# Supplementary Material (ESI) for New Journal of Chemistry # This journal is (c) The Royal Society of Chemistry and The Centre National de la Recherche Scientifique, 2010 data_global _journal_name_full 'New J.Chem.' _journal_coden_Cambridge 0440 _journal_volume ? _journal_page_first ? _journal_year ? _publ_contact_author_name 'Radu Semeniuc' _publ_contact_author_email rsemeniuc@eiu.edu _publ_section_title ; 8-Quinoline Based Ligands and Their Metallic Derivatives: A Structural and Statistical Investigation of Quinoline I a I stacking Interactions ; loop_ _publ_author_name 'Radu Semeniuc' 'Thomas Reamer' 'Mark Smith' # Attachment '- Cmpds_L-1-2.cif' data_L _database_code_depnum_ccdc_archive 'CCDC 750912' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C12 H9 N3 O2 S' _chemical_formula_sum 'C12 H9 N3 O2 S' _chemical_formula_weight 259.28 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' S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting Triclinic _symmetry_space_group_name_H-M 'P -1' _symmetry_space_group_name_Hall '-P 1' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 7.2730(4) _cell_length_b 8.8712(5) _cell_length_c 9.7087(5) _cell_angle_alpha 81.2380(10) _cell_angle_beta 70.7990(10) _cell_angle_gamma 67.7370(10) _cell_volume 547.19(5) _cell_formula_units_Z 2 _cell_measurement_temperature 150(2) _cell_measurement_reflns_used 5212 _cell_measurement_theta_min 3.169 _cell_measurement_theta_max 27.750 _exptl_crystal_description bar _exptl_crystal_colour colorless _exptl_crystal_size_max 0.34 _exptl_crystal_size_mid 0.30 _exptl_crystal_size_min 0.25 _exptl_crystal_density_meas 0 _exptl_crystal_density_diffrn 1.574 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 268 _exptl_absorpt_coefficient_mu 0.292 _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 150(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 'Bruker SMART APEX CCD diffractometer' _diffrn_measurement_method 'omega scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 7287 _diffrn_reflns_av_R_equivalents 0.0357 _diffrn_reflns_av_sigmaI/netI 0.0279 _diffrn_reflns_limit_h_min -9 _diffrn_reflns_limit_h_max 9 _diffrn_reflns_limit_k_min -11 _diffrn_reflns_limit_k_max 11 _diffrn_reflns_limit_l_min -12 _diffrn_reflns_limit_l_max 12 _diffrn_reflns_theta_min 2.22 _diffrn_reflns_theta_max 27.75 _reflns_number_total 2587 _reflns_number_gt 2400 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'SMART Version 5.625 (Bruker, 2001)' _computing_cell_refinement 'SAINT-Plus Version 6.45 (Bruker, 2001)' _computing_data_reduction 'SAINT-Plus Version 6.45 (Bruker, 2001)' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics various _computing_publication_material 'SHELXTL Version 6.14 (Bruker, 2000)' _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^)+(0.0406P)^2^+0.2354P] 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 refU _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 2587 _refine_ls_number_parameters 172 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0355 _refine_ls_R_factor_gt 0.0334 _refine_ls_wR_factor_ref 0.0866 _refine_ls_wR_factor_gt 0.0852 _refine_ls_goodness_of_fit_ref 1.086 _refine_ls_restrained_S_all 1.086 _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 S1 S 0.61548(5) 0.20733(4) 0.20114(3) 0.01828(11) Uani 1 1 d . . . C1 C 0.3483(2) 0.30487(17) 0.03483(15) 0.0220(3) Uani 1 1 d . . . H1 H 0.3810 0.3974 -0.0127 0.031(5) Uiso 1 1 calc R . . C2 C 0.2007(2) 0.25294(18) 0.02222(15) 0.0249(3) Uani 1 1 d . . . H2 H 0.1100 0.3009 -0.0365 0.034(5) Uiso 1 1 calc R . . C3 C 0.2112(2) 0.11300(18) 0.11482(15) 0.0242(3) Uani 1 1 d . . . H3 H 0.1252 0.0508 0.1269 0.031(5) Uiso 1 1 calc R . . C4 C 0.1577(2) 0.69471(17) 0.27247(16) 0.0237(3) Uani 1 1 d . . . H4 H 0.1318 0.7547 0.1868 0.032(5) Uiso 1 1 calc R . . C5 C 0.0500(2) 0.77288(17) 0.40705(17) 0.0258(3) Uani 1 1 d . . . H5 H -0.0433 0.8825 0.4107 0.033(5) Uiso 1 1 calc R . . C6 C 0.0822(2) 0.68833(17) 0.53151(16) 0.0238(3) Uani 1 1 d . . . H6 H 0.0104 0.7381 0.6234 0.028(4) Uiso 1 1 calc R . . C7 C 0.2239(2) 0.52537(16) 0.52276(15) 0.0196(3) Uani 1 1 d . . . C8 C 0.2666(2) 0.42971(17) 0.64701(15) 0.0226(3) Uani 1 1 d . . . H8 H 0.1994 0.4754 0.7408 0.029(4) Uiso 1 1 calc R . . C9 C 0.4030(2) 0.27262(18) 0.63383(15) 0.0231(3) Uani 1 1 d . . . H9 H 0.4286 0.2092 0.7182 0.038(5) Uiso 1 1 calc R . . C10 C 0.5058(2) 0.20476(16) 0.49479(15) 0.0204(3) Uani 1 1 d . . . H10 H 0.6007 0.0955 0.4858 0.026(4) Uiso 1 1 calc R . . C11 C 0.4699(2) 0.29548(16) 0.37228(14) 0.0177(3) Uani 1 1 d . . . C12 C 0.3262(2) 0.45910(15) 0.38168(14) 0.0174(3) Uani 1 1 d . . . N1 N 0.35326(18) 0.07757(14) 0.18295(13) 0.0223(2) Uani 1 1 d . . . N2 N 0.43999(17) 0.19593(14) 0.13033(12) 0.0193(2) Uani 1 1 d . . . N3 N 0.29154(18) 0.54426(14) 0.25772(12) 0.0204(2) Uani 1 1 d . . . O1 O 0.70798(15) 0.31396(12) 0.10330(11) 0.0232(2) Uani 1 1 d . . . O2 O 0.74173(15) 0.04360(12) 0.22586(11) 0.0245(2) Uani 1 1 d . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 S1 0.01636(17) 0.01794(18) 0.01987(17) -0.00122(12) -0.00560(12) -0.00490(12) C1 0.0245(7) 0.0228(7) 0.0186(6) 0.0007(5) -0.0075(5) -0.0076(5) C2 0.0237(7) 0.0319(8) 0.0200(7) -0.0021(5) -0.0074(5) -0.0097(6) C3 0.0226(7) 0.0279(7) 0.0238(7) -0.0050(5) -0.0047(5) -0.0111(6) C4 0.0244(7) 0.0211(7) 0.0263(7) 0.0023(5) -0.0121(6) -0.0058(5) C5 0.0223(7) 0.0187(6) 0.0339(8) -0.0033(6) -0.0101(6) -0.0020(5) C6 0.0207(6) 0.0242(7) 0.0251(7) -0.0069(5) -0.0040(5) -0.0062(5) C7 0.0188(6) 0.0215(6) 0.0206(6) -0.0015(5) -0.0055(5) -0.0095(5) C8 0.0263(7) 0.0272(7) 0.0169(6) -0.0008(5) -0.0048(5) -0.0137(6) C9 0.0284(7) 0.0267(7) 0.0195(6) 0.0052(5) -0.0103(5) -0.0148(6) C10 0.0213(6) 0.0181(6) 0.0245(7) 0.0028(5) -0.0102(5) -0.0084(5) C11 0.0172(6) 0.0185(6) 0.0187(6) -0.0020(5) -0.0052(5) -0.0074(5) C12 0.0174(6) 0.0177(6) 0.0192(6) -0.0001(5) -0.0065(5) -0.0079(5) N1 0.0231(6) 0.0199(6) 0.0245(6) -0.0017(4) -0.0051(5) -0.0097(5) N2 0.0209(5) 0.0184(5) 0.0200(5) -0.0007(4) -0.0070(4) -0.0077(4) N3 0.0222(6) 0.0198(6) 0.0202(5) 0.0009(4) -0.0086(4) -0.0070(5) O1 0.0201(5) 0.0260(5) 0.0234(5) -0.0003(4) -0.0040(4) -0.0103(4) O2 0.0214(5) 0.0203(5) 0.0288(5) -0.0026(4) -0.0094(4) -0.0018(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 S1 O1 1.4275(10) . ? S1 O2 1.4278(10) . ? S1 N2 1.6758(12) . ? S1 C11 1.7620(13) . ? C1 C2 1.363(2) . ? C1 N2 1.3723(17) . ? C1 H1 0.9500 . ? C2 C3 1.410(2) . ? C2 H2 0.9500 . ? C3 N1 1.3208(19) . ? C3 H3 0.9500 . ? C4 N3 1.3160(17) . ? C4 C5 1.412(2) . ? C4 H4 0.9500 . ? C5 C6 1.362(2) . ? C5 H5 0.9500 . ? C6 C7 1.4176(19) . ? C6 H6 0.9500 . ? C7 C8 1.4166(19) . ? C7 C12 1.4209(18) . ? C8 C9 1.366(2) . ? C8 H8 0.9500 . ? C9 C10 1.409(2) . ? C9 H9 0.9500 . ? C10 C11 1.3727(18) . ? C10 H10 0.9500 . ? C11 C12 1.4266(17) . ? C12 N3 1.3642(17) . ? N1 N2 1.3739(15) . ? 