# Supplementary Material (ESI) for Dalton Transactions # This journal is (c) The Royal Society of Chemistry 2009 data_global _journal_name_full 'Dalton Trans.' _journal_coden_Cambridge 0222 _publ_contact_author_name 'Claudio Pettinari' _publ_contact_author_email CLAUDIO.PETTINARI@UNICAM.IT _publ_section_title ; Syntheses, structures, and spectroscopy of uni- and bi-dentate nitrogen base complexes of silver(I) trifluoromethanesulfonate ; loop_ _publ_author_name 'Claudio Pettinari' 'Corrado Di Nicola' Effendy 'Fabio Marchetti' 'Carlo Nervi' ; W.T.Robinson ; 'Alexandre N Sobolev' 'Allan H White' # Attachment 'B913173F_CIFs.cif' data_cmpnd01 _database_code_depnum_ccdc_archive 'CCDC 709087' #data_pyagtf _chemical_formula_sum 'C22 H20 Ag2 F6 N4 O6 S2' _chemical_formula_moiety ? _chemical_formula_weight 830.28 _chemical_melting_point ? _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M P_1_21/c_1 _symmetry_space_group_name_Hall -p_2ybc loop_ _symmetry_equiv_pos_as_xyz +x,+y,+z -x,1/2+y,1/2-z -x,-y,-z +x,1/2-y,1/2+z _cell_length_a 7.7344(3) _cell_length_b 17.2747(7) _cell_length_c 10.6762(4) _cell_angle_alpha 90.00000 _cell_angle_beta 95.8100(10) _cell_angle_gamma 90.00000 _cell_volume 1419.11(10) _cell_formula_units_Z 2 _exptl_crystal_density_diffrn 1.943 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength .71073 _cell_measurement_reflns_used 7375 _cell_measurement_theta_min ? _cell_measurement_theta_max ? _cell_measurement_temperature 150 _exptl_absorpt_coefficient_mu 1.611 _exptl_crystal_description prism _exptl_crystal_size_max .25 _exptl_crystal_size_mid .18 _exptl_crystal_size_min .15 _exptl_crystal_size_rad ? _exptl_crystal_colour colourless _diffrn_measurement_device_type ; Bruker SMART CCD diffractometer ; _diffrn_measurement_method '\w scans' _diffrn_detector_area_resol_mean ? _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; SADABS; Sheldrick, 1996 ; _exptl_absorpt_correction_T_min .809 _exptl_absorpt_correction_T_max 1.00 _diffrn_reflns_number 27217 _reflns_number_total 7119 _reflns_Friedel_coverage 0 _reflns_number_gt 5081 _reflns_threshold_expression 'F > 4.00 sig(F )' _diffrn_reflns_theta_max 37.3 _diffrn_reflns_theta_full ? _diffrn_measured_fraction_theta_max ? _diffrn_measured_fraction_theta_full ? _diffrn_reflns_av_R_equivalents .021 _diffrn_reflns_limit_h_min -13 _diffrn_reflns_limit_h_max 13 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_k_max 29 _diffrn_reflns_limit_l_min 0 _diffrn_reflns_limit_l_max 17 _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? #<< do not append units _diffrn_standards_decay_% 0 #<< do not append % _refine_ls_structure_factor_coef F _refine_ls_R_factor_gt .026 _refine_ls_wR_factor_ref .023 _refine_ls_goodness_of_fit_ref 1.08 _refine_ls_number_reflns 5081 _refine_ls_number_parameters 231 _refine_ls_weighting_scheme calc _refine_ls_weighting_details ? _refine_ls_hydrogen_treatment refall _refine_ls_shift/su_max .005 _refine_diff_density_min -.519 _refine_diff_density_max .542 _refine_ls_extinction_method Zachariasen _refine_ls_extinction_coef 109(53) _refine_ls_abs_structure_details ? _refine_ls_abs_structure_Flack ? # 3. Information for the "methods" section #----------------------------------------- _computing_data_collection 'Siemens SMART (Siemens, 1995)' _computing_cell_refinement 'Siemens SAINT (Siemens, 1995)' _computing_data_reduction 'xtal ADDREF SORTRF' _computing_structure_solution xtal _computing_structure_refinement 'xtal CRYLSQ' _computing_molecular_graphics xtal _computing_publication_material 'xtal BONDLA CIFIO' # 4. Supplementary data for validation and tables #------------------------------------------------ loop_ _atom_type_symbol _atom_type_description _atom_type_oxidation_number _atom_type_number_in_cell _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C ? 0 44 .002 .002 'Int Tables Vol IV Tables 2.2B and 2.3.1' H ? 0 40 0 0 'Int Tables Vol IV Tables 2.2B and 2.3.1' Ag ? 0 4 -1.085 1.101 'Int Tables Vol IV Tables 2.2B and 2.3.1' F ? 0 12 .014 .01 'Int Tables Vol IV Tables 2.2B and 2.3.1' N ? 0 8 .004 .003 'Int Tables Vol IV Tables 2.2B and 2.3.1' O ? 0 12 .008 .006 'Int Tables Vol IV Tables 2.2B and 2.3.1' S ? 0 4 .11 .124 'Int Tables Vol IV Tables 2.2B and 2.3.1' loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_calc_flag _atom_site_calc_attached_atom _atom_site_occupancy _atom_site_disorder_assembly _atom_site_disorder_group Ag .735116(16) .535838(6) .917984(11) .02790(6) Uani ? ? 1.00000 ? ? S .70539(5) .429850(19) 1.21505(3) .02134(15) Uani ? ? 1.00000 ? ? O1 .62299(14) .48841(6) 1.13286(10) .0294(5) Uani ? ? 1.00000 ? ? O2 .83897(16) .38627(7) 1.16262(11) .0379(6) Uani ? ? 1.00000 ? ? O3 .58644(16) .38572(6) 1.28205(11) .0364(6) Uani ? ? 1.00000 ? ? C0 .8272(2) .48614(9) 1.33938(14) .0262(7) Uani ? ? 1.00000 ? ? F1 .93082(15) .44036(7) 1.41372(10) .0495(6) Uani ? ? 1.00000 ? ? F2 .72270(12) .52203(5) 1.41253(8) .0354(5) Uani ? ? 1.00000 ? ? F3 .92355(15) .53994(6) 1.29223(11) .0503(6) Uani ? ? 1.00000 ? ? N11 .73937(15) .43176(7) .80736(11) .0225(5) Uani ? ? 1.00000 ? ? C12 .8025(2) .36377(9) .85336(14) .0265(7) Uani ? ? 1.00000 ? ? C13 .7964(2) .29688(9) .78245(15) .0309(8) Uani ? ? 1.00000 ? ? C14 .7227(2) .29921(9) .65905(15) .0309(8) Uani ? ? 1.00000 ? ? C15 .6591(2) .36878(9) .61042(15) .0288(7) Uani ? ? 1.00000 ? ? C16 .6695(2) .43322(9) .68724(14) .0258(7) Uani ? ? 1.00000 ? ? N21 .75078(15) .65249(7) .99038(11) .0231(5) Uani ? ? 1.00000 ? ? C22 .6579(2) .67287(9) 1.08501(15) .0277(7) Uani ? ? 1.00000 ? ? C23 .6503(2) .74768(9) 1.12858(16) .0302(7) Uani ? ? 1.00000 ? ? C24 .7431(2) .80469(9) 1.07416(16) .0320(8) Uani ? ? 1.00000 ? ? C25 .8397(2) .78436(9) .97730(16) .0313(8) Uani ? ? 1.00000 ? ? C26 .8402(2) .70836(9) .93800(14) .0262(7) Uani ? ? 1.00000 ? ? H12 .845(2) .3649(10) .9390(17) .031(5) Uiso ? ? 1.00000 ? ? H13 .837(3) .2520(11) .8191(19) .046(6) Uiso ? ? 1.00000 ? ? H14 .711(2) .2549(10) .6095(17) .034(5) Uiso ? ? 1.00000 ? ? H15 .605(2) .3736(10) .5276(18) .038(5) Uiso ? ? 1.00000 ? ? H16 .623(2) .4815(9) .6551(16) .027(4) Uiso ? ? 1.00000 ? ? H22 .599(2) .6328(10) 1.1211(16) .033(5) Uiso ? ? 1.00000 ? ? H23 .583(2) .7602(10) 1.1948(17) .035(5) Uiso ? ? 1.00000 ? ? H24 .740(2) .8572(10) 1.1060(15) .024(4) Uiso ? ? 1.00000 ? ? H25 .899(2) .8200(11) .9397(17) .040(5) Uiso ? ? 1.00000 ? ? H26 .904(2) .6943(10) .8730(16) .033(5) Uiso ? ? 1.00000 ? ? loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 Ag .03281(6) .02230(5) .02869(6) .00078(5) .00362(4) -.00690(4) S .02689(17) .01827(14) .01881(15) .00020(12) .00206(12) .00016(11) O1 .0329(6) .0295(5) .0253(5) .0040(4) .0011(4) .0078(4) O2 .0450(7) .0371(6) .0319(6) .0154(5) .0050(5) -.0085(5) O3 .0477(7) .0313(6) .0301(6) -.0172(5) .0039(5) .0036(5) C0 .0229(7) .0268(7) .0289(7) .0001(5) .0025(6) -.0036(6) F1 .0495(7) .0539(6) .0403(6) .0192(5) -.0197(5) -.0097(5) F2 .0360(5) .0373(5) .0331(5) .0018(4) .0052(4) -.0148(4) F3 .0429(6) .0532(7) .0565(7) -.0271(5) .0129(5) -.0087(5) N11 .0233(6) .0226(5) .0221(6) -.0001(4) .0049(4) -.0027(4) C12 .0291(8) .0274(7) .0228(7) .0008(6) .0018(6) .0009(5) C13 .0382(9) .0222(7) .0321(8) .0035(6) .0019(7) .0009(6) C14 .0374(9) .0267(7) .0294(8) -.0037(6) .0067(6) -.0081(6) C15 .0316(8) .0326(8) .0220(7) -.0031(6) .0017(6) -.0020(6) C16 .0271(7) .0253(7) .0251(7) .0005(6) .0033(6) .0015(5) N21 .0236(6) .0207(5) .0250(6) .0008(4) .0024(5) -.0014(4) C22 .0284(8) .0231(7) .0330(8) -.0006(6) .0096(6) .0006(6) C23 .0335(8) .0270(7) .0312(8) .0032(6) .0096(7) -.0038(6) C24 .0357(9) .0198(6) .0404(9) .0032(6) .0038(7) -.0031(6) C25 .0324(8) .0232(7) .0392(9) -.0019(6) .0080(7) .0044(6) C26 .0270(8) .0274(7) .0249(7) .0021(6) .0058(6) .0009(6) # 5. Molecular Geometry #---------------------- loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag #<< enter YES for value to be published Ag O1 . . 2.6624(11) ? Ag N11 . . 2.1532(12) ? Ag N21 . . 2.1573(11) ? Ag O1 . '3 667' 2.7995(11) ? S O1 . . 1.4444(11) ? S O2 . . 1.4370(13) ? S O3 . . 1.4396(13) ? S C0 . . 1.8281(15) ? C0 F1 . . 1.3300(18) ? C0 F2 . . 1.3325(18) ? C0 F3 . . 1.322(2) ? N11 C12 . . 1.3454(19) ? N11 C16 . . 1.3405(18) ? C12 C13 . . 1.380(2) ? C12 H12 . . .939(17) ? C13 C14 . . 1.382(2) ? C13 H13 . . .911(19) ? C14 C15 . . 1.380(2) ? C14 H14 . . .930(18) ? C15 C16 . . 1.380(2) ? C15 H15 . . .943(18) ? C16 H16 . . .959(16) ? N21 C22 . . 1.345(2) ? N21 C26 . . 1.342(2) ? C22 C23 . . 1.377(2) ? C22 H22 . . .932(18) ? C23 C24 . . 1.381(2) ? C23 H23 . . .95(2) ? C24 C25 . . 1.381(2) ? C24 H24 . . .970(17) ? C25 C26 . . 1.378(2) ? C25 H25 . . .889(19) ? C26 H26 . . .922(18) ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_2 _geom_angle_site_symmetry_3 _geom_angle _geom_angle_publ_flag #<< enter YES for value to be published O1 Ag N11 . . . 103.89(4) ? O1 Ag N21 . . . 89.43(4) ? O1 Ag O1 . . '3 667' 73.67(3) ? N11 Ag N21 . . . 166.67(5) ? N11 Ag O1 . . '3 667' 80.70(4) ? N21 Ag O1 . . '3 667' 103.17(4) ? O1 S O2 . . . 114.88(7) ? O1 S O3 . . . 114.07(7) ? O1 S C0 . . . 103.41(6) ? O2 S O3 . . . 115.91(7) ? O2 S C0 . . . 102.92(7) ? O3 S C0 . . . 103.25(7) ? Ag O1 S . . . 125.23(6) ? Ag O1 Ag . . '3 667' 106.33(3) ? S O1 Ag . . '3 667' 112.33(6) ? S C0 F1 . . . 110.62(10) ? S C0 F2 . . . 111.99(10) ? S C0 F3 . . . 111.49(11) ? F1 C0 F2 . . . 106.95(12) ? F1 C0 F3 . . . 108.44(12) ? F2 C0 F3 . . . 107.14(12) ? Ag N11 C12 . . . 123.63(9) ? Ag N11 C16 . . . 118.81(10) ? C12 N11 C16 . . . 117.50(12) ? N11 C12 C13 . . . 122.68(14) ? N11 C12 H12 . . . 114.5(10) ? C13 C12 H12 . . . 122.8(10) ? C12 C13 C14 . . . 119.11(14) ? C12 C13 H13 . . . 119.1(12) ? C14 C13 H13 . . . 121.7(12) ? C13 C14 C15 . . . 118.75(15) ? C13 C14 H14 . . . 121.7(11) ? C15 C14 H14 . . . 119.5(11) ? C14 C15 C16 . . . 118.79(14) ? C14 C15 H15 . . . 122.5(11) ? C16 C15 H15 . . . 118.7(11) ? N11 C16 C15 . . . 123.16(14) ? N11 C16 H16 . . . 117.4(10) ? C15 C16 H16 . . . 119.4(10) ? Ag N21 C22 . . . 119.92(10) ? Ag N21 C26 . . . 122.35(10) ? C22 N21 C26 . . . 117.51(12) ? N21 C22 C23 . . . 122.95(14) ? N21 C22 H22 . . . 115.9(11) ? C23 C22 H22 . . . 121.2(11) ? C22 C23 C24 . . . 119.05(16) ? C22 C23 H23 . . . 120.9(11) ? C24 C23 H23 . . . 120.1(11) ? C23 C24 C25 . . . 118.51(15) ? C23 C24 H24 . . . 119.2(10) ? C25 C24 H24 . . . 122.3(10) ? C24 C25 C26 . . . 119.23(15) ? C24 C25 H25 . . . 120.4(12) ? C26 C25 H25 . . . 120.3(12) ? N21 C26 C25 . . . 122.74(15) ? N21 C26 H26 . . . 117.4(11) ? C25 C26 H26 . . . 119.9(11) ? 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_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion _geom_torsion_publ_flag #<< enter YES for value to be published ? ? ? ? ? ? ? ? ? ? loop_ _geom_hbond_atom_site_label_D _geom_hbond_atom_site_label_H _geom_hbond_atom_site_label_A _geom_hbond_site_symmetry_D _geom_hbond_site_symmetry_H _geom_hbond_site_symmetry_A _geom_hbond_distance_DH _geom_hbond_distance_HA _geom_hbond_distance_DA _geom_hbond_angle_DHA _geom_hbond_publ_flag #<< enter YES for value to be published ? ? ? ? ? ? ? ? ? ? ? #-------------------------------------------------------------------------- # Special items requested by author for inclusion in paper #-------------------------------------------------------------------------- loop_ _publ_manuscript_incl_extra_item _publ_manuscript_incl_extra_defn ? ? #-------------------------------------------------------------------------- # Items which are non-mandatory for Acta C submissions #-------------------------------------------------------------------------- loop_ _geom_contact_atom_site_label_1 _geom_contact_atom_site_label_2 _geom_contact_distance _geom_contact_site_symmetry_1 _geom_contact_site_symmetry_2 _geom_contact_publ_flag ? ? ? ? ? ? _atom_sites_solution_primary ? _atom_sites_solution_secondary ? _atom_sites_solution_hydrogens ? _geom_special_details ? _cell_special_details ; ? ; _exptl_special_details ; ? ; _diffrn_special_details ; ? ; _chemical_compound_source ? _chemical_name_systematic ? _chemical_name_common ? _chemical_formula_analytical ? _chemical_formula_structural ? _exptl_crystal_F_000 816 loop_ _diffrn_standard_refln_index_h _diffrn_standard_refln_index_k _diffrn_standard_refln_index_l ? ? ? loop_ _diffrn_attenuator_code _diffrn_attenuator_scale ? ? _reflns_limit_h_min 0 _reflns_limit_h_max 13 _reflns_limit_k_min 0 _reflns_limit_k_max 29 _reflns_limit_l_min -17 _reflns_limit_l_max 17 _reflns_number_observed ? _reflns_d_resolution_high .586 _reflns_d_resolution_low 9.032 _diffrn_reflns_av_sigmaI/netI .077 _diffrn_reflns_theta_min 2.25 _diffrn_reflns_reduction_process ? _diffrn_ambient_temperature 150 _diffrn_radiation_source 'sealed tube' _diffrn_radiation_monochromator graphite _diffrn_radiation_detector 'CCD area detector' _refine_ls_extinction_expression 'Eq22 p292 "Cryst. Comp." Munksgaard 1970' _refine_ls_matrix_type full _refine_ls_number_restraints 0 _refine_ls_number_constraints 0 _refine_ls_R_factor_all .051 _refine_ls_wR_factor_all .026 _refine_ls_goodness_of_fit_all 1.008 _refine_ls_shift/su_mean .0004 data_cmpnd02 _database_code_depnum_ccdc_archive 'CCDC 709088' #data_tfmpy _chemical_formula_sum 'C26 H28 Ag2 F6 N4 O6 S2' _chemical_formula_moiety ? _chemical_formula_weight 886.39 _chemical_melting_point ? _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 9.849(3) _cell_length_b 9.933(3) _cell_length_c 10.000(3) _cell_angle_alpha 118.772(5) _cell_angle_beta 95.782(6) _cell_angle_gamma 105.174(6) _cell_volume 797.3(4) _cell_formula_units_Z 1 _exptl_crystal_density_diffrn 1.846 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength .71073 _cell_measurement_reflns_used 2787 _cell_measurement_theta_min ? _cell_measurement_theta_max ? _cell_measurement_temperature 150 _exptl_absorpt_coefficient_mu 1.44 _exptl_crystal_description prism _exptl_crystal_size_max .15 _exptl_crystal_size_mid .08 _exptl_crystal_size_min .07 _exptl_crystal_size_rad ? _exptl_crystal_colour colourless _diffrn_measurement_device_type ; Bruker SMART CCD diffractometer ; _diffrn_measurement_method '\w scans' _diffrn_detector_area_resol_mean ? _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; SADABS; Sheldrick, 1996 ; _exptl_absorpt_correction_T_min .773 _exptl_absorpt_correction_T_max 1.00 _diffrn_reflns_number 12975 _reflns_number_total 6411 _reflns_Friedel_coverage 0 _reflns_number_gt 3918 _reflns_threshold_expression 'F > 4.00 sig(F )' _diffrn_reflns_theta_max 34.28 _diffrn_reflns_theta_full ? _diffrn_measured_fraction_theta_max ? _diffrn_measured_fraction_theta_full ? _diffrn_reflns_av_R_equivalents .027 _diffrn_reflns_limit_h_min -15 _diffrn_reflns_limit_h_max 15 _diffrn_reflns_limit_k_min -15 _diffrn_reflns_limit_k_max 13 _diffrn_reflns_limit_l_min 0 _diffrn_reflns_limit_l_max 15 _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? #<< do not append units _diffrn_standards_decay_% 0 #<< do not append % _refine_ls_structure_factor_coef F _refine_ls_R_factor_gt .046 _refine_ls_wR_factor_ref .044 _refine_ls_goodness_of_fit_ref 1.256 _refine_ls_number_reflns 3918 _refine_ls_number_parameters 208 _refine_ls_weighting_scheme calc _refine_ls_weighting_details ? _refine_ls_hydrogen_treatment noref _refine_ls_shift/su_max .0003 _refine_diff_density_min -1.172 _refine_diff_density_max 1.175 _refine_ls_extinction_method ? _refine_ls_extinction_coef ? _refine_ls_abs_structure_details ? _refine_ls_abs_structure_Flack ? # 3. Information for the "methods" section #----------------------------------------- _computing_data_collection 'Siemens SMART (Siemens, 1995)' _computing_cell_refinement 'Siemens SAINT (Siemens, 1995)' _computing_data_reduction 'xtal ADDREF SORTRF' _computing_structure_solution xtal _computing_structure_refinement 'xtal CRYLSQ' _computing_molecular_graphics xtal _computing_publication_material 'xtal BONDLA CIFIO' # 4. Supplementary data for validation and tables #------------------------------------------------ loop_ _atom_type_symbol _atom_type_description _atom_type_oxidation_number _atom_type_number_in_cell _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C ? 0 26 .002 .002 'Int Tables Vol IV Tables 2.2B and 2.3.1' H ? 0 28 0 0 'Int Tables Vol IV Tables 2.2B and 2.3.1' Ag ? 0 2 -1.085 1.101 'Int Tables Vol IV Tables 2.2B and 2.3.1' F ? 0 6 .014 .01 'Int Tables Vol IV Tables 2.2B and 2.3.1' N ? 0 4 .004 .003 'Int Tables Vol IV Tables 2.2B and 2.3.1' O ? 0 6 .008 .006 'Int Tables Vol IV Tables 2.2B and 2.3.1' S ? 0 2 .11 .124 'Int Tables Vol IV Tables 2.2B and 2.3.1' loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_calc_flag _atom_site_calc_attached_atom _atom_site_occupancy _atom_site_disorder_assembly _atom_site_disorder_group Ag .20724(3) .01651(4) .25779(4) .02670(11) Uani ? ? 1.00000 ? ? S .17304(10) -.01271(11) -.10985(11) .0237(3) Uani ? ? 1.00000 ? ? O1 .2222(4) .1009(4) .0584(3) .0478(14) Uani ? ? 1.00000 ? ? O2 .0650(3) .0146(4) -.1917(4) .0468(14) Uani ? ? 1.00000 ? ? O3 .1501(3) -.1805(3) -.1616(4) .0375(12) Uani ? ? 1.00000 ? ? C0 .3309(4) .0497(5) -.1736(5) .0292(15) Uani ? ? 1.00000 ? ? F1 .3695(3) .2063(3) -.1321(3) .0448(11) Uani ? ? 1.00000 ? ? F2 .4472(3) .0331(4) -.1122(4) .0624(14) Uani ? ? 1.00000 ? ? F3 .3072(4) -.0418(4) -.3301(4) .0606(14) Uani ? ? 1.00000 ? ? N11 .1825(3) -.2359(4) .1826(4) .0236(11) Uani ? ? 1.00000 ? ? C12 .0995(4) -.3134(5) .2410(5) .0264(13) Uani ? ? 1.00000 ? ? C121 .0219(5) -.2227(6) .3549(6) .042(2) Uani ? ? 1.00000 ? ? C13 .0854(5) -.4739(5) .1947(5) .0349(16) Uani ? ? 1.00000 ? ? C14 .1567(5) -.5544(5) .0887(6) .0395(16) Uani ? ? 1.00000 ? ? C15 .2409(5) -.4748(5) .0285(5) .0378(16) Uani ? ? 1.00000 ? ? C16 .2511(4) -.3162(5) .0766(5) .0268(14) Uani ? ? 1.00000 ? ? N21 .2886(3) .2774(4) .4460(4) .0226(11) Uani ? ? 1.00000 ? ? C22 .4096(4) .3439(5) .5643(4) .0256(13) Uani ? ? 1.00000 ? ? C221 .4918(5) .2353(5) .5587(5) .0339(16) Uani ? ? 1.00000 ? ? C23 .4560(5) .5085(5) .6862(5) .0323(15) Uani ? ? 1.00000 ? ? C24 .3762(5) .6031(5) .6867(5) .0377(17) Uani ? ? 1.00000 ? ? C25 .2530(5) .5353(5) .5650(5) .0330(16) Uani ? ? 1.00000 ? ? C26 .2123(4) .3730(5) .4457(5) .0285(14) Uani ? ? 1.00000 ? ? H121a -.03961 -.19028 .30531 .06500 Uiso ? ? 1.00000 ? ? H121b .09128 -.12766 .44632 .06500 Uiso ? ? 1.00000 ? ? H121c -.03529 -.29252 .38293 .06500 Uiso ? ? 1.00000 ? ? H13 .02642 -.52790 .23651 .04400 Uiso ? ? 1.00000 ? ? H14 .14802 -.66370 .05767 .04900 Uiso ? ? 1.00000 ? ? H15 .29079 -.52852 -.04535 .04800 Uiso ? ? 1.00000 ? ? H16 .30883 -.26126 .03478 .03400 Uiso ? ? 1.00000 ? ? H221a .44649 .17098 .59911 .05200 Uiso ? ? 1.00000 ? ? H221b .58956 .30070 .62126 .05200 Uiso ? ? 1.00000 ? ? H221c .49125 .16445 .45237 .05200 Uiso ? ? 1.00000 ? ? H23 .54275 .55483 .76816 .04000 Uiso ? ? 1.00000 ? ? H24 .40623 .71496 .77007 .04600 Uiso ? ? 1.00000 ? ? H25 .19678 .59957 .56396 .04200 Uiso ? ? 1.00000 ? ? H26 .12773 .32612 .36058 .03500 Uiso ? ? 1.00000 ? ? loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 Ag .02718(15) .01571(12) .02953(16) .00470(10) .00180(11) .00895(11) S .0242(5) .0207(4) .0256(5) .0075(4) .0075(4) .0119(4) O1 .083(3) .0300(16) .0218(15) .0111(16) .0179(16) .0108(13) O2 .0257(15) .051(2) .070(2) .0186(15) .0091(15) .0353(19) O3 .0373(17) .0224(14) .050(2) .0066(12) .0144(14) .0189(14) C0 .026(2) .028(2) .032(2) .0104(16) .0078(17) .0138(18) F1 .0476(16) .0285(13) .0669(19) .0111(12) .0261(14) .0306(13) F2 .0208(13) .0553(18) .114(3) .0132(13) .0077(15) .049(2) F3 .071(2) .057(2) .0465(18) .0198(16) .0360(16) .0201(15) N11 .0225(15) .0193(14) .0225(16) .0030(12) -.0027(12) .0101(13) C12 .0232(18) .0247(18) .031(2) .0056(15) -.0000(16) .0176(17) C121 .050(3) .044(3) .044(3) .019(2) .019(2) .029(2) C13 .033(2) .026(2) .044(3) .0016(17) -.0058(19) .024(2) C14 .037(2) .0175(18) .046(3) .0058(17) -.014(2) .0105(19) C15 .033(2) .028(2) .035(2) .0129(18) -.0038(19) .0055(19) C16 .0210(18) .0223(18) .031(2) .0070(15) .0026(16) .0109(16) N21 .0241(16) .0189(14) .0224(16) .0064(12) .0053(13) .0100(13) C22 .029(2) .0238(18) .0211(19) .0061(15) .0051(15) .0120(15) C221 .033(2) .033(2) .033(2) .0121(18) .0023(18) .0161(19) C23 .036(2) .025(2) .020(2) .0016(17) -.0008(17) .0069(16) C24 .053(3) .0191(18) .026(2) .0070(18) .009(2) .0042(16) C25 .043(2) .025(2) .038(2) .0177(18) .017(2) .0176(19) C26 .027(2) .025(2) .035(2) .0079(16) .0058(17) .0171(18) # 5. Molecular Geometry #---------------------- loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag #<< enter YES for value to be published Ag O1 . . 2.511(4) ? Ag N11 . . 2.177(4) ? Ag N21 . . 2.194(3) ? Ag O2 . 2 2.595(3) ? S O1 . . 1.435(3) ? S O2 . . 1.437(4) ? S O3 . . 1.431(3) ? S C0 . . 1.812(5) ? C0 F1 . . 1.332(6) ? C0 F2 . . 1.331(6) ? C0 F3 . . 1.332(5) ? N11 C12 . . 1.342(6) ? N11 C16 . . 1.353(5) ? C12 C121 . . 1.497(7) ? C12 C13 . . 1.391(7) ? C121 H121a . . .954 ? C121 H121b . . .949 ? C121 H121c . . .945 ? C13 C14 . . 1.373(7) ? C13 H13 . . .950 ? C14 C15 . . 1.375(8) ? C14 H14 . . .951 ? C15 C16 . . 1.378(7) ? C15 H15 . . .951 ? C16 H16 . . .949 ? N21 C22 . . 1.344(5) ? N21 C26 . . 1.357(7) ? C22 C221 . . 1.492(8) ? C22 C23 . . 1.396(5) ? C221 H221a . . .952 ? C221 H221b . . .949 ? C221 H221c . . .950 ? C23 C24 . . 1.373(8) ? C23 H23 . . .950 ? C24 C25 . . 1.375(6) ? C24 H24 . . .950 ? C25 C26 . . 1.377(5) ? C25 H25 . . .951 ? C26 H26 . . .953 ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_2 _geom_angle_site_symmetry_3 _geom_angle _geom_angle_publ_flag #<< enter YES for value to be published O1 Ag N11 . . . 118.76(12) ? O1 Ag N21 . . . 88.74(13) ? O1 Ag O2 . . 2 83.80(14) ? N11 Ag N21 . . . 149.13(14) ? N11 Ag O2 . . 2 100.00(12) ? N21 Ag O2 . . 2 96.50(11) ? O1 S O2 . . . 114.7(2) ? O1 S O3 . . . 115.6(2) ? O1 S C0 . . . 102.1(2) ? O2 S O3 . . . 115.98(18) ? O2 S C0 . . . 101.4(3) ? O3 S C0 . . . 104.1(2) ? Ag O1 S . . . 123.9(2) ? S O2 Ag . . 2 145.8(3) ? S C0 F1 . . . 112.1(3) ? S C0 F2 . . . 112.2(4) ? S C0 F3 . . . 111.8(2) ? F1 C0 F2 . . . 106.9(3) ? F1 C0 F3 . . . 107.8(5) ? F2 C0 F3 . . . 105.6(4) ? Ag N11 C12 . . . 120.6(3) ? Ag N11 C16 . . . 120.2(3) ? C12 N11 C16 . . . 119.2(4) ? N11 C12 C121 . . . 117.9(4) ? N11 C12 C13 . . . 120.5(4) ? C121 C12 C13 . . . 121.6(5) ? C12 C121 H121a . . . 109.1 ? C12 C121 H121b . . . 109.5 ? C12 C121 H121c . . . 109.1 ? H121a C121 H121b . . . 109.3 ? H121a C121 H121c . . . 109.7 ? H121b C121 H121c . . . 110.2 ? C12 C13 C14 . . . 120.1(5) ? C12 C13 H13 . . . 120.0 ? C14 C13 H13 . . . 119.9 ? C13 C14 C15 . . . 119.1(5) ? C13 C14 H14 . . . 120.3 ? C15 C14 H14 . . . 120.6 ? C14 C15 C16 . . . 118.9(4) ? C14 C15 H15 . . . 120.5 ? C16 C15 H15 . . . 120.6 ? N11 C16 C15 . . . 122.0(5) ? N11 C16 H16 . . . 118.9 ? C15 C16 H16 . . . 119.0 ? Ag N21 C22 . . . 121.7(3) ? Ag N21 C26 . . . 119.1(2) ? C22 N21 C26 . . . 119.1(3) ? N21 C22 C221 . . . 117.4(3) ? N21 C22 C23 . . . 120.7(4) ? C221 C22 C23 . . . 121.9(4) ? C22 C221 H221a . . . 109.4 ? C22 C221 H221b . . . 109.6 ? C22 C221 H221c . . . 109.7 ? H221a C221 H221b . . . 109.4 ? H221a C221 H221c . . . 109.3 ? H221b C221 H221c . . . 109.5 ? C22 C23 C24 . . . 119.7(4) ? C22 C23 H23 . . . 120.0 ? C24 C23 H23 . . . 120.3 ? C23 C24 C25 . . . 119.5(3) ? C23 C24 H24 . . . 120.2 ? C25 C24 H24 . . . 120.2 ? C24 C25 C26 . . . 118.9(5) ? C24 C25 H25 . . . 120.3 ? C26 C25 H25 . . . 120.8 ? N21 C26 C25 . . . 122.0(4) ? N21 C26 H26 . . . 118.9 ? C25 C26 H26 . . . 119.1 ? 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_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion _geom_torsion_publ_flag #<< enter YES for value to be published ? ? ? ? ? ? ? ? ? ? loop_ _geom_hbond_atom_site_label_D _geom_hbond_atom_site_label_H _geom_hbond_atom_site_label_A _geom_hbond_site_symmetry_D _geom_hbond_site_symmetry_H _geom_hbond_site_symmetry_A _geom_hbond_distance_DH _geom_hbond_distance_HA _geom_hbond_distance_DA _geom_hbond_angle_DHA _geom_hbond_publ_flag #<< enter YES for value to be published ? ? ? ? ? ? ? ? ? ? ? #-------------------------------------------------------------------------- # Special items requested by author for inclusion in paper #-------------------------------------------------------------------------- loop_ _publ_manuscript_incl_extra_item _publ_manuscript_incl_extra_defn ? ? #-------------------------------------------------------------------------- # Items which are non-mandatory for Acta C submissions #-------------------------------------------------------------------------- loop_ _geom_contact_atom_site_label_1 _geom_contact_atom_site_label_2 _geom_contact_distance _geom_contact_site_symmetry_1 _geom_contact_site_symmetry_2 _geom_contact_publ_flag ? ? ? ? ? ? _atom_sites_solution_primary ? _atom_sites_solution_secondary ? _atom_sites_solution_hydrogens ? _geom_special_details ? _cell_special_details ; ? ; _exptl_special_details ; ? ; _diffrn_special_details ; ? ; _chemical_compound_source ? _chemical_name_systematic ? _chemical_name_common ? _chemical_formula_analytical ? _chemical_formula_structural ? _exptl_crystal_F_000 440 loop_ _diffrn_standard_refln_index_h _diffrn_standard_refln_index_k _diffrn_standard_refln_index_l ? ? ? loop_ _diffrn_attenuator_code _diffrn_attenuator_scale ? ? _reflns_limit_h_min 0 _reflns_limit_h_max 15 _reflns_limit_k_min -15 _reflns_limit_k_max 15 _reflns_limit_l_min -15 _reflns_limit_l_max 15 _reflns_number_observed ? _reflns_d_resolution_high .631 _reflns_d_resolution_low 9.141 _diffrn_reflns_av_sigmaI/netI .149 _diffrn_reflns_theta_min 2.22 _diffrn_reflns_reduction_process ? _diffrn_ambient_temperature 150 _diffrn_radiation_source 'sealed tube' _diffrn_radiation_monochromator graphite _diffrn_radiation_detector 'CCD area detector' _refine_ls_extinction_expression ? _refine_ls_matrix_type full _refine_ls_number_restraints 0 _refine_ls_number_constraints 0 _refine_ls_R_factor_all .101 _refine_ls_wR_factor_all .05 _refine_ls_goodness_of_fit_all 1.095 _refine_ls_shift/su_mean .00002 data_cmpnd03 _database_code_depnum_ccdc_archive 'CCDC 709089' #data_agcotf _chemical_formula_sum 'C17 H22 Ag1 F3 N2 O3 S1' _chemical_formula_moiety ? _chemical_formula_weight 499.3 _chemical_melting_point ? _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M P_1_21/n_1 _symmetry_space_group_name_Hall -p_2yn loop_ _symmetry_equiv_pos_as_xyz +x,+y,+z 1/2-x,1/2+y,1/2-z -x,-y,-z 1/2+x,1/2-y,1/2+z _cell_length_a 8.3020(9) _cell_length_b 15.935(2) _cell_length_c 15.326(2) _cell_angle_alpha 90.00000 _cell_angle_beta 96.954(2) _cell_angle_gamma 90.00000 _cell_volume 2012.6(4) _cell_formula_units_Z 4 _exptl_crystal_density_diffrn 1.648 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength .71073 _cell_measurement_reflns_used 8192 _cell_measurement_theta_min ? _cell_measurement_theta_max ? _cell_measurement_temperature 150 _exptl_absorpt_coefficient_mu 1.151 _exptl_crystal_description prism _exptl_crystal_size_max .4 _exptl_crystal_size_mid .3 _exptl_crystal_size_min .2 _exptl_crystal_size_rad ? _exptl_crystal_colour colourless _diffrn_measurement_device_type ; Bruker SMART CCD diffractometer ; _diffrn_measurement_method '\w scans' _diffrn_detector_area_resol_mean ? _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; SADABS; Sheldrick, 1996 ; _exptl_absorpt_correction_T_min .608 _exptl_absorpt_correction_T_max .838 _diffrn_reflns_number 38371 _reflns_number_total 9813 _reflns_Friedel_coverage 0 _reflns_number_gt 6707 _reflns_threshold_expression 'F > 4.00 sig(F )' _diffrn_reflns_theta_max 36.94 _diffrn_reflns_theta_full 36.94 _diffrn_measured_fraction_theta_max ? _diffrn_measured_fraction_theta_full ? _diffrn_reflns_av_R_equivalents .032 _diffrn_reflns_limit_h_min -14 _diffrn_reflns_limit_h_max 13 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_k_max 26 _diffrn_reflns_limit_l_min 0 _diffrn_reflns_limit_l_max 25 _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? #<< do not append units _diffrn_standards_decay_% 0 #<< do not append % _refine_ls_structure_factor_coef F _refine_ls_R_factor_gt .046 _refine_ls_wR_factor_ref .051 _refine_ls_goodness_of_fit_ref 1.175 _refine_ls_number_reflns 6707 _refine_ls_number_parameters 244 _refine_ls_weighting_scheme calc _refine_ls_weighting_details ? _refine_ls_hydrogen_treatment noref _refine_ls_shift/su_max .002 _refine_diff_density_min -1.207 _refine_diff_density_max 2.382 _refine_ls_extinction_method ? _refine_ls_extinction_coef ? _refine_ls_abs_structure_details ? _refine_ls_abs_structure_Flack ? # 3. Information for the "methods" section #----------------------------------------- _computing_data_collection 'Siemens SMART (Siemens, 1995)' _computing_cell_refinement 'Siemens SAINT (Siemens, 1995)' _computing_data_reduction 'xtal ADDREF SORTRF' _computing_structure_solution xtal _computing_structure_refinement 'xtal CRYLSQ' _computing_molecular_graphics xtal _computing_publication_material 'xtal BONDLA CIFIO' # 4. Supplementary data for validation and tables #------------------------------------------------ loop_ _atom_type_symbol _atom_type_description _atom_type_oxidation_number _atom_type_number_in_cell _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C ? 