# Supplementary Material (ESI) for Chemical Communications # This journal is © The Royal Society of Chemistry 2005 data_global _journal_name_full Chem.Commun. _journal_coden_Cambridge 0182 _publ_contact_author_name 'Prof Thomas C. W. Mak' _publ_contact_author_address ; Department of Chemistry The Chinese University of Hong Kong Shatin, New Territories Hong Kong SAR CHINA ; _publ_contact_author_email TCWMAK@CUHK.EDU.HK _publ_section_title ; Controlled Generation of Heterochiral or Homochiral Coordination Polymer: Helical Conformational Polymorphs and Argentophilicity-Induced Spontaneous Resolution ; loop_ _publ_author_name 'T. C. W. Mak' 'Xu-Dong Chen' 'Miao Du' data_compound(1) _database_code_depnum_ccdc_archive 'CCDC 271230' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C12 H8 Ag F3 N2 O4 S' _chemical_formula_weight 441.13 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 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 9.5431(6) _cell_length_b 12.4438(8) _cell_length_c 13.3198(9) _cell_angle_alpha 90.00 _cell_angle_beta 105.1650(10) _cell_angle_gamma 90.00 _cell_volume 1526.68(17) _cell_formula_units_Z 4 _cell_measurement_temperature 293(2) _cell_measurement_reflns_used ? _cell_measurement_theta_min ? _cell_measurement_theta_max ? _exptl_crystal_description Block _exptl_crystal_colour Colorless _exptl_crystal_size_max 0.45 _exptl_crystal_size_mid 0.23 _exptl_crystal_size_min 0.15 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.919 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 864 _exptl_absorpt_coefficient_mu 1.509 _exptl_absorpt_correction_type Multi-scan _exptl_absorpt_correction_T_min 0.610305 _exptl_absorpt_correction_T_max 1.000000 _exptl_absorpt_process_details ? _exptl_special_details ; ? ; _diffrn_ambient_temperature 293(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type ? _diffrn_measurement_method ? _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 10599 _diffrn_reflns_av_R_equivalents 0.0338 _diffrn_reflns_av_sigmaI/netI 0.0343 _diffrn_reflns_limit_h_min -12 _diffrn_reflns_limit_h_max 8 _diffrn_reflns_limit_k_min -16 _diffrn_reflns_limit_k_max 16 _diffrn_reflns_limit_l_min -14 _diffrn_reflns_limit_l_max 17 _diffrn_reflns_theta_min 2.21 _diffrn_reflns_theta_max 28.70 _reflns_number_total 3927 _reflns_number_gt 2687 _reflns_threshold_expression >2sigma(I) _computing_data_collection ? _computing_cell_refinement ? _computing_data_reduction ? _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics ? _computing_publication_material ? _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^)+(0.0879P)^2^+1.6883P] 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 3927 _refine_ls_number_parameters 208 _refine_ls_number_restraints 3 _refine_ls_R_factor_all 0.0829 _refine_ls_R_factor_gt 0.0536 _refine_ls_wR_factor_ref 0.1669 _refine_ls_wR_factor_gt 0.1443 _refine_ls_goodness_of_fit_ref 1.049 _refine_ls_restrained_S_all 1.050 _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 0.46530(5) 0.33000(3) 0.06142(3) 0.05864(19) Uani 1 1 d . . . S1 S 0.73556(17) 0.71893(12) 0.25703(12) 0.0640(4) Uani 1 1 d . . . N1 N 0.3508(5) 