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 O1 S1 O2 119.85(6) . . ? O1 S1 N2 105.08(6) . . ? O2 S1 N2 106.58(6) . . ? O1 S1 C11 111.13(6) . . ? O2 S1 C11 107.95(6) . . ? N2 S1 C11 105.17(6) . . ? C2 C1 N2 105.77(12) . . ? C2 C1 H1 127.1 . . ? N2 C1 H1 127.1 . . ? C1 C2 C3 105.42(13) . . ? C1 C2 H2 127.3 . . ? C3 C2 H2 127.3 . . ? N1 C3 C2 112.82(13) . . ? N1 C3 H3 123.6 . . ? C2 C3 H3 123.6 . . ? N3 C4 C5 124.38(13) . . ? N3 C4 H4 117.8 . . ? C5 C4 H4 117.8 . . ? C6 C5 C4 118.83(13) . . ? C6 C5 H5 120.6 . . ? C4 C5 H5 120.6 . . ? C5 C6 C7 119.43(13) . . ? C5 C6 H6 120.3 . . ? C7 C6 H6 120.3 . . ? C8 C7 C6 122.82(13) . . ? C8 C7 C12 120.00(12) . . ? C6 C7 C12 117.18(12) . . ? C9 C8 C7 120.93(13) . . ? C9 C8 H8 119.5 . . ? C7 C8 H8 119.5 . . ? C8 C9 C10 119.87(13) . . ? C8 C9 H9 120.1 . . ? C10 C9 H9 120.1 . . ? C11 C10 C9 120.45(13) . . ? C11 C10 H10 119.8 . . ? C9 C10 H10 119.8 . . ? C10 C11 C12 121.37(12) . . ? C10 C11 S1 118.04(10) . . ? C12 C11 S1 120.53(10) . . ? N3 C12 C7 122.98(12) . . ? N3 C12 C11 119.65(12) . . ? C7 C12 C11 117.37(12) . . ? C3 N1 N2 103.18(11) . . ? C1 N2 N1 112.78(11) . . ? C1 N2 S1 127.55(10) . . ? N1 N2 S1 119.17(9) . . ? C4 N3 C12 117.19(12) . . ? 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 N2 C1 C2 C3 0.68(15) . . . . ? C1 C2 C3 N1 0.43(17) . . . . ? N3 C4 C5 C6 -1.0(2) . . . . ? C4 C5 C6 C7 0.6(2) . . . . ? C5 C6 C7 C8 179.69(13) . . . . ? C5 C6 C7 C12 0.22(19) . . . . ? C6 C7 C8 C9 179.46(13) . . . . ? C12 C7 C8 C9 -1.1(2) . . . . ? C7 C8 C9 C10 1.0(2) . . . . ? C8 C9 C10 C11 0.0(2) . . . . ? C9 C10 C11 C12 -0.9(2) . . . . ? C9 C10 C11 S1 176.16(10) . . . . ? O1 S1 C11 C10 -129.45(10) . . . . ? O2 S1 C11 C10 3.87(12) . . . . ? N2 S1 C11 C10 117.37(11) . . . . ? O1 S1 C11 C12 47.68(12) . . . . ? O2 S1 C11 C12 -179.00(10) . . . . ? N2 S1 C11 C12 -65.50(11) . . . . ? C8 C7 C12 N3 179.68(12) . . . . ? C6 C7 C12 N3 -0.84(19) . . . . ? C8 C7 C12 C11 0.15(18) . . . . ? C6 C7 C12 C11 179.63(11) . . . . ? C10 C11 C12 N3 -178.69(12) . . . . ? S1 C11 C12 N3 4.28(17) . . . . ? C10 C11 C12 C7 0.86(18) . . . . ? S1 C11 C12 C7 -176.18(9) . . . . ? C2 C3 N1 N2 -1.31(16) . . . . ? C2 C1 N2 N1 -1.57(16) . . . . ? C2 C1 N2 S1 -173.27(10) . . . . ? C3 N1 N2 C1 1.78(15) . . . . ? C3 N1 N2 S1 174.25(9) . . . . ? O1 S1 N2 C1 -21.62(13) . . . . ? O2 S1 N2 C1 -149.79(12) . . . . ? C11 S1 N2 C1 95.75(12) . . . . ? O1 S1 N2 N1 167.15(9) . . . . ? O2 S1 N2 N1 38.97(11) . . . . ? C11 S1 N2 N1 -75.48(11) . . . . ? C5 C4 N3 C12 0.4(2) . . . . ? C7 C12 N3 C4 0.52(19) . . . . ? C11 C12 N3 C4 -179.95(12) . . . . ? _diffrn_measured_fraction_theta_max 0.998 _diffrn_reflns_theta_full 27.75 _diffrn_measured_fraction_theta_full 0.998 _refine_diff_density_max 0.311 _refine_diff_density_min -0.457 _refine_diff_density_rms 0.076 #===END data_1 _database_code_depnum_ccdc_archive 'CCDC 750913' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C24 H18 Ag N6 O4 S2, C F3 O3 S' _chemical_formula_sum 'C25 H18 Ag F3 N6 O7 S3' _chemical_formula_weight 775.50 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' S S 0.1246 0.1234 '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 'P 21/n' _symmetry_space_group_name_Hall '-P 2yn' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -y-1/2, z-1/2' _cell_length_a 12.7305(6) _cell_length_b 13.6623(7) _cell_length_c 16.9108(8) _cell_angle_alpha 90.00 _cell_angle_beta 107.8980(10) _cell_angle_gamma 90.00 _cell_volume 2798.9(2) _cell_formula_units_Z 4 _cell_measurement_temperature 150(2) _cell_measurement_reflns_used 4595 _cell_measurement_theta_min 2.247 _cell_measurement_theta_max 24.934 _exptl_crystal_description needle _exptl_crystal_colour colorless _exptl_crystal_size_max 0.22 _exptl_crystal_size_mid 0.08 _exptl_crystal_size_min 0.06 _exptl_crystal_density_meas 0 _exptl_crystal_density_diffrn 1.840 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1552 _exptl_absorpt_coefficient_mu 1.022 _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 150(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 'Bruker SMART APEX CCD diffractometer' _diffrn_measurement_method 'omega scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 29665 _diffrn_reflns_av_R_equivalents 0.0790 _diffrn_reflns_av_sigmaI/netI 0.0627 _diffrn_reflns_limit_h_min -15 _diffrn_reflns_limit_h_max 15 _diffrn_reflns_limit_k_min -16 _diffrn_reflns_limit_k_max 16 _diffrn_reflns_limit_l_min -20 _diffrn_reflns_limit_l_max 20 _diffrn_reflns_theta_min 1.77 _diffrn_reflns_theta_max 25.05 _reflns_number_total 4953 _reflns_number_gt 3528 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'SMART Version 5.625 (Bruker, 2001)' _computing_cell_refinement 'SAINT-Plus Version 6.45 (Bruker, 2001)' _computing_data_reduction 'SAINT-Plus Version 6.45 (Bruker, 2001)' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics various _computing_publication_material 'SHELXTL Version 6.14 (Bruker, 2000)' _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^)+(0.0246P)^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 4953 _refine_ls_number_parameters 406 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0592 _refine_ls_R_factor_gt 0.0364 _refine_ls_wR_factor_ref 0.0729 _refine_ls_wR_factor_gt 0.0665 _refine_ls_goodness_of_fit_ref 0.908 _refine_ls_restrained_S_all 0.908 _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 0.41053(3) 0.27405(2) 0.223632(18) 0.02812(10) Uani 1 1 d . . . S1 S 0.31483(8) 0.35758(7) 0.38386(6) 0.0215(2) Uani 1 1 d . . . S2 S 0.50329(8) 0.35859(7) 0.05930(6) 0.0232(2) Uani 1 1 d . . . S3 S 0.98754(8) 0.33562(8) 0.25878(6) 0.0285(3) Uani 1 1 d . . . C1 C 0.2366(3) 0.1747(3) 0.4000(2) 0.0291(10) Uani 1 1 d . . . H1 H 0.2048 0.1902 0.4424 0.035 Uiso 1 1 calc R . . C2 C 0.2350(3) 0.0866(3) 0.3640(2) 0.0301(10) Uani 1 1 d . . . H2 H 0.2020 0.0282 0.3755 0.036 Uiso 1 1 calc R . . C3 C 0.2918(3) 0.0992(3) 0.3063(2) 0.0273(10) Uani 1 1 d . . . H3 H 0.3037 0.0485 0.2716 0.033 Uiso 1 1 calc R . . C4 C 0.6388(3) 0.3474(3) 0.3338(2) 0.0279(10) Uani 1 1 d . . . H4 H 0.6367 0.3375 0.2777 0.033 Uiso 1 1 calc R . . C5 C 0.7426(3) 0.3618(3) 0.3922(2) 0.0289(10) Uani 1 1 d . . . H5 H 0.8079 0.3622 0.3761 0.035 Uiso 1 1 calc R . . C6 C 0.7469(3) 0.3753(3) 0.4730(2) 0.0249(9) Uani 1 1 d . . . H6 H 0.8160 0.3850 0.5143 0.030 Uiso 1 1 calc R . . C7 C 0.6491(3) 0.3747(3) 0.4951(2) 0.0209(9) Uani 1 1 d . . . C8 C 0.6508(3) 0.3882(3) 0.5784(2) 0.0249(9) Uani 1 1 d . . . H8 H 0.7194 0.3964 0.6206 0.030 Uiso 1 1 calc R . . C9 C 0.5558(3) 0.3896(3) 0.5988(2) 0.0265(10) Uani 1 1 d . . . H9 H 0.5582 0.3982 0.6551 0.032 Uiso 1 1 calc R . . C10 C 0.4543(3) 0.3784(3) 0.5368(2) 0.0241(9) Uani 1 1 d . . . H10 H 0.3880 0.3804 0.5514 0.029 Uiso 1 1 calc R . . C11 C 0.4491(3) 0.3645(3) 0.4549(2) 0.0186(9) Uani 1 1 d . . . C12 C 0.5473(3) 0.3610(3) 0.4309(2) 0.0196(9) Uani 1 1 d . . . C13 C 0.5647(3) 0.1709(3) 0.0361(2) 0.0291(10) Uani 1 1 d . . . H13 H 0.5854 0.1833 -0.0124 0.035 Uiso 1 1 calc R . . C14 C 0.5685(3) 0.0844(3) 0.0744(2) 0.0313(10) Uani 1 1 d . . . H14 H 0.5931 0.0238 0.0589 0.038 Uiso 1 1 calc R . . C15 C 0.5290(3) 0.1012(3) 0.1416(2) 0.0284(10) Uani 1 1 d . . . H15 H 0.5223 0.0522 0.1796 0.034 Uiso 1 1 calc R . . C16 C 0.1817(3) 0.3450(3) 0.1125(2) 0.0246(9) Uani 1 1 d . . . H16 H 0.1837 0.3290 0.1677 0.029 Uiso 1 1 calc R . . C17 C 0.0791(3) 0.3699(3) 0.0560(2) 0.0272(10) Uani 1 1 d . . . H17 H 0.0149 0.3735 0.0733 0.033 Uiso 1 1 calc R . . C18 C 0.0737(3) 0.3888(3) -0.0238(2) 0.0293(10) Uani 1 1 d . . . H18 H 0.0048 0.4042 -0.0636 0.035 Uiso 1 1 calc R . . C19 C 0.1702(3) 0.3856(3) -0.0475(2) 0.0247(9) Uani 1 1 d . . . C20 C 0.1686(4) 0.4034(3) -0.1302(2) 0.0342(11) Uani 1 1 d . . . H20 H 0.1002 0.4174 -0.1712 0.041 Uiso 1 1 calc R . . C21 C 0.2615(4) 0.4010(3) -0.1524(2) 0.0351(11) Uani 1 1 d . . . H21 H 0.2579 0.4115 -0.2087 0.042 Uiso 1 1 calc R . . C22 C 0.3639(3) 0.3831(3) -0.0923(2) 0.0290(10) Uani 1 1 d . . . H22 H 0.4296 0.3823 -0.1078 0.035 Uiso 1 1 calc R . . C23 C 0.3685(3) 0.3668(3) -0.0109(2) 0.0212(9) Uani 1 1 d . . . C24 C 0.2721(3) 0.3639(3) 0.0146(2) 0.0190(9) Uani 1 1 d . . . C25 C 0.8519(4) 0.3054(4) 0.1877(3) 0.0450(13) Uani 1 1 d . . . N1 N 0.3270(2) 0.1901(2) 0.30559(18) 0.0217(7) Uani 1 1 d . . . N2 N 0.2923(2) 0.2373(2) 0.36450(18) 0.0214(7) Uani 1 1 d . . . N3 N 0.5436(2) 0.3464(2) 0.34955(18) 0.0232(7) Uani 1 1 d . . . N4 N 0.5024(3) 0.1940(2) 0.14556(18) 0.0250(8) Uani 1 1 d . . . N5 N 0.5255(2) 0.2377(2) 0.08020(18) 0.0225(7) Uani 1 1 d . . . N6 N 0.2755(2) 0.3420(2) 0.09485(18) 0.0205(7) Uani 1 1 d . . . O1 O 0.31091(19) 0.40278(18) 0.30687(15) 0.0236(6) Uani 1 1 d . . . O2 O 0.2382(2) 0.38326(19) 0.42585(15) 0.0283(7) Uani 1 1 d . . . O3 O 0.5091(2) 0.40407(18) 0.13624(15) 0.0246(6) Uani 1 1 d . . . O4 O 0.5799(2) 0.38235(19) 0.01629(15) 0.0308(7) Uani 1 1 d . . . O5 O 0.9706(2) 0.3307(3) 0.33886(16) 0.0507(9) Uani 1 1 d . . . O6 O 1.0080(2) 0.4322(2) 0.23252(17) 0.0409(8) Uani 1 1 d . . . O7 O 1.0567(2) 0.2616(2) 0.24232(17) 0.0392(7) Uani 1 1 d . . . F1 F 0.84732(19) 0.3145(2) 0.10842(14) 0.0528(8) Uani 1 1 d . . . F2 F 0.8227(3) 0.2152(3) 0.19736(18) 0.0865(11) Uani 1 1 d . . . F3 F 0.7745(2) 0.3654(3) 0.19910(15) 0.0706(10) 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 0.02928(18) 0.0378(2) 0.01907(16) -0.00089(15) 0.01014(13) -0.00182(16) S1 0.0205(5) 0.0229(6) 0.0211(5) -0.0011(4) 0.0063(4) 0.0004(4) S2 0.0242(6) 0.0259(6) 0.0205(5) 0.0000(4) 0.0085(4) -0.0035(5) S3 0.0235(6) 0.0416(7) 0.0194(6) -0.0016(5) 0.0053(4) 0.0041(5) C1 0.029(2) 0.031(3) 0.032(2) 0.010(2) 0.016(2) 0.002(2) C2 0.032(3) 0.020(2) 0.040(3) 0.006(2) 0.014(2) -0.0023(19) C3 0.030(2) 0.023(2) 0.025(2) -0.0001(18) 0.0038(19) 0.0015(19) C4 0.026(2) 0.038(3) 0.022(2) -0.0013(19) 0.0107(19) 0.002(2) C5 0.024(2) 0.033(3) 0.032(3) 0.002(2) 0.011(2) -0.0031(19) C6 0.018(2) 0.024(2) 0.028(2) 0.0003(18) 0.0010(18) -0.0022(18) C7 0.025(2) 0.014(2) 0.021(2) 0.0006(17) 0.0033(18) 0.0007(17) C8 0.028(2) 0.019(2) 0.022(2) -0.0015(17) -0.0012(19) 0.0000(18) C9 0.039(3) 0.025(2) 0.013(2) 0.0030(17) 0.0034(19) 0.0018(19) C10 0.031(2) 0.020(2) 0.022(2) 0.0015(17) 0.0095(19) 0.0034(18) C11 0.020(2) 0.015(2) 0.020(2) 0.0010(16) 0.0051(17) 0.0002(16) C12 0.025(2) 0.015(2) 0.019(2) 0.0006(17) 0.0068(17) -0.0008(17) C13 0.027(2) 0.039(3) 0.022(2) -0.006(2) 0.0091(19) 0.004(2) C14 0.031(3) 0.031(3) 0.026(2) -0.008(2) 0.0017(19) 0.006(2) C15 0.033(3) 0.025(3) 0.023(2) 0.0027(19) 0.0029(19) 0.002(2) C16 0.024(2) 0.027(2) 0.023(2) -0.0015(18) 0.0077(18) -0.0021(18) C17 0.021(2) 0.031(3) 0.031(2) -0.0019(19) 0.0098(19) 0.0012(19) C18 0.020(2) 0.031(3) 0.030(3) -0.0052(19) -0.0018(19) 0.0038(18) C19 0.026(2) 0.022(2) 0.023(2) -0.0019(18) 0.0020(19) 0.0026(18) C20 0.040(3) 0.037(3) 0.020(2) 0.003(2) 0.002(2) 0.009(2) C21 0.043(3) 0.044(3) 0.018(2) 0.006(2) 0.009(2) 0.008(2) C22 0.036(3) 0.030(3) 0.024(2) 0.0016(19) 0.013(2) 0.001(2) C23 0.028(2) 0.018(2) 0.017(2) -0.0022(16) 0.0056(17) 0.0000(17) C24 0.024(2) 0.014(2) 0.019(2) -0.0003(16) 0.0048(17) 0.0001(17) C25 0.026(3) 0.081(4) 0.028(3) 0.005(3) 0.009(2) -0.002(3) N1 0.0241(19) 0.0215(19) 0.0185(18) -0.0023(14) 0.0052(14) -0.0011(14) N2 0.0214(18) 0.0235(19) 0.0205(17) -0.0025(14) 0.0083(14) -0.0019(15) N3 0.0207(19) 0.029(2) 0.0210(18) -0.0018(15) 0.0076(15) -0.0007(15) N4 0.029(2) 0.029(2) 0.0156(18) 0.0035(15) 0.0051(15) 0.0050(15) N5 0.0225(18) 0.027(2) 0.0195(17) -0.0002(15) 0.0084(14) 0.0009(15) N6 0.0223(18) 0.0202(18) 0.0183(17) 0.0003(14) 0.0050(14) -0.0031(14) O1 0.0229(15) 0.0244(16) 0.0216(15) 0.0026(12) 0.0045(12) 0.0002(12) O2 0.0223(15) 0.0338(17) 0.0315(16) -0.0044(13) 0.0120(13) 0.0039(12) O3 