0 68 .002 .002 'Int Tables Vol IV Tables 2.2B and 2.3.1' H ? 0 88 0 0 'Int Tables Vol IV Tables 2.2B and 2.3.1' Ag ? 0 4 -1.085 1.101 'Int Tables Vol IV Tables 2.2B and 2.3.1' F ? 0 12 .014 .01 'Int Tables Vol IV Tables 2.2B and 2.3.1' N ? 0 8 .004 .003 'Int Tables Vol IV Tables 2.2B and 2.3.1' O ? 0 12 .008 .006 'Int Tables Vol IV Tables 2.2B and 2.3.1' S ? 0 4 .11 .124 'Int Tables Vol IV Tables 2.2B and 2.3.1' loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_calc_flag _atom_site_calc_attached_atom _atom_site_occupancy _atom_site_disorder_assembly _atom_site_disorder_group Ag .41402(2) .507615(12) .179569(13) .02978(9) Uani ? ? 1.00000 ? ? S .06141(8) .55096(4) .25590(5) .0308(3) Uani ? ? 1.00000 ? ? O1 .0891(3) .48301(15) .19795(16) .0462(12) Uani ? ? 1.00000 ? ? O2 .2007(3) .60408(14) .2769(2) .0549(14) Uani ? ? 1.00000 ? ? O3 -.0920(3) .59287(15) .23614(16) .0476(12) Uani ? ? 1.00000 ? ? C0 .0435(4) .4985(3) .3597(2) .0514(18) Uani ? ? 1.00000 ? ? F1 .0100(3) .5545(2) .41973(15) .0891(19) Uani ? ? 1.00000 ? ? F2 .1814(3) .4602(2) .39034(16) .0739(15) Uani ? ? 1.00000 ? ? F3 -.0741(3) .44233(17) .3512(2) .0798(16) Uani ? ? 1.00000 ? ? N11 .3677(3) .58279(14) .06315(15) .0296(10) Uani ? ? 1.00000 ? ? C12 .2836(3) .54901(16) -.00988(17) .0307(11) Uani ? ? 1.00000 ? ? C121 .2328(4) .45947(18) -.0057(2) .0378(14) Uani ? ? 1.00000 ? ? C13 .2470(4) .59651(19) -.0854(2) .0372(14) Uani ? ? 1.00000 ? ? C14 .2929(4) .67980(18) -.0863(2) .0365(13) Uani ? ? 1.00000 ? ? C141 .2456(6) .7331(3) -.1666(3) .064(2) Uani ? ? 1.00000 ? ? C15 .3765(4) .71406(17) -.0117(2) .0377(14) Uani ? ? 1.00000 ? ? C16 .4136(3) .66395(17) .06286(19) .0333(12) Uani ? ? 1.00000 ? ? C161 .5051(5) .6978(2) .1464(2) .0466(16) Uani ? ? 1.00000 ? ? N21 .4791(3) .42687(13) .29023(14) .0275(9) Uani ? ? 1.00000 ? ? C22 .4350(3) .34446(16) .2860(2) .0332(12) Uani ? ? 1.00000 ? ? C221 .3411(4) .31463(18) .2031(2) .0439(16) Uani ? ? 1.00000 ? ? C23 .4741(4) .29148(17) .3569(2) .0392(14) Uani ? ? 1.00000 ? ? C24 .5590(4) .32160(18) .4335(2) .0369(13) Uani ? ? 1.00000 ? ? C241 .6081(5) .2648(2) .5107(2) .0535(19) Uani ? ? 1.00000 ? ? C25 .5991(3) .40646(18) .43748(19) .0334(12) Uani ? ? 1.00000 ? ? C26 .5585(3) .45749(16) .36475(17) .0272(11) Uani ? ? 1.00000 ? ? C261 .5978(3) .54950(17) .36562(19) .0323(12) Uani ? ? 1.00000 ? ? H121a .17721 .44279 -.06079 .05700 Uiso ? ? 1.00000 ? ? H121b .16291 .45291 .03865 .05700 Uiso ? ? 1.00000 ? ? H121c .32664 .42553 .00808 .05700 Uiso ? ? 1.00000 ? ? H13 .18982 .57174 -.13670 .04700 Uiso ? ? 1.00000 ? ? H141a .13954 .75525 -.16518 .09500 Uiso ? ? 1.00000 ? ? H141b .24742 .70038 -.21833 .09500 Uiso ? ? 1.00000 ? ? H141c .32019 .77871 -.16794 .09500 Uiso ? ? 1.00000 ? ? H15 .40892 .77169 -.01070 .04700 Uiso ? ? 1.00000 ? ? H161a .60540 .66947 .15804 .07000 Uiso ? ? 1.00000 ? ? H161b .44215 .68893 .19350 .07000 Uiso ? ? 1.00000 ? ? H161c .52272 .75605 .13960 .07000 Uiso ? ? 1.00000 ? ? H221a .40058 .32490 .15521 .06600 Uiso ? ? 1.00000 ? ? H221b .24001 .34325 .19394 .06600 Uiso ? ? 1.00000 ? ? H221c .32170 .25589 .20748 .06600 Uiso ? ? 1.00000 ? ? H23 .44300 .23413 .35286 .04900 Uiso ? ? 1.00000 ? ? H241a .67431 .22050 .49309 .08100 Uiso ? ? 1.00000 ? ? H241b .51324 .24101 .53038 .08100 Uiso ? ? 1.00000 ? ? H241c .66648 .29491 .55753 .08100 Uiso ? ? 1.00000 ? ? H25 .65430 .42941 .48997 .04200 Uiso ? ? 1.00000 ? ? H261a .50127 .58079 .35007 .04800 Uiso ? ? 1.00000 ? ? H261b .67212 .56049 .32439 .04800 Uiso ? ? 1.00000 ? ? H261c .64534 .56549 .42268 .04800 Uiso ? ? 1.00000 ? ? loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 Ag .03352(10) .02951(9) .02673(9) .00130(8) .00544(7) .00332(7) S .0276(3) .0293(3) .0365(3) .0026(2) .0073(2) -.0001(2) O1 .0372(11) .0572(14) .0446(12) .0010(10) .0064(9) -.0197(10) O2 .0396(12) .0341(11) .092(2) -.0065(9) .0141(13) -.0127(12) O3 .0383(11) .0521(13) .0539(14) .0166(10) .0114(10) .0138(11) C0 .0310(14) .082(3) .0422(16) .0159(16) .0097(12) .0184(17) F1 .0648(16) .165(3) .0383(12) .0412(18) .0094(11) -.0147(15) F2 .0409(11) .123(2) .0596(14) .0326(13) .0125(10) .0413(14) F3 .0430(12) .0831(17) .119(2) .0083(12) .0318(13) .0562(16) N11 .0315(11) .0294(10) .0290(10) .0003(8) .0079(8) .0021(8) C12 .0356(13) .0293(12) .0277(12) .0019(10) .0062(10) .0029(9) C121 .0499(17) .0297(13) .0337(14) -.0060(12) .0045(12) -.0006(10) C13 .0383(15) .0382(14) .0343(14) -.0026(11) .0005(11) .0027(11) C14 .0367(14) .0359(13) .0371(15) .0022(11) .0054(12) .0080(11) C141 .072(3) .062(2) .056(2) .010(2) .004(2) .0198(19) C15 .0419(15) .0293(12) .0424(16) -.0002(11) .0072(12) .0057(11) C16 .0362(14) .0304(12) .0336(13) -.0000(10) .0056(11) .0006(10) C161 .062(2) .0308(14) .0464(18) -.0080(13) .0036(16) .0016(12) N21 .0282(10) .0255(9) .0297(10) .0043(8) .0068(8) .0023(8) C22 .0370(14) .0268(11) .0371(14) .0037(10) .0094(11) -.0009(10) C221 .060(2) .0289(13) .0424(17) -.0022(13) .0019(15) -.0057(12) C23 .0476(17) .0258(12) .0458(16) .0057(11) .0127(13) .0040(11) C24 .0378(14) .0335(13) .0414(15) .0086(11) .0126(12) .0098(11) C241 .065(2) .0462(18) .049(2) .0136(16) .0075(17) .0190(15) C25 .0278(12) .0403(14) .0322(13) .0029(10) .0043(10) .0043(11) C26 .0219(10) .0306(11) .0302(12) .0020(8) .0077(9) .0043(9) C261 .0298(12) .0336(13) .0330(13) -.0031(10) .0021(10) .0010(10) # 5. Molecular Geometry #---------------------- loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag #<< enter YES for value to be published Ag O1 . . 2.774(2) ? Ag O2 . . 2.892(3) ? Ag N11 . . 2.145(2) ? Ag N21 . . 2.145(2) ? S O1 . . 1.436(3) ? S O2 . . 1.438(2) ? S O3 . . 1.438(2) ? S C0 . . 1.819(4) ? C0 F1 . . 1.335(5) ? C0 F2 . . 1.332(4) ? C0 F3 . . 1.320(4) ? N11 C12 . . 1.357(3) ? N11 C16 . . 1.348(4) ? C12 C121 . . 1.491(4) ? C12 C13 . . 1.386(4) ? C121 H121a . . .950 ? C121 H121b . . .951 ? C121 H121c . . .951 ? C13 C14 . . 1.382(4) ? C13 H13 . . .953 ? C14 C141 . . 1.508(5) ? C14 C15 . . 1.377(4) ? C141 H141a . . .951 ? C141 H141b . . .950 ? C141 H141c . . .957 ? C15 C16 . . 1.397(4) ? C15 H15 . . .957(3) ? C16 C161 . . 1.507(4) ? C161 H161a . . .945 ? C161 H161b . . .951 ? C161 H161c . . .947 ? N21 C22 . . 1.363(3) ? N21 C26 . . 1.340(3) ? C22 C221 . . 1.486(4) ? C22 C23 . . 1.384(4) ? C221 H221a . . .947 ? C221 H221b . . .951 ? C221 H221c . . .954 ? C23 C24 . . 1.380(4) ? C23 H23 . . .950 ? C24 C241 . . 1.506(5) ? C24 C25 . . 1.392(4) ? C241 H241a . . .953 ? C241 H241b . . .955 ? C241 H241c . . .947 ? C25 C26 . . 1.388(4) ? C25 H25 . . .950 ? C26 C261 . . 1.502(4) ? C261 H261a . . .949 ? C261 H261b . . .951 ? C261 H261c . . .950 ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_2 _geom_angle_site_symmetry_3 _geom_angle _geom_angle_publ_flag #<< enter YES for value to be published O1 Ag O2 . . . 50.13(7) ? O1 Ag N11 . . . 94.87(8) ? O1 Ag N21 . . . 89.42(8) ? O2 Ag N11 . . . 94.19(8) ? O2 Ag N21 . . . 91.27(8) ? N11 Ag N21 . . . 174.44(9) ? O1 S O2 . . . 113.43(15) ? O1 S O3 . . . 115.09(14) ? O1 S C0 . . . 103.35(17) ? O2 S O3 . . . 116.21(14) ? O2 S C0 . . . 102.89(16) ? O3 S C0 . . . 103.50(15) ? Ag O1 S . . . 100.76(12) ? Ag O2 S . . . 95.59(12) ? S C0 F1 . . . 110.0(3) ? S C0 F2 . . . 111.1(2) ? S C0 F3 . . . 111.3(2) ? F1 C0 F2 . . . 107.8(3) ? F1 C0 F3 . . . 108.0(3) ? F2 C0 F3 . . . 108.5(3) ? Ag N11 C12 . . . 119.16(17) ? Ag N11 C16 . . . 121.07(17) ? C12 N11 C16 . . . 119.7(2) ? N11 C12 C121 . . . 117.6(2) ? N11 C12 C13 . . . 120.8(2) ? C121 C12 C13 . . . 121.6(2) ? C12 C121 H121a . . . 109.8 ? C12 C121 H121b . . . 109.6 ? C12 C121 H121c . . . 109.0 ? H121a C121 H121b . . . 109.3 ? H121a C121 H121c . . . 109.5 ? H121b C121 H121c . . . 109.5 ? C12 C13 C14 . . . 120.0(3) ? C12 C13 H13 . . . 120.0 ? C14 C13 H13 . . . 120.0 ? C13 C14 C141 . . . 120.3(3) ? C13 C14 C15 . . . 119.0(3) ? C141 C14 C15 . . . 120.7(3) ? C14 C141 H141a . . . 109.9 ? C14 C141 H141b . . . 110.1 ? C14 C141 H141c . . . 109.9 ? H141a C141 H141b . . . 109.4 ? H141a C141 H141c . . . 108.8 ? H141b C141 H141c . . . 108.9 ? C14 C15 C16 . . . 119.5(3) ? C14 C15 H15 . . . 120.4 ? C16 C15 H15 . . . 120.1 ? N11 C16 C15 . . . 121.1(2) ? N11 C16 C161 . . . 117.0(2) ? C15 C16 C161 . . . 121.9(3) ? C16 C161 H161a . . . 109.3 ? C16 C161 H161b . . . 108.9 ? C16 C161 H161c . . . 109.0 ? H161a C161 H161b . . . 109.7 ? H161a C161 H161c . . . 110.1 ? H161b C161 H161c . . . 109.6 ? Ag N21 C22 . . . 119.99(17) ? Ag N21 C26 . . . 120.42(17) ? C22 N21 C26 . . . 119.6(2) ? N21 C22 C221 . . . 117.3(2) ? N21 C22 C23 . . . 121.0(2) ? C221 C22 C23 . . . 121.7(2) ? C22 C221 H221a . . . 109.8 ? C22 C221 H221b . . . 109.6 ? C22 C221 H221c . . . 109.3 ? H221a C221 H221b . . . 109.6 ? H221a C221 H221c . . . 109.4 ? H221b C221 H221c . . . 109.1 ? C22 C23 C24 . . . 120.2(3) ? C22 C23 H23 . . . 120.0 ? C24 C23 H23 . . . 119.8 ? C23 C24 C241 . . . 121.4(3) ? C23 C24 C25 . . . 118.0(3) ? C241 C24 C25 . . . 120.6(3) ? C24 C241 H241a . . . 109.5 ? C24 C241 H241b . . . 109.4 ? C24 C241 H241c . . . 110.8 ? H241a C241 H241b . . . 108.8 ? H241a C241 H241c . . . 109.2 ? H241b C241 H241c . . . 109.1 ? C24 C25 C26 . . . 120.0(3) ? C24 C25 H25 . . . 120.0 ? C26 C25 H25 . . . 120.0 ? N21 C26 C25 . . . 121.2(2) ? N21 C26 C261 . . . 116.6(2) ? C25 C26 C261 . . . 122.3(2) ? C26 C261 H261a . . . 109.6 ? C26 C261 H261b . . . 109.4 ? C26 C261 H261c . . . 109.6 ? H261a C261 H261b . . . 109.4 ? H261a C261 H261c . . . 109.5 ? H261b C261 H261c . . . 109.4 ? 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_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion _geom_torsion_publ_flag #<< enter YES for value to be published ? ? ? ? ? ? ? ? ? ? loop_ _geom_hbond_atom_site_label_D _geom_hbond_atom_site_label_H _geom_hbond_atom_site_label_A _geom_hbond_site_symmetry_D _geom_hbond_site_symmetry_H _geom_hbond_site_symmetry_A _geom_hbond_distance_DH _geom_hbond_distance_HA _geom_hbond_distance_DA _geom_hbond_angle_DHA _geom_hbond_publ_flag #<< enter YES for value to be published ? ? ? ? ? ? ? ? ? ? ? #-------------------------------------------------------------------------- # Special items requested by author for inclusion in paper #-------------------------------------------------------------------------- loop_ _publ_manuscript_incl_extra_item _publ_manuscript_incl_extra_defn ? ? #-------------------------------------------------------------------------- # Items which are non-mandatory for Acta C submissions #-------------------------------------------------------------------------- loop_ _geom_contact_atom_site_label_1 _geom_contact_atom_site_label_2 _geom_contact_distance _geom_contact_site_symmetry_1 _geom_contact_site_symmetry_2 _geom_contact_publ_flag ? ? ? ? ? ? _atom_sites_solution_primary ? _atom_sites_solution_secondary ? _atom_sites_solution_hydrogens ? _geom_special_details ? _cell_special_details ; ? ; _exptl_special_details ; ? ; _diffrn_special_details ; ? ; _chemical_compound_source ? _chemical_name_systematic ? _chemical_name_common ? _chemical_formula_analytical ? _chemical_formula_structural ? _exptl_crystal_F_000 1008 loop_ _diffrn_standard_refln_index_h _diffrn_standard_refln_index_k _diffrn_standard_refln_index_l ? ? ? loop_ _diffrn_attenuator_code _diffrn_attenuator_scale ? ? _reflns_limit_h_min 0 _reflns_limit_h_max 14 _reflns_limit_k_min 0 _reflns_limit_k_max 26 _reflns_limit_l_min -25 _reflns_limit_l_max 25 _reflns_number_observed ? _reflns_d_resolution_high .591 _reflns_d_resolution_low 10.98 _diffrn_reflns_av_sigmaI/netI .092 _diffrn_reflns_theta_min 1.85 _diffrn_reflns_reduction_process ? _diffrn_ambient_temperature 150 _diffrn_radiation_source 'sealed tube' _diffrn_radiation_monochromator graphite _diffrn_radiation_detector 'CCD area detector' _refine_ls_extinction_expression ? _refine_ls_matrix_type full _refine_ls_number_restraints 0 _refine_ls_number_constraints 0 _refine_ls_R_factor_all .078 _refine_ls_wR_factor_all .057 _refine_ls_goodness_of_fit_all 1.069 _refine_ls_shift/su_mean .001 data_cmpnd04 _database_code_depnum_ccdc_archive 'CCDC 709090' #data_tfsq _chemical_formula_sum 'C19 H14 Ag1 F3 N2 O3 S1' _chemical_formula_moiety ? _chemical_formula_weight 515.26 _chemical_melting_point ? _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 8.4180(6) _cell_length_b 10.9435(8) _cell_length_c 11.9215(8) _cell_angle_alpha 110.4310(10) _cell_angle_beta 92.1970(10) _cell_angle_gamma 111.8390(10) _cell_volume 937.26(12) _cell_formula_units_Z 2 _exptl_crystal_density_diffrn 1.826 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength .71073 _cell_measurement_reflns_used 6730 _cell_measurement_theta_min ? _cell_measurement_theta_max ? _cell_measurement_temperature 150 _exptl_absorpt_coefficient_mu 1.24 _exptl_crystal_description plate _exptl_crystal_size_max .45 _exptl_crystal_size_mid .35 _exptl_crystal_size_min .1 _exptl_crystal_size_rad ? _exptl_crystal_colour colourless _diffrn_measurement_device_type ; Bruker SMART CCD diffractometer ; _diffrn_measurement_method '\w scans' _diffrn_detector_area_resol_mean ? _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; SADABS; Sheldrick, 1996 ; _exptl_absorpt_correction_T_min .784 _exptl_absorpt_correction_T_max 1.00 _diffrn_reflns_number 17951 _reflns_number_total 8918 _reflns_Friedel_coverage 0 _reflns_number_gt 6870 _reflns_threshold_expression 'F > 4.00 sig(F )' _diffrn_reflns_theta_max 36.91 _diffrn_reflns_theta_full ? _diffrn_measured_fraction_theta_max ? _diffrn_measured_fraction_theta_full ? _diffrn_reflns_av_R_equivalents .027 _diffrn_reflns_limit_h_min -14 _diffrn_reflns_limit_h_max 14 _diffrn_reflns_limit_k_min -18 _diffrn_reflns_limit_k_max 17 _diffrn_reflns_limit_l_min 0 _diffrn_reflns_limit_l_max 19 _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? #<< do not append units _diffrn_standards_decay_% 0 #<< do not append % _refine_ls_structure_factor_coef F _refine_ls_R_factor_gt .043 _refine_ls_wR_factor_ref .049 _refine_ls_goodness_of_fit_ref 1.113 _refine_ls_number_reflns 6870 _refine_ls_number_parameters 318 _refine_ls_weighting_scheme calc _refine_ls_weighting_details ? _refine_ls_hydrogen_treatment refall _refine_ls_shift/su_max .012 _refine_diff_density_min -.875 _refine_diff_density_max 3.797 _refine_ls_extinction_method ? _refine_ls_extinction_coef ? _refine_ls_abs_structure_details ? _refine_ls_abs_structure_Flack ? # 3. Information for the "methods" section #----------------------------------------- _computing_data_collection 'Siemens SMART (Siemens, 1995)' _computing_cell_refinement 'Siemens SAINT (Siemens, 1995)' _computing_data_reduction 'xtal ADDREF SORTRF' _computing_structure_solution xtal _computing_structure_refinement 'xtal CRYLSQ' _computing_molecular_graphics xtal _computing_publication_material 'xtal BONDLA CIFIO' # 4. Supplementary data for validation and tables #------------------------------------------------ loop_ _atom_type_symbol _atom_type_description _atom_type_oxidation_number _atom_type_number_in_cell _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C ? 0 38 .002 .002 'Int Tables Vol IV Tables 2.2B and 2.3.1' H ? 0 28 0 0 'Int Tables Vol IV Tables 2.2B and 2.3.1' Ag ? 0 2 -1.085 1.101 'Int Tables Vol IV Tables 2.2B and 2.3.1' F ? 0 6 .014 .01 'Int Tables Vol IV Tables 2.2B and 2.3.1' N ? 0 4 .004 .003 'Int Tables Vol IV Tables 2.2B and 2.3.1' O ? 0 6 .008 .006 'Int Tables Vol IV Tables 2.2B and 2.3.1' S ? 0 2 .11 .124 'Int Tables Vol IV Tables 2.2B and 2.3.1' loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_calc_flag _atom_site_calc_attached_atom _atom_site_occupancy _atom_site_disorder_assembly _atom_site_disorder_group Ag .12548(3) .43516(2) .051863(18) .03050(8) Uani ? ? 1.00000 ? ? S -.20250(8) .05977(6) -.19230(5) .02406(18) Uani ? ? 1.00000 ? ? O1 -.1127(3) .2104(2) -.16631(18) .0324(6) Uani ? ? 1.00000 ? ? O2 -.3739(3) .0174(2) -.1649(2) .0462(9) Uani ? ? 1.00000 ? ? O3 -.0972(4) -.0008(3) -.1543(2) .0555(11) Uani ? ? 1.00000 ? ? C0 -.2409(5) -.0243(3) -.3575(3) .0394(11) Uani ? ? 1.00000 ? ? F1 -.3345(4) .0228(3) -.4096(2) .0790(13) Uani ? ? 1.00000 ? ? F2 -.0938(4) -.0021(3) -.3993(2) .0689(11) Uani ? ? 1.00000 ? ? F3 -.3311(3) -.1662(2) -.3964(2) .0568(9) Uani ? ? 1.00000 ? ? N11 .3042(2) .5348(2) -.04523(16) .0215(6) Uani ? ? 1.00000 ? ? C12 .3645(3) .6755(3) -.0106(2) .0263(8) Uani ? ? 1.00000 ? ? C13 .4910(3) .7535(3) -.0614(2) .0291(8) Uani ? ? 1.00000 ? ? C14 .5608(3) .6842(3) -.1497(2) .0276(8) Uani ? ? 1.00000 ? ? C14a .5019(3) .5329(2) -.18843(19) .0210(6) Uani ? ? 1.00000 ? ? C15 .5713(3) .4530(3) -.2781(2) .0287(8) Uani ? ? 1.00000 ? ? C16 .5122(4) .3085(3) -.3125(2) .0328(9) Uani ? ? 1.00000 ? ? C17 .3793(4) .2371(3) -.2610(2) .0311(9) Uani ? ? 1.00000 ? ? C18 .3094(3) .3104(3) -.1739(2) .0252(7) Uani ? ? 1.00000 ? ? C18a .3716(3) .4612(2) -.13503(19) .0197(6) Uani ? ? 1.00000 ? ? N21 -.0230(3) .3427(2) .16652(18) .0250(6) Uani ? ? 1.00000 ? ? C22 -.0732(3) .2035(3) .1376(2) .0298(8) Uani ? ? 1.00000 ? ? C23 -.1807(4) .1291(3) .1999(3) .0333(9) Uani ? ? 1.00000 ? ? C24 -.2381(3) .2007(3) .2958(2) .0304(8) Uani ? ? 1.00000 ? ? C24a -.1849(3) .3500(3) .3318(2) .0234(7) Uani ? ? 1.00000 ? ? C25 -.2372(4) .4319(3) .4316(2) .0308(9) Uani ? ? 1.00000 ? ? C26 -.1809(4) .5762(3) .4646(2) .0352(10) Uani ? ? 1.00000 ? ? C27 -.0707(4) .6441(3) .3994(2) .0328(9) Uani ? ? 1.00000 ? ? C28 -.0183(3) .5683(3) .3012(2) .0274(8) Uani ? ? 1.00000 ? ? C28a -.0746(3) .4189(2) .2655(2) .0211(6) Uani ? ? 1.00000 ? ? H12 .315(4) .727(4) .055(3) .033(8) Uiso ? ? 1.00000 ? ? H13 .528(5) .844(4) -.038(4) .049(11) Uiso ? ? 1.00000 ? ? H14 .639(4) .727(3) -.178(3) .026(8) Uiso ? ? 1.00000 ? ? H15 .667(4) .505(4) -.316(3) .033(8) Uiso ? ? 1.00000 ? ? H16 .551(5) .259(4) -.375(3) .042(10) Uiso ? ? 1.00000 ? ? H17 .336(4) .145(4) -.282(3) .030(8) Uiso ? ? 1.00000 ? ? H18 .223(4) .265(3) -.146(3) .024(7) Uiso ? ? 1.00000 ? ? H22 -.034(4) .153(3) .067(3) .028(8) Uiso ? ? 1.00000 ? ? H23 -.211(5) .035(4) .176(3) .045(10) Uiso ? ? 1.00000 ? ? H24 -.310(5) .155(4) .340(3) .042(10) Uiso ? ? 1.00000 ? ? H25 -.313(5) .388(4) .468(4) .053(11) Uiso ? ? 1.00000 ? ? H26 -.218(5) .632(4) .527(3) .037(9) Uiso ? ? 1.00000 ? ? H27 -.037(5) .734(4) .420(4) .053(12) Uiso ? ? 1.00000 ? ? H28 .055(5) .616(4) .261(3) .038(9) Uiso ? ? 1.00000 ? ? loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 Ag .02710(9) .04905(13) .02872(9) .02069(8) .01521(7) .02384(8) S .0269(3) .0219(2) .0262(2) .0125(2) .0096(2) .0094(2) O1 .0324(9) .0224(8) .0353(9) .0051(7) .0118(7) .0094(7) O2 .0369(11) .0295(10) .0593(14) .0062(8) .0270(10) .0091(10) O3 .0823(19) .0635(16) .0433(12) .0557(15) .0067(12) .0191(12) C0 .0560(18) .0318(13) .0295(12) .0201(13) .0093(12) .0086(11) F1 .131(2) .0698(16) .0399(11) .0588(17) -.0181(13) .0097(11) F2 .0917(18) .0611(14) .0531(13) .0309(13) .0501(13) .0184(11) F3 .0739(15) .0294(9) .0459(11) .0162(10) .0042(10) -.0029(8) N11 .0213(8) .0289(9) .0190(7) .0134(7) .0063(6) .0110(7) C12 .0285(11) .0297(11) .0239(10) .0176(9) .0040(8) .0082(9) C13 .0330(12) .0237(11) .0316(12) .0123(10) .0024(9) .0116(9) C14 .0302(11) .0274(11) .0262(10) .0087(9) .0043(9) .0154(9) C14a .0196(8) .0272(10) .0187(8) .0090(8) .0063(7) .0123(8) C15 .0274(11) .0394(13) .0220(10) .0151(10) .0106(8) .0131(9) C16 .0350(13) .0389(14) .0251(11) .0207(11) .0094(9) .0070(10) C17 .0372(13) .0261(12) .0301(12) .0151(10) .0043(10) .0089(9) C18 .0246(10) .0258(11) .0274(10) .0095(8) .0063(8) .0135(9) C18a .0176(8) .0254(10) .0201(8) .0102(7) .0056(7) .0118(8) N21 .0236(8) .0351(10) .0232(8) .0156(8) .0086(7) .0148(8) C22 .0305(11) .0359(13) .0281(11) .0192(10) .0089(9) .0120(10) C23 .0353(13) .0279(12) .0371(13) .0131(10) .0073(10) .0130(10) C24 .0277(11) .0308(12) .0338(12) .0083(9) .0086(9) .0176(10) C24a .0212(9) .0293(11) .0227(9) .0105(8) .0066(7) .0133(8) C25 .0329(12) .0413(14) .0238(10) .0182(11) .0123(9) .0153(10) C26 .0441(15) .0421(15) .0241(11) .0265(13) .0076(10) .0087(10) C27 .0418(14) .0277(12) .0297(12) .0173(11) .0017(10) .0095(10) C28 .0291(11) .0285(11) .0284(11) .0111(9) .0051(9) .0162(9) C28a .0189(8) .0285(10) .0202(9) .0110(8) .0055(7) .0131(8) # 5. Molecular Geometry #---------------------- loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag #<< enter YES for value to be published Ag O1 . . 2.8807(16) ? Ag N11 . . 2.142(2) ? Ag N21 . . 2.147(2) ? Ag Ag . '2 565' 3.3559(4) ? S O1 . . 1.443(2) ? S O2 . . 1.431(3) ? S O3 . . 1.430(4) ? S C0 . . 1.815(3) ? C0 F1 . . 1.327(6) ? C0 F2 . . 1.323(5) ? C0 F3 . . 1.340(3) ? N11 C12 . . 1.326(3) ? N11 C18a . . 1.379(3) ? C12 C13 . . 1.401(4) ? C12 H12 . . 1.00(4) ? C13 C14 . . 1.360(4) ? C13 H13 . . .85(4) ? C14 C14a . . 1.428(4) ? C14 H14 . . .82(3) ? C14a C15 . . 1.423(4) ? C14a C18a . . 1.410(3) ? C15 C16 . . 1.365(4) ? C15 H15 . . 1.02(4) ? C16 C17 . . 1.405(4) ? C16 H16 . . .91(4) ? C17 C18 . . 1.372(4) ? C17 H17 . . .87(4) ? C18 C18a . . 1.419(4) ? C18 H18 . . .87(3) ? N21 C22 . . 1.327(4) ? N21 C28a . . 1.378(3) ? C22 C23 . . 1.398(4) ? C22 H22 . . .98(3) ? C23 C24 . . 1.361(4) ? C23 H23 . . .90(4) ? C24 C24a . . 1.416(4) ? C24 H24 . . .94(4) ? C24a C25 . . 1.415(4) ? C24a C28a . . 1.418(4) ? C25 C26 . . 1.367(5) ? C25 H25 . . .87(5) ? C26 C27 . . 1.401(5) ? C26 H26 . . .93(4) ? C27 C28 . . 1.373(4) ? C27 H27 . . .85(5) ? C28 C28a . . 1.415(4) ? C28 H28 . . .92(4) ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_2 _geom_angle_site_symmetry_3 _geom_angle _geom_angle_publ_flag #<< enter YES for value to be published O1 Ag N11 . . . 94.10(6) ? O1 Ag N21 . . . 92.07(6) ? O1 Ag Ag . . '2 565' 71.88(5) ? N11 Ag N21 . . . 172.22(8) ? N11 Ag Ag . . '2 565' 82.93(7) ? N21 Ag Ag . . '2 565' 103.53(7) ? O1 S O2 . . . 114.88(14) ? O1 S O3 . . . 114.36(14) ? O1 S C0 . . . 103.72(14) ? O2 S O3 . . . 114.96(18) ? O2 S C0 . . . 103.76(15) ? O3 S C0 . . . 102.99(17) ? Ag O1 S . . . 128.59(13) ? S C0 F1 . . . 111.5(3) ? S C0 F2 . . . 112.1(2) ? S C0 F3 . . . 110.8(2) ? F1 C0 F2 . . . 108.2(3) ? F1 C0 F3 . . . 106.6(3) ? F2 C0 F3 . . . 107.2(3) ? Ag N11 C12 . . . 118.64(17) ? Ag N11 C18a . . . 122.88(17) ? C12 N11 C18a . . . 118.2(2) ? N11 C12 C13 . . . 123.7(2) ? N11 C12 H12 . . . 117(2) ? C13 C12 H12 . . . 120(2) ? C12 C13 C14 . . . 119.6(3) ? C12 C13 H13 . . . 123(3) ? C14 C13 H13 . . . 118(3) ? C13 C14 C14a . . . 118.7(2) ? C13 C14 H14 . . . 122(2) ? C14a C14 H14 . . . 119(2) ? C14 C14a C15 . . . 122.2(2) ? C14 C14a C18a . . . 118.6(2) ? C15 C14a C18a . . . 119.2(2) ? C14a C15 C16 . . . 120.5(3) ? C14a C15 H15 . . . 119(2) ? C16 C15 H15 . . . 120(2) ? C15 C16 C17 . . . 120.0(3) ? C15 C16 H16 . . . 119(3) ? C17 C16 H16 . . . 121(2) ? C16 C17 C18 . . . 121.3(3) ? C16 C17 H17 . . . 123(2) ? C18 C17 H17 . . . 116(2) ? C17 C18 C18a . . . 119.6(2) ? C17 C18 H18 . . . 121(2) ? C18a C18 H18 . . . 120(2) ? N11 C18a C14a . . . 121.2(2) ? N11 C18a C18 . . . 119.4(2) ? C14a C18a C18 . . . 119.4(2) ? Ag N21 C22 . . . 118.12(18) ? Ag N21 C28a . . . 123.50(19) ? C22 N21 C28a . . . 118.3(2) ? N21 C22 C23 . . . 123.4(3) ? N21 C22 H22 . . . 116(2) ? C23 C22 H22 . . . 120(2) ? C22 C23 C24 . . . 119.6(3) ? C22 C23 H23 . . . 120(3) ? C24 C23 H23 . . . 121(3) ? C23 C24 C24a . . . 119.1(3) ? C23 C24 H24 . . . 122(2) ? C24a C24 H24 . . . 119(2) ? C24 C24a C25 . . . 122.3(3) ? C24 C24a C28a . . . 118.4(2) ? C25 C24a C28a . . . 119.3(2) ? C24a C25 C26 . . . 120.5(3) ? C24a C25 H25 . . . 119(3) ? C26 C25 H25 . . . 120(3) ? C25 C26 C27 . . . 120.0(3) ? C25 C26 H26 . . . 122(2) ? C27 C26 H26 . . . 117(2) ? C26 C27 C28 . . . 121.3(3) ? C26 C27 H27 . . . 120(3) ? C28 C27 H27 . . . 119(3) ? C27 C28 C28a . . . 119.7(3) ? C27 C28 H28 . . . 119(2) ? C28a C28 H28 . . . 121(2) ? N21 C28a C24a . . . 121.1(2) ? N21 C28a C28 . . . 119.8(2) ? C24a C28a C28 . . . 119.1(2) ? 