0.4795(3) 0.0642(3) 0.0514(10) Uani 1 1 d . . . N2 N 0.4111(4) 0.6848(3) 0.4468(3) 0.0442(8) Uani 1 1 d . . . C1 C 0.2475(8) 0.5133(5) -0.0192(4) 0.0677(15) Uani 1 1 d . . . H1A H 0.2315 0.4743 -0.0807 0.081 Uiso 1 1 calc R . . C2 C 0.1650(8) 0.6030(5) -0.0170(4) 0.0761(18) Uani 1 1 d . . . H2A H 0.0944 0.6240 -0.0761 0.091 Uiso 1 1 calc R . . C3 C 0.1875(7) 0.6614(4) 0.0731(4) 0.0586(13) Uani 1 1 d . . . H3A H 0.1342 0.7235 0.0756 0.070 Uiso 1 1 calc R . . C4 C 0.2909(5) 0.6263(4) 0.1603(3) 0.0425(9) Uani 1 1 d . . . C5 C 0.3690(5) 0.5351(4) 0.1517(4) 0.0468(10) Uani 1 1 d . . . H5A H 0.4382 0.5113 0.2104 0.056 Uiso 1 1 calc R . . C6 C 0.3223(5) 0.6909(4) 0.2593(4) 0.0449(10) Uani 1 1 d . . . C7 C 0.3386(5) 0.6320(4) 0.3599(3) 0.0408(9) Uani 1 1 d . . . C8 C 0.2723(5) 0.5346(4) 0.3643(4) 0.0465(10) Uani 1 1 d . . . H8A H 0.2261 0.4989 0.3033 0.056 Uiso 1 1 calc R . . C9 C 0.2747(6) 0.4897(4) 0.4605(4) 0.0556(12) Uani 1 1 d . . . H9A H 0.2300 0.4241 0.4649 0.067 Uiso 1 1 calc R . . C10 C 0.3446(6) 0.5449(4) 0.5488(4) 0.0540(12) Uani 1 1 d . . . H10A H 0.3457 0.5181 0.6142 0.065 Uiso 1 1 calc R . . C11 C 0.4127(6) 0.6398(4) 0.5391(4) 0.0503(11) Uani 1 1 d . . . H11A H 0.4628 0.6749 0.5994 0.060 Uiso 1 1 calc R . . C12 C 0.9044(8) 0.6508(7) 0.3023(5) 0.086(2) Uani 1 1 d D . . O1 O 0.3269(5) 0.7871(3) 0.2561(3) 0.0581(9) Uani 1 1 d . . . O2 O 0.6968(8) 0.7032(7) 0.1490(5) 0.144(3) Uani 1 1 d . . . O3 O 0.7727(13) 0.8275(4) 0.2846(7) 0.165(4) Uani 1 1 d . . . O4 O 0.6506(8) 0.6745(6) 0.3187(8) 0.142(3) Uani 1 1 d . . . F1 F 0.9956(7) 0.6774(9) 0.2535(8) 0.226(5) Uani 1 1 d D . . F2 F 0.8883(8) 0.5467(5) 0.2864(6) 0.171(3) Uani 1 1 d D . . F3 F 0.9582(8) 0.6606(5) 0.4015(5) 0.153(3) Uani 1 1 d 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 0.0784(3) 0.0477(2) 0.0562(3) 0.00244(16) 0.0288(2) 0.01354(18) S1 0.0653(8) 0.0591(8) 0.0731(9) 0.0095(7) 0.0276(7) 0.0172(6) N1 0.069(3) 0.045(2) 0.044(2) 0.0003(17) 0.0215(19) 0.0073(19) N2 0.050(2) 0.0437(19) 0.042(2) 0.0013(15) 0.0180(16) 0.0026(16) C1 0.099(4) 0.060(3) 0.039(3) -0.004(2) 0.008(3) 0.008(3) C2 0.099(5) 0.070(4) 0.045(3) 0.003(3) -0.007(3) 0.020(3) C3 0.067(3) 0.049(3) 0.053(3) 0.004(2) 0.005(2) 0.014(2) C4 0.049(2) 0.041(2) 0.038(2) 0.0041(18) 0.0147(18) 0.0041(19) C5 0.054(3) 0.046(2) 0.042(2) 0.0036(19) 0.0144(19) 0.007(2) C6 0.049(3) 0.046(2) 0.043(2) 0.0002(19) 0.0168(19) 0.0057(19) C7 0.044(2) 0.041(2) 0.041(2) 0.0040(18) 0.0184(18) 0.0089(18) C8 0.052(3) 0.041(2) 0.048(2) 0.0008(19) 0.017(2) -0.0009(19) C9 0.059(3) 0.048(3) 0.065(3) 0.011(2) 0.026(2) -0.003(2) C10 0.067(3) 0.058(3) 0.041(2) 0.013(2) 0.022(2) 0.003(2) C11 0.057(3) 0.057(3) 0.040(2) 0.001(2) 0.018(2) 0.000(2) C12 0.065(4) 0.117(6) 0.074(4) -0.004(4) 0.013(3) 0.014(4) O1 0.088(3) 0.0397(17) 0.0469(19) 0.0036(15) 0.0176(17) 0.0042(17) O2 0.141(6) 0.186(7) 0.077(4) -0.039(4) -0.022(4) 0.082(5) O3 0.299(13) 0.057(3) 0.151(7) 0.014(3) 0.080(8) 0.032(4) O4 0.094(4) 0.160(7) 0.194(8) 0.072(5) 0.076(5) 0.023(4) F1 0.086(4) 0.382(14) 0.239(8) 0.167(8) 0.096(5) 0.073(5) F2 0.175(6) 0.122(5) 0.183(6) -0.034(4) -0.012(5) 0.086(5) F3 0.135(5) 0.192(7) 