0.0294(16) 0.0251(16) 0.0193(14) -0.0049(12) 0.0075(12) -0.0038(12) O4 0.0297(16) 0.0390(18) 0.0273(16) 0.0001(13) 0.0141(13) -0.0081(13) O5 0.0292(18) 0.107(3) 0.0176(16) -0.0005(17) 0.0096(13) -0.0004(17) O6 0.0452(19) 0.0314(18) 0.0415(18) 0.0000(15) 0.0066(15) 0.0066(15) O7 0.0393(18) 0.0383(19) 0.0390(17) -0.0016(14) 0.0106(14) 0.0148(14) F1 0.0340(15) 0.099(2) 0.0221(14) -0.0063(14) 0.0042(11) -0.0034(14) F2 0.079(2) 0.101(3) 0.061(2) 0.0189(19) -0.0050(17) -0.059(2) F3 0.0300(16) 0.146(3) 0.0366(17) 0.0021(17) 0.0110(13) 0.0198(18) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Ag1 N4 2.292(3) . ? Ag1 N1 2.296(3) . ? Ag1 N3 2.482(3) . ? Ag1 N6 2.501(3) . ? Ag1 O1 2.789(2) . ? Ag1 O3 2.838(2) . ? S1 O2 1.416(2) . ? S1 O1 1.428(2) . ? S1 N2 1.682(3) . ? S1 C11 1.764(4) . ? S2 O4 1.422(3) . ? S2 O3 1.423(2) . ? S2 N5 1.695(3) . ? S2 C23 1.765(4) . ? S3 O7 1.424(3) . ? S3 O5 1.437(3) . ? S3 O6 1.441(3) . ? S3 C25 1.822(5) . ? C1 C2 1.346(5) . ? C1 N2 1.363(4) . ? C1 H1 0.9500 . ? C2 C3 1.391(5) . ? C2 H2 0.9500 . ? C3 N1 1.323(4) . ? C3 H3 0.9500 . ? C4 N3 1.320(4) . ? C4 C5 1.399(5) . ? C4 H4 0.9500 . ? C5 C6 1.363(5) . ? C5 H5 0.9500 . ? C6 C7 1.406(5) . ? C6 H6 0.9500 . ? C7 C8 1.415(5) . ? C7 C12 1.424(5) . ? C8 C9 1.356(5) . ? C8 H8 0.9500 . ? C9 C10 1.400(5) . ? C9 H9 0.9500 . ? C10 C11 1.380(5) . ? C10 H10 0.9500 . ? C11 C12 1.429(5) . ? C12 N3 1.377(4) . ? C13 C14 1.341(5) . ? C13 N5 1.367(5) . ? C13 H13 0.9500 . ? C14 C15 1.396(5) . ? C14 H14 0.9500 . ? C15 N4 1.319(4) . ? C15 H15 0.9500 . ? C16 N6 1.318(4) . ? C16 C17 1.403(5) . ? C16 H16 0.9500 . ? C17 C18 1.355(5) . ? C17 H17 0.9500 . ? C18 C19 1.405(5) . ? C18 H18 0.9500 . ? C19 C20 1.413(5) . ? C19 C24 1.428(5) . ? C20 C21 1.347(5) . ? C20 H20 0.9500 . ? C21 C22 1.406(5) . ? C21 H21 0.9500 . ? C22 C23 1.378(5) . ? C22 H22 0.9500 . ? C23 C24 1.421(5) . ? C24 N6 1.377(4) . ? C25 F2 1.312(6) . ? C25 F1 1.330(5) . ? C25 F3 1.340(5) . ? N1 N2 1.369(4) . ? N4 N5 1.365(4) . ? 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 N4 Ag1 N1 121.48(11) . . ? N4 Ag1 N3 110.46(10) . . ? N1 Ag1 N3 90.07(10) . . ? N4 Ag1 N6 90.63(10) . . ? N1 Ag1 N6 112.91(10) . . ? N3 Ag1 N6 134.77(9) . . ? N4 Ag1 O1 169.40(9) . . ? N1 Ag1 O1 69.12(9) . . ? N3 Ag1 O1 67.19(8) . . ? N6 Ag1 O1 84.73(8) . . ? N4 Ag1 O3 67.25(9) . . ? N1 Ag1 O3 171.04(9) . . ? N3 Ag1 O3 84.45(8) . . ? N6 Ag1 O3 67.04(8) . . ? O1 Ag1 O3 102.16(7) . . ? O2 S1 O1 120.91(16) . . ? O2 S1 N2 103.69(15) . . ? O1 S1 N2 106.79(15) . . ? O2 S1 C11 108.55(16) . . ? O1 S1 C11 110.66(16) . . ? N2 S1 C11 104.86(16) . . ? O4 S2 O3 121.11(16) . . ? O4 S2 N5 103.46(16) . . ? O3 S2 N5 106.05(15) . . ? O4 S2 C23 108.63(17) . . ? O3 S2 C23 110.74(16) . . ? N5 S2 C23 105.49(16) . . ? O7 S3 O5 115.62(18) . . ? O7 S3 O6 114.16(18) . . ? O5 S3 O6 115.25(19) . . ? O7 S3 C25 103.2(2) . . ? O5 S3 C25 102.96(19) . . ? O6 S3 C25 103.2(2) . . ? C2 C1 N2 107.4(4) . . ? C2 C1 H1 126.3 . . ? N2 C1 H1 126.3 . . ? C1 C2 C3 105.6(4) . . ? C1 C2 H2 127.2 . . ? C3 C2 H2 127.2 . . ? N1 C3 C2 111.9(4) . . ? N1 C3 H3 124.1 . . ? C2 C3 H3 124.1 . . ? N3 C4 C5 125.9(4) . . ? N3 C4 H4 117.1 . . ? C5 C4 H4 117.1 . . ? C6 C5 C4 117.7(4) . . ? C6 C5 H5 121.2 . . ? C4 C5 H5 121.2 . . ? C5 C6 C7 120.0(4) . . ? C5 C6 H6 120.0 . . ? C7 C6 H6 120.0 . . ? C6 C7 C8 121.4(3) . . ? C6 C7 C12 118.1(3) . . ? C8 C7 C12 120.5(3) . . ? C9 C8 C7 120.9(4) . . ? C9 C8 H8 119.5 . . ? C7 C8 H8 119.5 . . ? C8 C9 C10 119.9(4) . . ? C8 C9 H9 120.1 . . ? C10 C9 H9 120.1 . . ? C11 C10 C9 121.0(4) . . ? C11 C10 H10 119.5 . . ? C9 C10 H10 119.5 . . ? C10 C11 C12 120.9(3) . . ? C10 C11 S1 115.4(3) . . ? C12 C11 S1 123.7(3) . . ? N3 C12 C7 121.6(3) . . ? N3 C12 C11 121.6(3) . . ? C7 C12 C11 116.8(3) . . ? C14 C13 N5 106.8(4) . . ? C14 C13 H13 126.6 . . ? N5 C13 H13 126.6 . . ? C13 C14 C15 106.3(4) . . ? C13 C14 H14 126.8 . . ? C15 C14 H14 126.8 . . ? N4 C15 C14 111.2(4) . . ? N4 C15 H15 124.4 . . ? C14 C15 H15 124.4 . . ? N6 C16 C17 124.9(4) . . ? N6 C16 H16 117.6 . . ? C17 C16 H16 117.6 . . ? C18 C17 C16 118.5(4) . . ? C18 C17 H17 120.8 . . ? C16 C17 H17 120.8 . . ? C17 C18 C19 119.8(4) . . ? C17 C18 H18 120.1 . . ? C19 C18 H18 120.1 . . ? C18 C19 C20 121.9(4) . . ? C18 C19 C24 118.2(3) . . ? C20 C19 C24 119.8(4) . . ? C21 C20 C19 121.6(4) . . ? C21 C20 H20 119.2 . . ? C19 C20 H20 119.2 . . ? C20 C21 C22 120.1(4) . . ? C20 C21 H21 119.9 . . ? C22 C21 H21 119.9 . . ? C23 C22 C21 119.7(4) . . ? C23 C22 H22 120.1 . . ? C21 C22 H22 120.1 . . ? C22 C23 C24 122.1(3) . . ? C22 C23 S2 114.6(3) . . ? C24 C23 S2 123.1(3) . . ? N6 C24 C23 122.4(3) . . ? N6 C24 C19 121.2(3) . . ? C23 C24 C19 116.4(3) . . ? F2 C25 F1 106.6(4) . . ? F2 C25 F3 107.9(4) . . ? F1 C25 F3 106.3(4) . . ? F2 C25 S3 112.2(3) . . ? F1 C25 S3 112.5(3) . . ? F3 C25 S3 110.9(3) . . ? C3 N1 N2 104.4(3) . . ? C3 N1 Ag1 134.1(3) . . ? N2 N1 Ag1 121.1(2) . . ? C1 N2 N1 110.7(3) . . ? C1 N2 S1 127.5(3) . . ? N1 N2 S1 121.8(2) . . ? C4 N3 C12 116.7(3) . . ? C4 N3 Ag1 104.9(2) . . ? C12 N3 Ag1 136.1(2) . . ? C15 N4 N5 104.9(3) . . ? C15 N4 Ag1 132.2(3) . . ? N5 N4 Ag1 122.2(2) . . ? N4 N5 C13 110.9(3) . . ? N4 N5 S2 122.1(2) . . ? C13 N5 S2 127.0(3) . . ? C16 N6 C24 117.4(3) . . ? C16 N6 Ag1 104.0(2) . . ? C24 N6 Ag1 138.1(2) . . ? S1 O1 Ag1 107.07(13) . . ? S2 O3 Ag1 107.19(13) . . ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag N2 C1 C2 C3 0.2(4) . . . . ? C1 C2 C3 N1 -0.2(5) . . . . ? N3 C4 C5 C6 0.6(6) . . . . ? C4 C5 C6 C7 -0.2(6) . . . . ? C5 C6 C7 C8 179.9(4) . . . . ? C5 C6 C7 C12 -0.8(5) . . . . ? C6 C7 C8 C9 178.6(3) . . . . ? C12 C7 C8 C9 -0.8(6) . . . . ? C7 C8 C9 C10 -0.6(6) . . . . ? C8 C9 C10 C11 0.9(6) . . . . ? C9 C10 C11 C12 0.1(5) . . . . ? C9 C10 C11 S1 -177.0(3) . . . . ? O2 S1 C11 C10 8.9(3) . . . . ? O1 S1 C11 C10 143.8(3) . . . . ? N2 S1 C11 C10 -101.4(3) . . . . ? O2 S1 C11 C12 -168.1(3) . . . . ? O1 S1 C11 C12 -33.2(4) . . . . ? N2 S1 C11 C12 81.6(3) . . . . ? C6 C7 C12 N3 1.5(5) . . . . ? C8 C7 C12 N3 -179.1(3) . . . . ? C6 C7 C12 C11 -177.7(3) . . . . ? C8 C7 C12 C11 1.7(5) . . . . ? C10 C11 C12 N3 179.4(3) . . . . ? S1 C11 C12 N3 -3.7(5) . . . . ? C10 C11 C12 C7 -1.4(5) . . . . ? S1 C11 C12 C7 175.5(3) . . . . ? N5 C13 C14 C15 0.8(4) . . . . ? C13 C14 C15 N4 -0.3(5) . . . . ? N6 C16 C17 C18 2.8(6) . . . . ? C16 C17 C18 C19 -1.7(6) . . . . ? C17 C18 C19 C20 179.1(4) . . . . ? C17 C18 C19 C24 -1.0(6) . . . . ? C18 C19 C20 C21 179.4(4) . . . . ? C24 C19 C20 C21 -0.4(6) . . . . ? C19 C20 C21 C22 -1.8(6) . . . . ? C20 C21 C22 C23 0.9(6) . . . . ? C21 C22 C23 C24 2.3(6) . . . . ? C21 C22 C23 S2 -173.5(3) . . . . ? O4 S2 C23 C22 6.6(3) . . . . ? O3 S2 C23 C22 141.9(3) . . . . ? N5 S2 C23 C22 -103.8(3) . . . . ? O4 S2 C23 C24 -169.1(3) . . . . ? O3 S2 C23 C24 -33.8(4) . . . . ? N5 S2 C23 C24 80.6(3) . . . . ? C22 C23 C24 N6 176.2(3) . . . . ? S2 C23 C24 N6 -8.5(5) . . . . ? C22 C23 C24 C19 -4.3(5) . . . . ? S2 C23 C24 C19 171.1(3) . . . . ? C18 C19 C24 N6 3.0(5) . . . . ? C20 C19 C24 N6 -177.1(3) . . . . ? C18 C19 C24 C23 -176.6(3) . . . . ? C20 C19 C24 C23 3.3(5) . . . . ? O7 S3 C25 F2 55.3(4) . . . . ? O5 S3 C25 F2 -65.4(4) . . . . ? O6 S3 C25 F2 174.4(3) . . . . ? O7 S3 C25 F1 -65.0(4) . . . . ? O5 S3 C25 F1 174.3(3) . . . . ? O6 S3 C25 F1 54.1(4) . . . . ? O7 S3 C25 F3 176.1(3) . . . . ? O5 S3 C25 F3 55.4(4) . . . . ? O6 S3 C25 F3 -64.8(4) . . . . ? C2 C3 N1 N2 0.1(4) . . . . ? C2 C3 N1 Ag1 -173.3(3) . . . . ? N4 Ag1 N1 C3 -20.9(4) . . . . ? N3 Ag1 N1 C3 -135.2(3) . . . . ? N6 Ag1 N1 C3 84.9(4) . . . . ? O1 Ag1 N1 C3 159.3(4) . . . . ? N4 Ag1 N1 N2 166.5(2) . . . . ? N3 Ag1 N1 N2 52.2(2) . . . . ? N6 Ag1 N1 N2 -87.7(3) . . . . ? O1 Ag1 N1 N2 -13.2(2) . . . . ? C2 C1 N2 N1 -0.1(4) . . . . ? C2 C1 N2 S1 177.7(3) . . . . ? C3 N1 N2 C1 0.0(4) . . . . ? Ag1 N1 N2 C1 174.5(2) . . . . ? C3 N1 N2 S1 -178.0(2) . . . . ? Ag1 N1 N2 S1 -3.5(4) . . . . ? O2 S1 N2 C1 -16.0(4) . . . . ? O1 S1 N2 C1 -144.8(3) . . . . ? C11 S1 N2 C1 97.8(3) . . . . ? O2 S1 N2 N1 161.6(3) . . . . ? O1 S1 N2 N1 32.9(3) . . . . ? C11 S1 N2 N1 -84.6(3) . . . . ? C5 C4 N3 C12 0.1(6) . . . . ? C5 C4 N3 Ag1 -165.4(3) . . . . ? C7 C12 N3 C4 -1.2(5) . . . . ? C11 C12 N3 C4 178.0(3) . . . . ? C7 C12 N3 Ag1 158.5(3) . . . . ? C11 C12 N3 Ag1 -22.4(5) . . . . ? N4 Ag1 N3 C4 17.2(3) . . . . ? N1 Ag1 N3 C4 141.1(2) . . . . ? N6 Ag1 N3 C4 -95.5(3) . . . . ? O1 Ag1 N3 C4 -151.7(3) . . . . ? O3 Ag1 N3 C4 -46.0(2) . . . . ? N4 Ag1 N3 C12 -144.0(3) . . . . ? N1 Ag1 N3 C12 -20.1(3) . . . . ? N6 Ag1 N3 C12 103.2(3) . . . . ? O1 Ag1 N3 C12 47.1(3) . . . . ? O3 Ag1 N3 C12 152.8(3) . . . . ? C14 C15 N4 N5 -0.3(4) . . . . ? C14 C15 N4 Ag1 169.8(3) . . . . ? N1 Ag1 N4 C15 -7.3(4) . . . . ? N3 Ag1 N4 C15 96.0(3) . . . . ? N6 Ag1 N4 C15 -124.9(3) . . . . ? O1 Ag1 N4 C15 171.2(4) . . . . ? O3 Ag1 N4 C15 170.4(4) . . . . ? N1 Ag1 N4 N5 161.3(2) . . . . ? N3 Ag1 N4 N5 -95.4(3) . . . . ? N6 Ag1 N4 N5 43.7(3) . . . . ? O1 Ag1 N4 N5 -20.2(7) . . . . ? O3 Ag1 N4 N5 -21.0(2) . . . . ? C15 N4 N5 C13 0.8(4) . . . . ? Ag1 N4 N5 C13 -170.5(2) . . . . ? C15 N4 N5 S2 179.5(3) . . . . ? Ag1 N4 N5 S2 8.2(4) . . . . ? C14 C13 N5 N4 -1.1(4) . . . . ? C14 C13 N5 S2 -179.7(3) . . . . ? O4 S2 N5 N4 154.3(3) . . . . ? O3 S2 N5 N4 25.9(3) . . . . ? C23 S2 N5 N4 -91.6(3) . . . . ? O4 S2 N5 C13 -27.2(3) . . . . ? O3 S2 N5 C13 -155.7(3) . . . . ? C23 S2 N5 C13 86.8(3) . . . . ? C17 C16 N6 C24 -0.9(6) . . . . ? C17 C16 N6 Ag1 -173.9(3) . . . . ? C23 C24 N6 C16 177.5(3) . . . . ? C19 C24 N6 C16 -2.1(5) . . . . ? C23 C24 N6 Ag1 -12.6(6) . . . . ? C19 C24 N6 Ag1 167.9(3) . . . . ? N4 Ag1 N6 C16 145.6(2) . . . . ? N1 Ag1 N6 C16 20.8(3) . . . . ? N3 Ag1 N6 C16 -94.1(3) . . . . ? O1 Ag1 N6 C16 -43.9(2) . . . . ? O3 Ag1 N6 C16 -149.5(2) . . . . ? N4 Ag1 N6 C24 -25.2(4) . . . . ? N1 Ag1 N6 C24 -150.0(3) . . . . ? N3 Ag1 N6 C24 95.1(4) . . . . ? O1 Ag1 N6 C24 145.3(3) . . . . ? O3 Ag1 N6 C24 39.7(3) . . . . ? O2 S1 O1 Ag1 -155.91(14) . . . . ? N2 S1 O1 Ag1 -37.95(15) . . . . ? C11 S1 O1 Ag1 75.63(16) . . . . ? N4 Ag1 O1 S1 -148.0(4) . . . . ? N1 Ag1 O1 S1 30.59(13) . . . . ? N3 Ag1 O1 S1 -68.73(14) . . . . ? N6 Ag1 O1 S1 147.57(14) . . . . ? O3 Ag1 O1 S1 -147.31(12) . . . . ? O4 S2 O3 Ag1 -154.66(14) . . . . ? N5 S2 O3 Ag1 -37.50(16) . . . . ? C23 S2 O3 Ag1 76.46(17) . . . . ? N4 Ag1 O3 S2 34.28(14) . . . . ? N3 Ag1 O3 S2 149.22(15) . . . . ? N6 Ag1 O3 S2 -66.72(14) . . . . ? O1 Ag1 O3 S2 -145.58(13) . . . . ? _diffrn_measured_fraction_theta_max 1.000 _diffrn_reflns_theta_full 25.05 _diffrn_measured_fraction_theta_full 1.000 _refine_diff_density_max 0.553 _refine_diff_density_min -0.344 _refine_diff_density_rms 0.082 #===END data_2 _database_code_depnum_ccdc_archive 'CCDC 750914' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C24 H18 Ag N6 O4 S2, B F4, 0.5(C3 H6 O)' _chemical_formula_sum 'C25.50 H21 Ag B F4 N6 O4.50 S2' _chemical_formula_weight 742.28 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' S S 0.1246 0.1234 '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 'C 2/c' _symmetry_space_group_name_Hall '-C 2yc' 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 25.4562(8) _cell_length_b 8.5807(3) _cell_length_c 26.1156(9) _cell_angle_alpha 90.00 _cell_angle_beta 93.6660(10) _cell_angle_gamma 90.00 _cell_volume 5692.8(3) _cell_formula_units_Z 8 _cell_measurement_temperature 150(2) _cell_measurement_reflns_used 8779 _cell_measurement_theta_min 2.166 _cell_measurement_theta_max 27.900 _exptl_crystal_description chunk _exptl_crystal_colour colorless _exptl_crystal_size_max 0.46 _exptl_crystal_size_mid 0.32 _exptl_crystal_size_min 0.24 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.732 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 2976 _exptl_absorpt_coefficient_mu 0.928 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.6747 _exptl_absorpt_correction_T_max 0.8079 _exptl_absorpt_process_details 'SADABS Version 2.05 (Bruker, 2001)' _exptl_special_details ; Data crystal cleaved from massive coffin-shaped piece ; _diffrn_ambient_temperature 150(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 'Bruker SMART APEX CCD diffractometer' _diffrn_measurement_method 'omega scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 52061 _diffrn_reflns_av_R_equivalents 0.0296 _diffrn_reflns_av_sigmaI/netI 0.0168 _diffrn_reflns_limit_h_min -33 _diffrn_reflns_limit_h_max 33 _diffrn_reflns_limit_k_min -11 _diffrn_reflns_limit_k_max 11 _diffrn_reflns_limit_l_min -34 _diffrn_reflns_limit_l_max 34 _diffrn_reflns_theta_min 1.56 _diffrn_reflns_theta_max 27.91 _reflns_number_total 6826 _reflns_number_gt 6323 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'SMART Version 5.625 (Bruker, 2001)' _computing_cell_refinement 'SAINT-Plus Version 6.45 (Bruker, 2001)' _computing_data_reduction 'SAINT-Plus Version 6.45 (Bruker, 2001)' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics various _computing_publication_material 'SHELXTL Version 6.14 (Bruker, 2000)' _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^)+(0.0488P)^2^+11.2259P] 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 6826 _refine_ls_number_parameters 395 _refine_ls_number_restraints 2 _refine_ls_R_factor_all 0.0380 _refine_ls_R_factor_gt 0.0352 _refine_ls_wR_factor_ref 0.0948 _refine_ls_wR_factor_gt 0.0927 _refine_ls_goodness_of_fit_ref 1.069 _refine_ls_restrained_S_all 1.069 _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 0.606934(7) 0.51428(2) 0.109743(7) 0.03470(7) Uani 1 1 d . . . S1 S 0.60598(2) 0.88158(7) 0.05831(2) 0.02981(12) Uani 1 1 d . . . S2 S 0.49107(2) 0.28781(8) 0.07219(2) 0.03657(14) Uani 1 1 d . . . B1 B 0.74384(10) 0.3519(3) 0.17234(10) 0.0325(5) Uani 1 1 d . . . C1 C 0.67154(10) 0.9871(3) 0.13877(11) 0.0375(5) Uani 1 1 d . . . H1 H 0.6739 1.0923 0.1278 0.045 Uiso 1 1 calc R . . C2 C 0.69504(10) 0.9243(3) 0.18176(10) 0.0414(6) Uani 1 1 d . . . H2 H 0.7169 0.9761 0.2072 0.050 Uiso 1 1 calc R . . C3 C 0.68049(10) 0.7662(3) 0.18102(10) 0.0407(6) Uani 1 1 d . . . H3 H 0.6916 0.6927 0.2067 0.049 Uiso 1 1 calc R . . C4 C 0.66569(11) 0.4110(3) 0.01630(11) 0.0429(6) Uani 1 1 d . . . H4 H 0.6549 0.3250 0.0360 0.051 Uiso 1 1 calc R . . C5 C 0.69742(11) 0.3801(3) -0.02444(11) 0.0447(6) Uani 1 1 d . . . H5 H 0.7075 0.2764 -0.0319 0.054 Uiso 1 1 calc R . . C6 C 0.71355(10) 0.5014(3) -0.05303(10) 0.0374(5) Uani 1 1 d . . . H6 H 0.7353 0.4834 -0.0807 0.045 Uiso 1 1 calc R . . C7 C 0.69786(8) 0.6536(3) -0.04136(8) 0.0286(4) Uani 1 1 d . . . C8 C 0.71304(9) 0.7828(3) -0.07044(9) 0.0339(5) Uani 1 1 d . . . H8 H 0.7352 0.7669 -0.0979 0.041 Uiso 1 1 calc R . . C9 C 0.69658(10) 0.9291(3) -0.06004(9) 0.0373(5) Uani 1 1 d . . . H9 H 0.7071 1.0148 -0.0800 0.045 Uiso 1 1 calc R . . C10 C 0.66376(10) 0.9527(3) -0.01940(9) 0.0337(5) Uani 1 1 d . . . H10 H 0.6518 1.0548 -0.0123 0.040 Uiso 1 1 calc R . . C11 C 0.64879(8) 0.8300(3) 0.01022(8) 0.0265(4) Uani 1 1 d . . . C12 C 0.66492(8) 0.6746(3) 0.00056(8) 0.0258(4) Uani 1 1 d . . . C13 C 0.51720(10) 0.1052(3) 0.15650(10) 0.0417(6) Uani 1 1 d . . . H13 H 0.4893 0.0320 0.1518 0.050 Uiso 1 1 calc R . . C14 C 0.55502(12) 0.1079(3) 0.19558(11) 0.0471(6) Uani 1 1 d . . . H14 H 0.5592 0.0373 0.2236 0.056 Uiso 1 1 calc R . . C15 C 0.58657(10) 0.2365(3) 0.18593(10) 0.0390(5) Uani 1 1 d . . . H15 H 0.6165 0.2668 0.2073 0.047 Uiso 1 1 calc R . . C16 C 0.37012(10) 0.2271(5) 0.17961(11) 0.0600(9) Uani 1 1 d . . . H16 H 0.3655 0.1230 0.1909 0.072 Uiso 1 1 calc R . . C17 C 0.33732(12) 0.3418(6) 0.19752(12) 0.0709(12) Uani 1 1 d . . . H17 H 0.3104 0.3152 0.2196 0.085 Uiso 1 1 calc R . . C18 C 0.34407(13) 0.4924(6) 0.18321(14) 0.0682(12) Uani 1 1 d . . . H18 H 0.3228 0.5724 0.1961 0.082 Uiso 1 1 calc R . . C19 C 0.38337(11) 0.5290(5) 0.14867(12) 0.0560(9) Uani 1 1 d . . . C20 C 0.39210(13) 0.6813(5) 0.13086(14) 0.0671(10) Uani 1 1 d . . . H20 H 0.3718 0.7650 0.1429 0.080 Uiso 1 1 calc R . . C21 C 0.42985(13) 0.7111(5) 0.09590(15) 0.0638(9) Uani 1 1 d . . . H21 H 0.4353 0.8143 0.0841 0.077 Uiso 1 1 calc R . . C22 C 0.45992(10) 0.5868(4) 0.07811(11) 0.0474(7) Uani 1 1 d . . . H22 H 0.4856 0.6057 0.0540 0.057 Uiso 1 1 calc R . . C23 C 0.45204(9) 0.4388(4) 0.09558(9) 0.0391(6) Uani 1 1 d . . . C24 C 0.41349(9) 0.4037(4) 0.13160(10) 0.0454(7) Uani 1 1 d . . . N1 N 0.64930(8) 0.7327(2) 0.13998(7) 0.0352(4) Uani 1 1 d . . . N2 N 0.64357(7) 0.8699(2) 0.11407(7) 0.0308(4) Uani 1 1 d . . . N3 N 0.64972(8) 0.5514(2) 0.02927(8) 0.0322(4) Uani 1 1 d . . . N4 N 0.57001(7) 0.3108(2) 0.14372(7) 0.0306(4) Uani 1 1 d . . . N5 N 0.52699(7) 0.2278(2) 0.12548(7) 0.0318(4) Uani 1 1 d . . . N6 N 0.40748(9) 0.2545(4) 0.14765(9) 0.0488(6) Uani 1 1 d . . . O1 O 0.56549(6) 0.7686(2) 0.06228(7) 0.0354(4) Uani 1 1 d . . . O2 O 0.59479(7) 1.0439(2) 0.05365(7) 0.0417(4) Uani 1 1 d . . . O3 O 0.52811(7) 0.3568(3) 0.04043(7) 0.0432(4) Uani 1 1 d . . . O4 O 0.46100(8) 0.1558(3) 0.05605(7) 0.0516(5) Uani 1 1 d . . . F1 F 0.75277(8) 0.2489(2) 0.21256(7) 0.0605(5) Uani 1 1 d . . . F2 F 0.75098(11) 0.2776(2) 0.12665(7) 0.0775(7) Uani 1 1 d . . . F3 F 0.77626(9) 0.4786(3) 0.17724(8) 0.0708(6) Uani 1 1 d . . . F4 F 0.69272(8) 0.3978(3) 0.17348(11) 0.0867(8) Uani 1 1 d . . . O1S O 0.4715(2) 0.8303(7) 0.2263(2) 0.0764(14) Uiso 0.50 1 d PD A -1 C1S C 0.4895(2) 0.7071(7) 0.2393(2) 0.0499(14) Uiso 0.50 1 d PD A -1 C2S C 0.5373(3) 0.6582(11) 0.2115(3) 0.073(2) Uiso 0.50 1 d PD A -1 H2S1 H 0.5259 0.6169 0.1776 0.109 Uiso 0.50 1 calc PR A -1 H2S2 H 0.5567 0.5775 0.2314 0.109 Uiso 0.50 1 calc PR A -1 H2S3 H 0.5602 0.7486 0.2075 0.109 Uiso 0.50 1 calc PR A -1 C3S C 0.4733(4) 0.5890(13) 0.2775(4) 0.098(3) Uiso 0.50 1 d PD A -1 H3S1 H 0.4857 0.6219 0.3122 0.147 Uiso 0.50 1 calc PR A -1 H3S2 H 0.4887 0.4877 0.2699 0.147 Uiso 0.50 1 calc PR A -1 H3S3 H 0.4348 0.5803 0.2755 0.147 Uiso 0.50 1 calc PR A -1 loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Ag1 0.03677(11) 0.03279(11) 0.03471(11) 0.00684(7) 0.00352(7) -0.00469(7) S1 0.0288(2) 0.0304(3) 0.0307(3) 0.0028(2) 0.0058(2) 0.0034(2) S2 0.0309(3) 0.0543(4) 0.0247(3) 0.0001(2) 0.0027(2) -0.0060(2) B1 0.0344(12) 0.0322(13) 0.0311(12) 0.0013(10) 0.0037(10) -0.0034(10) C1 0.0356(12) 0.0338(12) 0.0441(14) -0.0078(10) 0.0094(10) -0.0033(9) C2 0.0337(11) 0.0503(15) 0.0402(13) -0.0132(12) 0.0031(10) -0.0039(11) C3 0.0411(13) 0.0484(15) 0.0321(12) -0.0013(11) -0.0013(10) -0.0012(11) C4 0.0535(15) 0.0298(12) 0.0468(14) 0.0022(11) 0.0145(12) -0.0039(11) C5 0.0535(15) 0.0310(13) 0.0509(15) -0.0084(11) 0.0134(12) 0.0010(11) C6 0.0368(12) 0.0427(14) 0.0334(12) -0.0097(10) 0.0073(10) -0.0036(10) C7 