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_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion _geom_torsion_publ_flag #<< enter YES for value to be published ? ? ? ? ? ? ? ? ? ? loop_ _geom_hbond_atom_site_label_D _geom_hbond_atom_site_label_H _geom_hbond_atom_site_label_A _geom_hbond_site_symmetry_D _geom_hbond_site_symmetry_H _geom_hbond_site_symmetry_A _geom_hbond_distance_DH _geom_hbond_distance_HA _geom_hbond_distance_DA _geom_hbond_angle_DHA _geom_hbond_publ_flag #<< enter YES for value to be published ? ? ? ? ? ? ? ? ? ? ? #-------------------------------------------------------------------------- # Special items requested by author for inclusion in paper #-------------------------------------------------------------------------- loop_ _publ_manuscript_incl_extra_item _publ_manuscript_incl_extra_defn ? ? #-------------------------------------------------------------------------- # Items which are non-mandatory for Acta C submissions #-------------------------------------------------------------------------- loop_ _geom_contact_atom_site_label_1 _geom_contact_atom_site_label_2 _geom_contact_distance _geom_contact_site_symmetry_1 _geom_contact_site_symmetry_2 _geom_contact_publ_flag ? ? ? ? ? ? _atom_sites_solution_primary ? _atom_sites_solution_secondary ? _atom_sites_solution_hydrogens ? _geom_special_details ? _cell_special_details ; ? ; _exptl_special_details ; ? ; _diffrn_special_details ; ? ; _chemical_compound_source ? _chemical_name_systematic ? _chemical_name_common ? _chemical_formula_analytical ? _chemical_formula_structural ? _exptl_crystal_F_000 512 loop_ _diffrn_standard_refln_index_h _diffrn_standard_refln_index_k _diffrn_standard_refln_index_l ? ? ? loop_ _diffrn_attenuator_code _diffrn_attenuator_scale ? ? _reflns_limit_h_min 0 _reflns_limit_h_max 14 _reflns_limit_k_min -18 _reflns_limit_k_max 16 _reflns_limit_l_min -19 _reflns_limit_l_max 19 _reflns_number_observed ? _reflns_d_resolution_high .592 _reflns_d_resolution_low 10.937 _diffrn_reflns_av_sigmaI/netI .062 _diffrn_reflns_theta_min 1.86 _diffrn_reflns_reduction_process ? _diffrn_ambient_temperature 150 _diffrn_radiation_source 'sealed tube' _diffrn_radiation_monochromator graphite _diffrn_radiation_detector 'CCD area detector' _refine_ls_extinction_expression ? _refine_ls_matrix_type full _refine_ls_number_restraints 0 _refine_ls_number_constraints 0 _refine_ls_R_factor_all .061 _refine_ls_wR_factor_all .053 _refine_ls_goodness_of_fit_all 1.042 _refine_ls_shift/su_mean .00006 data_cmpnd05 _database_code_depnum_ccdc_archive 'CCDC 709091' #data_pcntf _chemical_formula_sum 'C10 H9 Ag1 F3 N3 O3 S1' _chemical_formula_moiety ? _chemical_formula_weight 416.13 _chemical_melting_point ? _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 7.7634(6) _cell_length_b 8.0585(6) _cell_length_c 12.0462(10) _cell_angle_alpha 90.534(2) _cell_angle_beta 95.521(2) _cell_angle_gamma 111.775(2) _cell_volume 695.78(9) _cell_formula_units_Z 2 _exptl_crystal_density_diffrn 1.986 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength .71073 _cell_measurement_reflns_used 5825 _cell_measurement_theta_min ? _cell_measurement_theta_max ? _cell_measurement_temperature 150 _exptl_absorpt_coefficient_mu 1.645 _exptl_crystal_description prism _exptl_crystal_size_max .35 _exptl_crystal_size_mid .15 _exptl_crystal_size_min .14 _exptl_crystal_size_rad ? _exptl_crystal_colour colourless _diffrn_measurement_device_type ; Bruker SMART CCD diffractometer ; _diffrn_measurement_method '\w scans' _diffrn_detector_area_resol_mean ? _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; SADABS; Sheldrick, 1996 ; _exptl_absorpt_correction_T_min .760 _exptl_absorpt_correction_T_max 1.00 _diffrn_reflns_number 13314 _reflns_number_total 6765 _reflns_Friedel_coverage 0 _reflns_number_gt 5566 _reflns_threshold_expression 'F > 4.00 sig(F )' _diffrn_reflns_theta_max 37.2 _diffrn_reflns_theta_full ? _diffrn_measured_fraction_theta_max ? _diffrn_measured_fraction_theta_full ? _diffrn_reflns_av_R_equivalents .021 _diffrn_reflns_limit_h_min -13 _diffrn_reflns_limit_h_max 12 _diffrn_reflns_limit_k_min -13 _diffrn_reflns_limit_k_max 13 _diffrn_reflns_limit_l_min 0 _diffrn_reflns_limit_l_max 20 _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? #<< do not append units _diffrn_standards_decay_% 0 #<< do not append % _refine_ls_structure_factor_coef F _refine_ls_R_factor_gt .033 _refine_ls_wR_factor_ref .037 _refine_ls_goodness_of_fit_ref 1.097 _refine_ls_number_reflns 5566 _refine_ls_number_parameters 190 _refine_ls_weighting_scheme calc _refine_ls_weighting_details ? _refine_ls_hydrogen_treatment noref _refine_ls_shift/su_max .006 _refine_diff_density_min -1.225 _refine_diff_density_max 1.891 _refine_ls_extinction_method ? _refine_ls_extinction_coef ? _refine_ls_abs_structure_details ? _refine_ls_abs_structure_Flack ? # 3. Information for the "methods" section #----------------------------------------- _computing_data_collection 'Siemens SMART (Siemens, 1995)' _computing_cell_refinement 'Siemens SAINT (Siemens, 1995)' _computing_data_reduction 'xtal ADDREF SORTRF' _computing_structure_solution xtal _computing_structure_refinement 'xtal CRYLSQ' _computing_molecular_graphics xtal _computing_publication_material 'xtal BONDLA CIFIO' # 4. Supplementary data for validation and tables #------------------------------------------------ loop_ _atom_type_symbol _atom_type_description _atom_type_oxidation_number _atom_type_number_in_cell _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C ? 0 20 .002 .002 'Int Tables Vol IV Tables 2.2B and 2.3.1' H ? 0 18 0 0 'Int Tables Vol IV Tables 2.2B and 2.3.1' Ag ? 0 2 -1.085 1.101 'Int Tables Vol IV Tables 2.2B and 2.3.1' F ? 0 6 .014 .01 'Int Tables Vol IV Tables 2.2B and 2.3.1' N ? 0 6 .004 .003 'Int Tables Vol IV Tables 2.2B and 2.3.1' O ? 0 6 .008 .006 'Int Tables Vol IV Tables 2.2B and 2.3.1' S ? 0 2 .11 .124 'Int Tables Vol IV Tables 2.2B and 2.3.1' loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_calc_flag _atom_site_calc_attached_atom _atom_site_occupancy _atom_site_disorder_assembly _atom_site_disorder_group Ag .16254(2) .426744(18) .219969(13) .02489(6) Uani ? ? 1.00000 ? ? S .59867(6) .75437(6) .28518(4) .01872(15) Uani ? ? 1.00000 ? ? O1 .4996(2) .56878(19) .30871(13) .0271(5) Uani ? ? 1.00000 ? ? O2 .6901(2) .7811(2) .18459(12) .0267(6) Uani ? ? 1.00000 ? ? O3 .4990(2) .8703(2) .30347(13) .0269(6) Uani ? ? 1.00000 ? ? C0 .7917(3) .8296(2) .39669(17) .0229(7) Uani ? ? 1.00000 ? ? F1 .8923(2) 1.00233(17) .38974(15) .0419(6) Uani ? ? 1.00000 ? ? F2 .9061(2) .7422(2) .38950(13) .0353(6) Uani ? ? 1.00000 ? ? F3 .7313(2) .8046(3) .49684(12) .0452(7) Uani ? ? 1.00000 ? ? N01 -.0234(3) .3969(2) .35073(16) .0280(7) Uani ? ? 1.00000 ? ? C01 -.1535(3) .3513(3) .39684(17) .0252(7) Uani ? ? 1.00000 ? ? C02 -.3217(3) .2918(3) .4532(2) .0355(9) Uani ? ? 1.00000 ? ? N1 .2184(2) .59987(19) .07097(13) .0178(5) Uani ? ? 1.00000 ? ? C2 .2020(2) .7606(2) .06424(15) .0176(6) Uani ? ? 1.00000 ? ? C21 .1209(3) .8136(2) .16138(16) .0213(6) Uani ? ? 1.00000 ? ? C22 .1531(3) 1.0045(3) .16857(18) .0257(7) Uani ? ? 1.00000 ? ? N22 .1771(3) 1.1524(3) .1750(2) .0385(9) Uani ? ? 1.00000 ? ? C3 .2534(3) .8665(2) -.02622(16) .0225(6) Uani ? ? 1.00000 ? ? C4 .3262(3) .8070(3) -.11244(17) .0262(7) Uani ? ? 1.00000 ? ? C5 .3429(3) .6415(3) -.10609(16) .0243(7) Uani ? ? 1.00000 ? ? C6 .2874(3) .5431(2) -.01364(16) .0208(6) Uani ? ? 1.00000 ? ? H02a -.39548 .35891 .42983 .05400 Uiso ? ? 1.00000 ? ? H02b -.28788 .31085 .53175 .05400 Uiso ? ? 1.00000 ? ? H02c -.39051 .16863 .43586 .05400 Uiso ? ? 1.00000 ? ? H21a .17593 .78453 .22853 .02700 Uiso ? ? 1.00000 ? ? H21b -.00984 .74757 .15375 .02700 Uiso ? ? 1.00000 ? ? H3 .23895 .97850 -.02930 .02800 Uiso ? ? 1.00000 ? ? H4 .36412 .87836 -.17448 .03300 Uiso ? ? 1.00000 ? ? H5 .39138 .59707 -.16396 .03000 Uiso ? ? 1.00000 ? ? H6 .29828 .42963 -.00970 .02600 Uiso ? ? 1.00000 ? ? loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 Ag .02865(8) .01773(6) .02873(8) .00756(5) .00959(5) .00260(5) S .01741(18) .01749(17) .02141(19) .00646(14) .00309(14) .00087(14) O1 .0240(6) .0196(6) .0323(7) .0025(5) .0011(6) .0032(5) O2 .0284(7) .0304(7) .0242(7) .0129(6) .0085(5) .0037(5) O3 .0238(6) .0293(7) .0322(7) .0150(6) .0037(5) -.0001(6) C0 .0209(8) .0204(7) .0270(9) .0075(6) .0018(6) .0008(6) F1 .0348(7) .0187(6) .0617(10) .0025(5) -.0139(7) -.0011(6) F2 .0312(7) .0374(7) .0434(8) .0220(6) -.0044(6) -.0015(6) F3 .0312(7) .0750(12) .0240(6) .0138(7) .0029(5) -.0025(7) N01 .0323(9) .0254(8) .0295(8) .0133(7) .0089(7) .0012(6) C01 .0303(9) .0219(8) .0253(9) .0113(7) .0050(7) .0015(6) C02 .0342(11) .0332(11) .0411(12) .0118(9) .0169(9) .0044(9) N1 .0174(6) .0154(6) .0217(7) .0073(5) .0025(5) -.0008(5) C2 .0156(7) .0147(6) .0223(7) .0057(5) .0006(6) -.0015(5) C21 .0210(8) .0169(7) .0281(8) .0090(6) .0052(6) -.0010(6) C22 .0230(8) .0218(8) .0342(10) .0099(7) .0059(7) -.0039(7) N22 .0398(11) .0229(8) .0565(13) .0141(8) .0146(9) -.0041(8) C3 .0253(8) .0169(7) .0256(8) .0088(6) .0009(7) .0018(6) C4 .0313(10) .0221(8) .0240(9) .0079(7) .0051(7) .0035(6) C5 .0268(9) .0244(8) .0218(8) .0096(7) .0043(7) -.0022(6) C6 .0216(8) .0185(7) .0238(8) .0092(6) .0024(6) -.0020(6) # 5. Molecular Geometry #---------------------- loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag #<< enter YES for value to be published Ag O1 . . 2.5528(14) ? Ag N01 . . 2.193(2) ? Ag N1 . . 2.2591(15) ? Ag N22 . '1 545' 2.317(2) ? S O1 . . 1.4509(14) ? S O2 . . 1.4408(16) ? S O3 . . 1.444(2) ? S C0 . . 1.8277(19) ? C0 F1 . . 1.328(2) ? C0 F2 . . 1.331(3) ? C0 F3 . . 1.326(3) ? N01 C01 . . 1.140(3) ? C01 C02 . . 1.452(3) ? C02 H02a . . .950 ? C02 H02b . . .952 ? C02 H02c . . .947 ? N1 C2 . . 1.351(3) ? N1 C6 . . 1.346(3) ? C2 C21 . . 1.510(3) ? C2 C3 . . 1.387(3) ? C21 C22 . . 1.464(3) ? C21 H21a . . .950 ? C21 H21b . . .9495 ? C22 N22 . . 1.137(3) ? C3 C4 . . 1.390(3) ? C3 H3 . . .950 ? C4 C5 . . 1.389(3) ? C4 H4 . . .949 ? C5 C6 . . 1.382(3) ? C5 H5 . . .950 ? C6 H6 . . .950 ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_2 _geom_angle_site_symmetry_3 _geom_angle _geom_angle_publ_flag #<< enter YES for value to be published O1 Ag N01 . . . 108.59(6) ? O1 Ag N1 . . . 93.11(5) ? O1 Ag N22 . . '1 545' 95.46(7) ? N01 Ag N1 . . . 132.42(7) ? N01 Ag N22 . . '1 545' 109.79(8) ? N1 Ag N22 . . '1 545' 109.57(7) ? O1 S O2 . . . 114.99(9) ? O1 S O3 . . . 114.38(9) ? O1 S C0 . . . 103.04(9) ? O2 S O3 . . . 115.45(10) ? O2 S C0 . . . 103.74(9) ? O3 S C0 . . . 102.85(9) ? Ag O1 S . . . 116.00(9) ? S C0 F1 . . . 110.40(15) ? S C0 F2 . . . 111.39(13) ? S C0 F3 . . . 111.68(13) ? F1 C0 F2 . . . 107.11(16) ? F1 C0 F3 . . . 108.44(18) ? F2 C0 F3 . . . 107.64(18) ? Ag N01 C01 . . . 161.50(15) ? N01 C01 C02 . . . 178.7(2) ? C01 C02 H02a . . . 109.3 ? C01 C02 H02b . . . 109.1 ? C01 C02 H02c . . . 110.0 ? H02a C02 H02b . . . 109.3 ? H02a C02 H02c . . . 109.7 ? H02b C02 H02c . . . 109.5 ? Ag N1 C2 . . . 125.21(13) ? Ag N1 C6 . . . 116.57(13) ? C2 N1 C6 . . . 118.01(16) ? N1 C2 C21 . . . 114.84(15) ? N1 C2 C3 . . . 122.09(18) ? C21 C2 C3 . . . 123.07(18) ? C2 C21 C22 . . . 113.43(16) ? C2 C21 H21a . . . 108.5 ? C2 C21 H21b . . . 108.54 ? C22 C21 H21a . . . 108.40 ? C22 C21 H21b . . . 108.4 ? H21a C21 H21b . . . 109.48 ? C21 C22 N22 . . . 179.3(3) ? C22 N22 Ag . . '1 565' 164.4(2) ? C2 C3 C4 . . . 119.3(2) ? C2 C3 H3 . . . 120.4 ? C4 C3 H3 . . . 120.3 ? C3 C4 C5 . . . 118.88(18) ? C3 C4 H4 . . . 120.6 ? C5 C4 H4 . . . 120.6 ? C4 C5 C6 . . . 118.5(2) ? C4 C5 H5 . . . 120.7 ? C6 C5 H5 . . . 120.8 ? N1 C6 C5 . . . 123.3(2) ? N1 C6 H6 . . . 118.40 ? C5 C6 H6 . . . 118.3 ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion _geom_torsion_publ_flag #<< enter YES for value to be published ? ? ? ? ? ? ? ? ? ? loop_ _geom_hbond_atom_site_label_D _geom_hbond_atom_site_label_H _geom_hbond_atom_site_label_A _geom_hbond_site_symmetry_D _geom_hbond_site_symmetry_H _geom_hbond_site_symmetry_A _geom_hbond_distance_DH _geom_hbond_distance_HA _geom_hbond_distance_DA _geom_hbond_angle_DHA _geom_hbond_publ_flag #<< enter YES for value to be published ? ? ? ? ? ? ? ? ? ? ? #-------------------------------------------------------------------------- # Special items requested by author for inclusion in paper #-------------------------------------------------------------------------- loop_ _publ_manuscript_incl_extra_item _publ_manuscript_incl_extra_defn ? ? #-------------------------------------------------------------------------- # Items which are non-mandatory for Acta C submissions #-------------------------------------------------------------------------- loop_ _geom_contact_atom_site_label_1 _geom_contact_atom_site_label_2 _geom_contact_distance _geom_contact_site_symmetry_1 _geom_contact_site_symmetry_2 _geom_contact_publ_flag ? ? ? ? ? ? _atom_sites_solution_primary ? _atom_sites_solution_secondary ? _atom_sites_solution_hydrogens ? _geom_special_details ? _cell_special_details ; ? ; _exptl_special_details ; ? ; _diffrn_special_details ; ? ; _chemical_compound_source ? _chemical_name_systematic ? _chemical_name_common ? _chemical_formula_analytical ? _chemical_formula_structural ? _exptl_crystal_F_000 408 loop_ _diffrn_standard_refln_index_h _diffrn_standard_refln_index_k _diffrn_standard_refln_index_l ? ? ? loop_ _diffrn_attenuator_code _diffrn_attenuator_scale ? ? _reflns_limit_h_min 0 _reflns_limit_h_max 13 _reflns_limit_k_min -13 _reflns_limit_k_max 12 _reflns_limit_l_min -20 _reflns_limit_l_max 20 _reflns_number_observed ? _reflns_d_resolution_high .588 _reflns_d_resolution_low 7.463 _diffrn_reflns_av_sigmaI/netI .048 _diffrn_reflns_theta_min 2.73 _diffrn_reflns_reduction_process ? _diffrn_ambient_temperature 150 _diffrn_radiation_source 'sealed tube' _diffrn_radiation_monochromator graphite _diffrn_radiation_detector 'CCD area detector' _refine_ls_extinction_expression ? _refine_ls_matrix_type full _refine_ls_number_restraints 0 _refine_ls_number_constraints 0 _refine_ls_R_factor_all .045 _refine_ls_wR_factor_all .039 _refine_ls_goodness_of_fit_all 1.058 _refine_ls_shift/su_mean .0003 data_cmpnd06 _database_code_depnum_ccdc_archive 'CCDC 709092' #data_tf4cn _chemical_formula_sum 'C26 H16 Ag2 F6 N8 O6 S2' _chemical_formula_moiety ? _chemical_formula_weight 930.32 _chemical_melting_point ? _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M P_1_21/c_1 _symmetry_space_group_name_Hall -p_2ybc loop_ _symmetry_equiv_pos_as_xyz +x,+y,+z -x,1/2+y,1/2-z -x,-y,-z +x,1/2-y,1/2+z _cell_length_a 8.3479(4) _cell_length_b 10.6879(5) _cell_length_c 17.8568(8) _cell_angle_alpha 90.00000 _cell_angle_beta 92.3690(10) _cell_angle_gamma 90.00000 _cell_volume 1591.85(13) _cell_formula_units_Z 2 _exptl_crystal_density_diffrn 1.941 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength .71073 _cell_measurement_reflns_used 8192 _cell_measurement_theta_min ? _cell_measurement_theta_max ? _cell_measurement_temperature 150 _exptl_absorpt_coefficient_mu 1.452 _exptl_crystal_description prism _exptl_crystal_size_max .35 _exptl_crystal_size_mid .25 _exptl_crystal_size_min .2 _exptl_crystal_size_rad ? _exptl_crystal_colour colourless _diffrn_measurement_device_type ; Bruker SMART CCD diffractometer ; _diffrn_measurement_method '\w scans' _diffrn_detector_area_resol_mean ? _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; SADABS; Sheldrick, 1996 ; _exptl_absorpt_correction_T_min .702 _exptl_absorpt_correction_T_max .802 _diffrn_reflns_number 30170 _reflns_number_total 7943 _reflns_Friedel_coverage 0 _reflns_number_gt 5651 _reflns_threshold_expression 'F > 4.00 sig(F )' _diffrn_reflns_theta_max 37.18 _diffrn_reflns_theta_full ? _diffrn_measured_fraction_theta_max ? _diffrn_measured_fraction_theta_full ? _diffrn_reflns_av_R_equivalents .027 _diffrn_reflns_limit_h_min -14 _diffrn_reflns_limit_h_max 14 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_k_max 18 _diffrn_reflns_limit_l_min 0 _diffrn_reflns_limit_l_max 30 _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? #<< do not append units _diffrn_standards_decay_% 0 #<< do not append % _refine_ls_structure_factor_coef F _refine_ls_R_factor_gt .03 _refine_ls_wR_factor_ref .035 _refine_ls_goodness_of_fit_ref 1.032 _refine_ls_number_reflns 5651 _refine_ls_number_parameters 258 _refine_ls_weighting_scheme calc _refine_ls_weighting_details ? _refine_ls_hydrogen_treatment refall _refine_ls_shift/su_max .001 _refine_diff_density_min -.649 _refine_diff_density_max .722 _refine_ls_extinction_method ? _refine_ls_extinction_coef ? _refine_ls_abs_structure_details ? _refine_ls_abs_structure_Flack ? # 3. Information for the "methods" section #----------------------------------------- _computing_data_collection 'Siemens SMART (Siemens, 1995)' _computing_cell_refinement 'Siemens SAINT (Siemens, 1995)' _computing_data_reduction 'xtal ADDREF SORTRF' _computing_structure_solution xtal _computing_structure_refinement 'xtal CRYLSQ' _computing_molecular_graphics xtal _computing_publication_material 'xtal BONDLA CIFIO' # 4. Supplementary data for validation and tables #------------------------------------------------ loop_ _atom_type_symbol _atom_type_description _atom_type_oxidation_number _atom_type_number_in_cell _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C ? 0 52 .002 .002 'Int Tables Vol IV Tables 2.2B and 2.3.1' H ? 0 32 0 0 'Int Tables Vol IV Tables 2.2B and 2.3.1' Ag ? 0 4 -1.085 1.101 'Int Tables Vol IV Tables 2.2B and 2.3.1' F ? 0 12 .014 .01 'Int Tables Vol IV Tables 2.2B and 2.3.1' N ? 0 16 .004 .003 'Int Tables Vol IV Tables 2.2B and 2.3.1' O ? 0 12 .008 .006 'Int Tables Vol IV Tables 2.2B and 2.3.1' S ? 0 4 .11 .124 'Int Tables Vol IV Tables 2.2B and 2.3.1' loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_calc_flag _atom_site_calc_attached_atom _atom_site_occupancy _atom_site_disorder_assembly _atom_site_disorder_group Ag .149067(17) .509319(13) .449672(8) .03021(7) Uani ? ? 1.00000 ? ? S .17885(5) .75946(4) .59234(2) .02289(16) Uani ? ? 1.00000 ? ? O1 .2700(2) .68994(16) .53973(8) .0423(8) Uani ? ? 1.00000 ? ? O2 .03779(16) .69581(15) .61547(9) .0384(7) Uani ? ? 1.00000 ? ? O3 .1602(2) .88921(14) .57529(10) .0519(9) Uani ? ? 1.00000 ? ? C0 .3090(2) .7575(2) .67701(10) .0317(8) Uani ? ? 1.00000 ? ? F1 .44790(16) .81219(16) .66714(9) .0592(9) Uani ? ? 1.00000 ? ? F2 .33998(16) .64027(14) .69887(7) .0478(7) Uani ? ? 1.00000 ? ? F3 .23840(18) .81246(17) .73339(8) .0591(9) Uani ? ? 1.00000 ? ? N11 .01276(17) .63896(14) .37743(8) .0248(6) Uani ? ? 1.00000 ? ? C12 .0157(2) .76319(17) .38724(10) .0278(8) Uani ? ? 1.00000 ? ? C13 -.0649(2) .84575(16) .33867(10) .0273(8) Uani ? ? 1.00000 ? ? C14 -.15078(19) .79573(15) .27739(9) .0220(7) Uani ? ? 1.00000 ? ? C141 -.2358(2) .87611(16) .22447(10) .0265(7) Uani ? ? 1.00000 ? ? N141 -.3028(2) .93910(16) .18178(10) .0347(8) Uani ? ? 1.00000 ? ? C15 -.1545(2) .66708(15) .26662(10) .0250(7) Uani ? ? 1.00000 ? ? C16 -.0718(2) .59220(16) .31811(10) .0259(7) Uani ? ? 1.00000 ? ? N21 .29591(17) .37016(14) .50919(8) .0257(6) Uani ? ? 1.00000 ? ? C22 .4029(2) .40290(16) .56396(9) .0255(7) Uani ? ? 1.00000 ? ? C23 .5023(2) .31691(16) .60065(9) .0258(7) Uani ? ? 1.00000 ? ? C24 .48908(19) .19189(15) .58011(9) .0230(7) Uani ? ? 1.00000 ? ? C241 .5949(2) .09987(17) .61405(10) .0295(8) Uani ? ? 1.00000 ? ? N241 .6828(2) .02639(17) .63814(11) .0411(9) Uani ? ? 1.00000 ? ? C25 .3762(2) .15646(17) .52475(10) .0282(8) Uani ? ? 1.00000 ? ? C26 .2839(2) .24859(17) .49008(10) .0294(8) Uani ? ? 1.00000 ? ? H12 .085(3) .799(2) .4303(14) .045(7) Uiso ? ? 1.00000 ? ? H13 -.063(3) .933(2) .3474(13) .037(6) Uiso ? ? 1.00000 ? ? H15 -.209(3) .630(3) .2238(15) .053(8) Uiso ? ? 1.00000 ? ? H16 -.074(3) .502(2) .3142(16) .039(7) Uiso ? ? 1.00000 ? ? H22 .405(3) .489(2) .5768(16) .035(7) Uiso ? ? 1.00000 ? ? H23 .578(3) .348(2) .6362(13) .034(6) Uiso ? ? 1.00000 ? ? H25 .360(3) .072(2) .5110(13) .033(6) Uiso ? ? 1.00000 ? ? H26 .202(3) .226(2) .4470(13) .043(7) Uiso ? ? 1.00000 ? ? loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 Ag .03087(7) .03205(7) .02749(7) .00773(5) -.00126(5) .00600(5) S .03006(19) .01828(16) .01995(16) -.00013(13) -.00347(13) -.00080(12) O1 .0540(9) .0469(8) .0263(7) .0056(7) .0041(6) -.0117(6) O2 .0260(6) .0478(8) .0405(8) -.0063(6) -.0089(5) .0049(6) O3 .0787(12) .0216(6) .0541(10) .0057(7) -.0139(9) .0060(6) C0 .0255(8) .0417(10) .0275(8) -.0051(7) -.0025(6) -.0075(7) F1 .0352(7) .0726(10) .0689(10) -.0255(7) -.0090(6) -.0004(8) F2 .0441(7) .0558(8) .0420(7) .0036(6) -.0153(6) .0142(6) F3 .0553(8) .0886(12) .0327(7) .0052(8) -.0045(6) -.0310(7) N11 .0256(7) .0271(6) .0218(6) .0011(5) .0017(5) .0018(5) C12 .0343(9) .0268(8) .0221(7) .0015(6) -.0018(6) -.0021(6) C13 .0360(9) .0215(7) .0242(7) .0009(6) -.0016(6) -.0031(6) C14 .0220(7) .0224(7) .0217(7) .0005(5) .0019(5) .0012(5) C141 .0258(8) .0250(7) .0287(8) -.0012(6) .0003(6) .0007(6) N141 .0320(8) .0316(8) .0401(9) .0008(6) -.0038(6) .0077(7) C15 .0243(7) .0235(7) .0268(7) -.0025(5) -.0025(6) -.0023(6) C16 .0257(7) .0211(7) .0306(8) -.0010(5) -.0002(6) -.0002(6) N21 .0255(7) .0288(7) .0227(6) .0040(5) -.0012(5) .0001(5) C22 .0299(8) .0245(7) .0222(7) .0008(6) .0003(6) -.0021(6) C23 .0287(8) .0270(7) .0214(7) -.0006(6) -.0038(6) -.0016(6) C24 .0232(7) .0244(7) .0214(7) .0008(5) -.0004(5) .0013(5) C241 .0332(9) .0271(8) .0277(8) -.0011(6) -.0064(6) .0011(6) N241 .0455(10) .0341(8) .0424(10) .0039(7) -.0130(8) .0049(7) C25 .0269(8) .0249(7) .0323(8) -.0000(6) -.0061(6) -.0036(6) C26 .0256(8) .0320(8) .0299(8) .0023(6) -.0079(6) -.0034(7) # 5. Molecular Geometry #---------------------- loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag #<< enter YES for value to be published Ag O1 . . 2.6829(16) ? Ag N11 . . 2.1811(14) ? Ag N21 . . 2.1764(14) ? Ag N141 . '2 545' 2.8231(18) ? Ag Ag . '3 566' 3.1360(2) ? Ag O2 . '3 566' 2.9056(15) ? S O1 . . 1.4398(16) ? S O2 . . 1.4353(15) ? S O3 . . 1.4269(15) ? S C0 . . 1.8252(18) ? C0 F1 . . 1.317(2) ? C0 F2 . . 1.334(2) ? C0 F3 . . 1.325(2) ? N11 C12 . . 1.339(2) ? N11 C16 . . 1.345(2) ? C12 C13 . . 1.391(2) ? C12 H12 . . 1.02(2) ? C13 C14 . . 1.390(2) ? C13 H13 . . .94(3) ? C14 C141 . . 1.442(2) ? C14 C15 . . 1.389(2) ? C141 N141 . . 1.145(2) ? C15 C16 . . 1.382(2) ? C15 H15 . . .96(3) ? C16 H16 . . .97(2) ? N21 C22 . . 1.343(2) ? N21 C26 . . 1.346(2) ? C22 C23 . . 1.385(2) ? C22 H22 . . .95(2) ? C23 C24 . . 1.389(2) ? C23 H23 . . .94(2) ? C24 C241 . . 1.439(2) ? C24 C25 . . 1.390(2) ? C241 N241 . . 1.146(3) ? C25 C26 . . 1.381(3) ? C25 H25 . . .94(2) ? C26 H26 . . 1.04(2) ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_2 _geom_angle_site_symmetry_3 _geom_angle _geom_angle_publ_flag #<< enter YES for value to be published O1 Ag N11 . . . 94.11(5) ? O1 Ag N21 . . . 90.49(5) ? O1 Ag N141 . . '2 545' 121.13(5) ? O1 Ag Ag . . '3 566' 89.43(3) ? O1 Ag O2 . . '3 566' 164.88(5) ? N11 Ag N21 . . . 172.97(5) ? N11 Ag N141 . . '2 545' 85.47(5) ? N11 Ag Ag . . '3 566' 88.42(4) ? N11 Ag O2 . . '3 566' 89.10(5) ? N21 Ag N141 . . '2 545' 87.60(5) ? N21 Ag Ag . . '3 566' 96.95(4) ? N21 Ag O2 . . '3 566' 87.83(5) ? N141 Ag Ag '2 545' . '3 566' 149.15(3) ? N141 Ag O2 '2 545' . '3 566' 73.83(5) ? Ag Ag O2 '3 566' . '3 566' 75.87(3) ? O1 S O2 . . . 113.91(9) ? O1 S O3 . . . 114.73(10) ? O1 S C0 . . . 102.81(9) ? O2 S O3 . . . 116.00(10) ? O2 S C0 . . . 102.92(9) ? O3 S C0 . . . 104.13(10) ? Ag O1 S . . . 124.50(9) ? S O2 Ag . . '3 566' 132.51(9) ? S C0 F1 . . . 112.42(14) ? S C0 F2 . . . 110.79(13) ? S C0 F3 . . . 110.85(13) ? F1 C0 F2 . . . 107.17(16) ? F1 C0 F3 . . . 109.05(17) ? F2 C0 F3 . . . 106.32(16) ? Ag N11 C12 . . . 123.09(11) ? Ag N11 C16 . . . 118.29(11) ? C12 N11 C16 . . . 118.54(15) ? N11 C12 C13 . . . 122.77(16) ? N11 C12 H12 . . . 118.6(15) ? C13 C12 H12 . . . 118.5(15) ? C12 C13 C14 . . . 117.86(16) ? C12 C13 H13 . . . 121.1(14) ? C14 C13 H13 . . . 121.0(14) ? C13 C14 C141 . . . 120.71(15) ? C13 C14 C15 . . . 119.84(15) ? C141 C14 C15 . . . 119.45(15) ? C14 C141 N141 . . . 179.2(2) ? C141 N141 Ag . . 2 118.90(14) ? C14 C15 C16 . . . 118.27(15) ? C14 C15 H15 . . . 121.8(16) ? C16 C15 H15 . . . 119.9(16) ? N11 C16 C15 . . . 122.71(16) ? N11 C16 H16 . . . 115.7(17) ? C15 C16 H16 . . . 121.6(17) ? Ag N21 C22 . . . 121.45(12) ? Ag N21 C26 . . . 120.08(11) ? C22 N21 C26 . . . 118.45(15) ? N21 C22 C23 . . . 122.62(16) ? N21 C22 H22 . . . 115.6(17) ? C23 C22 H22 . . . 121.8(16) ? C22 C23 C24 . . . 118.29(15) ? C22 C23 H23 . . . 117.6(14) ? C24 C23 H23 . . . 124.0(14) ? C23 C24 C241 . . . 120.37(15) ? C23 C24 C25 . . . 119.62(15) ? C241 C24 C25 . . . 119.98(15) ? C24 C241 N241 . . . 176.9(2) ? C24 C25 C26 . . . 118.30(16) ? C24 C25 H25 . . . 122.2(13) ? C26 C25 H25 . . . 119.5(13) ? N21 C26 C25 . . . 122.69(16) ? N21 C26 H26 . . . 117.2(15) ? C25 C26 H26 . . . 120.1(15) ? 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_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion _geom_torsion_publ_flag #<< enter YES for value to be published ? ? ? ? ? ? ? ? ? ? loop_ _geom_hbond_atom_site_label_D _geom_hbond_atom_site_label_H _geom_hbond_atom_site_label_A _geom_hbond_site_symmetry_D _geom_hbond_site_symmetry_H _geom_hbond_site_symmetry_A _geom_hbond_distance_DH _geom_hbond_distance_HA _geom_hbond_distance_DA _geom_hbond_angle_DHA _geom_hbond_publ_flag #<< enter YES for value to be published ? ? ? ? ? ? ? ? ? ? ? #-------------------------------------------------------------------------- # Special items requested by author for inclusion in paper #-------------------------------------------------------------------------- loop_ _publ_manuscript_incl_extra_item _publ_manuscript_incl_extra_defn ? ? #-------------------------------------------------------------------------- # Items which are non-mandatory for Acta C submissions #-------------------------------------------------------------------------- loop_ _geom_contact_atom_site_label_1 _geom_contact_atom_site_label_2 _geom_contact_distance _geom_contact_site_symmetry_1 _geom_contact_site_symmetry_2 _geom_contact_publ_flag ? ? ? ? ? ? _atom_sites_solution_primary ? _atom_sites_solution_secondary ? _atom_sites_solution_hydrogens ? _geom_special_details ? _cell_special_details ; ? ; _exptl_special_details ; ? ; _diffrn_special_details ; ? ; _chemical_compound_source ? _chemical_name_systematic ? _chemical_name_common ? _chemical_formula_analytical ? _chemical_formula_structural ? _exptl_crystal_F_000 912 loop_ _diffrn_standard_refln_index_h _diffrn_standard_refln_index_k _diffrn_standard_refln_index_l ? ? ? loop_ _diffrn_attenuator_code _diffrn_attenuator_scale ? ? _reflns_limit_h_min 0 _reflns_limit_h_max 14 _reflns_limit_k_min 0 _reflns_limit_k_max 18 _reflns_limit_l_min -30 _reflns_limit_l_max 30 _reflns_number_observed ? _reflns_d_resolution_high .588 _reflns_d_resolution_low 9.152 _diffrn_reflns_av_sigmaI/netI .073 _diffrn_reflns_theta_min 2.22 _diffrn_reflns_reduction_process ? _diffrn_ambient_temperature 150 _diffrn_radiation_source 'sealed tube' _diffrn_radiation_monochromator graphite _diffrn_radiation_detector 'CCD area detector' _refine_ls_extinction_expression ? _refine_ls_matrix_type full _refine_ls_number_restraints 0 _refine_ls_number_constraints 0 _refine_ls_R_factor_all .056 _refine_ls_wR_factor_all .04 _refine_ls_goodness_of_fit_all .975 _refine_ls_shift/su_mean .001 data_cmpnd07 _database_code_depnum_ccdc_archive 'CCDC 709093' #data_tfacpy _chemical_formula_sum 'C15 H14 Ag1 F3 N2 O5 S1' _chemical_formula_moiety ? _chemical_formula_weight 499.21 _chemical_melting_point ? _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 7.4388(7) _cell_length_b 8.2008(7) _cell_length_c 15.6770(14) _cell_angle_alpha 95.935(2) _cell_angle_beta 99.739(2) _cell_angle_gamma 107.850(2) _cell_volume 884.83(14) _cell_formula_units_Z 2 _exptl_crystal_density_diffrn 1.874 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength .71073 _cell_measurement_reflns_used 6462 _cell_measurement_theta_min ? _cell_measurement_theta_max ? _cell_measurement_temperature 150 _exptl_absorpt_coefficient_mu 1.318 _exptl_crystal_description prism _exptl_crystal_size_max .13 _exptl_crystal_size_mid .11 _exptl_crystal_size_min .07 _exptl_crystal_size_rad ? _exptl_crystal_colour colourless _diffrn_measurement_device_type ; Bruker SMART CCD diffractometer ; _diffrn_measurement_method '\w scans' _diffrn_detector_area_resol_mean ? _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; SADABS; Sheldrick, 1996 ; _exptl_absorpt_correction_T_min .025 _exptl_absorpt_correction_T_max .037 _diffrn_reflns_number 16976 _reflns_number_total 8625 _reflns_Friedel_coverage 0 _reflns_number_gt 6774 _reflns_threshold_expression 'F > 4.00 sig(F )' _diffrn_reflns_theta_max 37.41 _diffrn_reflns_theta_full ? _diffrn_measured_fraction_theta_max ? _diffrn_measured_fraction_theta_full ? _diffrn_reflns_av_R_equivalents .025 _diffrn_reflns_limit_h_min -12 _diffrn_reflns_limit_h_max 12 _diffrn_reflns_limit_k_min -13 _diffrn_reflns_limit_k_max 13 _diffrn_reflns_limit_l_min 0 _diffrn_reflns_limit_l_max 26 _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? #<< do not append units _diffrn_standards_decay_% 0 #<< do not append % _refine_ls_structure_factor_coef F _refine_ls_R_factor_gt .029 _refine_ls_wR_factor_ref .031 _refine_ls_goodness_of_fit_ref 1.01 _refine_ls_number_reflns 6774 _refine_ls_number_parameters 300 _refine_ls_weighting_scheme calc _refine_ls_weighting_details ? _refine_ls_hydrogen_treatment refall _refine_ls_shift/su_max .003 _refine_diff_density_min -.834 _refine_diff_density_max .961 _refine_ls_extinction_method ? _refine_ls_extinction_coef ? _refine_ls_abs_structure_details ? _refine_ls_abs_structure_Flack ? # 3. Information for the "methods" section #----------------------------------------- _computing_data_collection 'Siemens SMART (Siemens, 1995)' _computing_cell_refinement 'Siemens SAINT (Siemens, 1995)' _computing_data_reduction 'xtal ADDREF SORTRF' _computing_structure_solution xtal _computing_structure_refinement 'xtal CRYLSQ' _computing_molecular_graphics xtal _computing_publication_material 'xtal BONDLA CIFIO' # 4. Supplementary data for validation and tables #------------------------------------------------ loop_ _atom_type_symbol _atom_type_description _atom_type_oxidation_number _atom_type_number_in_cell _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C ? 