0.098(4) -0.009(4) -0.028(4) 0.013(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 N1 2.163(4) . ? Ag1 N2 2.176(4) 2_645 ? S1 O2 1.403(6) . ? S1 O4 1.409(7) . ? S1 O3 1.420(7) . ? S1 C12 1.780(8) . ? N1 C5 1.327(6) . ? N1 C1 1.345(7) . ? N2 C11 1.347(6) . ? N2 C7 1.354(6) . ? N2 Ag1 2.176(4) 2_655 ? C1 C2 1.370(9) . ? C2 C3 1.372(8) . ? C3 C4 1.383(7) . ? C4 C5 1.379(6) . ? C4 C6 1.506(6) . ? C6 O1 1.198(6) . ? C6 C7 1.499(6) . ? C7 C8 1.375(6) . ? C8 C9 1.392(7) . ? C9 C10 1.374(8) . ? C10 C11 1.370(7) . ? C12 F1 1.260(8) . ? C12 F3 1.293(8) . ? C12 F2 1.315(9) . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag N1 Ag1 N2 176.37(15) . 2_645 ? O2 S1 O4 120.4(6) . . ? O2 S1 O3 112.2(5) . . ? O4 S1 O3 111.4(5) . . ? O2 S1 C12 104.7(4) . . ? O4 S1 C12 102.9(4) . . ? O3 S1 C12 102.9(5) . . ? C5 N1 C1 117.5(4) . . ? C5 N1 Ag1 120.8(3) . . ? C1 N1 Ag1 121.3(3) . . ? C11 N2 C7 117.4(4) . . ? C11 N2 Ag1 121.0(3) . 2_655 ? C7 N2 Ag1 121.5(3) . 2_655 ? N1 C1 C2 122.6(5) . . ? C1 C2 C3 119.4(5) . . ? C2 C3 C4 118.8(5) . . ? C5 C4 C3 118.2(4) . . ? C5 C4 C6 121.6(4) . . ? C3 C4 C6 120.1(4) . . ? N1 C5 C4 123.6(4) . . ? O1 C6 C7 121.6(4) . . ? O1 C6 C4 120.1(4) . . ? C7 C6 C4 118.1(4) . . ? N2 C7 C8 121.9(4) . . ? N2 C7 C6 115.9(4) . . ? C8 C7 C6 121.9(4) . . ? C7 C8 C9 119.7(5) . . ? C10 C9 C8 118.3(5) . . ? C11 C10 C9 119.1(5) . . ? N2 C11 C10 123.5(5) . . ? F1 C12 F3 111.0(8) . . ? F1 C12 F2 104.1(9) . . ? F3 C12 F2 104.9(7) . . ? F1 C12 S1 112.7(6) . . ? F3 C12 S1 112.6(6) . . ? F2 C12 S1 111.0(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 Ag1 N1 C5 -109(2) 2_645 . . . ? N2 Ag1 N1 C1 79(3) 2_645 . . . ? C5 N1 C1 C2 1.6(9) . . . . ? Ag1 N1 C1 C2 174.5(5) . . . . ? N1 C1 C2 C3 0.1(11) . . . . ? C1 C2 C3 C4 -1.6(10) . . . . ? C2 C3 C4 C5 1.4(9) . . . . ? C2 C3 C4 C6 177.7(6) . . . . ? C1 N1 C5 C4 -1.8(8) . . . . ? Ag1 N1 C5 C4 -174.8(4) . . . . ? C3 C4 C5 N1 0.3(8) . . . . ? C6 C4 C5 N1 -175.9(5) . . . . ? C5 C4 C6 O1 136.0(5) . . . . ? C3 C4 C6 O1 -40.2(7) . . . . ? C5 C4 C6 C7 -47.4(6) . . . . ? C3 C4 C6 C7 136.4(5) . . . . ? C11 N2 C7 C8 -1.8(6) . . . . ? Ag1 N2 C7 C8 173.4(3) 2_655 . . . ? C11 N2 C7 C6 172.3(4) . . . . ? Ag1 N2 C7 C6 -12.5(5) 2_655 . . . ? O1 C6 C7 N2 -24.1(7) . . . . ? C4 C6 C7 N2 159.4(4) . . . . ? O1 C6 C7 C8 149.9(5) . . . . ? C4 C6 C7 C8 -26.6(6) . . . . ? N2 C7 C8 C9 2.2(7) . . . . ? C6 C7 C8 C9 -171.5(4) . . . . ? C7 C8 C9 C10 -0.3(8) . . . . ? C8 C9 C10 C11 -1.9(8) . . . . ? C7 N2 C11 C10 -0.5(7) . . . . ? Ag1 N2 C11 C10 -175.7(4) 2_655 . . . ? C9 C10 C11 N2 2.4(8) . . . . ? O2 S1 C12 F1 51.3(10) . . . . ? O4 S1 C12 F1 177.9(9) . . . . ? O3 S1 C12 F1 -66.2(9) . . . . ? O2 S1 C12 F3 177.8(7) . . . . ? O4 S1 C12 F3 -55.6(8) . . . . ? O3 S1 C12 F3 60.3(7) . . . . ? O2 S1 C12 F2 -65.0(7) . . . . ? O4 S1 C12 F2 61.6(7) . . . . ? O3 S1 C12 F2 177.5(7) . . . . ? _diffrn_measured_fraction_theta_max 0.997 _diffrn_reflns_theta_full 28.70 _diffrn_measured_fraction_theta_full 0.997 _refine_diff_density_max 0.996 _refine_diff_density_min -0.710 _refine_diff_density_rms 0.118 #===END data_compound(2a) _database_code_depnum_ccdc_archive 'CCDC 