0.0265(9) 0.0356(11) 0.0234(10) -0.0041(8) 0.0006(7) -0.0046(8) C8 0.0335(11) 0.0454(14) 0.0231(10) -0.0013(9) 0.0039(8) -0.0076(10) C9 0.0424(12) 0.0401(13) 0.0296(11) 0.0076(10) 0.0043(9) -0.0089(11) C10 0.0374(11) 0.0308(11) 0.0328(12) 0.0042(9) 0.0020(9) -0.0030(9) C11 0.0251(9) 0.0305(11) 0.0240(9) 0.0011(8) 0.0022(7) -0.0020(8) C12 0.0238(9) 0.0308(11) 0.0227(9) 0.0004(8) -0.0008(7) -0.0040(8) C13 0.0422(13) 0.0401(14) 0.0438(14) 0.0053(11) 0.0094(11) -0.0078(11) C14 0.0528(15) 0.0464(15) 0.0421(14) 0.0157(12) 0.0033(12) -0.0058(12) C15 0.0429(13) 0.0415(14) 0.0321(12) 0.0047(10) -0.0011(10) -0.0032(11) C16 0.0333(13) 0.112(3) 0.0348(14) 0.0089(16) 0.0029(11) -0.0111(16) C17 0.0340(14) 0.145(4) 0.0334(14) 0.006(2) 0.0037(11) 0.0069(19) C18 0.0345(14) 0.126(4) 0.0436(17) -0.0098(19) 0.0001(12) 0.0234(18) C19 0.0332(13) 0.095(3) 0.0385(15) -0.0062(15) -0.0052(11) 0.0164(15) C20 0.0453(16) 0.093(3) 0.061(2) -0.017(2) -0.0101(14) 0.0262(17) C21 0.0548(18) 0.065(2) 0.069(2) 0.0006(17) -0.0219(16) 0.0123(16) C22 0.0343(12) 0.0618(18) 0.0445(15) 0.0051(13) -0.0083(11) 0.0019(12) C23 0.0245(10) 0.0619(17) 0.0302(11) -0.0004(11) -0.0027(8) 0.0013(11) C24 0.0241(10) 0.082(2) 0.0293(12) -0.0029(13) -0.0026(9) 0.0008(12) N1 0.0414(11) 0.0353(11) 0.0286(10) 0.0025(8) 0.0000(8) -0.0020(9) N2 0.0343(9) 0.0299(10) 0.0286(9) -0.0015(7) 0.0050(7) -0.0018(8) N3 0.0356(10) 0.0290(9) 0.0325(10) 0.0016(8) 0.0068(8) -0.0032(8) N4 0.0335(9) 0.0319(10) 0.0263(9) -0.0005(7) 0.0032(7) -0.0019(8) N5 0.0302(9) 0.0375(10) 0.0281(9) 0.0005(8) 0.0048(7) -0.0055(8) N6 0.0317(10) 0.0834(19) 0.0314(11) 0.0014(11) 0.0023(8) -0.0125(11) O1 0.0273(7) 0.0445(10) 0.0348(9) 0.0050(7) 0.0036(6) -0.0012(7) O2 0.0461(10) 0.0343(9) 0.0456(10) 0.0043(8) 0.0107(8) 0.0121(8) O3 0.0354(8) 0.0650(13) 0.0301(8) 0.0103(8) 0.0075(7) 0.0022(8) O4 0.0482(10) 0.0691(14) 0.0369(10) -0.0099(9) -0.0009(8) -0.0164(10) F1 0.0837(13) 0.0562(11) 0.0417(9) 0.0116(8) 0.0031(9) 0.0141(10) F2 0.146(2) 0.0502(11) 0.0393(10) -0.0104(8) 0.0313(11) -0.0274(12) F3 0.0790(14) 0.0741(14) 0.0605(12) -0.0120(10) 0.0138(10) -0.0454(11) F4 0.0445(10) 0.0929(18) 0.124(2) 0.0402(15) 0.0112(11) 0.0190(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 N4 2.1966(19) . ? Ag1 N1 2.278(2) . ? Ag1 N3 2.4491(19) . ? Ag1 O1 2.6917(18) . ? Ag1 F4 2.841(2) . ? Ag1 O3 2.944(2) . ? S1 O1 1.4234(17) . ? S1 O2 1.4251(19) . ? S1 N2 1.694(2) . ? S1 C11 1.771(2) . ? S2 O4 1.416(2) . ? S2 O3 1.4238(18) . ? S2 N5 1.696(2) . ? S2 C23 1.766(3) . ? B1 F4 1.362(3) . ? B1 F3 1.366(3) . ? B1 F2 1.375(3) . ? B1 F1 1.381(3) . ? C1 C2 1.350(4) . ? C1 N2 1.370(3) . ? C1 H1 0.9500 . ? C2 C3 1.406(4) . ? C2 H2 0.9500 . ? C3 N1 1.324(3) . ? C3 H3 0.9500 . ? C4 N3 1.323(3) . ? C4 C5 1.402(4) . ? C4 H4 0.9500 . ? C5 C6 1.359(4) . ? C5 H5 0.9500 . ? C6 C7 1.405(3) . ? C6 H6 0.9500 . ? C7 C8 1.411(3) . ? C7 C12 1.432(3) . ? C8 C9 1.357(4) . ? C8 H8 0.9500 . ? C9 C10 1.407(3) . ? C9 H9 0.9500 . ? C10 C11 1.374(3) . ? C10 H10 0.9500 . ? C11 C12 1.423(3) . ? C12 N3 1.366(3) . ? C13 C14 1.358(4) . ? C13 N5 1.360(3) . ? C13 H13 0.9500 . ? C14 C15 1.397(4) . ? C14 H14 0.9500 . ? C15 N4 1.319(3) . ? C15 H15 0.9500 . ? C16 N6 1.326(3) . ? C16 C17 1.391(6) . ? C16 H16 0.9500 . ? C17 C18 1.359(6) . ? C17 H17 0.9500 . ? C18 C19 1.425(5) . ? C18 H18 0.9500 . ? C19 C20 1.409(6) . ? C19 C24 1.410(5) . ? C20 C21 1.391(6) . ? C20 H20 0.9500 . ? C21 C22 1.409(5) . ? C21 H21 0.9500 . ? C22 C23 1.368(4) . ? C22 H22 0.9500 . ? C23 C24 1.434(3) . ? C24 N6 1.358(4) . ? N1 N2 1.361(3) . ? N4 N5 1.367(3) . ? O1S C1S 1.194(6) . ? C1S C3S 1.499(8) . ? C1S C2S 1.514(8) . ? C2S H2S1 0.9800 . ? C2S H2S2 0.9800 . ? C2S H2S3 0.9800 . ? C3S H3S1 0.9800 . ? C3S H3S2 0.9800 . ? C3S H3S3 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 N4 Ag1 N1 135.98(7) . . ? N4 Ag1 N3 132.48(7) . . ? N1 Ag1 N3 87.92(7) . . ? N4 Ag1 O1 131.69(6) . . ? N1 Ag1 O1 69.85(6) . . ? N3 Ag1 O1 71.46(6) . . ? N4 Ag1 F4 79.43(7) . . ? N1 Ag1 F4 75.95(8) . . ? N3 Ag1 F4 100.44(7) . . ? O1 Ag1 F4 144.97(7) . . ? N4 Ag1 O3 65.86(6) . . ? N1 Ag1 O3 151.62(6) . . ? N3 Ag1 O3 81.67(6) . . ? O1 Ag1 O3 81.80(5) . . ? F4 Ag1 O3 131.83(7) . . ? O1 S1 O2 122.00(11) . . ? O1 S1 N2 105.60(10) . . ? O2 S1 N2 103.30(11) . . ? O1 S1 C11 111.28(11) . . ? O2 S1 C11 108.20(11) . . ? N2 S1 C11 104.81(10) . . ? O4 S2 O3 121.63(12) . . ? O4 S2 N5 104.72(12) . . ? O3 S2 N5 105.19(10) . . ? O4 S2 C23 112.62(13) . . ? O3 S2 C23 107.75(13) . . ? N5 S2 C23 103.00(11) . . ? F4 B1 F3 109.9(3) . . ? F4 B1 F2 109.4(3) . . ? F3 B1 F2 109.7(2) . . ? F4 B1 F1 106.2(2) . . ? F3 B1 F1 111.7(2) . . ? F2 B1 F1 109.8(2) . . ? C2 C1 N2 106.7(2) . . ? C2 C1 H1 126.6 . . ? N2 C1 H1 126.6 . . ? C1 C2 C3 105.8(2) . . ? C1 C2 H2 127.1 . . ? C3 C2 H2 127.1 . . ? N1 C3 C2 111.4(2) . . ? N1 C3 H3 124.3 . . ? C2 C3 H3 124.3 . . ? N3 C4 C5 124.6(2) . . ? N3 C4 H4 117.7 . . ? C5 C4 H4 117.7 . . ? C6 C5 C4 118.8(2) . . ? C6 C5 H5 120.6 . . ? C4 C5 H5 120.6 . . ? C5 C6 C7 119.5(2) . . ? C5 C6 H6 120.2 . . ? C7 C6 H6 120.2 . . ? C6 C7 C8 121.4(2) . . ? C6 C7 C12 118.1(2) . . ? C8 C7 C12 120.4(2) . . ? C9 C8 C7 121.3(2) . . ? C9 C8 H8 119.3 . . ? C7 C8 H8 119.3 . . ? C8 C9 C10 119.3(2) . . ? C8 C9 H9 120.3 . . ? C10 C9 H9 120.3 . . ? C11 C10 C9 120.9(2) . . ? C11 C10 H10 119.5 . . ? C9 C10 H10 119.5 . . ? C10 C11 C12 121.6(2) . . ? C10 C11 S1 114.41(18) . . ? C12 C11 S1 123.89(16) . . ? N3 C12 C11 122.20(19) . . ? N3 C12 C7 121.5(2) . . ? C11 C12 C7 116.28(19) . . ? C14 C13 N5 106.6(2) . . ? C14 C13 H13 126.7 . . ? N5 C13 H13 126.7 . . ? C13 C14 C15 105.4(2) . . ? C13 C14 H14 127.3 . . ? C15 C14 H14 127.3 . . ? N4 C15 C14 112.1(2) . . ? N4 C15 H15 124.0 . . ? C14 C15 H15 124.0 . . ? N6 C16 C17 123.8(4) . . ? N6 C16 H16 118.1 . . ? C17 C16 H16 118.1 . . ? C18 C17 C16 119.4(3) . . ? C18 C17 H17 120.3 . . ? C16 C17 H17 120.3 . . ? C17 C18 C19 119.4(3) . . ? C17 C18 H18 120.3 . . ? C19 C18 H18 120.3 . . ? C20 C19 C24 120.2(3) . . ? C20 C19 C18 123.1(3) . . ? C24 C19 C18 116.7(4) . . ? C21 C20 C19 121.2(3) . . ? C21 C20 H20 119.4 . . ? C19 C20 H20 119.4 . . ? C20 C21 C22 119.3(4) . . ? C20 C21 H21 120.3 . . ? C22 C21 H21 120.3 . . ? C23 C22 C21 119.9(3) . . ? C23 C22 H22 120.1 . . ? C21 C22 H22 120.1 . . ? C22 C23 C24 122.4(3) . . ? C22 C23 S2 117.9(2) . . ? C24 C23 S2 119.8(2) . . ? N6 C24 C19 123.2(3) . . ? N6 C24 C23 119.7(3) . . ? C19 C24 C23 117.1(3) . . ? C3 N1 N2 104.7(2) . . ? C3 N1 Ag1 134.84(18) . . ? N2 N1 Ag1 120.40(14) . . ? N1 N2 C1 111.4(2) . . ? N1 N2 S1 121.02(15) . . ? C1 N2 S1 127.57(18) . . ? C4 N3 C12 117.5(2) . . ? C4 N3 Ag1 105.19(16) . . ? C12 N3 Ag1 136.79(16) . . ? C15 N4 N5 104.19(19) . . ? C15 N4 Ag1 126.85(17) . . ? N5 N4 Ag1 128.88(15) . . ? C13 N5 N4 111.6(2) . . ? C13 N5 S2 127.88(18) . . ? N4 N5 S2 120.37(16) . . ? C16 N6 C24 117.4(3) . . ? S1 O1 Ag1 108.74(9) . . ? S2 O3 Ag1 106.46(9) . . ? B1 F4 Ag1 142.1(2) . . ? O1S C1S C3S 132.1(7) . . ? O1S C1S C2S 114.5(6) . . ? C3S C1S C2S 113.4(8) . . ? C1S C2S H2S1 109.5 . . ? C1S C2S H2S2 109.5 . . ? H2S1 C2S H2S2 109.5 . . ? C1S C2S H2S3 109.5 . . ? H2S1 C2S H2S3 109.5 . . ? H2S2 C2S H2S3 109.5 . . ? C1S C3S H3S1 109.5 . . ? C1S C3S H3S2 109.5 . . ? H3S1 C3S H3S2 109.5 . . ? C1S C3S H3S3 109.5 . . ? H3S1 C3S H3S3 109.5 . . ? H3S2 C3S H3S3 109.5 . . ? 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 N2 C1 C2 C3 0.8(3) . . . . ? C1 C2 C3 N1 -0.4(3) . . . . ? N3 C4 C5 C6 0.3(5) . . . . ? C4 C5 C6 C7 -0.4(4) . . . . ? C5 C6 C7 C8 -179.1(2) . . . . ? C5 C6 C7 C12 -0.3(4) . . . . ? C6 C7 C8 C9 178.1(2) . . . . ? C12 C7 C8 C9 -0.7(3) . . . . ? C7 C8 C9 C10 0.1(4) . . . . ? C8 C9 C10 C11 0.9(4) . . . . ? C9 C10 C11 C12 -1.2(3) . . . . ? C9 C10 C11 S1 -178.29(19) . . . . ? O1 S1 C11 C10 139.03(17) . . . . ? O2 S1 C11 C10 2.4(2) . . . . ? N2 S1 C11 C10 -107.30(18) . . . . ? O1 S1 C11 C12 -38.0(2) . . . . ? O2 S1 C11 C12 -174.65(18) . . . . ? N2 S1 C11 C12 75.64(19) . . . . ? C10 C11 C12 N3 -179.1(2) . . . . ? S1 C11 C12 N3 -2.2(3) . . . . ? C10 C11 C12 C7 0.5(3) . . . . ? S1 C11 C12 C7 177.34(15) . . . . ? C6 C7 C12 N3 1.2(3) . . . . ? C8 C7 C12 N3 -180.0(2) . . . . ? C6 C7 C12 C11 -178.4(2) . . . . ? C8 C7 C12 C11 0.4(3) . . . . ? N5 C13 C14 C15 0.2(3) . . . . ? C13 C14 C15 N4 0.1(3) . . . . ? N6 C16 C17 C18 -2.0(5) . . . . ? C16 C17 C18 C19 2.2(5) . . . . ? C17 C18 C19 C20 178.3(3) . . . . ? C17 C18 C19 C24 -0.4(4) . . . . ? C24 C19 C20 C21 0.7(5) . . . . ? C18 C19 C20 C21 -178.0(3) . . . . ? C19 C20 C21 C22 -0.1(5) . . . . ? C20 C21 C22 C23 -0.5(4) . . . . ? C21 C22 C23 C24 0.5(4) . . . . ? C21 C22 C23 S2 -179.7(2) . . . . ? O4 S2 C23 C22 -132.5(2) . . . . ? O3 S2 C23 C22 4.4(2) . . . . ? N5 S2 C23 C22 115.3(2) . . . . ? O4 S2 C23 C24 47.3(2) . . . . ? O3 S2 C23 C24 -175.82(18) . . . . ? N5 S2 C23 C24 -65.0(2) . . . . ? C20 C19 C24 N6 179.3(3) . . . . ? C18 C19 C24 N6 -1.9(4) . . . . ? C20 C19 C24 C23 -0.7(4) . . . . ? C18 C19 C24 C23 178.1(2) . . . . ? C22 C23 C24 N6 -179.9(2) . . . . ? S2 C23 C24 N6 0.3(3) . . . . ? C22 C23 C24 C19 0.1(4) . . . . ? S2 C23 C24 C19 -179.7(2) . . . . ? C2 C3 N1 N2 -0.1(3) . . . . ? C2 C3 N1 Ag1 -178.36(17) . . . . ? N4 Ag1 N1 C3 33.3(3) . . . . ? N3 Ag1 N1 C3 -125.9(2) . . . . ? O1 Ag1 N1 C3 163.1(3) . . . . ? F4 Ag1 N1 C3 -24.6(2) . . . . ? O3 Ag1 N1 C3 166.0(2) . . . . ? N4 Ag1 N1 N2 -144.72(15) . . . . ? N3 Ag1 N1 N2 56.05(17) . . . . ? O1 Ag1 N1 N2 -14.95(15) . . . . ? F4 Ag1 N1 N2 157.35(18) . . . . ? O3 Ag1 N1 N2 -12.1(3) . . . . ? C3 N1 N2 C1 0.6(3) . . . . ? Ag1 N1 N2 C1 179.19(15) . . . . ? C3 N1 N2 S1 -179.79(17) . . . . ? Ag1 N1 N2 S1 -1.2(2) . . . . ? C2 C1 N2 N1 -0.9(3) . . . . ? C2 C1 N2 S1 179.53(17) . . . . ? O1 S1 N2 N1 30.8(2) . . . . ? O2 S1 N2 N1 159.99(18) . . . . ? C11 S1 N2 N1 -86.78(19) . . . . ? O1 S1 N2 C1 -149.6(2) . . . . ? O2 S1 N2 C1 -20.5(2) . . . . ? C11 S1 N2 C1 92.7(2) . . . . ? C5 C4 N3 C12 0.6(4) . . . . ? C5 C4 N3 Ag1 -172.5(3) . . . . ? C11 C12 N3 C4 178.2(2) . . . . ? C7 C12 N3 C4 -1.3(3) . . . . ? C11 C12 N3 Ag1 -11.5(3) . . . . ? C7 C12 N3 Ag1 168.97(16) . . . . ? N4 Ag1 N3 C4 -23.8(2) . . . . ? N1 Ag1 N3 C4 136.65(18) . . . . ? O1 Ag1 N3 C4 -153.93(18) . . . . ? F4 Ag1 N3 C4 61.34(18) . . . . ? O3 Ag1 N3 C4 -69.83(17) . . . . ? N4 Ag1 N3 C12 165.08(19) . . . . ? N1 Ag1 N3 C12 -34.4(2) . . . . ? O1 Ag1 N3 C12 35.0(2) . . . . ? F4 Ag1 N3 C12 -109.8(2) . . . . ? O3 Ag1 N3 C12 119.1(2) . . . . ? C14 C15 N4 N5 -0.4(3) . . . . ? C14 C15 N4 Ag1 -177.56(18) . . . . ? N1 Ag1 N4 C15 -37.4(3) . . . . ? N3 Ag1 N4 C15 113.9(2) . . . . ? O1 Ag1 N4 C15 -142.31(19) . . . . ? F4 Ag1 N4 C15 19.4(2) . . . . ? O3 Ag1 N4 C15 165.2(2) . . . . ? N1 Ag1 N4 N5 146.20(17) . . . . ? N3 Ag1 N4 N5 -62.5(2) . . . . ? O1 Ag1 N4 N5 41.3(2) . . . . ? F4 Ag1 N4 N5 -157.1(2) . . . . ? O3 Ag1 N4 N5 -11.26(17) . . . . ? C14 C13 N5 N4 -0.5(3) . . . . ? C14 C13 N5 S2 -176.9(2) . . . . ? C15 N4 N5 C13 0.6(3) . . . . ? Ag1 N4 N5 C13 177.65(17) . . . . ? C15 N4 N5 S2 177.22(17) . . . . ? Ag1 N4 N5 S2 -5.7(3) . . . . ? O4 S2 N5 C13 -20.9(2) . . . . ? O3 S2 N5 C13 -150.2(2) . . . . ? C23 S2 N5 C13 97.1(2) . . . . ? O4 S2 N5 N4 163.08(17) . . . . ? O3 S2 N5 N4 33.8(2) . . . . ? C23 S2 N5 N4 -78.96(19) . . . . ? C17 C16 N6 C24 -0.3(4) . . . . ? C19 C24 N6 C16 2.3(4) . . . . ? C23 C24 N6 C16 -177.8(2) . . . . ? O2 S1 O1 Ag1 -155.66(10) . . . . ? N2 S1 O1 Ag1 -38.52(11) . . . . ? C11 S1 O1 Ag1 74.66(11) . . . . ? N4 Ag1 O1 S1 166.43(9) . . . . ? N1 Ag1 O1 S1 32.10(10) . . . . ? N3 Ag1 O1 S1 -62.63(10) . . . . ? F4 Ag1 O1 S1 19.01(17) . . . . ? O3 Ag1 O1 S1 -146.54(10) . . . . ? O4 S2 O3 Ag1 -154.33(12) . . . . ? N5 S2 O3 Ag1 -35.87(12) . . . . ? C23 S2 O3 Ag1 73.49(11) . . . . ? N4 Ag1 O3 S2 28.90(10) . . . . ? N1 Ag1 O3 S2 -117.03(14) . . . . ? N3 Ag1 O3 S2 173.34(12) . . . . ? O1 Ag1 O3 S2 -114.33(11) . . . . ? F4 Ag1 O3 S2 76.76(13) . . . . ? F3 B1 F4 Ag1 84.4(4) . . . . ? F2 B1 F4 Ag1 -36.1(4) . . . . ? F1 B1 F4 Ag1 -154.6(2) . . . . ? N4 Ag1 F4 B1 126.3(3) . . . . ? N1 Ag1 F4 B1 -90.5(3) . . . . ? N3 Ag1 F4 B1 -5.3(3) . . . . ? O1 Ag1 F4 B1 -77.8(4) . . . . ? O3 Ag1 F4 B1 82.8(3) . . . . ? _diffrn_measured_fraction_theta_max 0.999 _diffrn_reflns_theta_full 27.91 _diffrn_measured_fraction_theta_full 0.999 _refine_diff_density_max 0.805 _refine_diff_density_min -0.453 _refine_diff_density_rms 0.077 #===END # Attachment '- Cmpds_L-1-2.cif'