0 30 .002 .002 'Int Tables Vol IV Tables 2.2B and 2.3.1' H ? 0 28 0 0 'Int Tables Vol IV Tables 2.2B and 2.3.1' Ag ? 0 2 -1.085 1.101 'Int Tables Vol IV Tables 2.2B and 2.3.1' F ? 0 6 .014 .01 'Int Tables Vol IV Tables 2.2B and 2.3.1' N ? 0 4 .004 .003 'Int Tables Vol IV Tables 2.2B and 2.3.1' O ? 0 10 .008 .006 'Int Tables Vol IV Tables 2.2B and 2.3.1' S ? 0 2 .11 .124 'Int Tables Vol IV Tables 2.2B and 2.3.1' loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_calc_flag _atom_site_calc_attached_atom _atom_site_occupancy _atom_site_disorder_assembly _atom_site_disorder_group Ag .341886(18) .409355(14) .192540(7) .02324(5) Uani ? ? 1.00000 ? ? S -.07244(5) .25265(4) .29169(2) .01843(11) Uani ? ? 1.00000 ? ? O1 .06822(19) .17987(16) .26589(10) .0341(5) Uani ? ? 1.00000 ? ? O2 -.20689(19) .27799(16) .22090(7) .0304(4) Uani ? ? 1.00000 ? ? O3 .00193(16) .39207(14) .36560(7) .0243(4) Uani ? ? 1.00000 ? ? C0 -.2258(2) .0767(2) .33608(11) .0245(5) Uani ? ? 1.00000 ? ? F1 -.30012(18) -.06902(13) .27733(8) .0434(5) Uani ? ? 1.00000 ? ? F2 -.12869(18) .04185(15) .40735(8) .0417(5) Uani ? ? 1.00000 ? ? F3 -.37560(15) .11697(14) .35868(8) .0360(4) Uani ? ? 1.00000 ? ? N11 .49038(17) .56793(15) .32297(8) .0179(4) Uani ? ? 1.00000 ? ? C12 .4115(2) .67005(16) .36563(9) .0163(4) Uani ? ? 1.00000 ? ? C121 .2443(2) .70466(18) .31058(10) .0199(5) Uani ? ? 1.00000 ? ? O121 .19460(17) .64738(15) .23247(7) .0264(4) Uani ? ? 1.00000 ? ? C122 .1464(3) .8153(3) .35311(13) .0320(7) Uani ? ? 1.00000 ? ? C13 .4848(2) .74320(19) .45340(10) .0216(5) Uani ? ? 1.00000 ? ? C14 .6457(2) .7124(2) .49870(10) .0254(5) Uani ? ? 1.00000 ? ? C15 .7289(2) .6112(2) .45431(11) .0250(5) Uani ? ? 1.00000 ? ? C16 .6466(2) .5411(2) .36654(11) .0231(5) Uani ? ? 1.00000 ? ? N21 .29655(18) .17524(16) .09632(8) .0195(4) Uani ? ? 1.00000 ? ? C22 .2624(2) .17356(18) .00898(9) .0180(4) Uani ? ? 1.00000 ? ? C221 .2638(2) .34358(19) -.02020(9) .0205(5) Uani ? ? 1.00000 ? ? O221 .2868(2) .47031(15) .03415(8) .0300(4) Uani ? ? 1.00000 ? ? C222 .2367(3) .3530(2) -.11619(11) .0282(6) Uani ? ? 1.00000 ? ? C23 .2265(2) .0235(2) -.05060(10) .0235(5) Uani ? ? 1.00000 ? ? C24 .2276(3) -.1286(2) -.01940(11) .0272(6) Uani ? ? 1.00000 ? ? C25 .2635(3) -.1269(2) .07014(11) .0270(6) Uani ? ? 1.00000 ? ? C26 .2977(2) .0281(2) .12558(10) .0245(5) Uani ? ? 1.00000 ? ? H122a .232(4) .922(4) .3744(18) .059(8) Uiso ? ? 1.00000 ? ? H122b .043(4) .817(3) .3137(16) .047(7) Uiso ? ? 1.00000 ? ? H122c .108(3) .771(3) .4051(16) .044(6) Uiso ? ? 1.00000 ? ? H13 .423(3) .806(3) .4814(14) .029(5) Uiso ? ? 1.00000 ? ? H14 .690(3) .756(3) .5571(15) .035(6) Uiso ? ? 1.00000 ? ? H15 .841(3) .590(3) .4827(14) .030(5) Uiso ? ? 1.00000 ? ? H16 .704(3) .477(3) .3339(13) .028(5) Uiso ? ? 1.00000 ? ? H222a .261(3) .472(3) -.1151(14) .036(6) Uiso ? ? 1.00000 ? ? H222b .112(4) .287(4) -.1448(18) .065(8) Uiso ? ? 1.00000 ? ? H222c .344(3) .325(3) -.1368(14) .032(5) Uiso ? ? 1.00000 ? ? H23 .202(3) .030(3) -.1068(14) .032(5) Uiso ? ? 1.00000 ? ? H24 .201(3) -.229(3) -.0596(14) .033(5) Uiso ? ? 1.00000 ? ? H25 .265(3) -.226(3) .0951(13) .030(5) Uiso ? ? 1.00000 ? ? H26 .326(3) .032(3) .1869(14) .030(5) Uiso ? ? 1.00000 ? ? loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 Ag .03135(6) .01955(5) .01683(5) .00714(4) .00570(4) -.00285(3) S .02253(16) .01516(14) .01831(15) .00562(12) .00734(12) .00285(11) O1 .0367(7) .0279(6) .0472(8) .0141(5) .0265(6) .0082(5) O2 .0401(7) .0292(6) .0185(5) .0099(5) .0002(5) .0040(4) O3 .0277(5) .0188(5) .0222(5) .0057(4) .0007(4) -.0008(4) C0 .0291(7) .0189(6) .0277(7) .0067(5) .0138(6) .0039(5) F1 .0565(7) .0170(4) .0493(7) -.0029(5) .0264(6) -.0051(4) F2 .0516(7) .0402(6) .0425(7) .0185(5) .0164(5) .0264(5) F3 .0332(5) .0338(5) .0467(6) .0104(4) .0251(5) .0071(5) N11 .0197(5) .0145(5) .0188(5) .0057(4) .0037(4) -.0001(4) C12 .0197(6) .0122(5) .0170(5) .0043(4) .0057(4) .0024(4) C121 .0215(6) .0156(6) .0240(6) .0066(5) .0068(5) .0048(5) O121 .0312(6) .0301(6) .0207(5) .0155(5) .0025(4) .0048(4) C122 .0326(9) .0321(9) .0373(9) .0201(7) .0085(7) .0016(7) C13 .0280(7) .0178(6) .0172(6) .0051(5) .0067(5) -.0001(5) C14 .0302(8) .0215(7) .0178(6) .0019(6) .0006(5) .0017(5) C15 .0219(7) .0240(7) .0262(7) .0057(6) -.0006(6) .0069(6) C16 .0227(7) .0212(6) .0261(7) .0096(5) .0037(5) .0028(5) N21 .0242(6) .0185(5) .0152(5) .0074(4) .0034(4) .0005(4) C22 .0187(6) .0188(6) .0151(5) .0056(5) .0027(4) .0003(4) C221 .0219(6) .0208(6) .0184(6) .0073(5) .0029(5) .0034(5) O221 .0475(7) .0207(5) .0238(5) .0151(5) .0067(5) .0018(4) C222 .0355(9) .0286(8) .0198(7) .0100(7) .0033(6) .0068(6) C23 .0312(8) .0214(6) .0153(6) .0070(6) .0045(5) -.0025(5) C24 .0369(9) .0193(6) .0245(7) .0083(6) .0093(6) -.0018(5) C25 .0376(9) .0197(7) .0269(7) .0121(6) .0094(6) .0048(6) C26 .0347(8) .0223(6) .0175(6) .0118(6) .0039(6) .0033(5) # 5. Molecular Geometry #---------------------- loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag #<< enter YES for value to be published Ag O1 . . 2.8106(14) ? Ag N11 . . 2.2131(11) ? Ag O121 . . 2.5870(14) ? Ag N21 . . 2.2152(12) ? Ag O221 . . 2.5732(13) ? S O1 . . 1.4460(17) ? S O2 . . 1.4403(13) ? S O3 . . 1.4413(11) ? S C0 . . 1.8263(16) ? C0 F1 . . 1.3330(17) ? C0 F2 . . 1.331(2) ? C0 F3 . . 1.346(2) ? N11 C12 . . 1.346(2) ? N11 C16 . . 1.336(2) ? C12 C121 . . 1.509(2) ? C12 C13 . . 1.3875(18) ? C121 O121 . . 1.2158(18) ? C121 C122 . . 1.497(3) ? C122 H122a . . .90(2) ? C122 H122b . . .91(3) ? C122 H122c . . .98(3) ? C13 C14 . . 1.391(2) ? C13 H13 . . .92(2) ? C14 C15 . . 1.378(3) ? C14 H14 . . .91(2) ? C15 C16 . . 1.391(2) ? C15 H15 . . .95(2) ? C16 H16 . . .94(2) ? N21 C22 . . 1.3475(18) ? N21 C26 . . 1.337(2) ? C22 C221 . . 1.509(2) ? C22 C23 . . 1.391(2) ? C221 O221 . . 1.2223(19) ? C221 C222 . . 1.497(2) ? C222 H222a . . .93(2) ? C222 H222b . . .93(2) ? C222 H222c . . .99(3) ? C23 C24 . . 1.388(2) ? C23 H23 . . .88(2) ? C24 C25 . . 1.382(2) ? C24 H24 . . .93(2) ? C25 C26 . . 1.391(2) ? C25 H25 . . .94(2) ? C26 H26 . . .94(2) ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_2 _geom_angle_site_symmetry_3 _geom_angle _geom_angle_publ_flag #<< enter YES for value to be published O1 Ag N11 . . . 91.51(4) ? O1 Ag O121 . . . 88.57(4) ? O1 Ag N21 . . . 83.98(4) ? O1 Ag O221 . . . 125.54(4) ? N11 Ag O121 . . . 67.95(4) ? N11 Ag N21 . . . 148.10(5) ? N11 Ag O221 . . . 135.36(4) ? O121 Ag N21 . . . 143.06(4) ? O121 Ag O221 . . . 87.11(4) ? N21 Ag O221 . . . 68.67(4) ? O1 S O2 . . . 115.70(8) ? O1 S O3 . . . 115.15(7) ? O1 S C0 . . . 102.66(8) ? O2 S O3 . . . 115.09(8) ? O2 S C0 . . . 102.69(7) ? O3 S C0 . . . 102.75(7) ? Ag O1 S . . . 113.05(7) ? S C0 F1 . . . 111.38(12) ? S C0 F2 . . . 111.81(10) ? S C0 F3 . . . 111.29(12) ? F1 C0 F2 . . . 107.81(14) ? F1 C0 F3 . . . 106.94(12) ? F2 C0 F3 . . . 107.38(15) ? Ag N11 C12 . . . 121.80(9) ? Ag N11 C16 . . . 118.94(11) ? C12 N11 C16 . . . 118.40(12) ? N11 C12 C121 . . . 115.40(11) ? N11 C12 C13 . . . 121.82(14) ? C121 C12 C13 . . . 122.74(15) ? C12 C121 O121 . . . 120.05(15) ? C12 C121 C122 . . . 118.91(13) ? O121 C121 C122 . . . 121.01(16) ? Ag O121 C121 . . . 110.97(11) ? C121 C122 H122a . . . 109(2) ? C121 C122 H122b . . . 109.1(18) ? C121 C122 H122c . . . 109.8(16) ? H122a C122 H122b . . . 113(2) ? H122a C122 H122c . . . 104(2) ? H122b C122 H122c . . . 112(2) ? C12 C13 C14 . . . 119.43(16) ? C12 C13 H13 . . . 119.6(12) ? C14 C13 H13 . . . 120.9(13) ? C13 C14 C15 . . . 118.63(14) ? C13 C14 H14 . . . 119.5(16) ? C15 C14 H14 . . . 121.8(16) ? C14 C15 C16 . . . 118.75(16) ? C14 C15 H15 . . . 121.1(13) ? C16 C15 H15 . . . 120.2(13) ? N11 C16 C15 . . . 122.95(17) ? N11 C16 H16 . . . 116.4(12) ? C15 C16 H16 . . . 120.6(12) ? Ag N21 C22 . . . 122.64(10) ? Ag N21 C26 . . . 118.96(10) ? C22 N21 C26 . . . 118.37(13) ? N21 C22 C221 . . . 116.03(12) ? N21 C22 C23 . . . 121.87(14) ? C221 C22 C23 . . . 122.10(13) ? C22 C221 O221 . . . 120.01(14) ? C22 C221 C222 . . . 118.76(13) ? O221 C221 C222 . . . 121.23(15) ? Ag O221 C221 . . . 112.59(11) ? C221 C222 H222a . . . 101.0(14) ? C221 C222 H222b . . . 110.1(19) ? C221 C222 H222c . . . 107.1(13) ? H222a C222 H222b . . . 113(2) ? H222a C222 H222c . . . 107(2) ? H222b C222 H222c . . . 117(2) ? C22 C23 C24 . . . 119.20(14) ? C22 C23 H23 . . . 117.4(15) ? C24 C23 H23 . . . 123.4(15) ? C23 C24 C25 . . . 119.04(15) ? C23 C24 H24 . . . 118.9(14) ? C25 C24 H24 . . . 122.0(14) ? C24 C25 C26 . . . 118.41(16) ? C24 C25 H25 . . . 122.8(12) ? C26 C25 H25 . . . 118.8(12) ? N21 C26 C25 . . . 123.11(15) ? N21 C26 H26 . . . 117.6(14) ? C25 C26 H26 . . . 119.3(14) ? 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_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion _geom_torsion_publ_flag #<< enter YES for value to be published ? ? ? ? ? ? ? ? ? ? loop_ _geom_hbond_atom_site_label_D _geom_hbond_atom_site_label_H _geom_hbond_atom_site_label_A _geom_hbond_site_symmetry_D _geom_hbond_site_symmetry_H _geom_hbond_site_symmetry_A _geom_hbond_distance_DH _geom_hbond_distance_HA _geom_hbond_distance_DA _geom_hbond_angle_DHA _geom_hbond_publ_flag #<< enter YES for value to be published ? ? ? ? ? ? ? ? ? ? ? #-------------------------------------------------------------------------- # Special items requested by author for inclusion in paper #-------------------------------------------------------------------------- loop_ _publ_manuscript_incl_extra_item _publ_manuscript_incl_extra_defn ? ? #-------------------------------------------------------------------------- # Items which are non-mandatory for Acta C submissions #-------------------------------------------------------------------------- loop_ _geom_contact_atom_site_label_1 _geom_contact_atom_site_label_2 _geom_contact_distance _geom_contact_site_symmetry_1 _geom_contact_site_symmetry_2 _geom_contact_publ_flag ? ? ? ? ? ? _atom_sites_solution_primary ? _atom_sites_solution_secondary ? _atom_sites_solution_hydrogens ? _geom_special_details ? _cell_special_details ; ? ; _exptl_special_details ; ? ; _diffrn_special_details ; ? ; _chemical_compound_source ? _chemical_name_systematic ? _chemical_name_common ? _chemical_formula_analytical ? _chemical_formula_structural ? _exptl_crystal_F_000 496 loop_ _diffrn_standard_refln_index_h _diffrn_standard_refln_index_k _diffrn_standard_refln_index_l ? ? ? loop_ _diffrn_attenuator_code _diffrn_attenuator_scale ? ? _reflns_limit_h_min 0 _reflns_limit_h_max 12 _reflns_limit_k_min -13 _reflns_limit_k_max 13 _reflns_limit_l_min -26 _reflns_limit_l_max 25 _reflns_number_observed ? _reflns_d_resolution_high .585 _reflns_d_resolution_low 7.687 _diffrn_reflns_av_sigmaI/netI .061 _diffrn_reflns_theta_min 2.65 _diffrn_reflns_reduction_process ? _diffrn_ambient_temperature 150 _diffrn_radiation_source 'sealed tube' _diffrn_radiation_monochromator graphite _diffrn_radiation_detector 'CCD area detector' _refine_ls_extinction_expression ? _refine_ls_matrix_type full _refine_ls_number_restraints 0 _refine_ls_number_constraints 0 _refine_ls_R_factor_all .046 _refine_ls_wR_factor_all .034 _refine_ls_goodness_of_fit_all .967 _refine_ls_shift/su_mean .002 data_cmpnd08 _database_code_depnum_ccdc_archive 'CCDC 709094' #data_tf26nm _chemical_formula_sum 'C13 H16 Ag1 F3 N4 O3 S1' _chemical_formula_moiety ? _chemical_formula_weight 473.22 _chemical_melting_point ? _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 7.8460(6) _cell_length_b 8.0594(6) _cell_length_c 14.6130(10) _cell_angle_alpha 90.209(2) _cell_angle_beta 99.894(2) _cell_angle_gamma 111.199(2) _cell_volume 846.52(11) _cell_formula_units_Z 2 _exptl_crystal_density_diffrn 1.857 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength .71073 _cell_measurement_reflns_used 8087 _cell_measurement_theta_min ? _cell_measurement_theta_max ? _cell_measurement_temperature 150 _exptl_absorpt_coefficient_mu 1.366 _exptl_crystal_description prism _exptl_crystal_size_max .4 _exptl_crystal_size_mid .27 _exptl_crystal_size_min .13 _exptl_crystal_size_rad ? _exptl_crystal_colour colourless _diffrn_measurement_device_type ; Bruker SMART CCD diffractometer ; _diffrn_measurement_method '\w scans' _diffrn_detector_area_resol_mean ? _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; SADABS; Sheldrick, 1996 ; _exptl_absorpt_correction_T_min .719 _exptl_absorpt_correction_T_max 1.00 _diffrn_reflns_number 16035 _reflns_number_total 8189 _reflns_Friedel_coverage 0 _reflns_number_gt 6971 _reflns_threshold_expression 'F > 4.00 sig(F )' _diffrn_reflns_theta_max 37.22 _diffrn_reflns_theta_full ? _diffrn_measured_fraction_theta_max ? _diffrn_measured_fraction_theta_full ? _diffrn_reflns_av_R_equivalents .020 _diffrn_reflns_limit_h_min -13 _diffrn_reflns_limit_h_max 12 _diffrn_reflns_limit_k_min -13 _diffrn_reflns_limit_k_max 13 _diffrn_reflns_limit_l_min 0 _diffrn_reflns_limit_l_max 24 _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? #<< do not append units _diffrn_standards_decay_% 0 #<< do not append % _refine_ls_structure_factor_coef F _refine_ls_R_factor_gt .032 _refine_ls_wR_factor_ref .037 _refine_ls_goodness_of_fit_ref 1.062 _refine_ls_number_reflns 6971 _refine_ls_number_parameters 290 _refine_ls_weighting_scheme calc _refine_ls_weighting_details ? _refine_ls_hydrogen_treatment refall _refine_ls_shift/su_max .002 _refine_diff_density_min -1.855 _refine_diff_density_max 1.157 _refine_ls_extinction_method ? _refine_ls_extinction_coef ? _refine_ls_abs_structure_details ? _refine_ls_abs_structure_Flack ? # 3. Information for the "methods" section #----------------------------------------- _computing_data_collection 'Siemens SMART (Siemens, 1995)' _computing_cell_refinement 'Siemens SAINT (Siemens, 1995)' _computing_data_reduction 'xtal ADDREF SORTRF' _computing_structure_solution xtal _computing_structure_refinement 'xtal CRYLSQ' _computing_molecular_graphics xtal _computing_publication_material 'xtal BONDLA CIFIO' # 4. Supplementary data for validation and tables #------------------------------------------------ loop_ _atom_type_symbol _atom_type_description _atom_type_oxidation_number _atom_type_number_in_cell _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C ? 0 26 .002 .002 'Int Tables Vol IV Tables 2.2B and 2.3.1' H ? 0 32 0 0 'Int Tables Vol IV Tables 2.2B and 2.3.1' Ag ? 0 2 -1.085 1.101 'Int Tables Vol IV Tables 2.2B and 2.3.1' F ? 0 6 .014 .01 'Int Tables Vol IV Tables 2.2B and 2.3.1' N ? 0 8 .004 .003 'Int Tables Vol IV Tables 2.2B and 2.3.1' O ? 0 6 .008 .006 'Int Tables Vol IV Tables 2.2B and 2.3.1' S ? 0 2 .11 .124 'Int Tables Vol IV Tables 2.2B and 2.3.1' loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_calc_flag _atom_site_calc_attached_atom _atom_site_occupancy _atom_site_disorder_assembly _atom_site_disorder_group Ag .436059(18) .451554(16) .180442(8) .02142(5) Uani ? ? 1.00000 ? ? S .06293(5) .09306(5) .25052(3) .01944(12) Uani ? ? 1.00000 ? ? O1 .1813(2) .0795(2) .18716(9) .0306(5) Uani ? ? 1.00000 ? ? O2 .1081(2) .26925(18) .29201(11) .0322(5) Uani ? ? 1.00000 ? ? O3 -.13266(18) -.00661(18) .21602(10) .0291(5) Uani ? ? 1.00000 ? ? C0 .1201(3) -.0311(2) .34825(12) .0254(6) Uani ? ? 1.00000 ? ? F1 .0114(2) -.0417(2) .40993(9) .0453(6) Uani ? ? 1.00000 ? ? F2 .0942(2) -.19669(18) .31964(9) .0457(6) Uani ? ? 1.00000 ? ? F3 .29452(18) .0471(2) .39185(9) .0407(5) Uani ? ? 1.00000 ? ? N11 .29968(18) .49198(17) .04719(9) .0184(4) Uani ? ? 1.00000 ? ? C12 .2204(2) .3603(2) -.02126(11) .0199(5) Uani ? ? 1.00000 ? ? N12 .2230(3) .1949(2) -.00295(11) .0294(6) Uani ? ? 1.00000 ? ? C13 .1413(3) .3908(2) -.11016(12) .0253(6) Uani ? ? 1.00000 ? ? C14 .1384(3) .5572(3) -.12701(13) .0281(6) Uani ? ? 1.00000 ? ? C15 .2185(3) .6932(2) -.05563(13) .0291(6) Uani ? ? 1.00000 ? ? C16 .2982(2) .6577(2) .02937(12) .0229(5) Uani ? ? 1.00000 ? ? C161 .3866(3) .7992(3) .10807(15) .0337(7) Uani ? ? 1.00000 ? ? N21 .58552(19) .43176(18) .31442(9) .0196(4) Uani ? ? 1.00000 ? ? C22 .6492(2) .2976(2) .33049(12) .0227(5) Uani ? ? 1.00000 ? ? N22 .6094(3) .1711(2) .26010(13) .0303(6) Uani ? ? 1.00000 ? ? C23 .7506(3) .2862(3) .41783(14) .0291(6) Uani ? ? 1.00000 ? ? C24 .7819(3) .4123(3) .48801(13) .0314(7) Uani ? ? 1.00000 ? ? C25 .7154(3) .5507(3) .47202(12) .0289(6) Uani ? ? 1.00000 ? ? C26 .6178(2) .5564(2) .38457(11) .0218(5) Uani ? ? 1.00000 ? ? C261 .5437(3) .7012(3) .36167(14) .0295(7) Uani ? ? 1.00000 ? ? H12a .218(4) .158(4) .054(2) .044(8) Uiso ? ? 1.00000 ? ? H12b .155(4) .115(4) -.047(2) .041(7) Uiso ? ? 1.00000 ? ? H13 .079(4) .298(4) -.153(2) .045(8) Uiso ? ? 1.00000 ? ? H14 .083(3) .577(3) -.1871(15) .021(6) Uiso ? ? 1.00000 ? ? H15 .217(4) .811(4) -.065(2) .041(7) Uiso ? ? 1.00000 ? ? H161a .321(4) .768(4) .156(2) .036(7) Uiso ? ? 1.00000 ? ? H161b .378(4) .910(4) .086(2) .053(9) Uiso ? ? 1.00000 ? ? H161c .508(4) .804(4) .135(2) .042(8) Uiso ? ? 1.00000 ? ? H22a .537(5) .170(4) .215(2) .055(9) Uiso ? ? 1.00000 ? ? H22b .667(4) .101(4) .262(2) .043(8) Uiso ? ? 1.00000 ? ? H23 .786(4) .197(4) .427(2) .047(8) Uiso ? ? 1.00000 ? ? H24 .849(4) .410(4) .544(2) .046(8) Uiso ? ? 1.00000 ? ? H25 .723(7) .621(7) .512(4) .122(19) Uiso ? ? 1.00000 ? ? H261a .414(4) .644(4) .340(2) .048(8) Uiso ? ? 1.00000 ? ? H261b .601(4) .771(4) .3147(19) .033(7) Uiso ? ? 1.00000 ? ? H261c .557(4) .771(4) .421(2) .042(8) Uiso ? ? 1.00000 ? ? loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 Ag .02367(6) .02279(6) .01732(5) .00999(4) -.00065(4) .00035(4) S .02001(16) .01987(15) .01828(15) .00858(13) .00037(12) .00110(12) O1 .0335(7) .0403(7) .0231(6) .0170(6) .0111(5) .0083(5) O2 .0362(7) .0223(6) .0359(7) .0124(5) -.0028(6) -.0040(5) O3 .0205(5) .0282(6) .0351(7) .0090(5) -.0041(5) -.0022(5) C0 .0284(8) .0273(7) .0187(6) .0094(6) .0014(5) .0031(5) F1 .0477(8) .0619(9) .0265(6) .0159(7) .0170(6) .0103(6) F2 .0767(10) .0298(6) .0308(6) .0273(7) -.0065(6) .0031(5) F3 .0298(6) .0528(8) .0311(6) .0115(6) -.0083(5) .0091(5) N11 .0186(5) .0197(5) .0167(5) .0074(4) .0018(4) .0004(4) C12 .0209(6) .0198(6) .0176(6) .0067(5) .0018(5) .0007(5) N12 .0452(9) .0200(6) .0206(6) .0117(6) .0005(6) .0000(5) C13 .0281(8) .0250(7) .0185(6) .0081(6) -.0027(5) -.0000(5) C14 .0302(8) .0298(8) .0221(7) .0115(7) -.0017(6) .0052(6) C15 .0344(9) .0241(7) .0286(8) .0139(7) -.0017(7) .0040(6) C16 .0248(7) .0214(6) .0228(7) .0108(6) .0001(5) .0000(5) C161 .0435(11) .0245(8) .0306(9) .0156(8) -.0060(8) -.0058(7) N21 .0182(5) .0209(5) .0182(5) .0062(5) .0012(4) .0021(4) C22 .0168(6) .0243(7) .0257(7) .0067(5) .0023(5) .0046(5) N22 .0293(8) .0298(7) .0341(8) .0164(6) -.0001(6) -.0020(6) C23 .0211(7) .0357(9) .0305(8) .0117(7) .0019(6) .0102(7) C24 .0204(7) .0458(11) .0223(7) .0070(7) .0001(6) .0088(7) C25 .0242(8) .0374(9) .0178(6) .0039(7) .0008(5) .0004(6) C26 .0199(6) .0233(7) .0186(6) .0035(5) .0037(5) .0008(5) C261 .0373(10) .0265(8) .0254(8) .0125(7) .0061(7) .0010(6) # 5. Molecular Geometry #---------------------- loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag #<< enter YES for value to be published Ag O1 . . 2.9547(14) ? Ag O2 . . 3.1877(16) ? Ag N11 . . 2.1410(13) ? Ag N12 . . 3.1898(15) ? Ag N21 . . 2.1407(13) ? Ag N22 . . 3.164(2) ? S O1 . . 1.4494(17) ? S O2 . . 1.4371(15) ? S O3 . . 1.4471(12) ? S C0 . . 1.832(2) ? C0 F1 . . 1.326(3) ? C0 F2 . . 1.330(2) ? C0 F3 . . 1.323(2) ? N11 C12 . . 1.3473(19) ? N11 N12 . . 2.329(2) ? N11 C16 . . 1.365(2) ? C12 N12 . . 1.367(3) ? C12 C13 . . 1.403(2) ? N12 H12a . . .89(3) ? N12 H12b . . .87(3) ? C13 C14 . . 1.371(3) ? C13 H13 . . .90(3) ? C14 C15 . . 1.397(3) ? C14 H14 . . .95(2) ? C15 C16 . . 1.372(3) ? C15 H15 . . .96(3) ? C16 C161 . . 1.500(3) ? C161 H161a . . .93(3) ? C161 H161b . . .97(4) ? C161 H161c . . .95(3) ? N21 C22 . . 1.351(3) ? N21 N22 . . 2.324(3) ? N21 C26 . . 1.358(2) ? C22 N22 . . 1.359(3) ? C22 C23 . . 1.405(3) ? N22 H22a . . .79(3) ? N22 H22b . . .84(4) ? C23 C24 . . 1.367(3) ? C23 H23 . . .86(4) ? C24 C25 . . 1.397(4) ? C24 H24 . . .90(3) ? C25 C26 . . 1.382(2) ? C25 H25 . . .79(6) ? C26 C261 . . 1.496(3) ? C261 H261a . . .95(3) ? C261 H261b . . .96(3) ? C261 H261c . . 1.00(3) ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_2 _geom_angle_site_symmetry_3 _geom_angle _geom_angle_publ_flag #<< enter YES for value to be published O1 Ag O2 . . . 46.55(4) ? O1 Ag N11 . . . 95.68(4) ? O1 Ag N12 . . . 57.58(4) ? O1 Ag N21 . . . 88.58(4) ? O1 Ag N22 . . . 61.89(4) ? O2 Ag N11 . . . 104.76(5) ? O2 Ag N12 . . . 93.15(4) ? O2 Ag N21 . . . 77.88(5) ? O2 Ag N22 . . . 87.20(5) ? N11 Ag N12 . . . 46.90(5) ? N11 Ag N21 . . . 175.72(5) ? N11 Ag N22 . . . 135.62(5) ? N12 Ag N21 . . . 136.84(5) ? N12 Ag N22 . . . 90.68(5) ? N21 Ag N22 . . . 47.27(5) ? O1 S O2 . . . 115.16(9) ? O1 S O3 . . . 113.27(8) ? O1 S C0 . . . 103.11(10) ? O2 S O3 . . . 115.78(10) ? O2 S C0 . . . 104.00(8) ? O3 S C0 . . . 103.33(8) ? Ag O1 S . . . 103.99(8) ? Ag O2 S . . . 94.22(8) ? S C0 F1 . . . 110.21(16) ? S C0 F2 . . . 111.12(12) ? S C0 F3 . . . 111.79(12) ? F1 C0 F2 . . . 107.62(16) ? F1 C0 F3 . . . 107.60(14) ? F2 C0 F3 . . . 108.3(2) ? Ag N11 C12 . . . 122.08(12) ? Ag N11 N12 . . . 90.95(7) ? Ag N11 C16 . . . 119.30(10) ? C12 N11 C16 . . . 118.58(14) ? N12 N11 C16 . . . 149.72(11) ? N11 C12 N12 . . . 118.21(14) ? N11 C12 C13 . . . 121.63(16) ? N12 C12 C13 . . . 120.13(15) ? Ag N12 C12 . . . 72.78(8) ? Ag N12 H12a . . . 56.9(17) ? Ag N12 H12b . . . 171.3(19) ? N11 N12 H12a . . . 93(2) ? N11 N12 H12b . . . 142(2) ? C12 N12 H12a . . . 120(2) ? C12 N12 H12b . . . 112(2) ? H12a N12 H12b . . . 115(3) ? C12 C13 C14 . . . 119.32(15) ? C12 C13 H13 . . . 119(2) ? C14 C13 H13 . . . 121(2) ? C13 C14 C15 . . . 119.00(17) ? C13 C14 H14 . . . 119.3(14) ? C15 C14 H14 . . . 121.7(14) ? C14 C15 C16 . . . 119.43(19) ? C14 C15 H15 . . . 121.2(16) ? C16 C15 H15 . . . 119.4(16) ? N11 C16 C15 . . . 122.00(15) ? N11 C16 C161 . . . 116.53(16) ? C15 C16 C161 . . . 121.47(18) ? C16 C161 H161a . . . 109.4(15) ? C16 C161 H161b . . . 108.4(17) ? C16 C161 H161c . . . 111.2(19) ? H161a C161 H161b . . . 108(3) ? H161a C161 H161c . . . 104(3) ? H161b C161 H161c . . . 116(2) ? Ag N21 C22 . . . 121.18(11) ? Ag N21 N22 . . . 90.16(7) ? Ag N21 C26 . . . 119.58(13) ? C22 N21 C26 . . . 119.24(14) ? N22 N21 C26 . . . 150.25(13) ? N21 C22 N22 . . . 118.09(16) ? N21 C22 C23 . . . 121.33(17) ? N22 C22 C23 . . . 120.6(2) ? Ag N22 C22 . . . 73.42(12) ? Ag N22 H22a . . . 46(3) ? Ag N22 H22b . . . 159(2) ? N21 N22 H22a . . . 88(3) ? N21 N22 H22b . . . 150.2(17) ? C22 N22 H22a . . . 119(3) ? C22 N22 H22b . . . 121.3(18) ? H22a N22 H22b . . . 120(4) ? C22 C23 C24 . . . 118.9(2) ? C22 C23 H23 . . . 119.2(19) ? C24 C23 H23 . . . 121.8(19) ? C23 C24 C25 . . . 120.05(18) ? C23 C24 H24 . . . 121(2) ? C25 C24 H24 . . . 119(2) ? C24 C25 C26 . . . 118.67(18) ? C24 C25 H25 . . . 122(4) ? C26 C25 H25 . . . 119(4) ? N21 C26 C25 . . . 121.8(2) ? N21 C26 C261 . . . 116.29(14) ? C25 C26 C261 . . . 121.90(17) ? C26 C261 H261a . . . 107(2) ? C26 C261 H261b . . . 111(2) ? C26 C261 H261c . . . 108(2) ? H261a C261 H261b . . . 110(2) ? H261a C261 H261c . . . 106(3) ? H261b C261 H261c . . . 114(2) ? 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_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion _geom_torsion_publ_flag #<< enter YES for value to be published ? ? ? ? ? ? ? ? ? ? loop_ _geom_hbond_atom_site_label_D _geom_hbond_atom_site_label_H _geom_hbond_atom_site_label_A _geom_hbond_site_symmetry_D _geom_hbond_site_symmetry_H _geom_hbond_site_symmetry_A _geom_hbond_distance_DH _geom_hbond_distance_HA _geom_hbond_distance_DA _geom_hbond_angle_DHA _geom_hbond_publ_flag #<< enter YES for value to be published ? ? ? ? ? ? ? ? ? ? ? #-------------------------------------------------------------------------- # Special items requested by author for inclusion in paper #-------------------------------------------------------------------------- loop_ _publ_manuscript_incl_extra_item _publ_manuscript_incl_extra_defn ? ? #-------------------------------------------------------------------------- # Items which are non-mandatory for Acta C submissions #-------------------------------------------------------------------------- loop_ _geom_contact_atom_site_label_1 _geom_contact_atom_site_label_2 _geom_contact_distance _geom_contact_site_symmetry_1 _geom_contact_site_symmetry_2 _geom_contact_publ_flag ? ? ? ? ? ? _atom_sites_solution_primary ? _atom_sites_solution_secondary ? _atom_sites_solution_hydrogens ? _geom_special_details ? _cell_special_details ; ? ; _exptl_special_details ; ? ; _diffrn_special_details ; ? ; _chemical_compound_source ? _chemical_name_systematic ? _chemical_name_common ? _chemical_formula_analytical ? _chemical_formula_structural ? _exptl_crystal_F_000 472 loop_ _diffrn_standard_refln_index_h _diffrn_standard_refln_index_k _diffrn_standard_refln_index_l ? ? ? loop_ _diffrn_attenuator_code _diffrn_attenuator_scale ? ? _reflns_limit_h_min 0 _reflns_limit_h_max 13 _reflns_limit_k_min -13 _reflns_limit_k_max 12 _reflns_limit_l_min -24 _reflns_limit_l_max 24 _reflns_number_observed ? _reflns_d_resolution_high .587 _reflns_d_resolution_low 7.484 _diffrn_reflns_av_sigmaI/netI .04 _diffrn_reflns_theta_min 2.72 _diffrn_reflns_reduction_process ? _diffrn_ambient_temperature 150 _diffrn_radiation_source 'sealed tube' _diffrn_radiation_monochromator graphite _diffrn_radiation_detector 'CCD area detector' _refine_ls_extinction_expression ? _refine_ls_matrix_type full _refine_ls_number_restraints 0 _refine_ls_number_constraints 0 _refine_ls_R_factor_all .042 _refine_ls_wR_factor_all .039 _refine_ls_goodness_of_fit_all 1.035 _refine_ls_shift/su_mean .00004 data_cmpnd09 _database_code_depnum_ccdc_archive 'CCDC 709095' #data_meotf _chemical_formula_sum 'C13 H14 Ag1 F3 N2 O5 S1' _chemical_formula_moiety ? _chemical_formula_weight 475.19 _chemical_melting_point ? _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 7.3580(10) _cell_length_b 10.734(2) _cell_length_c 11.897(2) _cell_angle_alpha 70.008(3) _cell_angle_beta 77.827(3) _cell_angle_gamma 73.357(3) _cell_volume 839.3(2) _cell_formula_units_Z 2 _exptl_crystal_density_diffrn 1.88 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength .71073 _cell_measurement_reflns_used 5995 _cell_measurement_theta_min ? _cell_measurement_theta_max ? _cell_measurement_temperature 150 _exptl_absorpt_coefficient_mu 1.384 _exptl_crystal_description blade _exptl_crystal_size_max .16 _exptl_crystal_size_mid .1 _exptl_crystal_size_min .06 _exptl_crystal_size_rad ? _exptl_crystal_colour colourless _diffrn_measurement_device_type ; Bruker SMART CCD diffractometer ; _diffrn_measurement_method '\w scans' _diffrn_detector_area_resol_mean ? _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; SADABS; Sheldrick, 1996 ; _exptl_absorpt_correction_T_min .778 _exptl_absorpt_correction_T_max 1.00 _diffrn_reflns_number 16465 _reflns_number_total 8276 _reflns_Friedel_coverage 0 _reflns_number_gt 6377 _reflns_threshold_expression 'F > 4.00 sig(F )' _diffrn_reflns_theta_max 37.52 _diffrn_reflns_theta_full ? _diffrn_measured_fraction_theta_max ? _diffrn_measured_fraction_theta_full ? _diffrn_reflns_av_R_equivalents .035 _diffrn_reflns_limit_h_min -11 _diffrn_reflns_limit_h_max 12 _diffrn_reflns_limit_k_min -16 _diffrn_reflns_limit_k_max 18 _diffrn_reflns_limit_l_min 0 _diffrn_reflns_limit_l_max 20 _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? #<< do not append units _diffrn_standards_decay_% 0 #<< do not append % _refine_ls_structure_factor_coef F _refine_ls_R_factor_gt .052 _refine_ls_wR_factor_ref .057 _refine_ls_goodness_of_fit_ref 1.047 _refine_ls_number_reflns 6377 _refine_ls_number_parameters 226 _refine_ls_weighting_scheme calc _refine_ls_weighting_details ? _refine_ls_hydrogen_treatment noref _refine_ls_shift/su_max .007 _refine_diff_density_min -2.343 _refine_diff_density_max 2.628 _refine_ls_extinction_method ? _refine_ls_extinction_coef ? _refine_ls_abs_structure_details ? _refine_ls_abs_structure_Flack ? # 3. Information for the "methods" section #----------------------------------------- _computing_data_collection 'Siemens SMART (Siemens, 1995)' _computing_cell_refinement 'Siemens SAINT (Siemens, 1995)' _computing_data_reduction 'xtal ADDREF SORTRF' _computing_structure_solution xtal _computing_structure_refinement 'xtal CRYLSQ' _computing_molecular_graphics xtal _computing_publication_material 'xtal BONDLA CIFIO' # 4. Supplementary data for validation and tables #------------------------------------------------ loop_ _atom_type_symbol _atom_type_description _atom_type_oxidation_number _atom_type_number_in_cell _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C ? 