271231' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C12 H8 Ag F3 N2 O4 S' _chemical_formula_weight 441.13 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 Tetragonal _symmetry_space_group_name_H-M P4(1)2(1)2 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, z+1/2' '-y+1/2, x+1/2, z+1/4' 'y+1/2, -x+1/2, z+3/4' '-x+1/2, y+1/2, -z+1/4' 'x+1/2, -y+1/2, -z+3/4' 'y, x, -z' '-y, -x, -z+1/2' _cell_length_a 10.2355(4) _cell_length_b 10.2355(4) _cell_length_c 28.105(2) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_volume 2944.4(3) _cell_formula_units_Z 8 _cell_measurement_temperature 293(2) _cell_measurement_reflns_used ? _cell_measurement_theta_min ? _cell_measurement_theta_max ? _exptl_crystal_description Block _exptl_crystal_colour Colorless _exptl_crystal_size_max 0.34 _exptl_crystal_size_mid 0.30 _exptl_crystal_size_min 0.17 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.990 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1728 _exptl_absorpt_coefficient_mu 1.565 _exptl_absorpt_correction_type Multi-scan _exptl_absorpt_correction_T_min 0.733349 _exptl_absorpt_correction_T_max 1.000000 _exptl_absorpt_process_details ? _exptl_special_details ; ? ; _diffrn_ambient_temperature 293(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type ? _diffrn_measurement_method ? _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 15946 _diffrn_reflns_av_R_equivalents 0.0193 _diffrn_reflns_av_sigmaI/netI 0.0143 _diffrn_reflns_limit_h_min -12 _diffrn_reflns_limit_h_max 11 _diffrn_reflns_limit_k_min -12 _diffrn_reflns_limit_k_max 9 _diffrn_reflns_limit_l_min -33 _diffrn_reflns_limit_l_max 33 _diffrn_reflns_theta_min 2.12 _diffrn_reflns_theta_max 25.00 _reflns_number_total 2596 _reflns_number_gt 2490 _reflns_threshold_expression >2sigma(I) _computing_data_collection ? _computing_cell_refinement ? _computing_data_reduction ? _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics ? _computing_publication_material ? _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^)+(0.0300P)^2^+1.8459P] 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_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881' _refine_ls_abs_structure_Flack 0.00(3) _refine_ls_number_reflns 2596 _refine_ls_number_parameters 208 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0245 _refine_ls_R_factor_gt 0.0229 _refine_ls_wR_factor_ref 0.0582 _refine_ls_wR_factor_gt 0.0576 _refine_ls_goodness_of_fit_ref 1.080 _refine_ls_restrained_S_all 1.080 _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 0.60614(3) 0.19679(3) 0.233596(10) 0.04938(10) Uani 1 1 d . . . N1 N 0.4638(2) 0.3106(3) 0.27303(9) 0.0388(6) Uani 1 1 d . . . N2 N 0.4561(3) 0.2519(3) 0.47032(9) 0.0376(6) Uani 1 1 d . . . O1 O 0.2404(2) 0.2877(3) 0.41550(8) 0.0548(7) Uani 1 1 d . . . C1 C 0.4540(3) 0.2922(3) 0.31988(11) 0.0356(6) Uani 1 1 d . . . H1A H 0.5154 0.2393 0.3349 0.043 Uiso 1 1 calc R . . C2 C 0.3564(3) 0.3485(3) 0.34707(11) 0.0329(7) Uani 1 1 d . . . C3 C 0.2664(3) 0.4291(3) 0.32572(13) 0.0421(8) Uani 1 1 d . . . H3A H 0.1992 0.4667 0.3433 0.051 Uiso 1 1 calc R . . C4 C 0.2783(4) 0.4529(4) 0.27730(12) 