0 26 .002 .002 'Int Tables Vol IV Tables 2.2B and 2.3.1' H ? 0 28 0 0 'Int Tables Vol IV Tables 2.2B and 2.3.1' Ag ? 0 2 -1.085 1.101 'Int Tables Vol IV Tables 2.2B and 2.3.1' F ? 0 6 .014 .01 'Int Tables Vol IV Tables 2.2B and 2.3.1' N ? 0 4 .004 .003 'Int Tables Vol IV Tables 2.2B and 2.3.1' O ? 0 10 .008 .006 'Int Tables Vol IV Tables 2.2B and 2.3.1' S ? 0 2 .11 .124 'Int Tables Vol IV Tables 2.2B and 2.3.1' loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_calc_flag _atom_site_calc_attached_atom _atom_site_occupancy _atom_site_disorder_assembly _atom_site_disorder_group Ag .32203(4) .47664(3) .09975(2) .02622(17) Uani ? ? 1.00000 ? ? S .16537(11) .77328(8) .26154(7) .0255(5) Uani ? ? 1.00000 ? ? O1 .2451(4) .6479(3) .2319(2) .038(2) Uani ? ? 1.00000 ? ? O2 .0045(4) .8597(3) .2006(2) .036(2) Uani ? ? 1.00000 ? ? O3 .3028(4) .8415(3) .2691(3) .040(2) Uani ? ? 1.00000 ? ? C0 .0590(5) .7145(4) .4172(3) .035(3) Uani ? ? 1.00000 ? ? F1 -.0097(4) .8159(3) .4663(2) .054(3) Uani ? ? 1.00000 ? ? F2 .1873(4) .6209(3) .4853(2) .046(2) Uani ? ? 1.00000 ? ? F3 -.0841(4) .6574(4) .4258(3) .061(3) Uani ? ? 1.00000 ? ? N11 .1533(4) .6131(3) -.0395(2) .0233(18) Uani ? ? 1.00000 ? ? C12 .1533(4) .5718(3) -.1336(3) .025(2) Uani ? ? 1.00000 ? ? O12 .2685(3) .4474(2) -.1261(2) .0293(19) Uani ? ? 1.00000 ? ? C121 .2715(6) .3887(4) -.2182(4) .038(3) Uani ? ? 1.00000 ? ? C13 .0455(5) .6513(4) -.2270(3) .029(2) Uani ? ? 1.00000 ? ? C14 -.0621(5) .7786(4) -.2222(3) .034(3) Uani ? ? 1.00000 ? ? C15 -.0640(5) .8221(3) -.1245(3) .032(3) Uani ? ? 1.00000 ? ? C16 .0452(5) .7364(3) -.0357(3) .028(2) Uani ? ? 1.00000 ? ? N21 .4593(4) .3193(3) .2452(2) .0228(18) Uani ? ? 1.00000 ? ? C22 .5495(4) .1989(3) .2264(3) .024(2) Uani ? ? 1.00000 ? ? O22 .5382(3) .1992(2) .1148(2) .0285(18) Uani ? ? 1.00000 ? ? C221 .6118(5) .0732(4) .0856(4) .035(3) Uani ? ? 1.00000 ? ? C23 .6427(5) .0896(3) .3127(3) .029(2) Uani ? ? 1.00000 ? ? C24 .6392(5) .1071(4) .4232(3) .032(3) Uani ? ? 1.00000 ? ? C25 .5423(5) .2293(4) .4459(3) .031(3) Uani ? ? 1.00000 ? ? C26 .4552(4) .3329(3) .3544(3) .027(2) Uani ? ? 1.00000 ? ? H121a .34507 .29759 -.19834 .05600 Uiso ? ? 1.00000 ? ? H121b .32654 .44053 -.29316 .05600 Uiso ? ? 1.00000 ? ? H121c .14443 .38993 -.22492 .05600 Uiso ? ? 1.00000 ? ? H13 .04593 .61905 -.29250 .03700 Uiso ? ? 1.00000 ? ? H14 -.13496 .83641 -.28573 .04200 Uiso ? ? 1.00000 ? ? H15 -.13892 .90887 -.11950 .04100 Uiso ? ? 1.00000 ? ? H16 .04472 .76545 .03142 .03400 Uiso ? ? 1.00000 ? ? H221a .54472 .00740 .13806 .05300 Uiso ? ? 1.00000 ? ? H221b .74401 .04128 .09478 .05300 Uiso ? ? 1.00000 ? ? H221c .59575 .08793 .00454 .05300 Uiso ? ? 1.00000 ? ? H23 .70643 .00591 .29693 .03600 Uiso ? ? 1.00000 ? ? H24 .70373 .03490 .48401 .04000 Uiso ? ? 1.00000 ? ? H25 .53653 .24095 .52224 .03900 Uiso ? ? 1.00000 ? ? H26 .38973 .41707 .36873 .03400 Uiso ? ? 1.00000 ? ? loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 Ag .02562(10) .02636(10) .02722(11) -.00486(7) -.00667(7) -.00773(8) S .0274(3) .0232(3) .0272(3) -.0041(3) -.0053(3) -.0096(3) O1 .0459(15) .0317(12) .0370(13) .0028(11) -.0086(11) -.0188(11) O2 .0370(13) .0318(12) .0402(14) .0014(10) -.0157(11) -.0133(10) O3 .0383(14) .0395(14) .0477(16) -.0182(11) -.0080(12) -.0100(12) C0 .0365(17) .0425(19) .0301(15) -.0130(14) -.0007(13) -.0160(14) F1 .0627(17) .0577(16) .0427(14) .0017(13) -.0011(12) -.0321(13) F2 .0635(16) .0407(12) .0329(11) -.0109(11) -.0162(11) -.0047(9) F3 .0548(16) .086(2) .0500(16) -.0446(16) .0021(13) -.0134(15) N11 .0234(11) .0238(11) .0249(11) -.0091(9) -.0024(9) -.0076(9) C12 .0216(12) .0290(13) .0260(13) -.0096(10) -.0033(10) -.0084(11) O12 .0304(11) .0285(11) .0339(12) -.0080(9) -.0041(9) -.0146(9) C121 .0404(19) .042(2) .0412(19) -.0136(15) -.0010(15) -.0251(16) C13 .0268(14) .0368(16) .0269(14) -.0125(12) -.0047(11) -.0073(12) C14 .0267(14) .0365(17) .0338(16) -.0097(12) -.0098(12) -.0006(13) C15 .0251(14) .0254(14) .0431(18) -.0051(11) -.0044(13) -.0061(13) C16 .0269(13) .0251(13) .0324(15) -.0095(11) -.0014(11) -.0094(11) N21 .0207(10) .0217(10) .0269(11) -.0060(8) -.0038(8) -.0073(9) C22 .0200(11) .0244(12) .0292(13) -.0081(9) -.0032(10) -.0076(10) O22 .0289(11) .0281(10) .0335(11) -.0067(8) -.0078(9) -.0131(9) C221 .0367(17) .0340(17) .044(2) -.0091(13) -.0067(15) -.0209(15) C23 .0265(13) .0239(13) .0348(15) -.0057(10) -.0048(12) -.0070(11) C24 .0291(15) .0318(15) .0334(16) -.0072(12) -.0077(12) -.0041(12) C25 .0277(14) .0374(17) .0296(15) -.0095(12) -.0048(12) -.0090(13) C26 .0223(12) .0297(14) .0312(14) -.0091(10) -.0009(11) -.0118(11) # 5. Molecular Geometry #---------------------- loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag #<< enter YES for value to be published Ag O1 . . 2.679(3) ? Ag N11 . . 2.144(2) ? Ag N21 . . 2.151(2) ? S O1 . . 1.437(3) ? S O2 . . 1.435(3) ? S O3 . . 1.440(4) ? S C0 . . 1.820(4) ? C0 F1 . . 1.334(6) ? C0 F2 . . 1.334(4) ? C0 F3 . . 1.332(6) ? N11 C12 . . 1.337(5) ? N11 C16 . . 1.345(4) ? C12 O12 . . 1.346(4) ? C12 C13 . . 1.388(4) ? O12 C121 . . 1.432(6) ? C121 H121a . . .947 ? C121 H121b . . .952 ? C121 H121c . . .951 ? C13 C14 . . 1.383(5) ? C13 H13 . . .954 ? C14 C15 . . 1.389(5) ? C14 H14 . . .950 ? C15 C16 . . 1.370(5) ? C15 H15 . . .951 ? C16 H16 . . .950 ? N21 C22 . . 1.344(4) ? N21 C26 . . 1.349(5) ? C22 O22 . . 1.346(5) ? C22 C23 . . 1.383(4) ? O22 C221 . . 1.437(5) ? C221 H221a . . .949 ? C221 H221b . . .951 ? C221 H221c . . .950 ? C23 C24 . . 1.384(6) ? C23 H23 . . .948 ? C24 C25 . . 1.388(5) ? C24 H24 . . .948 ? C25 C26 . . 1.374(4) ? C25 H25 . . .949 ? C26 H26 . . .948 ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_2 _geom_angle_site_symmetry_3 _geom_angle _geom_angle_publ_flag #<< enter YES for value to be published O1 Ag N11 . . . 95.67(10) ? O1 Ag N21 . . . 88.42(10) ? N11 Ag N21 . . . 170.73(11) ? O1 S O2 . . . 114.5(2) ? O1 S O3 . . . 115.31(18) ? O1 S C0 . . . 102.26(17) ? O2 S O3 . . . 115.57(17) ? O2 S C0 . . . 103.13(16) ? O3 S C0 . . . 103.5(2) ? Ag O1 S . . . 156.94(17) ? S C0 F1 . . . 112.0(3) ? S C0 F2 . . . 111.1(2) ? S C0 F3 . . . 111.5(3) ? F1 C0 F2 . . . 107.2(4) ? F1 C0 F3 . . . 107.7(3) ? F2 C0 F3 . . . 107.1(3) ? Ag N11 C12 . . . 118.01(19) ? Ag N11 C16 . . . 123.4(3) ? C12 N11 C16 . . . 118.6(3) ? N11 C12 O12 . . . 112.3(3) ? N11 C12 C13 . . . 122.4(3) ? O12 C12 C13 . . . 125.3(4) ? C12 O12 C121 . . . 117.4(3) ? O12 C121 H121a . . . 109.6 ? O12 C121 H121b . . . 109.3 ? O12 C121 H121c . . . 109.5 ? H121a C121 H121b . . . 109.6 ? H121a C121 H121c . . . 109.6 ? H121b C121 H121c . . . 109.2 ? C12 C13 C14 . . . 118.0(4) ? C12 C13 H13 . . . 121.0 ? C14 C13 H13 . . . 121.1 ? C13 C14 C15 . . . 120.0(3) ? C13 C14 H14 . . . 120.0 ? C15 C14 H14 . . . 119.9 ? C14 C15 C16 . . . 118.1(3) ? C14 C15 H15 . . . 120.9 ? C16 C15 H15 . . . 121.0 ? N11 C16 C15 . . . 122.9(4) ? N11 C16 H16 . . . 118.6 ? C15 C16 H16 . . . 118.6 ? Ag N21 C22 . . . 117.4(2) ? Ag N21 C26 . . . 124.2(2) ? C22 N21 C26 . . . 118.4(2) ? N21 C22 O22 . . . 111.8(2) ? N21 C22 C23 . . . 123.0(3) ? O22 C22 C23 . . . 125.2(3) ? C22 O22 C221 . . . 118.1(2) ? O22 C221 H221a . . . 109.5 ? O22 C221 H221b . . . 109.4 ? O22 C221 H221c . . . 109.4 ? H221a C221 H221b . . . 109.5 ? H221a C221 H221c . . . 109.6 ? H221b C221 H221c . . . 109.4 ? C22 C23 C24 . . . 117.4(3) ? C22 C23 H23 . . . 121.4 ? C24 C23 H23 . . . 121.2 ? C23 C24 C25 . . . 120.6(3) ? C23 C24 H24 . . . 119.7 ? C25 C24 H24 . . . 119.7 ? C24 C25 C26 . . . 118.0(4) ? C24 C25 H25 . . . 120.9 ? C26 C25 H25 . . . 121.0 ? N21 C26 C25 . . . 122.6(3) ? N21 C26 H26 . . . 118.8 ? C25 C26 H26 . . . 118.7 ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion _geom_torsion_publ_flag #<< enter YES for value to be published ? ? ? ? ? ? ? ? ? ? loop_ _geom_hbond_atom_site_label_D _geom_hbond_atom_site_label_H _geom_hbond_atom_site_label_A _geom_hbond_site_symmetry_D _geom_hbond_site_symmetry_H _geom_hbond_site_symmetry_A _geom_hbond_distance_DH _geom_hbond_distance_HA _geom_hbond_distance_DA _geom_hbond_angle_DHA _geom_hbond_publ_flag #<< enter YES for value to be published ? ? ? ? ? ? ? ? ? ? ? #-------------------------------------------------------------------------- # Special items requested by author for inclusion in paper #-------------------------------------------------------------------------- loop_ _publ_manuscript_incl_extra_item _publ_manuscript_incl_extra_defn ? ? #-------------------------------------------------------------------------- # Items which are non-mandatory for Acta C submissions #-------------------------------------------------------------------------- loop_ _geom_contact_atom_site_label_1 _geom_contact_atom_site_label_2 _geom_contact_distance _geom_contact_site_symmetry_1 _geom_contact_site_symmetry_2 _geom_contact_publ_flag ? ? ? ? ? ? _atom_sites_solution_primary ? _atom_sites_solution_secondary ? _atom_sites_solution_hydrogens ? _geom_special_details ? _cell_special_details ; ? ; _exptl_special_details ; ? ; _diffrn_special_details ; ? ; _chemical_compound_source ? _chemical_name_systematic ? _chemical_name_common ? _chemical_formula_analytical ? _chemical_formula_structural ? _exptl_crystal_F_000 472 loop_ _diffrn_standard_refln_index_h _diffrn_standard_refln_index_k _diffrn_standard_refln_index_l ? ? ? loop_ _diffrn_attenuator_code _diffrn_attenuator_scale ? ? _reflns_limit_h_min 0 _reflns_limit_h_max 12 _reflns_limit_k_min -16 _reflns_limit_k_max 18 _reflns_limit_l_min -19 _reflns_limit_l_max 20 _reflns_number_observed ? _reflns_d_resolution_high .584 _reflns_d_resolution_low 11.067 _diffrn_reflns_av_sigmaI/netI .07 _diffrn_reflns_theta_min 1.84 _diffrn_reflns_reduction_process ? _diffrn_ambient_temperature 150 _diffrn_radiation_source 'sealed tube' _diffrn_radiation_monochromator graphite _diffrn_radiation_detector 'CCD area detector' _refine_ls_extinction_expression ? _refine_ls_matrix_type full _refine_ls_number_restraints 0 _refine_ls_number_constraints 0 _refine_ls_R_factor_all .074 _refine_ls_wR_factor_all .061 _refine_ls_goodness_of_fit_all .992 _refine_ls_shift/su_mean .0003 data_cmpnd10 _database_code_depnum_ccdc_archive 'CCDC 709096' #data_piptf _chemical_formula_sum 'C11 H22 Ag1 F3 N2 O3 S1' _chemical_formula_moiety ? _chemical_formula_weight 427.24 _chemical_melting_point ? _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M P_c_a_21 _symmetry_space_group_name_Hall p_2c_-2ac loop_ _symmetry_equiv_pos_as_xyz +x,+y,+z -x,-y,1/2+z 1/2-x,+y,1/2+z 1/2+x,-y,+z _cell_length_a 9.9728(6) _cell_length_b 17.7024(10) _cell_length_c 9.0229(5) _cell_angle_alpha 90.00000 _cell_angle_beta 90.00000 _cell_angle_gamma 90.00000 _cell_volume 1592.93(16) _cell_formula_units_Z 4 _exptl_crystal_density_diffrn 1.781 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength .71073 _cell_measurement_reflns_used 8192 _cell_measurement_theta_min ? _cell_measurement_theta_max ? _cell_measurement_temperature 150 _exptl_absorpt_coefficient_mu 1.437 _exptl_crystal_description prism _exptl_crystal_size_max .35 _exptl_crystal_size_mid .15 _exptl_crystal_size_min .14 _exptl_crystal_size_rad ? _exptl_crystal_colour colourless _diffrn_measurement_device_type ; Bruker SMART CCD diffractometer ; _diffrn_measurement_method '\w scans' _diffrn_detector_area_resol_mean ? _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; SADABS; Sheldrick, 1996 ; _exptl_absorpt_correction_T_min .865 _exptl_absorpt_correction_T_max 1.00 _diffrn_reflns_number 30694 _reflns_number_total 4281 _reflns_Friedel_coverage .912 _reflns_number_gt 3301 _reflns_threshold_expression 'F > 4.00 sig(F )' _diffrn_reflns_theta_max 37.34 _diffrn_reflns_theta_full ? _diffrn_measured_fraction_theta_max ? _diffrn_measured_fraction_theta_full ? _diffrn_reflns_av_R_equivalents .026 _diffrn_reflns_limit_h_min 0 _diffrn_reflns_limit_h_max 16 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_k_max 30 _diffrn_reflns_limit_l_min -15 _diffrn_reflns_limit_l_max 15 _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? #<< do not append units _diffrn_standards_decay_% 0 #<< do not append % _refine_ls_structure_factor_coef F _refine_ls_R_factor_gt .028 _refine_ls_wR_factor_ref .029 _refine_ls_goodness_of_fit_ref 1.026 _refine_ls_number_reflns 3250.5 _refine_ls_number_parameters 278 _refine_ls_weighting_scheme calc _refine_ls_weighting_details ? _refine_ls_hydrogen_treatment refall _refine_ls_shift/su_max .001 _refine_diff_density_min -.99 _refine_diff_density_max 1.614 _refine_ls_extinction_method ? _refine_ls_extinction_coef ? _refine_ls_abs_structure_details 'Flack xabs refined' _refine_ls_abs_structure_Flack .48(2) # 3. Information for the "methods" section #----------------------------------------- _computing_data_collection 'Siemens SMART (Siemens, 1995)' _computing_cell_refinement 'Siemens SAINT (Siemens, 1995)' _computing_data_reduction 'xtal ADDREF SORTRF' _computing_structure_solution xtal _computing_structure_refinement 'xtal CRYLSQ' _computing_molecular_graphics xtal _computing_publication_material 'xtal BONDLA CIFIO' # 4. Supplementary data for validation and tables #------------------------------------------------ loop_ _atom_type_symbol _atom_type_description _atom_type_oxidation_number _atom_type_number_in_cell _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C ? 0 44 .002 .002 'Int Tables Vol IV Tables 2.2B and 2.3.1' H ? 0 88 0 0 'Int Tables Vol IV Tables 2.2B and 2.3.1' Ag ? 0 4 -1.085 1.101 'Int Tables Vol IV Tables 2.2B and 2.3.1' F ? 0 12 .014 .01 'Int Tables Vol IV Tables 2.2B and 2.3.1' N ? 0 8 .004 .003 'Int Tables Vol IV Tables 2.2B and 2.3.1' O ? 0 12 .008 .006 'Int Tables Vol IV Tables 2.2B and 2.3.1' S ? 0 4 .11 .124 'Int Tables Vol IV Tables 2.2B and 2.3.1' loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_calc_flag _atom_site_calc_attached_atom _atom_site_occupancy _atom_site_disorder_assembly _atom_site_disorder_group Ag .39914(3) .761391(13) .00000 .02375(10) Uani ? ? 1.00000 ? ? S .43865(9) .77606(5) .41141(10) .0208(3) Uani ? ? 1.00000 ? ? O1 .3696(3) .74020(17) .2889(3) .0289(12) Uani ? ? 1.00000 ? ? O2 .3806(3) .7606(2) .5538(3) .0297(14) Uani ? ? 1.00000 ? ? O3 .4780(3) .85334(16) .3853(3) .0314(14) Uani ? ? 1.00000 ? ? C0 .5976(3) .7248(2) .4156(4) .0257(15) Uani ? ? 1.00000 ? ? F1 .6771(3) .75022(16) .5242(3) .0376(14) Uani ? ? 1.00000 ? ? F2 .5761(3) .65127(16) .4389(4) .0403(15) Uani ? ? 1.00000 ? ? F3 .6637(3) .73206(16) .2889(3) .0392(14) Uani ? ? 1.00000 ? ? N11 .3815(3) .65805(18) -.1304(4) .0270(15) Uani ? ? 1.00000 ? ? C12 .3090(4) .5962(2) -.0573(6) .035(2) Uani ? ? 1.00000 ? ? C13 .3894(4) .5660(2) .0729(5) .033(2) Uani ? ? 1.00000 ? ? C14 .5279(4) .5409(2) .0219(6) .037(2) Uani ? ? 1.00000 ? ? C15 .5978(4) .6031(3) -.0644(6) .035(2) Uani ? ? 1.00000 ? ? C16 .5109(5) .6313(2) -.1891(5) .036(2) Uani ? ? 1.00000 ? ? N21 .4451(3) .87941(18) .0514(3) .0224(13) Uani ? ? 1.00000 ? ? C22 .5870(4) .8979(2) .0218(5) .0270(18) Uani ? ? 1.00000 ? ? C23 .6174(5) .8866(2) -.1420(5) .033(2) Uani ? ? 1.00000 ? ? C24 .5242(5) .9343(2) -.2377(6) .0365(19) Uani ? ? 1.00000 ? ? C25 .3783(5) .9209(2) -.1978(4) .0307(18) Uani ? ? 1.00000 ? ? C26 .3548(4) .9307(2) -.0320(4) .0254(16) Uani ? ? 1.00000 ? ? H11 .334(7) .675(4) -.194(7) .06(2) Uiso ? ? 1.00000 ? ? H12a .295(5) .554(3) -.129(5) .027(12) Uiso ? ? 1.00000 ? ? H12e .222(5) .613(2) -.027(6) .031(14) Uiso ? ? 1.00000 ? ? H13a .402(5) .612(4) .143(7) .041(17) Uiso ? ? 1.00000 ? ? H13e .339(6) .524(4) .123(7) .049(17) Uiso ? ? 1.00000 ? ? H14a .526(6) .498(4) -.040(6) .044(16) Uiso ? ? 1.00000 ? ? H14e .583(6) .524(4) .106(8) .06(2) Uiso ? ? 1.00000 ? ? H15a .614(5) .645(3) -.021(9) .037(15) Uiso ? ? 1.00000 ? ? H15e .688(7) .586(4) -.103(7) .057(18) Uiso ? ? 1.00000 ? ? H16a .493(5) .588(3) -.255(10) .048(14) Uiso ? ? 1.00000 ? ? H16e .560(5) .674(3) -.240(9) .044(13) Uiso ? ? 1.00000 ? ? H21 .430(5) .889(3) .143(7) .035(14) Uiso ? ? 1.00000 ? ? H22a .610(5) .950(3) .047(6) .038(16) Uiso ? ? 1.00000 ? ? H22e .644(5) .867(3) .086(6) .030(13) Uiso ? ? 1.00000 ? ? H23a .609(4) .834(3) -.166(6) .027(13) Uiso ? ? 1.00000 ? ? H23e .708(5) .897(3) -.159(6) .036(14) Uiso ? ? 1.00000 ? ? H24a .549(4) .986(3) -.228(7) .031(13) Uiso ? ? 1.00000 ? ? H24e .544(7) .922(4) -.343(8) .057(19) Uiso ? ? 1.00000 ? ? H25a .355(4) .870(2) -.233(7) .023(10) Uiso ? ? 1.00000 ? ? H25e .315(4) .958(2) -.249(9) .032(10) Uiso ? ? 1.00000 ? ? H26a .376(4) .984(2) -.009(7) .025(11) Uiso ? ? 1.00000 ? ? H26e .258(7) .918(2) -.001(10) .033(9) Uiso ? ? 1.00000 ? ? loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 Ag .02768(10) .01668(8) .02688(11) -.00114(8) -.00081(15) .00096(15) S .0199(3) .0273(4) .0151(3) .0010(3) .0006(3) .0011(3) O1 .0265(12) .0412(15) .0188(11) -.0085(11) -.0040(8) .0012(9) O2 .0270(14) .0436(18) .0184(11) .0018(12) .0045(10) .0013(11) O3 .0429(16) .0260(13) .0253(13) .0002(12) -.0016(11) .0013(10) C0 .0215(14) .0312(17) .0244(14) .0004(12) .0031(14) .0036(12) F1 .0254(10) .0519(14) .0355(19) .0012(9) -.0121(10) .0020(11) F2 .0398(14) .0270(12) .0542(18) .0061(10) .0074(12) .0069(11) F3 .0297(12) .0562(17) .0317(13) .0030(11) .0147(9) .0020(10) N11 .0327(17) .0203(13) .0279(14) .0005(11) -.0101(12) .0005(11) C12 .0256(18) .0200(16) .058(3) -.0043(14) -.0043(17) .0015(15) C13 .036(2) .0237(17) .039(2) -.0025(15) .0082(17) .0093(15) C14 .0304(17) .0268(17) .055(4) .0044(14) -.0020(19) .015(2) C15 .0242(17) .0244(17) .058(3) -.0004(14) .0078(18) .0058(17) C16 .054(3) .0249(17) .0284(17) .0005(18) .0119(18) -.0028(14) N21 .0299(15) .0224(13) .0150(10) -.0011(11) .0009(10) -.0001(10) C22 .0267(16) .0234(14) .031(2) -.0035(11) -.0028(14) -.0034(13) C23 .034(2) .0278(19) .036(2) -.0047(15) .0109(16) -.0021(15) C24 .057(2) .0299(16) .0227(17) -.0083(16) .011(2) .0052(17) C25 .046(2) .0259(17) .0201(14) -.0006(15) -.0070(14) .0023(12) C26 .0314(17) .0206(15) .0242(17) .0020(13) -.0015(12) -.0030(10) # 5. Molecular Geometry #---------------------- loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag #<< enter YES for value to be published Ag O1 . . 2.650(3) ? Ag N11 . . 2.182(3) ? Ag N21 . . 2.189(3) ? Ag O2 . '3 554' 2.832(3) ? S O1 . . 1.449(3) ? S O2 . . 1.436(3) ? S O3 . . 1.443(3) ? S C0 . . 1.827(4) ? C0 F1 . . 1.339(4) ? C0 F2 . . 1.336(5) ? C0 F3 . . 1.326(4) ? N11 C12 . . 1.468(5) ? N11 C16 . . 1.473(6) ? N11 H11 . . .80(7) ? C12 C13 . . 1.520(7) ? C12 H12a . . 1.00(5) ? C12 H12e . . .96(5) ? C13 C14 . . 1.523(6) ? C13 H13a . . 1.03(7) ? C13 H13e . . 1.01(6) ? C14 C15 . . 1.519(7) ? C14 H14a . . .94(7) ? C14 H14e . . .98(7) ? C15 C16 . . 1.505(7) ? C15 H15a . . .86(6) ? C15 H15e . . 1.02(7) ? C16 H16a . . .98(7) ? C16 H16e . . 1.00(6) ? N21 C22 . . 1.476(5) ? N21 C26 . . 1.484(5) ? N21 H21 . . .86(6) ? C22 C23 . . 1.523(6) ? C22 H22a . . .98(6) ? C22 H22e . . .98(5) ? C23 C24 . . 1.524(7) ? C23 H23a . . .96(5) ? C23 H23e . . .93(5) ? C24 C25 . . 1.517(7) ? C24 H24a . . .95(5) ? C24 H24e . . .99(7) ? C25 C26 . . 1.524(5) ? C25 H25a . . .98(4) ? C25 H25e . . 1.02(5) ? C26 H26a . . .99(4) ? C26 H26e . . 1.03(7) ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_2 _geom_angle_site_symmetry_3 _geom_angle _geom_angle_publ_flag #<< enter YES for value to be published O1 Ag N11 . . . 113.75(11) ? O1 Ag N21 . . . 87.14(10) ? O1 Ag O2 . . '3 554' 73.80(9) ? N11 Ag N21 . . . 158.64(12) ? N11 Ag O2 . . '3 554' 90.52(11) ? N21 Ag O2 . . '3 554' 100.06(11) ? O1 S O2 . . . 114.05(18) ? O1 S O3 . . . 114.86(17) ? O1 S C0 . . . 102.16(17) ? O2 S O3 . . . 115.9(2) ? O2 S C0 . . . 103.69(18) ? O3 S C0 . . . 103.80(18) ? Ag O1 S . . . 129.45(17) ? S O2 Ag . . 3 104.04(16) ? S C0 F1 . . . 111.2(3) ? S C0 F2 . . . 110.4(2) ? S C0 F3 . . . 111.5(3) ? F1 C0 F2 . . . 107.9(3) ? F1 C0 F3 . . . 107.7(3) ? F2 C0 F3 . . . 108.1(3) ? Ag N11 C12 . . . 115.0(3) ? Ag N11 C16 . . . 113.2(3) ? Ag N11 H11 . . . 97(5) ? C12 N11 C16 . . . 110.7(3) ? C12 N11 H11 . . . 108(5) ? C16 N11 H11 . . . 113(5) ? N11 C12 C13 . . . 110.4(3) ? N11 C12 H12a . . . 110(3) ? N11 C12 H12e . . . 110(3) ? C13 C12 H12a . . . 108(3) ? C13 C12 H12e . . . 111(3) ? H12a C12 H12e . . . 107(4) ? C12 C13 C14 . . . 110.4(4) ? C12 C13 H13a . . . 105(3) ? C12 C13 H13e . . . 110(3) ? C14 C13 H13a . . . 108(3) ? C14 C13 H13e . . . 112(3) ? H13a C13 H13e . . . 111(5) ? C13 C14 C15 . . . 111.0(4) ? C13 C14 H14a . . . 113(4) ? C13 C14 H14e . . . 111(4) ? C15 C14 H14a . . . 107(4) ? C15 C14 H14e . . . 111(4) ? H14a C14 H14e . . . 103(6) ? C14 C15 C16 . . . 111.1(4) ? C14 C15 H15a . . . 119(5) ? C14 C15 H15e . . . 111(4) ? C16 C15 H15a . . . 99(4) ? C16 C15 H15e . . . 111(4) ? H15a C15 H15e . . . 105(5) ? N11 C16 C15 . . . 110.0(4) ? N11 C16 H16a . . . 108(3) ? N11 C16 H16e . . . 110(3) ? C15 C16 H16a . . . 108(4) ? C15 C16 H16e . . . 108(4) ? H16a C16 H16e . . . 113(6) ? Ag N21 C22 . . . 112.0(2) ? Ag N21 C26 . . . 110.5(2) ? Ag N21 H21 . . . 111(4) ? C22 N21 C26 . . . 110.8(3) ? C22 N21 H21 . . . 107(4) ? C26 N21 H21 . . . 105(4) ? N21 C22 C23 . . . 109.7(3) ? N21 C22 H22a . . . 113(3) ? N21 C22 H22e . . . 109(3) ? C23 C22 H22a . . . 108(3) ? C23 C22 H22e . . . 113(3) ? H22a C22 H22e . . . 105(4) ? C22 C23 C24 . . . 110.8(4) ? C22 C23 H23a . . . 109(3) ? C22 C23 H23e . . . 109(3) ? C24 C23 H23a . . . 111(3) ? C24 C23 H23e . . . 112(3) ? H23a C23 H23e . . . 104(4) ? C23 C24 C25 . . . 111.3(4) ? C23 C24 H24a . . . 109(3) ? C23 C24 H24e . . . 107(4) ? C25 C24 H24a . . . 112(3) ? C25 C24 H24e . . . 113(4) ? H24a C24 H24e . . . 104(5) ? C24 C25 C26 . . . 111.2(4) ? C24 C25 H25a . . . 107(3) ? C24 C25 H25e . . . 112(3) ? C26 C25 H25a . . . 112(3) ? C26 C25 H25e . . . 106(4) ? H25a C25 H25e . . . 108(4) ? N21 C26 C25 . . . 109.6(3) ? N21 C26 H26a . . . 111(3) ? N21 C26 H26e . . . 107(4) ? C25 C26 H26a . . . 106(4) ? C25 C26 H26e . . . 113(5) ? H26a C26 H26e . . . 110(4) ? 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_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion _geom_torsion_publ_flag #<< enter YES for value to be published ? ? ? ? ? ? ? ? ? ? loop_ _geom_hbond_atom_site_label_D _geom_hbond_atom_site_label_H _geom_hbond_atom_site_label_A _geom_hbond_site_symmetry_D _geom_hbond_site_symmetry_H _geom_hbond_site_symmetry_A _geom_hbond_distance_DH _geom_hbond_distance_HA _geom_hbond_distance_DA _geom_hbond_angle_DHA _geom_hbond_publ_flag #<< enter YES for value to be published ? ? ? ? ? ? ? ? ? ? ? #-------------------------------------------------------------------------- # Special items requested by author for inclusion in paper #-------------------------------------------------------------------------- loop_ _publ_manuscript_incl_extra_item _publ_manuscript_incl_extra_defn ? ? #-------------------------------------------------------------------------- # Items which are non-mandatory for Acta C submissions #-------------------------------------------------------------------------- loop_ _geom_contact_atom_site_label_1 _geom_contact_atom_site_label_2 _geom_contact_distance _geom_contact_site_symmetry_1 _geom_contact_site_symmetry_2 _geom_contact_publ_flag ? ? ? ? ? ? _atom_sites_solution_primary ? _atom_sites_solution_secondary ? _atom_sites_solution_hydrogens ? _geom_special_details ? _cell_special_details ; ? ; _exptl_special_details ; ? ; _diffrn_special_details ; ? ; _chemical_compound_source ? _chemical_name_systematic ? _chemical_name_common ? _chemical_formula_analytical ? _chemical_formula_structural ? _exptl_crystal_F_000 864 loop_ _diffrn_standard_refln_index_h _diffrn_standard_refln_index_k _diffrn_standard_refln_index_l ? ? ? loop_ _diffrn_attenuator_code _diffrn_attenuator_scale ? ? _reflns_limit_h_min 0 _reflns_limit_h_max 16 _reflns_limit_k_min 0 _reflns_limit_k_max 30 _reflns_limit_l_min 0 _reflns_limit_l_max 15 _reflns_number_observed ? _reflns_d_resolution_high .586 _reflns_d_resolution_low 8.674 _diffrn_reflns_av_sigmaI/netI .06 _diffrn_reflns_theta_min 2.34 _diffrn_reflns_reduction_process ? _diffrn_ambient_temperature 150 _diffrn_radiation_source 'sealed tube' _diffrn_radiation_monochromator graphite _diffrn_radiation_detector 'CCD area detector' _refine_ls_extinction_expression ? _refine_ls_matrix_type full _refine_ls_number_restraints 0 _refine_ls_number_constraints 0 _refine_ls_R_factor_all .044 _refine_ls_wR_factor_all .034 _refine_ls_goodness_of_fit_all 1.057 _refine_ls_shift/su_mean .00005 data_cmpnd11 _database_code_depnum_ccdc_archive 'CCDC 709097' #data_agtf29 _chemical_formula_sum 'C17 H15 Ag1 F3 N3 O3 S1' _chemical_formula_moiety ? _chemical_formula_weight 506.25 _chemical_melting_point ? _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 6.8923(3) _cell_length_b 11.5979(5) _cell_length_c 12.8904(6) _cell_angle_alpha 112.6210(10) _cell_angle_beta 97.2280(10) _cell_angle_gamma 99.3590(10) _cell_volume 918.19(7) _cell_formula_units_Z 2 _exptl_crystal_density_diffrn 1.831 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength .71073 _cell_measurement_reflns_used 7248 _cell_measurement_theta_min ? _cell_measurement_theta_max ? _cell_measurement_temperature 150 _exptl_absorpt_coefficient_mu 1.265 _exptl_crystal_description prism _exptl_crystal_size_max .12 _exptl_crystal_size_mid .1 _exptl_crystal_size_min .06 _exptl_crystal_size_rad ? _exptl_crystal_colour colourless _diffrn_measurement_device_type ; Bruker SMART CCD diffractometer ; _diffrn_measurement_method '\w scans' _diffrn_detector_area_resol_mean ? _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; SADABS; Sheldrick, 1996 ; _exptl_absorpt_correction_T_min .805 _exptl_absorpt_correction_T_max .928 _diffrn_reflns_number 17807 _reflns_number_total 9008 _reflns_Friedel_coverage 0 _reflns_number_gt 7229 _reflns_threshold_expression 'F > 4.00 sig(F )' _diffrn_reflns_theta_max 37.50 _diffrn_reflns_theta_full 37.43 _diffrn_measured_fraction_theta_max ? _diffrn_measured_fraction_theta_full ? _diffrn_reflns_av_R_equivalents .018 _diffrn_reflns_limit_h_min -11 _diffrn_reflns_limit_h_max 11 _diffrn_reflns_limit_k_min -19 _diffrn_reflns_limit_k_max 17 _diffrn_reflns_limit_l_min 0 _diffrn_reflns_limit_l_max 21 _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? #<< do not append units _diffrn_standards_decay_% 0 #<< do not append % _refine_ls_structure_factor_coef F _refine_ls_R_factor_gt .027 _refine_ls_wR_factor_ref .033 _refine_ls_goodness_of_fit_ref 1.014 _refine_ls_number_reflns 7229 _refine_ls_number_parameters 313 _refine_ls_weighting_scheme calc _refine_ls_weighting_details ? _refine_ls_hydrogen_treatment refall _refine_ls_shift/su_max .008 _refine_diff_density_min -.405 _refine_diff_density_max .627 _refine_ls_extinction_method ? _refine_ls_extinction_coef ? _refine_ls_abs_structure_details ? _refine_ls_abs_structure_Flack ? # 3. Information for the "methods" section #----------------------------------------- _computing_data_collection 'Siemens SMART (Siemens, 1995)' _computing_cell_refinement 'Siemens SAINT (Siemens, 1995)' _computing_data_reduction 'xtal ADDREF SORTRF' _computing_structure_solution xtal _computing_structure_refinement 'xtal CRYLSQ' _computing_molecular_graphics xtal _computing_publication_material 'xtal BONDLA CIFIO' # 4. Supplementary data for validation and tables #------------------------------------------------ loop_ _atom_type_symbol _atom_type_description _atom_type_oxidation_number _atom_type_number_in_cell _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C ? 0 34 .002 .002 'Int Tables Vol IV Tables 2.2B and 2.3.1' H ? 0 30 0 0 'Int Tables Vol IV Tables 2.2B and 2.3.1' Ag ? 0 2 -1.085 1.101 'Int Tables Vol IV Tables 2.2B and 2.3.1' F ? 0 6 .014 .01 'Int Tables Vol IV Tables 2.2B and 2.3.1' N ? 0 6 .004 .003 'Int Tables Vol IV Tables 2.2B and 2.3.1' O ? 0 6 .008 .006 'Int Tables Vol IV Tables 2.2B and 2.3.1' S ? 0 2 .11 .124 'Int Tables Vol IV Tables 2.2B and 2.3.1' loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_calc_flag _atom_site_calc_attached_atom _atom_site_occupancy _atom_site_disorder_assembly _atom_site_disorder_group Ag .413917(16) .159418(10) .233709(9) .02806(4) Uani ? ? 1.00000 ? ? N01 .5456(2) .29574(12) .40113(10) .0281(4) Uani ? ? 1.00000 ? ? C01 .6290(2) .37380(13) .48892(12) .0245(4) Uani ? ? 1.00000 ? ? C02 .7356(3) .47297(16) .59902(13) .0322(5) Uani ? ? 1.00000 ? ? N1 .29649(15) .11823(10) .04773(9) .0191(3) Uani ? ? 1.00000 ? ? C2 .23674(17) -.00913(11) -.02332(10) .0174(3) Uani ? ? 1.00000 ? ? C3 .16721(18) -.05334(12) -.14241(10) .0203(4) Uani ? ? 1.00000 ? ? C4 .1572(2) .04035(14) -.18666(12) .0247(4) Uani ? ? 1.00000 ? ? C5 .2169(2) .16800(14) -.11444(12) .0250(4) Uani ? ? 1.00000 ? ? C6 .28769(19) .20513(12) .00406(12) .0220(4) Uani ? ? 1.00000 ? ? C61 .3546(2) .34471(13) .08511(14) .0286(5) Uani ? ? 1.00000 ? ? C7 .1125(2) -.18812(14) -.21462(11) .0250(4) Uani ? ? 1.00000 ? ? N1' .31160(16) -.05955(10) .14068(9) .0197(3) Uani ? ? 1.00000 ? ? C2' .24577(17) -.10261(11) .02549(10) .0177(3) Uani ? ? 1.00000 ? ? C3' .18649(18) -.23427(12) -.04780(11) .0203(4) Uani ? ? 1.00000 ? ? C4' .1932(2) -.32241(13) .00348(13) .0251(4) Uani ? ? 1.00000 ? ? C5' .2574(2) -.27734(14) .11965(13) .0258(4) Uani ? ? 1.00000 ? ? C6' .3180(2) -.14389(13) .18727(11) .0225(4) Uani ? ? 1.00000 ? ? C61' .3928(3) -.09226(17) .31439(13) .0310(5) Uani ? ? 1.00000 ? ? C7' .1232(2) -.27543(13) -.16879(12) .0248(4) Uani ? ? 1.00000 ? ? S .21896(5) .36534(3) .67811(3) .02496(11) Uani ? ? 1.00000 ? ? O1 .2250(2) .44736(11) .61825(11) .0360(4) Uani ? ? 1.00000 ? ? O2 .41066(19) .34835(12) .72065(12) .0439(5) Uani ? ? 1.00000 ? ? O3 .0832(2) .38467(11) .75648(10) .0379(5) Uani ? ? 1.00000 ? ? C0 .0973(2) .20638(13) .56398(12) .0265(5) Uani ? ? 1.00000 ? ? F1 .08059(18) .11705(9) .60541(9) .0423(4) Uani ? ? 1.00000 ? ? F2 -.08648(16) .20255(10) .51480(9) .0427(4) Uani ? ? 1.00000 ? ? F3 .2007(2) .17130(11) .48097(10) .0511(5) Uani ? ? 1.00000 ? ? H02a .811(6) .539(4) .594(3) .120(14) Uiso ? ? 1.00000 ? ? H02b .805(5) .441(3) .645(3) .106(12) Uiso ? ? 1.00000 ? ? H02c .664(7) .520(5) .643(4) .149(17) Uiso ? ? 1.00000 ? ? H4 .111(3) .0130(16) -.2694(15) .016(4) Uiso ? ? 1.00000 ? ? H5 .224(3) .2410(18) -.1375(16) .026(4) Uiso ? ? 1.00000 ? ? H61a .256(4) .374(3) .126(2) .069(8) Uiso ? ? 1.00000 ? ? H61b .426(3) .391(2) .050(2) .049(6) Uiso ? ? 1.00000 ? ? H61c .461(3) .357(2) .1454(17) .031(5) Uiso ? ? 1.00000 ? ? H7 .074(3) -.212(2) -.2988(18) .039(5) Uiso ? ? 1.00000 ? ? H4' .143(3) -.412(2) -.0485(18) .038(5) Uiso ? ? 1.00000 ? ? H5' .260(3) -.333(2) .1567(17) .032(5) Uiso ? ? 1.00000 ? ? H61'a .323(4) -.038(3) .355(2) .070(8) Uiso ? ? 1.00000 ? ? H61'b .517(5) -.031(3) .342(3) .097(11) Uiso ? ? 1.00000 ? ? H61'c .379(5) -.161(4) .333(3) .110(12) Uiso ? ? 1.00000 ? ? H7' .092(3) -.365(2) -.2154(17) .034(5) Uiso ? ? 1.00000 ? ? loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 Ag .02780(6) .02677(5) .01926(5) .00343(4) .00114(3) .00089(3) N01 .0321(6) .0247(5) .0225(5) .0030(4) .0021(4) .0071(4) C01 .0253(6) .0244(5) .0226(6) .0072(5) .0030(5) .0084(5) C02 .0339(7) .0287(6) .0226(6) .0080(6) -.0046(5) .0015(5) N1 .0163(4) .0187(4) .0209(4) .0038(3) .0041(3) .0068(4) C2 .0148(5) .0188(5) .0173(5) .0035(4) .0039(4) .0061(4) C3 .0178(5) .0234(5) .0182(5) .0041(4) .0039(4) .0072(4) C4 .0238(6) .0308(6) .0224(6) .0072(5) .0056(4) .0133(5) C5 .0244(6) .0282(6) .0277(6) .0072(5) .0073(5) .0160(5) C6 .0177(5) .0217(5) .0275(6) .0042(4) .0071(4) .0103(5) C61 .0276(7) .0204(5) .0362(7) .0047(5) .0082(6) .0099(5) C7 .0246(6) .0263(6) .0179(5) .0045(5) .0031(4) .0038(4) N1' .0180(4) .0226(4) .0190(4) .0066(4) .0045(3) .0083(4) C2' .0143(5) .0187(5) .0188(5) .0038(4) .0041(4) .0063(4) C3' .0166(5) .0195(5) .0220(5) .0040(4) .0038(4) .0059(4) C4' .0222(6) .0203(5) .0324(7) .0047(4) .0060(5) .0105(5) C5' .0243(6) .0259(6) .0317(7) .0080(5) .0067(5) .0155(5) C6' .0204(5) .0268(6) .0235(5) .0093(4) .0068(4) .0116(5) C61' .0374(8) .0366(7) .0235(6) .0155(6) .0065(6) .0145(6) C7' .0236(6) .0212(5) .0219(5) .0035(4) .0025(4) .0023(4) S .02842(16) .01865(13) .02771(15) .00608(11) .00387(12) .00981(11) O1 .0450(7) .0268(5) .0457(7) .0097(5) .0145(5) .0230(5) O2 .0329(6) .0309(6) .0566(8) .0065(5) -.0096(5) .0122(6) O3 .0517(7) .0326(5) .0310(5) .0116(5) .0169(5) .0116(5) C0 .0309(7) .0242(6) .0249(6) .0060(5) .0042(5) .0113(5) F1 .0593(7) .0221(4) .0412(5) -.0004(4) -.0042(5) .0170(4) F2 .0373(5) .0416(5) .0409(5) .0056(4) -.0094(4) .0150(5) F3 .0615(7) .0383(5) .0439(6) .0084(5) .0279(6) .0029(5) # 5. Molecular Geometry #---------------------- loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag #<< enter YES for value to be published Ag N01 . . 2.0968(10) ? Ag N1 . . 2.2662(12) ? Ag N1' . . 2.2906(10) ? N01 C01 . . 1.1443(15) ? C01 C02 . . 1.4437(17) ? C02 H02a . . .88(5) ? C02 H02b . . .93(4) ? C02 H02c . . .89(5) ? N1 C2 . . 1.3627(14) ? N1 C6 . . 1.336(2) ? C2 C3 . . 1.4066(17) ? C2 C2' . . 1.453(2) ? C3 C4 . . 1.415(2) ? C3 C7 . . 1.4327(17) ? C4 C5 . . 1.3686(18) ? C4 H4 . . .981(18) ? C5 C6 . . 1.412(2) ? C5 H5 . . 1.00(2) ? C6 C61 . . 1.5032(17) ? C61 H61a . . .94(3) ? C61 H61b . . .95(3) ? C61 H61c . . .95(2) ? C7 C7' . . 1.361(2) ? C7 H7 . . 1.00(2) ? N1' C2' . . 1.3588(16) ? N1' C6' . . 1.334(2) ? C2' C3' . . 1.4076(15) ? C3' C4' . . 1.418(2) ? C3' C7' . . 1.428(2) ? C4' C5' . . 1.367(2) ? C4' H4' . . .970(19) ? C5' C6' . . 1.4107(18) ? C5' H5' . . .94(3) ? C6' C61' . . 1.497(2) ? C61' H61'a . . .90(3) ? C61' H61'b . . .95(3) ? C61' H61'c . . .91(5) ? C7' H7' . . .95(2) ? S O1 . . 1.4359(16) ? S O2 . . 1.4390(15) ? S O3 . . 1.4417(15) ? S C0 . . 1.8349(12) ? C0 F1 . . 1.332(2) ? C0 F2 . . 1.329(2) ? C0 F3 . . 1.330(2) ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_2 _geom_angle_site_symmetry_3 _geom_angle _geom_angle_publ_flag #<< enter YES for value to be published N01 Ag N1 . . . 148.17(5) ? N01 Ag N1' . . . 137.15(5) ? N1 Ag N1' . . . 74.66(4) ? Ag N01 C01 . . . 174.61(14) ? N01 C01 C02 . . . 179.33(18) ? C01 C02 H02a . . . 114(2) ? C01 C02 H02b . . . 112.7(19) ? C01 C02 H02c . . . 117(3) ? H02a C02 H02b . . . 113(4) ? H02a C02 H02c . . . 94(4) ? H02b C02 H02c . . . 105(4) ? Ag N1 C2 . . . 114.09(10) ? Ag N1 C6 . . . 126.38(7) ? C2 N1 C6 . . . 119.50(11) ? N1 C2 C3 . . . 122.28(14) ? N1 C2 C2' . . . 118.90(11) ? C3 C2 C2' . . . 118.81(10) ? C2 C3 C4 . . . 117.26(11) ? C2 C3 C7 . . . 120.49(14) ? C4 C3 C7 . . . 122.24(12) ? C3 C4 C5 . . . 119.94(13) ? C3 C4 H4 . . . 119.5(11) ? C5 C4 H4 . . . 120.6(11) ? C4 C5 C6 . . . 119.57(16) ? C4 C5 H5 . . . 126.2(10) ? C6 C5 H5 . . . 114.1(9) ? N1 C6 C5 . . . 121.43(11) ? N1 C6 C61 . . . 117.98(13) ? C5 C6 C61 . . . 120.59(15) ? C6 C61 H61a . . . 112.3(16) ? C6 C61 H61b . . . 110.0(13) ? C6 C61 H61c . . . 110.1(13) ? H61a C61 H61b . . . 122(3) ? H61a C61 H61c . . . 102(2) ? H61b C61 H61c . . . 99(2) ? C3 C7 C7' . . . 120.53(12) ? C3 C7 H7 . . . 115.7(13) ? C7' C7 H7 . . . 123.7(13) ? Ag N1' C2' . . . 113.54(10) ? Ag N1' C6' . . . 126.90(8) ? C2' N1' C6' . . . 119.51(10) ? C2 C2' N1' . . . 118.65(10) ? C2 C2' C3' . . . 119.08(11) ? N1' C2' C3' . . . 122.26(14) ? C2' C3' C4' . . . 117.36(12) ? C2' C3' C7' . . . 120.46(14) ? C4' C3' C7' . . . 122.18(11) ? C3' C4' C5' . . . 119.56(12) ? C3' C4' H4' . . . 115.5(16) ? C5' C4' H4' . . . 124.9(16) ? C4' C5' C6' . . . 119.80(16) ? C4' C5' H5' . . . 121.6(10) ? C6' C5' H5' . . . 118.6(10) ? N1' C6' C5' . . . 121.49(13) ? N1' C6' C61' . . . 117.73(12) ? C5' C6' C61' . . . 120.79(16) ? C6' C61' H61'a . . . 113(2) ? C6' C61' H61'b . . . 114(3) ? C6' C61' H61'c . . . 107(2) ? H61'a C61' H61'b . . . 95(3) ? H61'a C61' H61'c . . . 109(3) ? H61'b C61' H61'c . . . 119(3) ? C7 C7' C3' . . . 120.56(11) ? C7 C7' H7' . . . 121.7(15) ? C3' C7' H7' . . . 117.7(15) ? O1 S O2 . . . 115.58(9) ? O1 S O3 . . . 114.59(9) ? O1 S C0 . . . 103.03(7) ? O2 S O3 . . . 115.07(9) ? O2 S C0 . . . 103.19(7) ? O3 S C0 . . . 102.84(7) ? S C0 F1 . . . 110.92(10) ? S C0 F2 . . . 112.04(11) ? S C0 F3 . . . 112.01(10) ? F1 C0 F2 . . . 107.38(13) ? F1 C0 F3 . . . 107.25(14) ? F2 C0 F3 . . . 106.97(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_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion _geom_torsion_publ_flag #<< enter YES for value to be published ? ? ? ? ? ? ? ? ? ? loop_ _geom_hbond_atom_site_label_D _geom_hbond_atom_site_label_H _geom_hbond_atom_site_label_A _geom_hbond_site_symmetry_D _geom_hbond_site_symmetry_H _geom_hbond_site_symmetry_A _geom_hbond_distance_DH _geom_hbond_distance_HA _geom_hbond_distance_DA _geom_hbond_angle_DHA _geom_hbond_publ_flag #<< enter YES for value to be published ? ? ? ? ? ? ? ? ? ? ? #-------------------------------------------------------------------------- # Special items requested by author for inclusion in paper #-------------------------------------------------------------------------- loop_ _publ_manuscript_incl_extra_item _publ_manuscript_incl_extra_defn ? ? #-------------------------------------------------------------------------- # Items which are non-mandatory for Acta C submissions #-------------------------------------------------------------------------- loop_ _geom_contact_atom_site_label_1 _geom_contact_atom_site_label_2 _geom_contact_distance _geom_contact_site_symmetry_1 _geom_contact_site_symmetry_2 _geom_contact_publ_flag Ag C01 3.2379(11) . . ? Ag C2 3.9449(12) . '2 655' ? Ag C2 3.0844(10) . . ? Ag C3 3.8780(12) . 2 ? Ag C3 3.4827(14) . '2 655' ? Ag C6 3.2420(16) . . ? Ag C61 3.422(2) . . ? Ag C7 3.2771(15) . '2 655' ? Ag C7 3.6829(15) . 2 ? Ag C2' 3.0951(10) . . ? Ag C6' 3.2701(15) . . ? Ag C61' 3.443(2) . . ? Ag C7' 3.5821(15) . '2 655' ? Ag F3 3.6393(14) . . ? Ag H02c 3.60(5) . '2 666' ? Ag H61a 3.53(4) . . ? Ag H61c 2.91(3) . . ? Ag H7 3.42(2) . '2 655' ? Ag H7 3.65(2) . 2 ? Ag H61'a 3.25(4) . . ? Ag H61'b 3.16(5) . . ? N01 C02 2.5880(16) . . ? N01 O1 3.253(2) . '2 666' ? C01 O1 3.016(2) . '2 666' ? C01 H02a 1.97(3) . . ? C01 H02b 1.99(3) . . ? C01 H02c 2.01(4) . . ? C02 O1 3.297(3) . '2 666' ? N1 C3 2.4254(14) . . ? N1 C4 2.7847(18) . . ? N1 C5 2.397(2) . . ? N1 C61 2.435(2) . . ? N1 N1' 2.763(2) . . ? N1 C2' 2.4255(18) . . ? N1 H61c 2.54(2) . . ? C2 C4 2.409(2) . . ? C2 C5 2.743(2) . . ? C2 C6 2.331(2) . . ? C2 C7 2.4650(15) . . ? C2 N1' 2.419(2) . . ? C2 C3' 2.466(2) . . ? C2 C7' 2.8384(16) . . ? C3 C5 2.410(2) . . ? C3 C6 2.7718(16) . . ? C3 C2' 2.462(2) . . ? C3 C3' 2.815(2) . . ? C3 C7' 2.426(2) . . ? C3 H4 2.08(2) . . ? C3 H7 2.072(18) . . ? C4 C6 2.4032(16) . . ? C4 C7 2.494(2) . . ? C4 H5 2.12(2) . . ? C4 H7 2.64(2) . . ? C5 C61 2.5328(18) . . ? C5 H4 2.049(14) . . ? C5 H61b 2.66(2) . . ? C6 H5 2.03(2) . . ? C6 H61a 2.05(3) . . ? C6 H61b 2.03(2) . . ? C6 H61c 2.036(16) . . ? C61 H5 2.614(18) . . ? C7 C2' 2.8345(18) . . ? C7 C3' 2.423(2) . . ? C7 H4 2.69(2) . . ? C7 H7' 2.02(2) . . ? N1' C3' 2.4227(14) . . ? N1' C4' 2.7871(16) . . ? N1' C5' 2.395(2) . . ? N1' C61' 2.424(2) . . ? N1' H61'a 2.66(3) . . ? N1' H61'b 2.67(4) . . ? C2' C4' 2.414(2) . . ? C2' C5' 2.740(2) . . ? C2' C6' 2.326(2) . . ? C2' C7' 2.4614(15) . . ? C3' C5' 2.406(2) . . ? C3' C6' 2.7674(19) . . ? C3' H4' 2.03(3) . . ? C3' H7' 2.047(18) . . ? C4' C6' 2.4030(16) . . ? C4' C7' 2.491(2) . . ? C4' H5' 2.03(2) . . ? C4' H7' 2.65(2) . . ? C5' C61' 2.5286(18) . . ? C5' O2 3.299(2) . '2 656' ? C5' H4' 2.080(18) . . ? C5' H61'c 2.51(3) . . ? C6' H5' 2.04(2) . . ? C6' H61'a 2.03(3) . . ? C6' H61'b 2.08(3) . . ? C6' H61'c 1.96(4) . . ? C61' H5' 2.668(17) . . ? C7' H7 2.09(3) . . ? C7' H4' 2.62(3) . . ? S F1 2.6241(10) . . ? S F2 2.6387(9) . . ? S F3 2.6394(11) . . ? S H02b 3.15(4) . '1 455' ? O1 O2 2.432(2) . . ? O1 O3 2.421(2) . . ? O1 C0 2.5723(19) . . ? O1 F2 2.9720(14) . . ? O1 F3 2.9670(16) . . ? O1 H02a 2.79(5) . '2 666' ? O1 H02b 2.95(4) . '1 455' ? O1 H02c 2.95(5) . . ? O1 H7' 2.78(2) . '1 566' ? O2 O3 2.430(2) . . ? O2 C0 2.5774(17) . . ? O2 F1 2.9458(14) . . ? O2 F3 2.9807(16) . . ? O2 H02c 2.98(6) . . ? O2 H5 2.89(2) . '1 556' ? O2 H5' 2.67(2) . '2 656' ? O2 H61'c 2.73(4) . '2 656' ? O3 C0 2.5732(17) . . ? O3 F1 2.9580(15) . . ? O3 F2 2.9584(14) . . ? O3 H02b 2.58(4) . '1 455' ? O3 H5 2.74(2) . '1 556' ? O3 H4' 2.627(18) . '1 566' ? O3 H5' 2.81(2) . '2 556' ? O3 H7' 2.78(2) . '1 566' ? F1 F1 2.9283(12) . '2 556' ? F1 F2 2.1441(19) . . ? F1 F3 2.144(2) . . ? F1 H4 2.37(2) . '1 556' ? F2 F3 2.1372(18) . . ? F3 H61'a 2.69(3) . . ? H02a H02b 1.51(7) . . ? H02a H02c 1.29(7) . . ? H02b H02c 1.44(7) . . ? H61a H61b 1.65(4) . . ? H61a H61c 1.46(4) . . ? H61b H61c 1.44(4) . . ? H5' H61'c 2.31(3) . . ? H61'a H61'b 1.36(5) . . ? H61'a H61'c 1.47(6) . . ? H61'b H61'c 1.60(6) . . ? _atom_sites_solution_primary ? _atom_sites_solution_secondary ? _atom_sites_solution_hydrogens ? _geom_special_details ? _cell_special_details ; ? ; _exptl_special_details ; ? ; _diffrn_special_details ; ? ; _chemical_compound_source ? _chemical_name_systematic ? _chemical_name_common ? _chemical_formula_analytical ? _chemical_formula_structural ? _exptl_crystal_F_000 504 loop_ _diffrn_standard_refln_index_h _diffrn_standard_refln_index_k _diffrn_standard_refln_index_l ? ? ? loop_ _diffrn_attenuator_code _diffrn_attenuator_scale ? ? _reflns_limit_h_min 0 _reflns_limit_h_max 11 _reflns_limit_k_min -19 _reflns_limit_k_max 19 _reflns_limit_l_min -21 _reflns_limit_l_max 21 _reflns_number_observed ? _reflns_d_resolution_high .585 _reflns_d_resolution_low 10.396 _diffrn_reflns_av_sigmaI/netI .052 _diffrn_reflns_theta_min 1.95 _diffrn_reflns_reduction_process ? _diffrn_ambient_temperature 150 _diffrn_radiation_source 'sealed tube' _diffrn_radiation_monochromator graphite _diffrn_radiation_detector 'CCD area detector' _refine_ls_extinction_expression ? _refine_ls_matrix_type full _refine_ls_number_restraints 0 _refine_ls_number_constraints 0 _refine_ls_R_factor_all .041 _refine_ls_wR_factor_all .036 _refine_ls_goodness_of_fit_all .975 _refine_ls_shift/su_mean .004 data_cmpnd12 _database_code_depnum_ccdc_archive 'CCDC 709098' #data_bqtf _chemical_formula_sum 'C22 H18 Ag1 F3 N3 O3.5 S1' _chemical_formula_moiety ? _chemical_formula_weight 577.33 _chemical_melting_point ? _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 8.8524(7) _cell_length_b 11.1994(8) _cell_length_c 12.6128(9) _cell_angle_alpha 107.006(2) _cell_angle_beta 110.240(2) _cell_angle_gamma 91.526(2) _cell_volume 1110.50(14) _cell_formula_units_Z 2 _exptl_crystal_density_diffrn 1.727 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength .71073 _cell_measurement_reflns_used 8192 _cell_measurement_theta_min ? _cell_measurement_theta_max ? _cell_measurement_temperature 150 _exptl_absorpt_coefficient_mu 1.06 _exptl_crystal_description plate _exptl_crystal_size_max .45 _exptl_crystal_size_mid .35 _exptl_crystal_size_min .1 _exptl_crystal_size_rad ? _exptl_crystal_colour colourless _diffrn_measurement_device_type ; Bruker SMART CCD diffractometer ; _diffrn_measurement_method '\w scans' _diffrn_detector_area_resol_mean ? _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; SADABS; Sheldrick, 1996 ; _exptl_absorpt_correction_T_min .700 _exptl_absorpt_correction_T_max .803 _diffrn_reflns_number 21436 _reflns_number_total 10866 _reflns_Friedel_coverage 0 _reflns_number_gt 8975 _reflns_threshold_expression 'F > 4.00 sig(F )' _diffrn_reflns_theta_max 37.4 _diffrn_reflns_theta_full 37.4 _diffrn_measured_fraction_theta_max ? _diffrn_measured_fraction_theta_full ? _diffrn_reflns_av_R_equivalents .017 _diffrn_reflns_limit_h_min -15 _diffrn_reflns_limit_h_max 13 _diffrn_reflns_limit_k_min -18 _diffrn_reflns_limit_k_max 18 _diffrn_reflns_limit_l_min 0 _diffrn_reflns_limit_l_max 21 _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? #<< do not append units _diffrn_standards_decay_% 0 #<< do not append % _refine_ls_structure_factor_coef F _refine_ls_R_factor_gt .028 _refine_ls_wR_factor_ref .034 _refine_ls_goodness_of_fit_ref 1.075 _refine_ls_number_reflns 8975 _refine_ls_number_parameters 367 _refine_ls_weighting_scheme calc _refine_ls_weighting_details ? _refine_ls_hydrogen_treatment mixed _refine_ls_shift/su_max .003 _refine_diff_density_min -.54 _refine_diff_density_max .9 _refine_ls_extinction_method ? _refine_ls_extinction_coef ? _refine_ls_abs_structure_details ? _refine_ls_abs_structure_Flack ? # 3. Information for the "methods" section #----------------------------------------- _computing_data_collection 'Siemens SMART (Siemens, 1995)' _computing_cell_refinement 'Siemens SAINT (Siemens, 1995)' _computing_data_reduction 'xtal ADDREF SORTRF' _computing_structure_solution xtal _computing_structure_refinement 'xtal CRYLSQ' _computing_molecular_graphics xtal _computing_publication_material 'xtal BONDLA CIFIO' # 4. Supplementary data for validation and tables #------------------------------------------------ loop_ _atom_type_symbol _atom_type_description _atom_type_oxidation_number _atom_type_number_in_cell _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C ? 0 44 .002 .002 'Int Tables Vol IV Tables 2.2B and 2.3.1' H ? 0 36 0 0 'Int Tables Vol IV Tables 2.2B and 2.3.1' Ag ? 0 2 -1.085 1.101 'Int Tables Vol IV Tables 2.2B and 2.3.1' F ? 0 6 .014 .01 'Int Tables Vol IV Tables 2.2B and 2.3.1' N ? 0 6 .004 .003 'Int Tables Vol IV Tables 2.2B and 2.3.1' O ? 0 7 .008 .006 'Int Tables Vol IV Tables 2.2B and 2.3.1' S ? 0 2 .11 .124 'Int Tables Vol IV Tables 2.2B and 2.3.1' loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_calc_flag _atom_site_calc_attached_atom _atom_site_occupancy _atom_site_disorder_assembly _atom_site_disorder_group Ag .314103(11) .087010(9) .096445(8) .02535(4) Uani ? ? 1.00000 ? ? N01 .47592(14) .13019(11) .27728(10) .0276(4) Uani ? ? 1.00000 ? ? C01 .56564(16) .14928(12) .37221(11) .0260(4) Uani ? ? 1.00000 ? ? C02 .6825(2) .17400(18) .49314(13) .0372(6) Uani ? ? 1.00000 ? ? N1 .08455(12) .13616(9) -.02730(9) .0199(3) Uani ? ? 1.00000 ? ? C2 .01044(14) .05166(11) -.13499(10) .0198(3) Uani ? ? 1.00000 ? ? C3 -.13715(15) .06797(13) -.21735(11) .0243(4) Uani ? ? 1.00000 ? ? C4 -.20658(15) .17423(13) -.18597(12) .0258(4) Uani ? ? 1.00000 ? ? C4a -.12960(15) .26630(12) -.07273(11) .0226(4) Uani ? ? 1.00000 ? ? C5 -.19533(17) .37798(13) -.03395(13) .0284(5) Uani ? ? 1.00000 ? ? C6 -.1162(2) .46216(14) .07691(14) .0317(5) Uani ? ? 1.00000 ? ? C7 .03120(19) .44069(13) .15432(13) .0305(5) Uani ? ? 1.00000 ? ? C8 .09766(16) .33292(13) .11987(12) .0256(4) Uani ? ? 1.00000 ? ? C8a .01802(14) .24374(11) .00516(11) .0209(4) Uani ? ? 1.00000 ? ? N1' .22526(12) -.07358(9) -.08285(8) .0190(3) Uani ? ? 1.00000 ? ? C2' .08967(13) -.06339(11) -.16623(10) .0195(3) Uani ? ? 1.00000 ? ? C3' .02143(15) -.15636(12) -.28004(11) .0249(4) Uani ? ? 1.00000 ? ? C4' .09533(16) -.26106(13) -.30470(11) .0262(4) Uani ? ? 1.00000 ? ? C4a' .23888(15) -.27519(12) -.21852(11) .0224(4) Uani ? ? 1.00000 ? ? C5' .32157(17) -.38163(13) -.23757(12) .0276(4) Uani ? ? 1.00000 ? ? C6' .46130(17) -.38908(13) -.15020(13) .0296(5) Uani ? ? 1.00000 ? ? C7' .52461(16) -.29125(13) -.03965(13) .0275(4) Uani ? ? 1.00000 ? ? C8' .44713(14) -.18709(12) -.01734(11) .0231(4) Uani ? ? 1.00000 ? ? C8a' .30153(13) -.17722(11) -.10668(10) .0193(3) Uani ? ? 1.00000 ? ? S .30802(4) 1.23940(3) .60168(3) .03092(11) Uani ? ? 1.00000 ? ? O1 .31883(15) 1.13072(11) .51011(10) .0379(4) Uani ? ? 1.00000 ? ? O2 .19933(17) 1.32226(11) .55795(11) .0502(5) Uani ? ? 1.00000 ? ? O3 .46056(14) 1.30166(11) .69570(11) .0433(4) Uani ? ? 1.00000 ? ? C0 .2042(2) 1.17039(15) .67659(13) .0366(5) Uani ? ? 1.00000 ? ? F1 .29202(15) 1.09323(11) .72767(10) .0504(5) Uani ? ? 1.00000 ? ? F2 .06152(13) 1.10366(13) .60114(11) .0571(5) Uani ? ? 1.00000 ? ? F3 .17634(17) 1.25817(12) .76274(11) .0623(5) Uani ? ? 1.00000 ? ? O04 .2860(3) .5101(2) .4537(2) .0475(11) Uani ? ? .50000 ? ? C04 .4269(3) .4803(2) .4422(2) .0552(8) Uani ? ? 1.00000 ? ? H02a .767(4) .221(4) .500(3) .115(12) Uiso ? ? 1.00000 ? ? H02b .643(3) .217(3) .548(2) .079(8) Uiso ? ? 1.00000 ? ? H02c .700(3) .098(3) .501(2) .067(7) Uiso ? ? 1.00000 ? ? H3 -.187(2) .012(2) -.287(2) .044(5) Uiso ? ? 1.00000 ? ? H4 -.3116(19) .1898(15) -.2414(14) .019(4) Uiso ? ? 1.00000 ? ? H5 -.300(2) .3904(17) -.0899(15) .033(5) Uiso ? ? 1.00000 ? ? H6 -.169(2) .529(2) .0948(18) .051(6) Uiso ? ? 1.00000 ? ? H7 .080(2) .4982(17) .2271(16) .029(4) Uiso ? ? 1.00000 ? ? H8 .196(2) .3170(15) .1698(14) .020(4) Uiso ? ? 1.00000 ? ? H3' -.072(2) -.1473(16) -.3353(15) .027(4) Uiso ? ? 1.00000 ? ? H4' .051(2) -.3250(18) -.3765(17) .032(5) Uiso ? ? 1.00000 ? ? H5' .274(2) -.4446(18) -.3087(17) .033(5) Uiso ? ? 1.00000 ? ? H6' .511(2) -.4666(17) -.1672(16) .032(5) Uiso ? ? 1.00000 ? ? H7' .624(2) -.2987(16) .0190(15) .025(4) Uiso ? ? 1.00000 ? ? H8' .4868(18) -.1252(15) .0572(14) .016(4) Uiso ? ? 1.00000 ? ? H04 .24770 .45045 .48122 .07200 Uiso ? ? .50000 ? ? H04a .41543 .39123 .40723 .06500 Uiso ? ? 1.00000 ? ? H04b .44727 .52000 .39022 .06500 Uiso ? ? 1.00000 ? ? H04c .32676 .50088 .44914 .03900 Uiso ? ? .50000 ? ? loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 Ag .02250(4) .02780(5) .01913(4) .00507(3) .00240(3) .00430(3) N01 .0287(5) .0283(5) .0225(5) .0035(4) .0061(4) .0074(4) C01 .0282(6) .0243(5) .0234(5) .0041(4) .0073(4) .0073(4) C02 .0392(8) .0398(8) .0227(6) .0044(6) -.0004(5) .0101(6) N1 .0192(4) .0206(4) .0202(4) .0046(3) .0072(3) .0070(3) C2 .0184(4) .0216(5) .0204(5) .0041(4) .0068(4) .0087(4) C3 .0206(5) .0289(6) .0212(5) .0056(4) .0043(4) .0088(4) C4 .0220(5) .0314(6) .0262(5) .0089(4) .0072(4) .0139(5) C4a .0224(5) .0246(5) .0264(5) .0070(4) .0111(4) .0132(4) C5 .0293(6) .0279(6) .0373(7) .0127(5) .0174(5) .0172(5) C6 .0396(7) .0253(6) .0408(7) .0136(5) .0237(6) .0142(6) C7 .0368(7) .0241(6) .0313(6) .0063(5) .0160(5) .0054(5) C8 .0269(6) .0244(6) .0254(5) .0058(4) .0107(4) .0064(4) C8a .0210(5) .0216(5) .0240(5) .0053(4) .0107(4) .0095(4) N1' .0178(4) .0204(4) .0187(4) .0036(3) .0063(3) .0064(3) C2' .0189(4) .0209(5) .0185(4) .0030(4) .0060(4) .0070(4) C3' .0244(5) .0258(6) .0188(5) .0032(4) .0030(4) .0049(4) C4' .0280(6) .0243(6) .0198(5) .0030(4) .0043(4) .0034(4) C4a' .0236(5) .0216(5) .0216(5) .0033(4) .0095(4) .0051(4) C5' .0294(6) .0231(6) .0285(6) .0058(5) .0127(5) .0029(5) C6' .0291(6) .0254(6) .0372(7) .0101(5) .0161(5) .0090(5) C7' .0226(5) .0287(6) .0331(6) .0089(5) .0106(5) .0119(5) C8' .0192(5) .0243(5) .0241(5) .0047(4) .0063(4) .0073(4) C8a' .0185(4) .0197(5) .0201(4) .0034(4) .0078(4) .0059(4) S .03485(16) .02177(14) .02371(14) .00516(12) -.00149(12) .00422(11) O1 .0479(6) .0324(5) .0290(5) .0068(5) .0140(5) .0040(4) O2 .0582(8) .0298(6) .0375(6) .0129(5) -.0112(5) .0088(5) O3 .0365(6) .0326(6) .0411(6) -.0000(4) -.0055(5) .0078(5) C0 .0381(7) .0348(7) .0264(6) .0097(6) .0083(5) -.0013(5) F1 .0659(7) .0470(6) .0447(6) .0158(5) .0201(5) .0235(5) F2 .0374(5) .0646(8) .0505(6) -.0069(5) .0123(5) -.0024(5) F3 .0739(8) .0597(7) .0436(6) .0205(6) .0286(6) -.0066(5) O04 .0601(16) .0422(13) .0483(14) .0167(12) .0241(13) .0208(11) C04 .0628(13) .0414(10) .0540(11) .0109(9) .0156(10) .0119(9) # 5. Molecular Geometry #---------------------- loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag #<< enter YES for value to be published Ag N01 . . 2.1320(10) ? Ag N1 . . 2.2883(10) ? Ag N1' . . 2.2983(9) ? N01 C01 . . 1.1373(16) ? C01 C02 . . 1.4556(19) ? C02 H02a . . .86(4) ? C02 H02b . . .91(3) ? C02 H02c . . .90(3) ? N1 C2 . . 1.3302(13) ? N1 C8a . . 1.3719(16) ? C2 C3 . . 1.4157(16) ? C2 C2' . . 1.4999(17) ? C3 C4 . . 1.372(2) ? C3 H3 . . .869(18) ? C4 C4a . . 1.4125(16) ? C4 H4 . . 1.007(15) ? C4a C5 . . 1.421(2) ? C4a C8a . . 1.4182(17) ? C5 C6 . . 1.3603(18) ? C5 H5 . . .992(17) ? C6 C7 . . 1.410(2) ? C6 H6 . . .91(2) ? C7 C8 . . 1.378(2) ? C7 H7 . . .899(15) ? C8 C8a . . 1.4140(15) ? C8 H8 . . .937(16) ? N1' C2' . . 1.3281(14) ? N1' C8a' . . 1.3680(16) ? C2' C3' . . 1.4148(14) ? C3' C4' . . 1.367(2) ? C3' H3' . . .911(16) ? C4' C4a' . . 1.4060(17) ? C4' H4' . . .921(16) ? C4a' C5' . . 1.420(2) ? C4a' C8a' . . 1.4221(14) ? C5' C6' . . 1.367(2) ? C5' H5' . . .913(16) ? C6' C7' . . 1.4112(18) ? C6' H6' . . .98(2) ? C7' C8' . . 1.377(2) ? C7' H7' . . .956(16) ? C8' C8a' . . 1.4208(16) ? C8' H8' . . .930(14) ? S O1 . . 1.4440(12) ? S O2 . . 1.4391(14) ? S O3 . . 1.4401(10) ? S C0 . . 1.824(2) ? C0 F1 . . 1.335(2) ? C0 F2 . . 1.3270(17) ? C0 F3 . . 1.335(2) ? O04 C04 . . 1.344(4) ? C04 C04 . '2 666' 1.511(3) ? O04 H04 . . .942 ? C04 H04a . . .951 ? C04 H04b . . .953 ? C04 H04c . . -949 ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_2 _geom_angle_site_symmetry_3 _geom_angle _geom_angle_publ_flag #<< enter YES for value to be published N01 Ag N1 . . . 144.44(4) ? N01 Ag N1' . . . 141.13(4) ? N1 Ag N1' . . . 72.51(3) ? Ag N01 C01 . . . 177.14(12) ? N01 C01 C02 . . . 179.14(19) ? C01 C02 H02a . . . 107(2) ? C01 C02 H02b . . . 111.5(16) ? C01 C02 H02c . . . 105.6(13) ? H02a C02 H02b . . . 108(3) ? H02a C02 H02c . . . 115(3) ? H02b C02 H02c . . . 110(3) ? Ag N1 C2 . . . 116.71(8) ? Ag N1 C8a . . . 123.85(7) ? C2 N1 C8a . . . 119.39(10) ? N1 C2 C3 . . . 122.11(11) ? N1 C2 C2' . . . 117.10(10) ? C3 C2 C2' . . . 120.79(9) ? C2 C3 C4 . . . 119.35(10) ? C2 C3 H3 . . . 122.1(15) ? C4 C3 H3 . . . 118.5(15) ? C3 C4 C4a . . . 119.79(11) ? C3 C4 H4 . . . 122.2(9) ? C4a C4 H4 . . . 118.0(9) ? C4 C4a C5 . . . 122.79(11) ? C4 C4a C8a . . . 117.78(12) ? C5 C4a C8a . . . 119.42(10) ? C4a C5 C6 . . . 119.89(13) ? C4a C5 H5 . . . 117.5(10) ? C6 C5 H5 . . . 122.6(10) ? C5 C6 C7 . . . 120.92(14) ? C5 C6 H6 . . . 113.8(11) ? C7 C6 H6 . . . 125.3(11) ? C6 C7 C8 . . . 120.68(12) ? C6 C7 H7 . . . 118.5(12) ? C8 C7 H7 . . . 120.8(12) ? C7 C8 C8a . . . 119.62(12) ? C7 C8 H8 . . . 122.1(9) ? C8a C8 H8 . . . 118.3(9) ? N1 C8a C4a . . . 121.57(9) ? N1 C8a C8 . . . 118.95(10) ? C4a C8a C8 . . . 119.47(12) ? Ag N1' C2' . . . 116.44(8) ? Ag N1' C8a' . . . 124.15(7) ? C2' N1' C8a' . . . 119.41(9) ? C2 C2' N1' . . . 117.16(9) ? C2 C2' C3' . . . 120.82(10) ? N1' C2' C3' . . . 122.02(11) ? C2' C3' C4' . . . 119.23(11) ? C2' C3' H3' . . . 120.1(11) ? C4' C3' H3' . . . 120.6(11) ? C3' C4' C4a' . . . 120.33(10) ? C3' C4' H4' . . . 121.1(12) ? C4a' C4' H4' . . . 118.5(12) ? C4' C4a' C5' . . . 123.42(10) ? C4' C4a' C8a' . . . 117.31(11) ? C5' C4a' C8a' . . . 119.27(10) ? C4a' C5' C6' . . . 120.45(11) ? C4a' C5' H5' . . . 116.4(12) ? C6' C5' H5' . . . 123.1(12) ? C5' C6' C7' . . . 120.34(13) ? C5' C6' H6' . . . 116.8(9) ? C7' C6' H6' . . . 122.8(9) ? C6' C7' C8' . . . 120.95(12) ? C6' C7' H7' . . . 118.2(10) ? C8' C7' H7' . . . 120.9(10) ? C7' C8' C8a' . . . 119.78(10) ? C7' C8' H8' . . . 120.2(10) ? C8a' C8' H8' . . . 119.9(10) ? N1' C8a' C4a' . . . 