0.0509(9) Uani 1 1 d . . . H4A H 0.2204 0.5088 0.2619 0.061 Uiso 1 1 calc R . . C5 C 0.3766(3) 0.3928(4) 0.25247(13) 0.0500(9) Uani 1 1 d . . . H5A H 0.3838 0.4091 0.2200 0.060 Uiso 1 1 calc R . . C6 C 0.3449(3) 0.3151(3) 0.39851(11) 0.0350(7) Uani 1 1 d . . . C7 C 0.4634(3) 0.3214(3) 0.42966(10) 0.0345(7) Uani 1 1 d . . . C8 C 0.5657(3) 0.4030(4) 0.41966(13) 0.0460(8) Uani 1 1 d . . . H8A H 0.5698 0.4459 0.3905 0.055 Uiso 1 1 calc R . . C9 C 0.6636(4) 0.4214(4) 0.45342(15) 0.0607(11) Uani 1 1 d . . . H9A H 0.7332 0.4776 0.4477 0.073 Uiso 1 1 calc R . . C10 C 0.6539(4) 0.3541(5) 0.49511(15) 0.0620(11) Uani 1 1 d . . . H10A H 0.7164 0.3661 0.5188 0.074 Uiso 1 1 calc R . . C11 C 0.5520(4) 0.2685(4) 0.50235(12) 0.0500(9) Uani 1 1 d . . . H11A H 0.5496 0.2205 0.5304 0.060 Uiso 1 1 calc R . . C12 C 0.2715(5) 0.1134(6) 0.11517(15) 0.0755(13) Uani 1 1 d . . . F1 F 0.1943(4) 0.1831(6) 0.14235(12) 0.1470(19) Uani 1 1 d . . . F2 F 0.2815(3) 0.1747(4) 0.07448(10) 0.1146(13) Uani 1 1 d . . . F3 F 0.2098(5) 0.0067(5) 0.10679(16) 0.1589(19) Uani 1 1 d . . . S1 S 0.42740(9) 0.08712(10) 0.14331(4) 0.0530(2) Uani 1 1 d . . . O2 O 0.4709(4) 0.2167(4) 0.15145(14) 0.1100(16) Uani 1 1 d . . . O3 O 0.3994(3) 0.0168(3) 0.18544(10) 0.0730(8) Uani 1 1 d . . . O4 O 0.4983(4) 0.0194(5) 0.10865(15) 0.1197(17) 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 0.04544(16) 0.05969(18) 0.04299(14) -0.00925(13) 0.00906(12) 0.00618(13) N1 0.0369(14) 0.0449(15) 0.0347(13) 0.0053(12) 0.0049(11) 0.0016(12) N2 0.0352(14) 0.0472(16) 0.0302(13) -0.0019(11) 0.0031(11) -0.0001(11) O1 0.0285(12) 0.092(2) 0.0445(13) 0.0116(14) 0.0082(10) -0.0041(13) C1 0.0247(14) 0.0422(17) 0.0399(15) 0.0077(14) 0.0036(12) 0.0040(13) C2 0.0281(15) 0.0336(16) 0.0369(15) 0.0019(13) 0.0040(12) -0.0025(12) C3 0.0358(17) 0.0393(18) 0.0512(19) -0.0010(15) 0.0016(14) 0.0081(14) C4 0.050(2) 0.054(2) 0.049(2) 0.0116(16) -0.0057(16) 0.0157(16) C5 0.049(2) 0.062(2) 0.0390(15) 0.0142(17) -0.0002(15) -0.0010(18) C6 0.0318(15) 0.0385(17) 0.0348(15) 0.0006(14) 0.0067(12) -0.0004(13) C7 0.0305(15) 0.0398(18) 0.0332(15) -0.0030(13) 0.0049(12) 0.0035(13) C8 0.0377(18) 0.055(2) 0.0454(18) 0.0009(17) 0.0014(14) -0.0090(16) C9 0.043(2) 0.072(3) 0.068(3) -0.010(2) -0.0029(18) -0.0190(19) C10 0.046(2) 0.092(3) 0.048(2) -0.012(2) -0.0123(17) -0.011(2) C11 0.047(2) 0.069(3) 0.0338(16) -0.0048(16) -0.0049(15) 0.0043(17) C12 0.070(3) 0.106(4) 0.051(2) -0.010(3) -0.011(2) -0.001(3) F1 0.092(2) 0.266(6) 0.0832(19) 0.005(3) 0.005(2) 0.095(3) F2 0.085(2) 0.199(4) 0.0597(16) 0.026(2) -0.0209(15) 0.009(2) F3 0.128(3) 0.186(4) 0.163(4) -0.007(3) -0.048(3) -0.092(3) S1 0.0404(5) 0.0574(6) 0.0610(6) 0.0099(5) -0.0018(4) 0.0033(4) O2 0.142(4) 0.085(3) 0.102(3) 0.030(2) -0.069(3) -0.049(3) O3 0.078(2) 0.0694(19) 0.0712(18) 0.0191(16) 0.0099(16) 0.0137(17) O4 0.103(3) 0.147(4) 0.108(3) 0.029(3) 0.055(3) 0.061(3) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Ag1 N1 2.170(3) . ? Ag1 N2 2.194(3) 4_554 ? Ag1 Ag1 2.9980(6) 8_665 ? N1 C1 1.334(4) . ? N1 C5 1.356(4) . ? N2 C11 1.343(4) . ? N2 C7 1.348(4) . ? N2 Ag1 2.194(3) 3_545 ? O1 C6 1.204(4) . ? C1 C2 1.384(4) . ? C2 C3 1.375(4) . ? C2 C6 1.490(4) . ? C3 C4 1.388(5) . ? C4 C5 1.370(5) . ? C6 C7 1.497(4) . ? C7 C8 1.368(5) . ? C8 C9 1.393(5) . ? C9 C10 1.362(6) . ? C10 C11 1.377(6) . ? C12 F3 1.284(7) . ? C12 F2 1.308(6) . ? C12 F1 1.310(6) . ? C12 S1 1.801(5) . ? S1 O4 1.399(4) . ? S1 O3 1.415(3) . ? S1 O2 1.418(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 N1 Ag1 N2 157.88(10) . 4_554 ? N1 Ag1 Ag1 86.19(7) . 8_665 ? N2 Ag1 Ag1 94.27(7) 4_554 8_665 ? C1 N1 C5 117.3(3) . . ? C1 N1 Ag1 118.6(2) . . ? C5 N1 Ag1 123.9(2) . . ? C11 N2 C7 117.4(3) . . ? C11 N2 Ag1 119.6(2) . 3_545 ? C7 N2 Ag1 122.9(2) . 3_545 ? N1 C1 C2 122.7(3) . . ? C3 C2 C1 119.6(3) . . ? C3 C2 C6 120.5(3) . . ? C1 C2 C6 119.8(3) . . ? C2 C3 C4 118.3(3) . . ? C5 C4 C3 119.0(3) . . ? N1 C5 C4 123.0(3) . . ? O1 C6 C2 120.6(3) . . ? O1 C6 C7 119.8(3) . . ? C2 C6 C7 119.5(3) . . ? N2 C7 C8 122.6(3) . . ? N2 C7 C6 115.3(3) . . ? C8 C7 C6 121.7(3) . . ? C7 C8 C9 119.5(4) . . ? C10 C9 C8 117.7(4) . . ? C9 C10 C11 120.2(4) . . ? N2 C11 C10 122.4(3) . . ? F3 C12 F2 106.6(4) . . ? F3 C12 F1 105.9(5) . . ? F2 C12 F1 107.2(5) . . ? F3 C12 S1 112.9(5) . . ? F2 C12 S1 112.7(4) . . ? F1 C12 S1 111.1(3) . . ? O4 S1 O3 115.8(2) . . ? O4 S1 O2 114.4(3) . . ? O3 S1 O2 113.9(2) . . ? O4 S1 C12 103.2(3) . . ? O3 S1 C12 105.3(2) . . ? O2 S1 C12 102.1(3) . . ? _diffrn_measured_fraction_theta_max 1.000 _diffrn_reflns_theta_full 25.00 _diffrn_measured_fraction_theta_full 1.000 _refine_diff_density_max 0.331 _refine_diff_density_min -0.294 _refine_diff_density_rms 0.053 #===END data_compound(2b) _database_code_depnum_ccdc_archive 'CCDC 271232' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C12 H8 Ag F3 N2 O4 S' _chemical_formula_weight 441.13 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 Tetragonal _symmetry_space_group_name_H-M P4(3)2(1)2 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, z+1/2' '-y+1/2, x+1/2, z+3/4' 'y+1/2, -x+1/2, z+1/4' '-x+1/2, y+1/2, -z+3/4' 'x+1/2, -y+1/2, -z+1/4' 'y, x, -z' '-y, -x, -z+1/2' _cell_length_a 10.2364(4) _cell_length_b 10.2364(4) _cell_length_c 28.109(2) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_volume 2945.4(3) _cell_formula_units_Z 8 _cell_measurement_temperature 293(2) _cell_measurement_reflns_used ? _cell_measurement_theta_min ? _cell_measurement_theta_max ? _exptl_crystal_description Block _exptl_crystal_colour Colorless _exptl_crystal_size_max 0.38 _exptl_crystal_size_mid 0.33 _exptl_crystal_size_min 0.20 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.990 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1728 _exptl_absorpt_coefficient_mu 1.564 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.704520 _exptl_absorpt_correction_T_max 1.000000 _exptl_absorpt_process_details ? _exptl_special_details ; ? ; _diffrn_ambient_temperature 293(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type ? _diffrn_measurement_method ? _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 15972 _diffrn_reflns_av_R_equivalents 0.0194 _diffrn_reflns_av_sigmaI/netI 0.0144 _diffrn_reflns_limit_h_min -12 _diffrn_reflns_limit_h_max 12 _diffrn_reflns_limit_k_min -6 _diffrn_reflns_limit_k_max 12 _diffrn_reflns_limit_l_min -31 _diffrn_reflns_limit_l_max 33 _diffrn_reflns_theta_min 2.12 _diffrn_reflns_theta_max 24.99 _reflns_number_total 2596 _reflns_number_gt 2486 _reflns_threshold_expression >2sigma(I) _computing_data_collection ? _computing_cell_refinement ? _computing_data_reduction ? _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics ? _computing_publication_material ? _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^)+(0.0293P)^2^+1.8636P] 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_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881' _refine_ls_abs_structure_Flack 0.00(3) _refine_ls_number_reflns 2596 _refine_ls_number_parameters 208 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0242 _refine_ls_R_factor_gt 0.0227 _refine_ls_wR_factor_ref 0.0576 _refine_ls_wR_factor_gt 0.0570 _refine_ls_goodness_of_fit_ref 1.082 _refine_ls_restrained_S_all 1.082 _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 0.80322(3) 0.60615(3) 0.516398(9) 0.04934(9) Uani 1 1 d . . . N1 N 0.6892(3) 0.4636(2) 0.47690(9) 0.0392(6) Uani 1 1 d . . . N2 N 0.7479(3) 0.4562(3) 0.27959(8) 0.0372(6) Uani 1 1 d . . . O1 O 0.7120(3) 0.2402(2) 0.33450(8) 0.0549(7) Uani 1 1 d . . . C1 C 0.7079(3) 0.4541(3) 0.43016(11) 0.0360(6) Uani 1 1 d . . . H1A H 0.7609 0.5154 0.4152 0.043 Uiso 1 1 calc R . . C2 C 0.6514(3) 0.3564(3) 0.40286(11) 0.0328(6) Uani 1 1 d . . . C3 C 0.5710(3) 0.2661(3) 0.42430(12) 0.0417(8) Uani 1 1 d . . . H3A H 0.5335 0.1987 0.4068 0.050 Uiso 1 1 calc R . . C4 C 0.5473(4) 0.2782(4) 0.47274(12) 0.0509(9) Uani 1 1 d . . . H4A H 0.4914 0.2203 0.4881 0.061 Uiso 1 1 calc R . . C5 C 0.6072(4) 0.3764(3) 0.49756(12) 0.0497(9) Uani 1 1 d . . . H5A H 0.5910 0.3835 0.5300 0.060 Uiso 1 1 calc R . . C6 C 0.6848(3) 0.3448(3) 0.35149(10) 0.0354(7) Uani 1 1 d . . . C7 C 0.6785(3) 0.4632(3) 0.32032(10) 0.0346(6) Uani 1 1 d . . . C8 C 0.5967(4) 0.5657(3) 0.33033(12) 0.0458(8) Uani 1 1 d . . . H8A H 0.5538 0.5698 0.3595 0.055 Uiso 1 1 calc R . . C9 C 0.5783(4) 0.6633(4) 0.29666(15) 0.0613(11) Uani 1 1 d . . . H9A H 0.5219 0.7328 0.3024 0.074 Uiso 1 1 calc R . . C10 C 0.6455(5) 0.6540(4) 0.25490(15) 0.0620(11) Uani 1 1 d . . . H10A H 0.6335 0.7165 0.2313 0.074 Uiso 1 1 calc R . . C11 C 0.7313(4) 0.5520(3) 0.24763(12) 0.0503(9) Uani 1 1 d . . . H11A H 0.7794 0.5496 0.2196 0.060 Uiso 1 1 calc R . . C12 C 0.8861(6) 0.2713(5) 0.63488(15) 0.0745(13) Uani 1 1 d . . . F1 F 0.8170(6) 0.1941(4) 0.60765(12) 0.1464(19) Uani 1 1 d . . . F2 F 0.8251(4) 0.2816(3) 0.67545(10) 0.1151(13) Uani 1 1 d . . . F3 F 0.9931(5) 0.2096(5) 0.64331(16) 0.1593(18) Uani 1 1 d . . . S1 S 0.91284(10) 0.42738(9) 0.60669(4) 0.0528(2) Uani 1 1 d . . . O2 O 0.9832(3) 0.3994(3) 0.56458(10) 0.0732(8) Uani 1 1 d . . . O3 O 0.7834(4) 0.4712(4) 0.59856(14) 0.1095(15) Uani 1 1 d . . . O4 O 0.9809(5) 0.4980(4) 0.64133(15) 0.1197(17) 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 0.05953(18) 0.04536(16) 0.04313(13) -0.00905(12) -0.00927(13) -0.00609(12) N1 0.0455(15) 0.0366(14) 0.0355(13) -0.0049(11) 0.0057(12) -0.0016(12) N2 0.0465(15) 0.0351(14) 0.0301(12) -0.0024(10) -0.0031(11) 0.0005(11) O1 0.092(2) 0.0275(12) 0.0455(13) -0.0088(10) 0.0119(14) 0.0047(13) C1 0.0423(17) 0.0252(13) 0.0404(15) -0.0036(12) 0.0069(14) -0.0044(13) C2 0.0349(16) 0.0263(14) 0.0371(15) -0.0028(12) 0.0016(13) 0.0019(12) C3 0.0392(18) 0.0345(17) 0.0515(19) -0.0021(14) -0.0012(14) -0.0071(14) C4 0.054(2) 0.050(2) 0.049(2) 0.0062(16) 0.0115(16) -0.0162(16) C5 0.060(2) 0.050(2) 0.0393(15) -0.0001(15) 0.0149(17) -0.0013(18) C6 0.0388(17) 0.0330(15) 0.0344(15) -0.0055(12) 0.0006(14) -0.0006(13) C7 0.0399(18) 0.0305(15) 0.0334(14) -0.0056(12) -0.0032(13) -0.0020(13) C8 0.055(2) 0.0362(18) 0.0463(17) -0.0011(14) 0.0006(17) 0.0083(16) C9 0.075(3) 0.043(2) 0.066(2) 0.0015(18) -0.010(2) 0.020(2) C10 0.091(3) 0.046(2) 0.050(2) 0.0134(17) -0.012(2) 0.0103(19) C11 0.070(3) 0.046(2) 0.0341(15) 0.0048(14) -0.0059(16) -0.0035(16) C12 0.106(4) 0.068(3) 0.049(2) 0.010(2) -0.011(2) 0.003(3) F1 0.265(6) 0.092(2) 0.0826(19) -0.006(2) 0.005(3) -0.092(3) F2 0.200(4) 0.086(2) 0.0590(16) 0.0198(15) 0.028(2) -0.009(2) F3 0.186(4) 0.128(3) 0.164(4) 0.047(3) -0.008(3) 0.091(3) S1 0.0574(6) 0.0402(5) 0.0609(6) 0.0017(4) 0.0099(5) -0.0030(4) O2 0.0697(19) 0.079(2) 0.0712(18) -0.0106(16) 0.0190(16) -0.0138(16) O3 0.086(3) 0.140(4) 0.102(3) 0.068(3) 0.029(2) 0.049(3) O4 0.146(4) 0.104(3) 0.109(3) -0.053(3) 0.029(3) -0.063(3) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Ag1 N1 2.173(3) . ? Ag1 N2 2.196(3) 4_565 ? Ag1 Ag1 2.9981(6) 7_556 ? N1 C1 1.331(4) . ? N1 C5 1.356(4) . ? N2 C11 1.341(4) . ? N2 C7 1.349(4) . ? N2 Ag1 2.196(3) 3_644 ? O1 C6 1.205(4) . ? C1 C2 1.386(4) . ? C2 C3 1.377(4) . ? C2 C6 1.489(4) . ? C3 C4 1.388(5) . ? C4 C5 1.369(5) . ? C6 C7 1.497(4) . ? C7 C8 1.372(5) . ? C8 C9 1.389(5) . ? C9 C10 1.364(6) . ? C10 C11 1.379(6) . ? C12 F3 1.286(7) . ? C12 F2 1.304(6) . ? C12 F1 1.308(6) . ? C12 S1 1.805(5) . ? S1 O4 1.399(4) . ? S1 O2 1.415(3) . ? S1 O3 1.418(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 N1 Ag1 N2 157.82(9) . 4_565 ? N1 Ag1 Ag1 86.16(7) . 7_556 ? N2 Ag1 Ag1 94.23(7) 4_565 7_556 ? C1 N1 C5 117.6(3) . . ? C1 N1 Ag1 118.4(2) . . ? C5 N1 Ag1 123.8(2) . . ? C11 N2 C7 117.6(3) . . ? C11 N2 Ag1 119.6(2) . 3_644 ? C7 N2 Ag1 122.6(2) . 3_644 ? N1 C1 C2 122.6(3) . . ? C3 C2 C1 119.4(3) . . ? C3 C2 C6 120.5(3) . . ? C1 C2 C6 119.9(3) . . ? C2 C3 C4 118.3(3) . . ? C5 C4 C3 119.1(3) . . ? N1 C5 C4 122.9(3) . . ? O1 C6 C2 120.6(3) . . ? O1 C6 C7 119.8(3) . . ? C2 C6 C7 119.5(3) . . ? N2 C7 C8 122.4(3) . . ? N2 C7 C6 115.5(3) . . ? C8 C7 C6 121.7(3) . . ? C7 C8 C9 119.6(4) . . ? C10 C9 C8 117.9(4) . . ? C9 C10 C11 120.1(4) . . ? N2 C11 C10 122.3(3) . . ? F3 C12 F2 106.7(4) . . ? F3 C12 F1 105.8(5) . . ? F2 C12 F1 107.6(5) . . ? F3 C12 S1 112.7(5) . . ? F2 C12 S1 112.6(4) . . ? F1 C12 S1 111.1(3) . . ? O4 S1 O2 115.7(2) . . ? O4 S1 O3 114.5(3) . . ? O2 S1 O3 113.9(2) . . ? O4 S1 C12 103.2(3) . . ? O2 S1 C12 105.4(2) . . ? O3 S1 C12 102.1(3) . . ? _diffrn_measured_fraction_theta_max 1.000 _diffrn_reflns_theta_full 24.99 _diffrn_measured_fraction_theta_full 1.000 _refine_diff_density_max 0.330 _refine_diff_density_min -0.289 _refine_diff_density_rms 0.058 #===END