121.70(10) ? N1' C8a' C8' . . . 119.10(9) ? C4a' C8a' C8' . . . 119.21(11) ? O1 S O2 . . . 114.66(7) ? O1 S O3 . . . 115.32(7) ? O1 S C0 . . . 102.94(8) ? O2 S O3 . . . 115.09(7) ? O2 S C0 . . . 103.05(9) ? O3 S C0 . . . 103.29(8) ? S C0 F1 . . . 111.49(13) ? S C0 F2 . . . 111.75(12) ? S C0 F3 . . . 112.02(13) ? F1 C0 F2 . . . 107.24(14) ? F1 C0 F3 . . . 106.81(14) ? F2 C0 F3 . . . 107.24(15) ? C04 O04 H04 . . . 108.0 ? H04 O04 H04c . . . 108.7 ? O04 C04 H04a . . . 108.3 ? O04 C04 C04 . . '2 666' 114.7(2) ? O04 C04 H04b . . . 108.4 ? H04a C04 H04b . . . 109.1 ? H04a C04 H04c . . . 108.0 ? H04b C04 H04c . . . 107.9 ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion _geom_torsion_publ_flag #<< enter YES for value to be published ? ? ? ? ? ? ? ? ? ? loop_ _geom_hbond_atom_site_label_D _geom_hbond_atom_site_label_H _geom_hbond_atom_site_label_A _geom_hbond_site_symmetry_D _geom_hbond_site_symmetry_H _geom_hbond_site_symmetry_A _geom_hbond_distance_DH _geom_hbond_distance_HA _geom_hbond_distance_DA _geom_hbond_angle_DHA _geom_hbond_publ_flag #<< enter YES for value to be published ? ? ? ? ? ? ? ? ? ? ? #-------------------------------------------------------------------------- # Special items requested by author for inclusion in paper #-------------------------------------------------------------------------- loop_ _publ_manuscript_incl_extra_item _publ_manuscript_incl_extra_defn ? ? #-------------------------------------------------------------------------- # Items which are non-mandatory for Acta C submissions #-------------------------------------------------------------------------- loop_ _geom_contact_atom_site_label_1 _geom_contact_atom_site_label_2 _geom_contact_distance _geom_contact_site_symmetry_1 _geom_contact_site_symmetry_2 _geom_contact_publ_flag ? ? ? ? ? ? _atom_sites_solution_primary ? _atom_sites_solution_secondary ? _atom_sites_solution_hydrogens ? _geom_special_details ? _cell_special_details ; ? ; _exptl_special_details ; ? ; _diffrn_special_details ; ? ; _chemical_compound_source ? _chemical_name_systematic ? _chemical_name_common ? _chemical_formula_analytical ? _chemical_formula_structural ? _exptl_crystal_F_000 578 loop_ _diffrn_standard_refln_index_h _diffrn_standard_refln_index_k _diffrn_standard_refln_index_l ? ? ? loop_ _diffrn_attenuator_code _diffrn_attenuator_scale ? ? _reflns_limit_h_min 0 _reflns_limit_h_max 15 _reflns_limit_k_min -18 _reflns_limit_k_max 18 _reflns_limit_l_min -21 _reflns_limit_l_max 19 _reflns_number_observed ? _reflns_d_resolution_high .585 _reflns_d_resolution_low 9.329 _diffrn_reflns_av_sigmaI/netI .046 _diffrn_reflns_theta_min 2.18 _diffrn_reflns_reduction_process ? _diffrn_ambient_temperature 150 _diffrn_radiation_source 'sealed tube' _diffrn_radiation_monochromator graphite _diffrn_radiation_detector 'CCD area detector' _refine_ls_extinction_expression ? _refine_ls_matrix_type full _refine_ls_number_restraints 0 _refine_ls_number_constraints 0 _refine_ls_R_factor_all .039 _refine_ls_wR_factor_all .036 _refine_ls_goodness_of_fit_all 1.029 _refine_ls_shift/su_mean .0004 data_cmpnd13 _database_code_depnum_ccdc_archive 'CCDC 709099' #data_dpktf _chemical_formula_sum 'C196 H140 Ag16 F48 N32 O66 S16' _chemical_formula_moiety ? _chemical_formula_weight 7150.28 _chemical_melting_point ? _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 14.5426(8) _cell_length_b 20.273(1) _cell_length_c 21.491(1) _cell_angle_alpha 79.420(1) _cell_angle_beta 82.373(1) _cell_angle_gamma 75.450(1) _cell_volume 6003.5(5) _cell_formula_units_Z 1 _exptl_crystal_density_diffrn 1.978 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength .71073 _cell_measurement_reflns_used 8192 _cell_measurement_theta_min 2.0 _cell_measurement_theta_max 37.0 _cell_measurement_temperature 150 _exptl_absorpt_coefficient_mu 1.537 _exptl_crystal_description prism _exptl_crystal_size_max .45 _exptl_crystal_size_mid .4 _exptl_crystal_size_min .35 _exptl_crystal_size_rad ? _exptl_crystal_colour yellow _diffrn_measurement_device_type ; Bruker SMART CCD diffractometer ; _diffrn_measurement_method '\w scans' _diffrn_detector_area_resol_mean ? _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; SADABS; Sheldrick, 1996 ; _exptl_absorpt_correction_T_min .839 _exptl_absorpt_correction_T_max 1.00 _diffrn_reflns_number 114336 _reflns_number_total 58239 _reflns_Friedel_coverage 0 _reflns_number_gt 35557 _reflns_threshold_expression 'F > 4.00 sig(F )' _diffrn_reflns_theta_max 37.35 _diffrn_reflns_theta_full ? _diffrn_measured_fraction_theta_max ? _diffrn_measured_fraction_theta_full ? _diffrn_reflns_av_R_equivalents .036 _diffrn_reflns_limit_h_min -24 _diffrn_reflns_limit_h_max 24 _diffrn_reflns_limit_k_min -33 _diffrn_reflns_limit_k_max 34 _diffrn_reflns_limit_l_min 0 _diffrn_reflns_limit_l_max 36 _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% 0 _refine_ls_structure_factor_coef F _refine_ls_R_factor_gt .045 _refine_ls_wR_factor_ref .048 _refine_ls_goodness_of_fit_ref 1.205 _refine_ls_number_reflns 35557 _refine_ls_number_parameters 1684 _refine_ls_weighting_scheme calc _refine_ls_weighting_details ? _refine_ls_hydrogen_treatment noref _refine_ls_shift/su_max .004 _refine_diff_density_min -1.271 _refine_diff_density_max 2.928 _refine_ls_extinction_method ? _refine_ls_extinction_coef ? _refine_ls_abs_structure_details ? _refine_ls_abs_structure_Flack ? # 3. Information for the "methods" section #----------------------------------------- _computing_data_collection 'Siemens SMART (Siemens, 1995)' _computing_cell_refinement 'Siemens SAINT (Siemens, 1995)' _computing_data_reduction 'xtal ADDREF SORTRF' _computing_structure_solution xtal _computing_structure_refinement 'xtal CRYLSQ' _computing_molecular_graphics xtal _computing_publication_material 'xtal BONDLA CIFIO' # 4. Supplementary data for validation and tables #------------------------------------------------ loop_ _atom_type_symbol _atom_type_description _atom_type_oxidation_number _atom_type_number_in_cell _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C ? 0 196 .002 .002 'Int Tables Vol IV Tables 2.2B and 2.3.1' H ? 0 140 0 0 'Int Tables Vol IV Tables 2.2B and 2.3.1' Ag ? 0 16 -1.085 1.101 'Int Tables Vol IV Tables 2.2B and 2.3.1' F ? 0 48 .014 .01 'Int Tables Vol IV Tables 2.2B and 2.3.1' N ? 0 32 .004 .003 'Int Tables Vol IV Tables 2.2B and 2.3.1' O ? 0 66 .008 .006 'Int Tables Vol IV Tables 2.2B and 2.3.1' S ? 0 16 .11 .124 'Int Tables Vol IV Tables 2.2B and 2.3.1' loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_calc_flag _atom_site_calc_attached_atom _atom_site_occupancy _atom_site_disorder_assembly _atom_site_disorder_group Ag1 .390908(17) -.189703(13) .372996(11) .02618(15) Uani ? ? 1.00000 ? ? Ag2 .68221(2) -.141613(13) .292366(11) .03077(17) Uani ? ? 1.00000 ? ? Ag3 .976965(16) -.272991(12) .216937(11) .02384(14) Uani ? ? 1.00000 ? ? Ag4 1.207287(16) -.277715(13) -.013911(12) .02649(16) Uani ? ? 1.00000 ? ? Ag5 1.200120(17) -.346365(13) -.205900(12) .02920(16) Uani ? ? 1.00000 ? ? Ag6 1.216543(16) -.217897(12) -.401186(12) .02536(15) Uani ? ? 1.00000 ? ? Ag7 1.20668(2) -.091394(14) -.196450(12) .03237(18) Uani ? ? 1.00000 ? ? Ag8 .657898(16) -.382211(14) .281332(13) .03133(17) Uani ? ? 1.00000 ? ? S1 .17473(5) -.16636(4) .44409(4) .0254(5) Uani ? ? 1.00000 ? ? O11 .24662(18) -.13492(15) .45758(14) .043(2) Uani ? ? 1.00000 ? ? O12 .1995(2) -.20165(14) .38963(12) .041(2) Uani ? ? 1.00000 ? ? O13 .13111(18) -.20299(14) .49931(11) .036(2) Uani ? ? 1.00000 ? ? C1 .0778(3) -.0927(2) .41942(17) .035(3) Uani ? ? 1.00000 ? ? F11 .1079(2) -.04999(13) .37098(13) .058(2) Uani ? ? 1.00000 ? ? F12 .00689(15) -.11310(13) .40149(12) .048(2) Uani ? ? 1.00000 ? ? F13 .0431(2) -.05737(15) .46684(14) .070(3) Uani ? ? 1.00000 ? ? S2 .47771(6) -.04347(4) .37782(4) .0309(6) Uani ? ? 1.00000 ? ? O21 .4954(2) -.04863(17) .31107(14) .059(3) Uani ? ? 1.00000 ? ? O22 .45824(19) -.10509(13) .41673(12) .0366(19) Uani ? ? 1.00000 ? ? O23 .5390(2) -.01224(18) .4024(2) .072(3) Uani ? ? 1.00000 ? ? C2 .3620(3) .0183(2) .3831(2) .039(3) Uani ? ? 1.00000 ? ? F21 .29195(18) -.00704(14) .37120(16) .063(2) Uani ? ? 1.00000 ? ? F22 .3606(2) .07599(13) .34157(14) .064(2) Uani ? ? 1.00000 ? ? F23 .3404(2) .03702(16) .43994(13) .069(3) Uani ? ? 1.00000 ? ? S3 .93117(7) -.08906(4) .20723(4) .0309(5) Uani ? ? 1.00000 ? ? O31 .9504(2) -.14766(13) .17492(14) .045(2) Uani ? ? 1.00000 ? ? O32 .8899(3) -.02549(15) .16769(15) .063(3) Uani ? ? 1.00000 ? ? O33 .8898(3) -.0970(2) .27083(14) .068(3) Uani ? ? 1.00000 ? ? C3 1.0497(4) -.0783(2) .2139(2) .048(3) Uani ? ? 1.00000 ? ? F31 1.0989(2) -.13261(16) .25126(17) .075(3) Uani ? ? 1.00000 ? ? F32 1.0999(3) -.0741(3) .15910(16) .107(4) Uani ? ? 1.00000 ? ? F33 1.0472(3) -.02388(15) .24021(16) .075(3) Uani ? ? 1.00000 ? ? S4 1.21782(5) -.29580(4) .15801(4) .0258(5) Uani ? ? 1.00000 ? ? O41 1.15579(16) -.28926(13) .21597(11) .0325(17) Uani ? ? 1.00000 ? ? O42 1.16724(18) -.27933(16) .10132(12) .042(2) Uani ? ? 1.00000 ? ? O43 1.30085(18) -.26852(14) .15288(13) .039(2) Uani ? ? 1.00000 ? ? C4 1.2659(3) -.3885(2) .1640(2) .039(3) Uani ? ? 1.00000 ? ? F41 1.3279(2) -.40419(16) .11476(15) .067(3) Uani ? ? 1.00000 ? ? F42 1.3114(2) -.41253(13) .21639(13) .059(2) Uani ? ? 1.00000 ? ? F43 1.1969(2) -.42109(14) .16706(16) .068(3) Uani ? ? 1.00000 ? ? S5 1.15803(6) -.44493(5) -.04106(4) .0334(6) Uani ? ? 1.00000 ? ? O51 1.1562(3) -.38214(15) -.0189(2) .066(3) Uani ? ? 1.00000 ? ? O52 1.2359(2) -.4676(3) -.08564(15) .081(4) Uani ? ? 1.00000 ? ? O53 1.0660(2) -.44973(16) -.05463(13) .045(2) Uani ? ? 1.00000 ? ? C5 1.1829(3) -.5060(2) .0310(2) .044(3) Uani ? ? 1.00000 ? ? F51 1.2689(2) -.50793(16) .04794(14) .065(3) Uani ? ? 1.00000 ? ? F52 1.1189(2) -.4894(2) .07849(13) .076(3) Uani ? ? 1.00000 ? ? F53 1.1823(3) -.56898(15) .0242(2) .108(4) Uani ? ? 1.00000 ? ? S6 1.24455(5) -.41969(4) -.35889(4) .0229(5) Uani ? ? 1.00000 ? ? O61 1.2608(2) -.35214(12) -.38448(13) .038(2) Uani ? ? 1.00000 ? ? O62 1.33069(16) -.47280(12) -.35063(12) .0339(17) Uani ? ? 1.00000 ? ? O63 1.1708(2) -.42159(16) -.30781(13) .044(2) Uani ? ? 1.00000 ? ? C6 1.1963(3) -.44223(18) -.42423(17) .032(2) Uani ? ? 1.00000 ? ? F61 1.2575(2) -.44215(17) -.47614(11) .067(3) Uani ? ? 1.00000 ? ? F62 1.1774(2) -.50426(12) -.40976(12) .050(2) Uani ? ? 1.00000 ? ? F63 1.1160(2) -.39780(15) -.43940(16) .073(3) Uani ? ? 1.00000 ? ? S7 .36679(7) .14495(5) .08756(4) .0360(6) Uani ? ? 1.00000 ? ? O71 .4639(2) .15346(16) .06954(15) .054(2) Uani ? ? 1.00000 ? ? O72 .2949(2) .20498(16) .06827(14) .053(2) Uani ? ? 1.00000 ? ? O73 .3524(3) .08066(16) .07857(14) .057(3) Uani ? ? 1.00000 ? ? C7 .3592(3) .1376(2) .17346(18) .039(3) Uani ? ? 1.00000 ? ? F71 .27260(18) .12741(15) .19898(12) .057(2) Uani ? ? 1.00000 ? ? F72 .42398(18) .08575(14) .19916(11) .053(2) Uani ? ? 1.00000 ? ? F73 .3662(2) .19508(14) .19263(14) .062(2) Uani ? ? 1.00000 ? ? S8 .78878(7) -.40996(5) .63210(5) .0406(7) Uani ? ? 1.00000 ? ? O81 .8195(3) -.35405(16) .59035(19) .069(3) Uani ? ? 1.00000 ? ? O82 .8094(4) -.4214(2) .69680(18) .093(4) Uani ? ? 1.00000 ? ? O83 .6955(2) -.4166(2) .62266(18) .076(3) Uani ? ? 1.00000 ? ? C8 .8658(4) -.4849(2) .6012(2) .051(4) Uani ? ? 1.00000 ? ? F81 .8489(3) -.4823(2) .54054(16) .104(4) Uani ? ? 1.00000 ? ? F82 .9557(2) -.48764(19) .6019(2) .096(4) Uani ? ? 1.00000 ? ? F83 .8510(3) -.54310(15) .63373(17) .085(3) Uani ? ? 1.00000 ? ? N11 .46118(17) -.27965(13) .44681(12) .0228(16) Uani ? ? 1.00000 ? ? C12 .5567(2) -.29605(16) .44724(14) .0237(19) Uani ? ? 1.00000 ? ? C121 .6068(2) -.24563(15) .40516(14) .0224(18) Uani ? ? 1.00000 ? ? O121 .58510(16) -.22490(12) .35101(10) .0270(15) Uani ? ? 1.00000 ? ? C13 .6058(2) -.35580(18) .48204(18) .035(2) Uani ? ? 1.00000 ? ? C14 .5543(3) -.4005(2) .5189(2) .042(3) Uani ? ? 1.00000 ? ? C15 .4561(3) -.3832(2) .52089(18) .037(3) Uani ? ? 1.00000 ? ? C16 .4120(2) -.32242(17) .48355(16) .029(2) Uani ? ? 1.00000 ? ? N11' .72796(18) -.17954(13) .38857(12) .0238(16) Uani ? ? 1.00000 ? ? C12' .6800(2) -.21989(15) .43102(14) .0215(17) Uani ? ? 1.00000 ? ? C13' .6962(2) -.23441(17) .49458(15) .028(2) Uani ? ? 1.00000 ? ? C14' .7633(3) -.2070(2) .51540(17) .035(2) Uani ? ? 1.00000 ? ? C15' .8136(3) -.16745(19) .47203(18) .034(2) Uani ? ? 1.00000 ? ? C16' .7940(2) -.15520(17) .40864(17) .031(2) Uani ? ? 1.00000 ? ? N21 .3708(2) -.15154(14) .26864(13) .0269(18) Uani ? ? 1.00000 ? ? C22 .4300(2) -.18243(17) .22314(15) .025(2) Uani ? ? 1.00000 ? ? C221 .4870(2) -.25464(17) .24003(14) .025(2) Uani ? ? 1.00000 ? ? O221 .56719(17) -.27127(14) .21493(12) .0369(18) Uani ? ? 1.00000 ? ? C23 .4420(3) -.1502(2) .16050(17) .035(3) Uani ? ? 1.00000 ? ? C24 .3885(3) -.0830(2) .14443(18) .042(3) Uani ? ? 1.00000 ? ? C25 .3263(3) -.05206(19) .1900(2) .041(3) Uani ? ? 1.00000 ? ? C26 .3192(3) -.08723(18) .25145(18) .036(3) Uani ? ? 1.00000 ? ? N21' .50485(17) -.36419(13) .31088(13) .0235(16) Uani ? ? 1.00000 ? ? C22' .4423(2) -.30615(15) .28614(14) .0214(18) Uani ? ? 1.00000 ? ? C23' .3451(2) -.29727(15) .29970(15) .0226(18) Uani ? ? 1.00000 ? ? C24' .3095(2) -.34850(17) .34030(17) .029(2) Uani ? ? 1.00000 ? ? C25' .3720(2) -.40634(18) .36633(18) .034(2) Uani ? ? 1.00000 ? ? C26' .4694(2) -.41251(16) .35049(16) .029(2) Uani ? ? 1.00000 ? ? N31 .66523(18) -.10026(13) .19175(12) .0239(16) Uani ? ? 1.00000 ? ? C32 .7085(2) -.13799(15) .14600(14) .0211(18) Uani ? ? 1.00000 ? ? C321 .7687(2) -.20837(15) .16851(14) .0221(18) Uani ? ? 1.00000 ? ? O321 .77866(17) -.22892(12) .22476(10) .0297(16) Uani ? ? 1.00000 ? ? C33 .7008(2) -.11175(17) .08185(15) .027(2) Uani ? ? 1.00000 ? ? C34 .6467(3) -.04494(18) .06496(15) .032(2) Uani ? ? 1.00000 ? ? C35 .6036(3) -.00670(18) .11163(17) .033(2) Uani ? ? 1.00000 ? ? C36 .6140(2) -.03638(17) .17509(16) .031(2) Uani ? ? 1.00000 ? ? N31' .91330(17) -.28268(12) .12907(11) .0209(15) Uani ? ? 1.00000 ? ? C32' .8202(2) -.25408(15) .12129(14) .0211(18) Uani ? ? 1.00000 ? ? C33' .7733(2) -.26804(17) .07509(16) .028(2) Uani ? ? 1.00000 ? ? C34' .8256(3) -.31243(19) .03380(16) .033(2) Uani ? ? 1.00000 ? ? C35' .9208(2) -.34071(18) .04012(16) .031(2) Uani ? ? 1.00000 ? ? C36' .9626(2) -.32458(16) .08837(15) .024(2) Uani ? ? 1.00000 ? ? N41 .97462(17) -.30329(12) .32421(11) .0205(15) Uani ? ? 1.00000 ? ? C42 .9122(2) -.33673(14) .36024(14) .0201(17) Uani ? ? 1.00000 ? ? C421 .8426(2) -.36016(14) .32875(13) .0196(17) Uani ? ? 1.00000 ? ? O421 .75938(15) -.34983(12) .35125(11) .0264(15) Uani ? ? 1.00000 ? ? C43 .9075(2) -.35029(16) .42636(14) .024(2) Uani ? ? 1.00000 ? ? C44 .9708(2) -.32924(18) .45680(15) .029(2) Uani ? ? 1.00000 ? ? C45 1.0349(2) -.29498(18) .42030(15) .028(2) Uani ? ? 1.00000 ? ? C46 1.0338(2) -.28169(16) .35468(15) .024(2) Uani ? ? 1.00000 ? ? N41' .80775(17) -.40845(12) .24228(12) .0217(16) Uani ? ? 1.00000 ? ? C42' .8764(2) -.39945(14) .27439(13) .0198(17) Uani ? ? 1.00000 ? ? C43' .9725(2) -.42831(15) .25996(15) .0233(19) Uani ? ? 1.00000 ? ? C44' .9993(2) -.46667(16) .21066(16) .027(2) Uani ? ? 1.00000 ? ? C45' .9296(2) -.47415(16) .17658(16) .028(2) Uani ? ? 1.00000 ? ? C46' .8350(2) -.44441(16) .19422(15) .026(2) Uani ? ? 1.00000 ? ? N51 1.35815(19) -.32155(15) -.05919(13) .0283(19) Uani ? ? 1.00000 ? ? C52 1.4083(2) -.28472(18) -.10294(16) .029(2) Uani ? ? 1.00000 ? ? C521 1.3646(2) -.20881(19) -.12146(16) .033(2) Uani ? ? 1.00000 ? ? O521 1.3795(2) -.18206(17) -.17615(13) .051(2) Uani ? ? 1.00000 ? ? C53 1.4953(3) -.3138(2) -.13352(18) .037(3) Uani ? ? 1.00000 ? ? C54 1.5333(3) -.3837(2) -.11880(19) .040(3) Uani ? ? 1.00000 ? ? C55 1.4817(3) -.4224(2) -.0744(2) .039(3) Uani ? ? 1.00000 ? ? C56 1.3961(3) -.39018(19) -.04607(17) .034(2) Uani ? ? 1.00000 ? ? N51' 1.2350(2) -.11493(14) -.09533(13) .0266(18) Uani ? ? 1.00000 ? ? C52' 1.3050(2) -.16828(16) -.07291(15) .026(2) Uani ? ? 1.00000 ? ? C53' 1.3234(2) -.18275(18) -.00946(16) .029(2) Uani ? ? 1.00000 ? ? C54' 1.2686(3) -.14115(19) .03245(16) .035(3) Uani ? ? 1.00000 ? ? C55' 1.1967(3) -.08689(18) .01027(17) .037(3) Uani ? ? 1.00000 ? ? C56' 1.1817(3) -.07552(17) -.05386(17) .034(2) Uani ? ? 1.00000 ? ? N61 1.05646(18) -.20491(13) -.02106(12) .0228(16) Uani ? ? 1.00000 ? ? C62 1.0120(2) -.19416(15) -.07456(14) .0235(19) Uani ? ? 1.00000 ? ? C621 1.0586(2) -.24345(15) -.12033(14) .0228(18) Uani ? ? 1.00000 ? ? O621 1.14485(16) -.25492(13) -.13277(11) .0299(16) Uani ? ? 1.00000 ? ? C63 .9317(2) -.14215(17) -.08626(16) .031(2) Uani ? ? 1.00000 ? ? C64 .8929(3) -.10017(18) -.04054(18) .035(2) Uani ? ? 1.00000 ? ? C65 .9345(3) -.11277(17) .01565(18) .034(2) Uani ? ? 1.00000 ? ? C66 1.0164(2) -.16561(17) .02389(16) .028(2) Uani ? ? 1.00000 ? ? N61' 1.04417(17) -.31967(13) -.19108(12) .0232(16) Uani ? ? 1.00000 ? ? C62' .9984(2) -.27945(15) -.14729(13) .0217(18) Uani ? ? 1.00000 ? ? C63' .9025(2) -.27500(17) -.12640(15) .027(2) Uani ? ? 1.00000 ? ? C64' .8517(2) -.31105(18) -.15261(17) .031(2) Uani ? ? 1.00000 ? ? C65' .8979(2) -.35041(17) -.19866(17) .030(2) Uani ? ? 1.00000 ? ? C66' .9941(2) -.35353(16) -.21617(15) .027(2) Uani ? ? 1.00000 ? ? N71 1.35258(17) -.38941(13) -.22721(12) .0228(16) Uani ? ? 1.00000 ? ? C72 1.4059(2) -.35488(15) -.27171(14) .0215(18) Uani ? ? 1.00000 ? ? C721 1.3570(2) -.28184(16) -.29611(14) .0238(19) Uani ? ? 1.00000 ? ? O721 1.27448(16) -.25699(12) -.27910(11) .0317(16) Uani ? ? 1.00000 ? ? C73 1.4970(2) -.38572(17) -.29486(15) .027(2) Uani ? ? 1.00000 ? ? C74 1.5368(2) -.45433(17) -.27085(16) .030(2) Uani ? ? 1.00000 ? ? C75 1.4827(2) -.48938(17) -.22514(16) .029(2) Uani ? ? 1.00000 ? ? C76 1.3910(2) -.45543(16) -.20484(15) .026(2) Uani ? ? 1.00000 ? ? N71' 1.36487(17) -.20783(12) -.39704(12) .0208(15) Uani ? ? 1.00000 ? ? C72' 1.4104(2) -.23827(16) -.34457(15) .0238(19) Uani ? ? 1.00000 ? ? C73' 1.4967(3) -.2262(2) -.33482(17) .035(3) Uani ? ? 1.00000 ? ? C74' 1.5370(3) -.1809(2) -.3792(2) .040(3) Uani ? ? 1.00000 ? ? C75' 1.4917(2) -.15025(17) -.43327(17) .030(2) Uani ? ? 1.00000 ? ? C76' 1.4064(2) -.16556(15) -.44070(15) .0235(19) Uani ? ? 1.00000 ? ? N81 1.06357(18) -.20839(14) -.35590(12) .0241(17) Uani ? ? 1.00000 ? ? C82 1.0179(2) -.16755(16) -.31332(14) .0242(19) Uani ? ? 1.00000 ? ? C821 1.0732(2) -.12814(16) -.28631(14) .0242(19) Uani ? ? 1.00000 ? ? O821 1.06148(18) -.12655(13) -.22942(11) .0329(18) Uani ? ? 1.00000 ? ? C83 .9227(2) -.1640(2) -.29034(17) .033(2) Uani ? ? 1.00000 ? ? C84 .8738(2) -.2047(2) -.31193(18) .038(3) Uani ? ? 1.00000 ? ? C85 .9214(3) -.2487(2) -.35335(18) .036(3) Uani ? ? 1.00000 ? ? C86 1.0157(2) -.24864(18) -.37482(16) .030(2) Uani ? ? 1.00000 ? ? N81' 1.2091(2) -.07587(13) -.30117(12) .0259(17) Uani ? ? 1.00000 ? ? C82' 1.1405(2) -.09073(15) -.32911(14) .0220(18) Uani ? ? 1.00000 ? ? C83' 1.1290(2) -.06976(16) -.39381(15) .026(2) Uani ? ? 1.00000 ? ? C84' 1.1913(2) -.03324(17) -.43107(15) .029(2) Uani ? ? 1.00000 ? ? C85' 1.2637(2) -.02018(17) -.40272(16) .030(2) Uani ? ? 1.00000 ? ? C86' 1.2697(2) -.04253(17) -.33789(16) .029(2) Uani ? ? 1.00000 ? ? O91 .4596(2) .24859(15) -.04715(14) .047(2) Uani ? ? 1.00000 ? ? C91 .4369(3) .3173(2) -.0355(2) .050(4) Uani ? ? 1.00000 ? ? C92 .4335(4) .3658(3) -.0976(3) .071(5) Uani ? ? 1.00000 ? ? H13 .67335 -.36608 .48078 .04400 Uiso ? ? 1.00000 ? ? H14 .58634 -.44245 .54248 .05200 Uiso ? ? 1.00000 ? ? H15 .41923 -.41210 .54706 .04600 Uiso ? ? 1.00000 ? ? H16 .34448 -.31090 .48422 .03600 Uiso ? ? 1.00000 ? ? H13' .66197 -.26283 .52378 .03500 Uiso ? ? 1.00000 ? ? H14' .77412 -.21562 .55910 .04400 Uiso ? ? 1.00000 ? ? H15' .86060 -.14890 .48493 .04200 Uiso ? ? 1.00000 ? ? H16' .82926 -.12838 .37840 .03800 Uiso ? ? 1.00000 ? ? H23 .48512 -.17316 .12978 .04400 Uiso ? ? 1.00000 ? ? H24 .39522 -.05898 .10237 .05200 Uiso ? ? 1.00000 ? ? H25 .28822 -.00676 .17949 .05200 Uiso ? ? 1.00000 ? ? H26 .27612 -.06504 .28266 .04500 Uiso ? ? 1.00000 ? ? H23' .30285 -.25653 .28149 .02800 Uiso ? ? 1.00000 ? ? H24' .24263 -.34352 .34989 .03600 Uiso ? ? 1.00000 ? ? H25' .34926 -.44174 .39478 .04200 Uiso ? ? 1.00000 ? ? H26' .51242 -.45283 .36862 .03600 Uiso ? ? 1.00000 ? ? H33 .73184 -.13888 .05012 .03400 Uiso ? ? 1.00000 ? ? H34 .63988 -.02615 .02149 .04000 Uiso ? ? 1.00000 ? ? H35 .56728 .03917 .10107 .04100 Uiso ? ? 1.00000 ? ? H36 .58346 -.01008 .20751 .03900 Uiso ? ? 1.00000 ? ? H33' .70740 -.24799 .07155 .03500 Uiso ? ? 1.00000 ? ? H34' .79550 -.32306 .00149 .04200 Uiso ? ? 1.00000 ? ? H35' .95753 -.37068 .01212 .03800 Uiso ? ? 1.00000 ? ? H36' 1.02850 -.34400 .09261 .03100 Uiso ? ? 1.00000 ? ? H43 .86181 -.37352 .45009 .03000 Uiso ? ? 1.00000 ? ? H44 .97000 -.33821 .50181 .03600 Uiso ? ? 1.00000 ? ? H45 1.07969 -.28054 .43996 .03500 Uiso ? ? 1.00000 ? ? H46 1.07660 -.25629 .33032 .03000 Uiso ? ? 1.00000 ? ? H43' 1.01937 -.42179 .28365 .02900 Uiso ? ? 1.00000 ? ? H44' 1.06455 -.48744 .20051 .03400 Uiso ? ? 1.00000 ? ? H45' .94589 -.49911 .14178 .03500 Uiso ? ? 1.00000 ? ? H46' .78712 -.44998 .17081 .03200 Uiso ? ? 1.00000 ? ? H53 1.52832 -.28592 -.16427 .04700 Uiso ? ? 1.00000 ? ? H54 1.59320 -.40471 -.13855 .05000 Uiso ? ? 1.00000 ? ? H55 1.50537 -.47074 -.06361 .04900 Uiso ? ? 1.00000 ? ? H56 1.36165 -.41746 -.01570 .04200 Uiso ? ? 1.00000 ? ? H53' 1.37308 -.22074 .00493 .03700 Uiso ? ? 1.00000 ? ? H54' 1.28045 -.14988 .07597 .04300 Uiso ? ? 1.00000 ? ? H55' 1.15790 -.05770 .03824 .04600 Uiso ? ? 1.00000 ? ? H56' 1.13156 -.03826 -.06891 .04200 Uiso ? ? 1.00000 ? ? H63 .90331 -.13517 -.12502 .03800 Uiso ? ? 1.00000 ? ? H64 .83845 -.06332 -.04793 .04400 Uiso ? ? 1.00000 ? ? H65 .90791 -.08588 .04831 .04200 Uiso ? ? 1.00000 ? ? H66 1.04500 -.17419 .06273 .03500 Uiso ? ? 1.00000 ? ? H63' .87220 -.24769 -.09467 .03400 Uiso ? ? 1.00000 ? ? H64' .78625 -.30868 -.13910 .03900 Uiso ? ? 1.00000 ? ? H65' .86441 -.37483 -.21792 .03700 Uiso ? ? 1.00000 ? ? H66' 1.02574 -.38103 -.24748 .03300 Uiso ? ? 1.00000 ? ? H73 1.53202 -.36045 -.32678 .03300 Uiso ? ? 1.00000 ? ? H74 1.59949 -.47637 -.28558 .03700 Uiso ? ? 1.00000 ? ? H75 1.50782 -.53612 -.20780 .03600 Uiso ? ? 1.00000 ? ? H76 1.35412 -.48014 -.17374 .03300 Uiso ? ? 1.00000 ? ? H73' 1.52769 -.24900 -.29790 .04400 Uiso ? ? 1.00000 ? ? H74' 1.59511 -.17101 -.37276 .05000 Uiso ? ? 1.00000 ? ? H75' 1.51832 -.11919 -.46480 .03800 Uiso ? ? 1.00000 ? ? H76' 1.37618 -.14519 -.47844 .03800 Uiso ? ? 1.00000 ? ? H83 .89194 -.13436 -.26054 .04100 Uiso ? ? 1.00000 ? ? H84 .80830 -.20222 -.29823 .04800 Uiso ? ? 1.00000 ? ? H85 .89024 -.27865 -.36713 .04500 Uiso ? ? 1.00000 ? ? H86 1.04778 -.27845 -.40422 .03800 Uiso ? ? 1.00000 ? ? H83' 1.07945 -.08027 -.41208 .03200 Uiso ? ? 1.00000 ? ? H84' 1.18433 -.01760 -.47502 .03700 Uiso ? ? 1.00000 ? ? H85' 1.30834 .00358 -.42708 .03700 Uiso ? ? 1.00000 ? ? H86' 1.31966 -.03357 -.31878 .03700 Uiso ? ? 1.00000 ? ? H91 .45470 .22122 .00001 .08100 Uiso ? ? 1.00000 ? ? H91a .37598 .32657 -.01184 .06500 Uiso ? ? 1.00000 ? ? H91b .48354 .32371 -.01161 .06500 Uiso ? ? 1.00000 ? ? H92a .49834 .34710 -.12198 .11526 Uiso ? ? 1.00000 ? ? H92b .37764 .36313 -.12009 .11526 Uiso ? ? 1.00000 ? ? H92c .42525 .41203 -.08870 .11000 Uiso ? ? 1.00000 ? ? loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 Ag1 .02343(10) .02876(12) .02473(11) -.00239(9) -.00491(8) -.00322(9) Ag2 .04329(14) .02778(12) .01743(10) -.00656(10) .00362(9) -.00077(9) Ag3 .02370(10) .02510(11) .02183(10) -.00326(8) -.00595(8) -.00198(8) Ag4 .02124(10) .02745(12) .03044(12) -.00468(9) -.00178(9) -.00547(9) Ag5 .01935(10) .02933(12) .03362(12) .00064(9) .00615(9) -.00629(10) Ag6 .01825(10) .02600(11) .02992(12) -.00307(8) -.00287(8) -.00193(9) Ag7 .04523(15) .02792(12) .02367(11) -.00536(11) -.01261(10) -.00094(9) Ag8 .01641(10) .03756(14) .04157(14) -.00241(9) -.00322(9) -.01514(11) S1 .0201(3) .0279(4) .0272(4) -.0036(3) -.0017(3) -.0048(3) O11 .0288(13) .0429(15) .0619(18) -.0130(11) -.0166(12) -.0033(13) O12 .0420(15) .0451(16) .0304(13) .0014(12) .0064(11) -.0132(11) O13 .0417(14) .0473(15) .0225(11) -.0179(12) -.0046(10) .0005(10) C1 .0329(17) .0357(19) .0351(18) -.0007(14) -.0113(14) -.0099(15) F11 .0612(17) .0438(14) .0645(17) -.0146(12) -.0229(13) .0190(12) F12 .0281(11) .0635(16) .0536(14) -.0088(10) -.0186(10) -.0059(12) F13 .0703(19) .0685(19) .0622(17) .0353(15) -.0291(14) -.0397(15) S2 .0319(4) .0281(4) .0333(4) -.0121(3) .0067(3) -.0063(3) O21 .072(2) .0514(19) .0325(15) .0063(16) .0204(14) .0018(13) O22 .0439(15) .0326(13) .0325(13) -.0129(11) .0015(11) -.0006(10) O23 .0448(18) .053(2) .132(4) -.0201(16) -.021(2) -.030(2) C2 .039(2) .034(2) .047(2) -.0131(16) .0075(16) -.0169(17) F21 .0411(14) .0517(16) .102(2) -.0081(12) -.0141(14) -.0264(16) F22 .073(2) .0320(13) .077(2) -.0030(12) -.0044(15) .0007(13) F23 .0688(19) .076(2) .0549(17) .0076(15) .0054(14) -.0372(15) S3 .0450(5) .0222(4) .0205(3) .0013(3) -.0050(3) -.0021(3) O31 .0629(19) .0262(13) .0464(16) -.0037(12) -.0135(14) -.0099(12) O32 .101(3) .0291(15) .0508(18) .0155(16) -.0371(18) -.0060(13) O33 .072(2) .104(3) .0283(15) -.025(2) .0074(15) -.0088(17) C3 .066(3) .046(2) .039(2) -.022(2) -.004(2) -.0086(18) F31 .0638(19) .0552(18) .103(3) .0047(14) -.0373(17) -.0132(17) F32 .097(3) .186(4) .059(2) -.085(3) .0232(19) -.026(2) F33 .107(3) .0473(16) .086(2) -.0252(16) -.040(2) -.0163(15) S4 .0210(3) .0328(4) .0220(3) -.0042(3) -.0031(3) -.0020(3) O41 .0252(11) .0417(14) .0264(11) -.0009(10) .0002(9) -.0058(10) O42 .0345(13) .0648(19) .0250(12) -.0038(13) -.0113(10) -.0043(12) O43 .0352(13) .0459(16) .0401(14) -.0212(12) -.0050(11) .0010(12) C4 .0295(17) .037(2) .053(2) -.0018(15) -.0066(16) -.0153(17) F41 .0505(16) .073(2) .078(2) .0022(14) .0097(14) -.0448(16) F42 .0613(17) .0375(13) .0665(17) .0145(12) -.0240(13) -.0022(12) F43 .0580(17) .0485(16) .109(3) -.0273(13) -.0055(16) -.0228(16) S5 .0323(4) .0374(5) .0292(4) -.0103(4) .0042(3) -.0042(3) O51 .067(2) .0282(15) .110(3) -.0206(15) -.016(2) -.0077(17) O52 .0426(18) .156(4) .0355(17) -.012(2) .0158(14) -.024(2) O53 .0392(15) .062(2) .0370(14) -.0115(13) -.0007(11) -.0186(13) C5 .052(2) .031(2) .048(2) -.0108(17) -.0066(19) -.0034(17) F51 .0516(16) .073(2) .0654(18) -.0096(14) -.0221(13) .0086(15) F52 .0645(19) .124(3) .0371(14) -.0320(19) .0082(13) .0006(16) F53 .162(4) .0271(15) .143(4) -.030(2) -.055(3) .0057(18) S6 .0215(3) .0198(3) .0249(3) -.0007(3) -.0012(3) -.0039(3) O61 .0462(15) .0192(11) .0480(15) -.0075(10) -.0085(12) -.0018(10) O62 .0263(11) .0276(12) .0428(14) .0040(9) -.0091(10) -.0028(10) O63 .0352(14) .0556(18) .0398(15) -.0093(13) .0121(11) -.0146(13) C6 .0330(17) .0311(17) .0349(18) -.0107(14) -.0080(14) -.0013(14) F61 .088(2) .101(2) .0291(12) -.0572(19) .0059(12) -.0178(14) F62 .0722(17) .0393(13) .0505(14) -.0334(12) -.0153(12) -.0021(11) F63 .0684(19) .0541(17) .098(2) .0053(14) -.0604(17) -.0055(16) S7 .0328(4) .0334(4) .0309(4) .0041(3) -.0004(3) .0041(3) O71 .0298(14) .0565(19) .0545(18) .0037(13) .0097(12) .0202(15) O72 .0343(14) .0528(18) .0471(17) .0175(13) .0009(12) .0134(14) O73 .095(3) .0475(18) .0333(15) -.0269(18) -.0068(16) -.0048(13) C7 .042(2) .0328(19) .037(2) -.0023(16) -.0008(16) -.0030(15) F71 .0470(15) .0695(18) .0488(15) -.0131(13) .0170(11) -.0069(13) F72 .0491(14) .0584(16) .0336(12) .0098(12) -.0049(10) .0045(11) F73 .080(2) .0496(16) .0644(18) -.0199(14) -.0054(15) -.0235(14) S8 .0412(5) .0426(5) .0373(5) -.0107(4) -.0082(4) .0008(4) O81 .083(3) .0336(16) .087(3) -.0210(17) -.009(2) .0105(17) O82 .156(4) .075(3) .050(2) -.006(3) -.039(2) -.019(2) O83 .0279(15) .115(3) .076(3) -.0158(18) -.0015(15) .007(2) C8 .065(3) .039(2) .053(3) -.020(2) -.006(2) -.004(2) F81 .179(4) .085(3) .0492(19) -.023(3) -.020(2) -.0197(18) F82 .058(2) .080(2) .127(3) .0090(18) -.003(2) .002(2) F83 .126(3) .0428(16) .085(2) -.0267(18) -.030(2) .0128(16) N11 .0202(11) .0235(12) .0236(12) -.0039(9) .0006(9) -.0039(9) C12 .0231(13) .0211(13) .0242(14) -.0030(11) -.0025(11) .0006(11) C121 .0193(12) .0204(13) .0240(13) -.0004(10) -.0001(10) -.0020(10) O121 .0261(11) .0293(12) .0232(10) -.0053(9) -.0019(8) .0005(9) C13 .0235(15) .0287(17) .046(2) -.0056(13) -.0050(14) .0111(15) C14 .037(2) .0320(18) .049(2) -.0088(15) -.0075(16) .0158(16) C15 .038(2) .0341(18) .0372(19) -.0160(15) .0004(15) .0064(15) C16 .0241(14) .0298(16) .0320(16) -.0087(12) .0008(12) -.0029(13) N11' .0243(12) .0210(12) .0234(12) -.0032(10) .0016(9) -.0027(9) C12' .0198(12) .0184(12) .0218(13) .0008(10) -.0004(10) -.0003(10) C13' .0291(15) .0296(16) .0228(14) -.0051(13) -.0033(12) .0025(12) C14' .0378(18) .0352(18) .0295(17) -.0052(15) -.0094(14) .0012(14) C15' .0320(17) .0324(18) .0393(19) -.0093(14) -.0083(14) -.0044(15) C16' .0282(16) .0275(16) .0356(17) -.0080(13) .0015(13) -.0043(13) N21 .0318(14) .0227(12) .0279(13) -.0073(11) -.0099(11) -.0020(10) C22 .0258(14) .0272(15) .0256(14) -.0113(12) -.0060(11) -.0007(12) C221 .0238(14) .0296(15) .0207(13) -.0058(12) -.0051(11) -.0027(11) O221 .0280(12) .0463(15) .0297(12) -.0052(11) .0023(10) .0030(11) C23 .043(2) .0360(19) .0282(16) -.0162(16) -.0064(14) .0028(14) C24 .056(2) .039(2) .0340(19) -.0218(18) -.0193(17) .0104(16) C25 .055(2) .0248(17) .045(2) -.0137(16) -.0203(18) .0074(15) C26 .044(2) .0237(16) .041(2) -.0042(14) -.0142(16) -.0059(14) N21' .0186(11) .0209(12) .0305(13) -.0001(9) -.0038(9) -.0077(10) C22' .0201(12) .0221(13) .0231(13) -.0035(10) -.0058(10) -.0058(11) C23' .0183(12) .0206(13) .0289(14) -.0023(10) -.0057(11) -.0043(11) C24' .0191(13) .0244(15) .0408(18) -.0032(11) .0001(12) -.0050(13) C25' .0288(16) .0243(16) .043(2) -.0045(13) .0013(14) .0007(14) C26' .0261(15) .0218(14) .0352(17) .0015(12) -.0033(13) -.0034(12) N31 .0244(12) .0227(12) .0215(11) -.0011(10) .0017(9) -.0042(9) C32 .0176(12) .0223(13) .0216(13) -.0016(10) .0006(10) -.0045(10) C321 .0198(12) .0212(13) .0238(13) -.0011(10) -.0030(10) -.0039(11) O321 .0328(12) .0287(12) .0214(10) .0032(9) -.0035(9) -.0015(9) C33 .0271(15) .0272(15) .0224(14) .0004(12) -.0009(11) -.0040(12) C34 .0344(17) .0322(17) .0221(14) .0025(14) -.0034(12) .0011(12) C35 .0329(17) .0252(16) .0322(17) .0049(13) -.0007(13) -.0014(13) C36 .0316(16) .0253(15) .0291(16) .0035(13) .0045(13) -.0045(13) N31' .0211(11) .0193(11) .0205(11) -.0027(9) -.0031(9) -.0004(9) C32' .0198(12) .0207(13) .0212(13) -.0010(10) -.0020(10) -.0041(10) C33' .0234(14) .0291(16) .0316(16) .0010(12) -.0084(12) -.0100(13) C34' .0378(18) .0349(18) .0308(16) -.0043(14) -.0112(14) -.0148(14) C35' .0318(16) .0293(16) .0301(16) -.0022(13) -.0013(13) -.0109(13) C36' .0226(13) .0223(14) .0263(14) -.0015(11) -.0011(11) -.0041(11) N41 .0194(11) .0199(11) .0216(11) -.0037(9) -.0029(9) -.0024(9) C42 .0177(12) .0179(12) .0233(13) -.0009(10) -.0014(10) -.0041(10) C421 .0186(12) .0174(12) .0214(12) -.0018(10) -.0015(10) -.0024(10) O421 .0181(9) .0308(12) .0302(11) -.0041(8) .0016(8) -.0092(9) C43 .0231(13) .0260(14) .0214(13) -.0034(11) -.0005(11) -.0023(11) C44 .0311(16) .0345(17) .0208(14) -.0053(13) -.0066(12) -.0034(12) C45 .0286(15) .0313(16) .0273(15) -.0066(13) -.0075(12) -.0076(13) C46 .0227(13) .0236(14) .0265(14) -.0068(11) -.0030(11) -.0049(11) N41' .0202(11) .0178(11) .0271(12) -.0054(9) -.0010(9) -.0032(9) C42' .0203(12) .0165(12) .0218(13) -.0041(10) -.0012(10) -.0017(10) C43' .0178(12) .0209(13) .0303(15) -.0038(10) .0012(11) -.0049(11) C44' .0226(14) .0239(14) .0333(16) -.0042(11) .0061(12) -.0093(12) C45' .0326(16) .0217(14) .0296(15) -.0078(12) .0055(12) -.0077(12) C46' .0304(15) .0244(14) .0264(14) -.0115(12) -.0032(12) -.0054(12) N51 .0241(12) .0309(14) .0305(14) -.0061(11) -.0046(10) -.0049(11) C52 .0229(14) .0349(17) .0290(15) -.0048(13) -.0050(12) -.0027(13) C521 .0263(15) .0372(18) .0280(16) -.0028(13) -.0029(12) .0051(14) O521 .0446(16) .061(2) .0300(14) .0037(14) .0040(12) .0109(13) C53 .0273(16) .047(2) .0336(18) -.0037(15) .0016(14) -.0060(16) C54 .0297(17) .049(2) .039(2) .0020(16) -.0022(15) -.0146(17) C55 .037(2) .035(2) .044(2) -.0000(15) -.0081(16) -.0133(16) C56 .0315(17) .0325(18) .0369(18) -.0068(14) -.0038(14) -.0068(14) N51' .0322(14) .0220(12) .0264(13) -.0083(10) -.0076(10) .0007(10) C52' .0269(14) .0261(15) .0236(14) -.0090(12) -.0051(11) .0042(11) C53' .0314(16) .0319(17) .0278(15) -.0132(13) -.0108(12) .0023(13) C54' .051(2) .0326(18) .0265(16) -.0201(16) -.0114(15) .0006(13) C55' .060(2) .0259(16) .0294(17) -.0147(16) -.0034(16) -.0077(13) C56' .046(2) .0223(15) .0325(17) -.0049(14) -.0084(15) -.0049(13) N61 .0228(12) .0208(12) .0245(12) -.0051(9) .0007(9) -.0049(9) C62 .0241(13) .0208(13) .0243(14) -.0035(11) .0016(11) -.0053(11) C621 .0214(13) .0217(13) .0215(13) .0004(10) -.0015(10) -.0013(10) O621 .0217(10) .0371(13) .0284(11) -.0003(9) -.0005(9) -.0094(10) C63 .0313(16) .0247(15) .0296(16) .0053(12) -.0030(13) -.0036(12) C64 .0366(18) .0231(16) .041(2) .0055(13) -.0018(15) -.0093(14) C65 .0370(18) .0231(15) .0400(19) -.0032(13) .0027(15) -.0128(14) C66 .0306(16) .0258(15) .0298(16) -.0081(12) -.0007(12) -.0080(12) N61' .0206(11) .0220(12) .0225(12) .0010(9) .0008(9) -.0024(9) C62' .0218(13) .0191(13) .0195(12) .0030(10) -.0019(10) -.0014(10) C63' .0236(14) .0253(15) .0277(15) .0023(11) .0021(11) -.0045(12) C64' .0186(13) .0303(16) .0398(18) -.0009(12) .0002(12) -.0036(14) C65' .0268(15) .0272(16) .0345(17) -.0035(12) -.0051(13) -.0045(13) C66' .0268(15) .0216(14) .0282(15) -.0009(11) .0003(12) -.0047(12) N71 .0198(11) .0236(12) .0222(11) -.0015(9) -.0011(9) -.0023(9) C72 .0214(13) .0203(13) .0206(13) -.0014(10) -.0011(10) -.0028(10) C721 .0223(13) .0232(14) .0242(14) -.0023(11) -.0044(11) -.0018(11) O721 .0245(11) .0279(12) .0348(13) .0013(9) .0020(9) .0014(10) C73 .0199(13) .0282(15) .0264(15) -.0014(11) .0011(11) .0012(12) C74 .0214(14) .0271(15) .0332(16) .0019(12) .0015(12) .0006(13) C75 .0241(14) .0250(15) .0295(15) .0034(12) -.0008(12) .0009(12) C76 .0236(14) .0243(14) .0258(14) -.0010(11) .0003(11) .0007(11) N71' .0181(10) .0185(11) .0244(12) -.0013(9) -.0012(9) -.0041(9) C72' .0215(13) .0233(14) .0255(14) -.0040(11) -.0028(11) -.0027(11) C73' .0317(17) .041(2) .0348(18) -.0134(15) -.0133(14) .0037(15) C74' .0330(18) .046(2) .047(2) -.0206(16) -.0101(16) -.0004(17) C75' .0271(15) .0257(15) .0378(18) -.0086(12) -.0014(13) -.0020(13) C76' .0218(13) .0202(13) .0267(14) -.0038(11) .0002(11) -.0026(11) N81 .0198(11) .0257(13) .0255(12) -.0051(10) -.0026(9) -.0002(10) C82 .0208(13) .0245(14) .0234(14) -.0014(11) -.0019(10) .0011(11) C821 .0241(14) .0210(13) .0225(13) .0013(11) -.0000(11) -.0012(11) O821 .0411(14) .0351(13) .0225(11) -.0108(11) .0023(10) -.0052(9) C83 .0225(14) .040(2) .0319(17) -.0040(13) .0031(12) -.0024(14) C84 .0203(15) .053(2) .039(2) -.0112(15) -.0019(13) .0026(17) C85 .0312(17) .043(2) .0365(18) -.0164(15) -.0085(14) .0025(15) C86 .0298(16) .0327(17) .0290(16) -.0093(13) -.0038(12) -.0033(13) N81' .0307(13) .0220(12) .0244(12) -.0028(10) -.0048(10) -.0052(10) C82' .0233(13) .0162(12) .0237(13) .0004(10) -.0031(10) -.0023(10) C83' .0268(14) .0228(14) .0246(14) -.0023(11) -.0066(11) .0009(11) C84' .0350(17) .0254(15) .0246(14) -.0051(13) -.0027(12) .0001(12) C85' .0363(17) .0222(14) .0296(16) -.0078(13) .0002(13) -.0016(12) C86' .0320(16) .0252(15) .0324(17) -.0081(13) -.0061(13) -.0035(13) O91 .0480(17) .0430(16) .0444(16) -.0084(13) -.0066(13) .0044(13) C91 .050(2) .050(3) .054(3) -.010(2) -.019(2) -.007(2) C92 .096(4) .047(3) .065(3) -.020(3) -.016(3) .016(2) # 5. Molecular Geometry #---------------------- loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag #<< enter YES for value to be published Ag1 O11 . . 2.738(3) ? Ag1 O12 . . 2.825(3) ? Ag1 O22 . . 2.543(3) ? Ag1 N11 . . 2.306(2) ? Ag1 O121 . . 2.732(2) ? Ag1 N21 . . 2.266(3) ? Ag2 O21 . . 2.917(3) ? Ag2 O121 . . 2.526(2) ? Ag2 N11' . . 2.198(3) ? Ag2 N31 . . 2.194(2) ? Ag2 O321 . . 2.523(2) ? Ag3 O31 . . 2.485(3) ? Ag3 O41 . . 2.536(2) ? Ag3 O321 . . 2.788(2) ? Ag3 N31' . . 2.270(3) ? Ag3 N41 . . 2.272(2) ? Ag4 O42 . . 2.464(2) ? Ag4 O51 . . 2.437(4) ? Ag4 N51 . . 2.307(3) ? Ag4 N61 . . 2.322(2) ? Ag4 O621 . . 2.745(2) ? Ag5 O63 . . 3.017(3) ? Ag5 O621 . . 2.557(3) ? Ag5 N61' . . 2.189(2) ? Ag5 N71 . . 2.189(2) ? Ag5 O721 . . 2.532(2) ? Ag6 O61 . . 2.602(2) ? Ag6 O721 . . 2.777(2) ? Ag6 N71' . . 2.232(3) ? Ag6 N81 . . 2.283(2) ? Ag6 O13 . '1 654' 2.547(3) ? Ag7 O521 . . 2.750(3) ? Ag7 N51' . . 2.208(3) ? Ag7 O821 . . 2.609(3) ? Ag7 N81' . . 2.211(3) ? Ag7 O32 . '2 755' 2.570(3) ? Ag8 O221 . . 2.582(2) ? Ag8 N21' . . 2.189(2) ? Ag8 O421 . . 2.511(3) ? Ag8 N41' . . 2.198(2) ? Ag8 O62 . '2 745' 3.016(2) ? S1 O11 . . 1.437(3) ? S1 O12 . . 1.441(3) ? S1 O13 . . 1.441(3) ? S1 C1 . . 1.830(3) ? C1 F11 . . 1.327(4) ? C1 F12 . . 1.327(5) ? C1 F13 . . 1.325(5) ? S2 O21 . . 1.442(3) ? S2 O22 . . 1.439(3) ? S2 O23 . . 1.416(5) ? S2 C2 . . 1.831(4) ? C2 F21 . . 1.322(6) ? C2 F22 . . 1.333(5) ? C2 F23 . . 1.320(5) ? S3 O31 . . 1.434(3) ? S3 O32 . . 1.445(3) ? S3 O33 . . 1.416(3) ? S3 C3 . . 1.818(6) ? C3 F31 . . 1.342(5) ? C3 F32 . . 1.301(5) ? C3 F33 . . 1.321(6) ? S4 O41 . . 1.444(2) ? S4 O42 . . 1.450(3) ? S4 O43 . . 1.433(3) ? S4 C4 . . 1.819(4) ? C4 F41 . . 1.327(5) ? C4 F42 . . 1.332(5) ? C4 F43 . . 1.322(6) ? S5 O51 . . 1.432(4) ? S5 O52 . . 1.422(3) ? S5 O53 . . 1.437(3) ? S5 C5 . . 1.811(4) ? C5 F51 . . 1.338(6) ? C5 F52 . . 1.319(5) ? C5 F53 . . 1.314(6) ? S6 O61 . . 1.444(3) ? S6 O62 . . 1.439(2) ? S6 O63 . . 1.431(3) ? S6 C6 . . 1.825(4) ? C6 F61 . . 1.332(4) ? C6 F62 . . 1.327(5) ? C6 F63 . . 1.322(4) ? S7 O71 . . 1.459(3) ? S7 O72 . . 1.427(3) ? S7 O73 . . 1.421(4) ? S7 C7 . . 1.815(4) ? C7 F71 . . 1.355(5) ? C7 F72 . . 1.313(4) ? C7 F73 . . 1.337(6) ? S8 O81 . . 1.437(4) ? S8 O82 . . 1.426(4) ? S8 O83 . . 1.440(4) ? S8 C8 . . 1.822(5) ? C8 F81 . . 1.347(6) ? C8 F82 . . 1.296(7) ? C8 F83 . . 1.309(6) ? N11 C12 . . 1.345(4) ? N11 C16 . . 1.340(4) ? C12 C121 . . 1.501(4) ? C12 C13 . . 1.382(4) ? C121 O121 . . 1.217(4) ? C121 C12' . . 1.502(5) ? C13 C14 . . 1.389(5) ? C13 H13 . . .950 ? C14 C15 . . 1.379(5) ? C14 H14 . . .950 ? C15 C16 . . 1.397(5) ? C15 H15 . . .950 ? C16 H16 . . .950 ? N11' C12' . . 1.353(4) ? N11' C16' . . 1.334(5) ? C12' C13' . . 1.383(4) ? C13' C14' . . 1.392(6) ? C13' H13' . . .950 ? C14' C15' . . 1.374(5) ? C14' H14' . . .950 ? C15' C16' . . 1.394(5) ? C15' H15' . . .950 ? C16' H16' . . .950 ? N21 C22 . . 1.349(4) ? N21 C26 . . 1.343(4) ? C22 C221 . . 1.496(4) ? C22 C23 . . 1.394(4) ? C221 O221 . . 1.211(4) ? C221 C22' . . 1.512(4) ? C23 C24 . . 1.394(5) ? C23 H23 . . .950 ? C24 C25 . . 1.370(6) ? C24 H24 . . .950 ? C25 C26 . . 1.385(5) ? C25 H25 . . .950 ? C26 H26 . . .950 ? N21' C22' . . 1.362(3) ? N21' C26' . . 1.335(4) ? C22' C23' . . 1.378(4) ? C23' C24' . . 1.388(4) ? C23' H23' . . .950 ? C24' C25' . . 1.369(4) ? C24' H24' . . .950 ? C25' C26' . . 1.391(5) ? C25' H25' . . .950 ? C26' H26' . . .950 ? N31 C32 . . 1.348(4) ? N31 C36 . . 1.333(4) ? C32 C321 . . 1.506(4) ? C32 C33 . . 1.392(4) ? C321 O321 . . 1.219(4) ? C321 C32' . . 1.498(4) ? C33 C34 . . 1.394(4) ? C33 H33 . . .950 ? C34 C35 . . 1.369(5) ? C34 H34 . . .950 ? C35 C36 . . 1.397(5) ? C35 H35 . . .950 ? C36 H36 . . .950 ? N31' C32' . . 1.352(4) ? N31' C36' . . 1.342(4) ? C32' C33' . . 1.382(5) ? C33' C34' . . 1.395(5) ? C33' H33' . . .950 ? C34' C35' . . 1.374(5) ? C34' H34' . . .950 ? C35' C36' . . 1.394(5) ? C35' H35' . . .950 ? C36' H36' . . .950 ? N41 C42 . . 1.347(4) ? N41 C46 . . 1.344(5) ? C42 C421 . . 1.499(5) ? C42 C43 . . 1.393(4) ? C421 O421 . . 1.224(3) ? C421 C42' . . 1.495(4) ? C43 C44 . . 1.384(5) ? C43 H43 . . .950 ? C44 C45 . . 1.378(5) ? C44 H44 . . .950 ? C45 C46 . . 1.388(4) ? C45 H45 . . .950 ? C46 H46 . . .950 ? N41' C42' . . 1.352(4) ? N41' C46' . . 1.333(4) ? C42' C43' . . 1.390(4) ? C43' C44' . . 1.386(5) ? C43' H43' . . .950 ? C44' C45' . . 1.380(5) ? C44' H44' . . .950 ? C45' C46' . . 1.389(4) ? C45' H45' . . .950 ? C46' H46' . . .950 ? N51 C52 . . 1.344(4) ? N51 C56 . . 1.353(4) ? C52 C521 . . 1.510(5) ? C52 C53 . . 1.389(5) ? C521 O521 . . 1.216(4) ? C521 C52' . . 1.494(5) ? C53 C54 . . 1.378(6) ? C53 H53 . . .950 ? C54 C55 . . 1.386(6) ? C54 H54 . . .950 ? C55 C56 . . 1.372(5) ? C55 H55 . . .950 ? C56 H56 . . .950 ? N51' C52' . . 1.350(4) ? N51' C56' . . 1.342(4) ? C52' C53' . . 1.389(5) ? C53' C54' . . 1.381(5) ? C53' H53' . . .950 ? C54' C55' . . 1.376(5) ? C54' H54' . . .950 ? C55' C56' . . 1.392(5) ? C55' H55' . . .950 ? C56' H56' . . .950 ? N61 C62 . . 1.350(4) ? N61 C66 . . 1.344(4) ? C62 C621 . . 1.507(4) ? C62 C63 . . 1.379(4) ? C621 O621 . . 1.219(4) ? C621 C62' . . 1.499(5) ? C63 C64 . . 1.388(5) ? C63 H63 . . .950 ? C64 C65 . . 1.376(6) ? C64 H64 . . .950 ? C65 C66 . . 1.393(4) ? C65 H65 . . .950 ? C66 H66 . . .950 ? N61' C62' . . 1.355(4) ? N61' C66' . . 1.336(5) ? C62' C63' . . 1.393(4) ? C63' C64' . . 1.389(6) ? C63' H63' . . .950 ? C64' C65' . . 1.382(5) ? C64' H64' . . .950 ? C65' C66' . . 1.388(5) ? C65' H65' . . .950 ? C66' H66' . . .950 ? N71 C72 . . 1.355(4) ? N71 C76 . . 1.340(4) ? C72 C721 . . 1.503(4) ? C72 C73 . . 1.384(4) ? C721 O721 . . 1.214(4) ? C721 C72' . . 1.504(4) ? C73 C74 . . 1.395(4) ? C73 H73 . . .950 ? C74 C75 . . 1.381(5) ? C74 H74 . . .950 ? C75 C76 . . 1.392(4) ? C75 H75 . . .950 ? C76 H76 . . .950 ? N71' C72' . . 1.352(4) ? N71' C76' . . 1.339(4) ? C72' C73' . . 1.385(5) ? C73' C74' . . 1.378(5) ? C73' H73' . . .950 ? C74' C75' . . 1.379(5) ? C74' H74' . . .950 ? C75' C76' . . 1.386(5) ? C75' H75' . . .950 ? C76' H76' . . .950 ? N81 C82 . . 1.343(4) ? N81 C86 . . 1.341(5) ? C82 C821 . . 1.496(5) ? C82 C83 . . 1.397(4) ? C821 O821 . . 1.217(4) ? C821 C82' . . 1.503(4) ? C83 C84 . . 1.387(6) ? C83 H83 . . .950 ? C84 C85 . . 1.372(6) ? C84 H84 . . .950 ? C85 C86 . . 1.388(5) ? C85 H85 . . .950 ? C86 H86 . . .950 ? N81' C82' . . 1.349(5) ? N81' C86' . . 1.333(4) ? C82' C83' . . 1.397(4) ? C83' C84' . . 1.391(5) ? C83' H83' . . .950 ? C84' C85' . . 1.385(6) ? C84' H84' . . .950 ? C85' C86' . . 1.391(5) ? C85' H85' . . .950 ? C86' H86' . . .950 ? O91 C91 . . 1.410(6) ? O91 H91 . . 1.065 ? C91 C92 . . 1.504(7) ? C91 H91a . . .954 ? C91 H91b . . .949 ? C92 H92a . . 1.034(6) ? C92 H92b . . 1.016(7) ? C92 H92c . . .966 ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_2 _geom_angle_site_symmetry_3 _geom_angle _geom_angle_publ_flag #<< enter YES for value to be published O11 Ag1 O12 . . . 51.70(9) ? O11 Ag1 O22 . . . 76.15(9) ? O11 Ag1 N11 . . . 94.72(8) ? O11 Ag1 O121 . . . 142.49(9) ? O11 Ag1 N21 . . . 116.19(9) ? O12 Ag1 O22 . . . 126.72(8) ? O12 Ag1 N11 . . . 101.97(8) ? O12 Ag1 O121 . . . 159.90(8) ? O12 Ag1 N21 . . . 87.63(9) ? O22 Ag1 N11 . . . 91.23(9) ? O22 Ag1 O121 . . . 71.91(8) ? O22 Ag1 N21 . . . 109.28(10) ? N11 Ag1 O121 . . . 67.20(7) ? N11 Ag1 N21 . . . 145.83(9) ? O121 Ag1 N21 . . . 92.88(8) ? O21 Ag2 O121 . . . 78.84(8) ? O21 Ag2 N11' . . . 104.79(8) ? O21 Ag2 N31 . . . 83.06(8) ? O21 Ag2 O321 . . . 143.19(9) ? O121 Ag2 N11' . . . 70.42(9) ? O121 Ag2 N31 . . . 119.84(10) ? O121 Ag2 O321 . . . 92.19(8) ? N11' Ag2 N31 . . . 168.60(10) ? N11' Ag2 O321 . . . 105.55(8) ? N31 Ag2 O321 . . . 70.57(8) ? O31 Ag3 O41 . . . 93.61(9) ? O31 Ag3 O321 . . . 76.89(9) ? O31 Ag3 N31' . . . 86.43(10) ? O31 Ag3 N41 . . . 116.59(10) ? O41 Ag3 O321 . . . 168.28(8) ? O41 Ag3 N31' . . . 120.13(8) ? O41 Ag3 N41 . . . 86.75(8) ? O321 Ag3 N31' . . . 66.76(8) ? O321 Ag3 N41 . . . 91.35(7) ? N31' Ag3 N41 . . . 144.54(10) ? O42 Ag4 O51 . . . 96.16(12) ? O42 Ag4 N51 . . . 123.64(9) ? O42 Ag4 N61 . . . 83.84(9) ? O42 Ag4 O621 . . . 148.20(8) ? O51 Ag4 N51 . . . 91.87(11) ? O51 Ag4 N61 . . . 95.19(11) ? O51 Ag4 O621 . . . 76.04(11) ? N51 Ag4 N61 . . . 150.69(9) ? N51 Ag4 O621 . . . 87.76(9) ? N61 Ag4 O621 . . . 66.60(8) ? O63 Ag5 O621 . . . 152.74(7) ? O63 Ag5 N61' . . . 84.89(9) ? O63 Ag5 N71 . . . 85.71(9) ? O63 Ag5 O721 . . . 96.76(8) ? O621 Ag5 N61' . . . 69.96(9) ? O621 Ag5 N71 . . . 120.10(10) ? O621 Ag5 O721 . . . 85.25(8) ? N61' Ag5 N71 . . . 169.54(11) ? N61' Ag5 O721 . . . 115.53(8) ? N71 Ag5 O721 . . . 70.17(8) ? O61 Ag6 O721 . . . 75.27(8) ? O61 Ag6 N71' . . . 94.93(9) ? O61 Ag6 N81 . . . 95.31(9) ? O61 Ag6 O13 . . '1 654' 95.58(9) ? O721 Ag6 N71' . . . 67.72(8) ? O721 Ag6 N81 . . . 87.33(8) ? O721 Ag6 O13 . . '1 654' 164.08(8) ? N71' Ag6 N81 . . . 149.50(10) ? N71' Ag6 O13 . . '1 654' 126.87(9) ? N81 Ag6 O13 . . '1 654' 80.48(9) ? O521 Ag7 N51' . . . 67.28(9) ? O521 Ag7 O821 . . . 123.48(9) ? O521 Ag7 N81' . . . 101.90(9) ? O521 Ag7 O32 . . '2 755' 139.40(12) ? N51' Ag7 O821 . . . 118.61(9) ? N51' Ag7 N81' . . . 168.66(10) ? N51' Ag7 O32 . . '2 755' 84.26(10) ? O821 Ag7 N81' . . . 69.66(9) ? O821 Ag7 O32 . . '2 755' 95.11(11) ? N81' Ag7 O32 . . '2 755' 103.28(10) ? O221 Ag8 N21' . . . 69.82(8) ? O221 Ag8 O421 . . . 108.83(9) ? O221 Ag8 N41' . . . 109.98(8) ? O221 Ag8 O62 . . '2 745' 150.75(8) ? N21' Ag8 O421 . . . 116.63(9) ? N21' Ag8 N41' . . . 172.14(11) ? N21' Ag8 O62 . . '2 745' 85.72(8) ? O421 Ag8 N41' . . . 71.08(9) ? O421 Ag8 O62 . . '2 745' 96.18(7) ? N41' Ag8 O62 . . '2 745' 92.04(8) ? O11 S1 O12 . . . 114.92(17) ? O11 S1 O13 . . . 114.20(18) ? O11 S1 C1 . . . 103.61(18) ? O12 S1 O13 . . . 115.08(17) ? O12 S1 C1 . . . 103.71(17) ? O13 S1 C1 . . . 103.13(15) ? Ag1 O11 S1 . . . 98.17(15) ? Ag1 O12 S1 . . . 94.42(15) ? S1 O13 Ag6 . . '1 456' 113.26(16) ? S1 C1 F11 . . . 111.2(2) ? S1 C1 F12 . . . 111.2(3) ? S1 C1 F13 . . . 110.6(3) ? F11 C1 F12 . . . 107.8(3) ? F11 C1 F13 . . . 107.9(3) ? F12 C1 F13 . . . 108.0(3) ? O21 S2 O22 . . . 113.27(19) ? O21 S2 O23 . . . 116.3(2) ? O21 S2 C2 . . . 103.35(19) ? O22 S2 O23 . . . 115.3(2) ? O22 S2 C2 . . . 102.67(17) ? O23 S2 C2 . . . 103.5(2) ? Ag2 O21 S2 . . . 107.34(16) ? Ag1 O22 S2 . . . 122.06(15) ? S2 C2 F21 . . . 112.1(3) ? S2 C2 F22 . . . 112.0(3) ? S2 C2 F23 . . . 111.7(3) ? F21 C2 F22 . . . 106.4(3) ? F21 C2 F23 . . . 107.8(3) ? F22 C2 F23 . . . 106.5(3) ? O31 S3 O32 . . . 112.55(18) ? O31 S3 O33 . . . 117.3(2) ? O31 S3 C3 . . . 103.0(2) ? O32 S3 O33 . . . 115.2(2) ? O32 S3 C3 . . . 102.2(2) ? O33 S3 C3 . . . 104.1(2) ? Ag3 O31 S3 . . . 130.84(16) ? S3 O32 Ag7 . . '2 755' 131.18(19) ? S3 C3 F31 . . . 110.9(3) ? S3 C3 F32 . . . 112.0(4) ? S3 C3 F33 . . . 112.3(3) ? F31 C3 F32 . . . 106.3(4) ? F31 C3 F33 . . . 105.7(4) ? F32 C3 F33 . . . 109.2(5) ? O41 S4 O42 . . . 113.62(15) ? O41 S4 O43 . . . 115.83(17) ? O41 S4 C4 . . . 103.11(16) ? O42 S4 O43 . . . 115.21(16) ? O42 S4 C4 . . . 103.0(2) ? O43 S4 C4 . . . 103.76(17) ? Ag3 O41 S4 . . . 121.22(15) ? Ag4 O42 S4 . . . 137.44(15) ? S4 C4 F41 . . . 111.5(3) ? S4 C4 F42 . . . 110.4(3) ? S4 C4 F43 . . . 110.9(2) ? F41 C4 F42 . . . 107.5(3) ? F41 C4 F43 . . . 108.5(4) ? F42 C4 F43 . . . 107.9(3) ? O51 S5 O52 . . . 116.1(3) ? O51 S5 O53 . . . 113.3(2) ? O51 S5 C5 . . . 100.1(2) ? O52 S5 O53 . . . 116.0(2) ? O52 S5 C5 . . . 104.0(2) ? O53 S5 C5 . . . 104.6(2) ? Ag4 O51 S5 . . . 156.8(2) ? S5 C5 F51 . . . 110.6(3) ? S5 C5 F52 . . . 111.3(3) ? S5 C5 F53 . . . 112.2(4) ? F51 C5 F52 . . . 108.2(4) ? F51 C5 F53 . . . 107.4(4) ? F52 C5 F53 . . . 106.9(4) ? O61 S6 O62 . . . 113.90(15) ? O61 S6 O63 . . . 115.45(17) ? O61 S6 C6 . . . 102.87(17) ? O62 S6 O63 . . . 115.59(15) ? O62 S6 C6 . . . 102.70(16) ? O63 S6 C6 . . . 103.88(18) ? Ag6 O61 S6 . . . 154.21(16) ? S6 O62 Ag8 . . '2 745' 125.62(14) ? Ag5 O63 S6 . . . 110.56(17) ? S6 C6 F61 . . . 111.0(3) ? S6 C6 F62 . . . 111.9(2) ? S6 C6 F63 . . . 111.5(3) ? F61 C6 F62 . . . 107.8(3) ? F61 C6 F63 . . . 107.3(3) ? F62 C6 F63 . . . 107.1(3) ? O71 S7 O72 . . . 113.91(18) ? O71 S7 O73 . . . 114.4(2) ? O71 S7 C7 . . . 101.6(2) ? O72 S7 O73 . . . 116.8(2) ? O72 S7 C7 . . . 104.60(17) ? O73 S7 C7 . . . 102.98(18) ? S7 C7 F71 . . . 109.8(3) ? S7 C7 F72 . . . 112.7(3) ? S7 C7 F73 . . . 112.8(3) ? F71 C7 F72 . . . 107.5(3) ? F71 C7 F73 . . . 105.2(3) ? F72 C7 F73 . . . 108.4(4) ? O81 S8 O82 . . . 117.4(3) ? O81 S8 O83 . . . 114.2(2) ? O81 S8 C8 . . . 101.8(2) ? O82 S8 O83 . . . 115.2(3) ? O82 S8 C8 . . . 103.2(2) ? O83 S8 C8 . . . 101.8(3) ? S8 C8 F81 . . . 109.2(3) ? S8 C8 F82 . . . 112.7(4) ? S8 C8 F83 . . . 112.4(3) ? F81 C8 F82 . . . 107.9(4) ? F81 C8 F83 . . . 108.1(5) ? F82 C8 F83 . . . 106.3(4) ? Ag1 N11 C12 . . . 119.17(19) ? Ag1 N11 C16 . . . 122.2(2) ? C12 N11 C16 . . . 117.9(2) ? N11 C12 C121 . . . 114.9(2) ? N11 C12 C13 . . . 122.9(3) ? C121 C12 C13 . . . 122.2(3) ? C12 C121 O121 . . . 119.0(3) ? C12 C121 C12' . . . 119.7(3) ? O121 C121 C12' . . . 121.2(3) ? Ag1 O121 Ag2 . . . 123.23(8) ? Ag1 O121 C121 . . . 100.17(17) ? Ag2 O121 C121 . . . 111.4(2) ? C12 C13 C14 . . . 118.7(3) ? C12 C13 H13 . . . 120.7 ? C14 C13 H13 . . . 120.7 ? C13 C14 C15 . . . 119.2(3) ? C13 C14 H14 . . . 120.4 ? C15 C14 H14 . . . 120.4 ? C14 C15 C16 . . . 118.5(3) ? C14 C15 H15 . . . 120.7 ? C16 C15 H15 . . . 120.7 ? N11 C16 C15 . . . 122.7(3) ? N11 C16 H16 . . . 118.6 ? C15 C16 H16 . . . 118.7 ? Ag2 N11' C12' . . . 120.2(2) ? Ag2 N11' C16' . . . 120.2(2) ? C12' N11' C16' . . . 118.8(3) ? C121 C12' N11' . . . 116.0(3) ? C121 C12' C13' . . . 122.7(3) ? N11' C12' C13' . . . 121.3(3) ? C12' C13' C14' . . . 119.4(3) ? C12' C13' H13' . . . 120.3 ? C14' C13' H13' . . . 120.3 ? C13' C14' C15' . . . 119.2(3) ? C13' C14' H14' . . . 120.4 ? C15' C14' H14' . . . 120.4 ? C14' C15' C16' . . . 118.3(4) ? C14' C15' H15' . . . 120.8 ? C16' C15' H15' . . . 120.8 ? N11' C16' C15' . . . 122.8(3) ? N11' C16' H16' . . . 118.6 ? C15' C16' H16' . . . 118.6 ? Ag1 N21 C22 . . . 120.9(2) ? Ag1 N21 C26 . . . 118.7(2) ? C22 N21 C26 . . . 117.5(3) ? N21 C22 C221 . . . 119.2(3) ? N21 C22 C23 . . . 123.3(3) ? C221 C22 C23 . . . 117.5(3) ? C22 C221 O221 . . . 119.2(3) ? C22 C221 C22' . . . 119.5(2) ? O221 C221 C22' . . . 121.2(3) ? Ag8 O221 C221 . . . 109.0(2) ? C22 C23 C24 . . . 117.8(3) ? C22 C23 H23 . . . 121.1 ? C24 C23 H23 . . . 121.1 ? C23 C24 C25 . . . 119.3(3) ? C23 C24 H24 . . . 120.4 ? C25 C24 H24 . . . 120.4 ? C24 C25 C26 . . . 119.6(3) ? C24 C25 H25 . . . 120.2 ? C26 C25 H25 . . . 120.2 ? N21 C26 C25 . . . 122.6(3) ? N21 C26 H26 . . . 118.7 ? C25 C26 H26 . . . 118.7 ? Ag8 N21' C22' . . . 121.5(2) ? Ag8 N21' C26' . . . 120.43(19) ? C22' N21' C26' . . . 117.9(3) ? C221 C22' N21' . . . 115.1(2) ? C221 C22' C23' . . . 122.8(2) ? N21' C22' C23' . . . 122.0(3) ? C22' C23' C24' . . . 119.3(3) ? C22' C23' H23' . . . 120.4 ? C24' C23' H23' . . . 120.4 ? C23' C24' C25' . . . 119.1(3) ? C23' C24' H24' . . . 120.5 ? C25' C24' H24' . . . 120.5 ? C24' C25' C26' . . . 119.0(3) ? C24' C25' H25' . . . 120.5 ? C26' C25' H25' . . . 120.5 ? N21' C26' C25' . . . 122.8(3) ? N21' C26' H26' . . . 118.6 ? C25' C26' H26' . . . 118.6 ? Ag2 N31 C32 . . . 120.78(18) ? Ag2 N31 C36 . . . 120.0(2) ? C32 N31 C36 . . . 119.2(3) ? N31 C32 C321 . . . 116.0(2) ? N31 C32 C33 . . . 121.5(3) ? C321 C32 C33 . . . 122.5(3) ? C32 C321 O321 . . . 121.5(3) ? C32 C321 C32' . . . 120.0(2) ? O321 C321 C32' . . . 118.5(2) ? Ag2 O321 Ag3 . . . 124.44(10) ? Ag2 O321 C321 . . . 111.19(18) ? Ag3 O321 C321 . . . 98.88(18) ? C32 C33 C34 . . . 118.9(3) ? C32 C33 H33 . . . 120.6 ? C34 C33 H33 . . . 120.6 ? C33 C34 C35 . . . 119.4(3) ? C33 C34 H34 . . . 120.3 ? C35 C34 H34 . . . 120.3 ? C34 C35 C36 . . . 118.8(3) ? C34 C35 H35 . . . 120.6 ? C36 C35 H35 . . . 120.6 ? N31 C36 C35 . . . 122.4(3) ? N31 C36 H36 . . . 118.8 ? C35 C36 H36 . . . 118.8 ? Ag3 N31' C32' . . . 120.4(2) ? Ag3 N31' C36' . . . 121.0(2) ? C32' N31' C36' . . . 117.9(3) ? C321 C32' N31' . . . 115.4(3) ? C321 C32' C33' . . . 121.5(3) ? N31' C32' C33' . . . 123.0(3) ? C32' C33' C34' . . . 118.1(3) ? C32' C33' H33' . . . 121.0 ? C34' C33' H33' . . . 120.9 ? C33' C34' C35' . . . 119.6(4) ? C33' C34' H34' . . . 120.2 ? C35' C34' H34' . . . 120.2 ? C34' C35' C36' . . . 118.8(3) ? C34' C35' H35' . . . 120.6 ? C36' C35' H35' . . . 120.6 ? N31' C36' C35' . . . 122.5(3) ? N31' C36' H36' . . . 118.7 ? C35' C36' H36' . . . 118.7 ? Ag3 N41 C42 . . . 124.3(2) ? Ag3 N41 C46 . . . 118.3(2) ? C42 N41 C46 . . . 117.2(3) ? N41 C42 C421 . . . 119.4(3) ? N41 C42 C43 . . . 123.3(3) ? C421 C42 C43 . . . 117.3(3) ? C42 C421 O421 . . . 118.1(3) ? C42 C421 C42' . . . 120.3(2) ? O421 C421 C42' . . . 121.5(3) ? Ag8 O421 C421 . . . 110.5(2) ? C42 C43 C44 . . . 118.7(3) ? C42 C43 H43 . . . 120.7 ? C44 C43 H43 . . . 120.7 ? C43 C44 C45 . . . 118.5(3) ? C43 C44 H44 . . . 120.8 ? C45 C44 H44 . . . 120.8 ? C44 C45 C46 . . . 119.7(3) ? C44 C45 H45 . . . 120.2 ? C46 C45 H45 . . . 120.2 ? N41 C46 C45 . . . 122.7(3) ? N41 C46 H46 . . . 118.7 ? C45 C46 H46 . . . 118.6 ? Ag8 N41' C42' . . . 119.4(2) ? Ag8 N41' C46' . . . 121.6(2) ? C42' N41' C46' . . . 117.9(2) ? C421 C42' N41' . . . 116.1(2) ? C421 C42' C43' . . . 121.9(3) ? N41' C42' C43' . . . 122.0(3) ? C42' C43' C44' . . . 119.3(3) ? C42' C43' H43' . . . 120.4 ? C44' C43' H43' . . . 120.3 ? C43' C44' C45' . . . 118.8(3) ? C43' C44' H44' . . . 120.6 ? C45' C44' H44' . . . 120.6 ? C44' C45' C46' . . . 118.6(3) ? C44' C45' H45' . . . 120.7 ? C46' C45' H45' . . . 120.7 ? N41' C46' C45' . . . 123.4(3) ? N41' C46' H46' . . . 118.3 ? C45' C46' H46' . . . 118.3 ? Ag4 N51 C52 . . . 124.4(2) ? Ag4 N51 C56 . . . 118.6(2) ? C52 N51 C56 . . . 116.7(3) ? N51 C52 C521 . . . 117.7(3) ? N51 C52 C53 . . . 123.1(3) ? C521 C52 C53 . . . 119.2(3) ? C52 C521 O521 . . . 118.5(3) ? C52 C521 C52' . . . 119.9(3) ? O521 C521 C52' . . . 121.5(3) ? Ag7 O521 C521 . . . 101.4(2) ? C52 C53 C54 . . . 119.3(3) ? C52 C53 H53 . . . 120.4 ? C54 C53 H53 . . . 120.3 ? C53 C54 C55 . . . 118.1(3) ? C53 C54 H54 . . . 120.9 ? C55 C54 H54 . . . 121.0 ? C54 C55 C56 . . . 119.4(3) ? C54 C55 H55 . . . 120.3 ? C56 C55 H55 . . . 120.3 ? N51 C56 C55 . . . 123.4(3) ? N51 C56 H56 . . . 118.3 ? C55 C56 H56 . . . 118.3 ? Ag7 N51' C52' . . . 122.3(2) ? Ag7 N51' C56' . . . 119.9(2) ? C52' N51' C56' . . . 117.8(3) ? C521 C52' N51' . . . 115.6(3) ? C521 C52' C53' . . . 122.0(3) ? N51' C52' C53' . . . 122.4(3) ? C52' C53' C54' . . . 119.1(3) ? C52' C53' H53' . . . 120.4 ? C54' C53' H53' . . . 120.5 ? C53' C54' C55' . . . 119.1(3) ? C53' C54' H54' . . . 120.5 ? C55' C54' H54' . . . 120.5 ? C54' C55' C56' . . . 118.8(3) ? C54' C55' H55' . . . 120.6 ? C56' C55' H55' . . . 120.6 ? N51' C56' C55' . . . 122.8(3) ? N51' C56' H56' . . . 118.6 ? C55' C56' H56' . . . 118.6 ? Ag4 N61 C62 . . . 120.43(19) ? Ag4 N61 C66 . . . 121.3(2) ? C62 N61 C66 . . . 117.7(2) ? N61 C62 C621 . . . 114.0(2) ? N61 C62 C63 . . . 122.7(3) ? C621 C62 C63 . . . 123.3(3) ? C62 C621 O621 . . . 119.2(3) ? C62 C621 C62' . . . 119.2(2) ? O621 C621 C62' . . . 121.6(3) ? Ag4 O621 Ag5 . . . 120.83(8) ? Ag4 O621 C621 . . . 101.58(19) ? Ag5 O621 C621 . . . 110.6(2) ? C62 C63 C64 . . . 119.0(3) ? C62 C63 H63 . . . 120.5 ? C64 C63 H63 . . . 120.5 ? C63 C64 C65 . . . 118.9(3) ? C63 C64 H64 . . . 120.5 ? C65 C64 H64 . . . 120.5 ? C64 C65 C66 . . . 119.0(3) ? C64 C65 H65 . . . 120.5 ? C66 C65 H65 . . . 120.5 ? N61 C66 C65 . . . 122.5(3) ? N61 C66 H66 . . . 118.8 ? C65 C66 H66 . . . 118.8 ? Ag5 N61' C62' . . . 120.9(2) ? Ag5 N61' C66' . . . 119.5(2) ? C62' N61' C66' . . . 118.3(3) ? C621 C62' N61' . . . 115.9(3) ? C621 C62' C63' . . . 122.3(3) ? N61' C62' C63' . . . 121.7(3) ? C62' C63' C64' . . . 119.1(3) ? C62' C63' H63' . . . 120.5) ? C64' C63' H63' . . . 120.4 ? C63' C64' C65' . . . 119.1(3) ? C63' C64' H64' . . . 120.5 ? C65' C64' H64' . . . 120.5 ? C64' C65' C66' . . . 118.6(4) ? C64' C65' H65' . . . 120.7 ? C66' C65' H65' . . . 120.7 ? N61' C66' C65' . . . 123.1(3) ? N61' C66' H66' . . . 118.5 ? C65' C66' H66' . . . 118.4 ? Ag5 N71 C72 . . . 121.11(18) ? Ag5 N71 C76 . . . 119.9(2) ? C72 N71 C76 . . . 117.9(2) ? N71 C72 C721 . . . 114.9(2) ? N71 C72 C73 . . . 122.3(3) ? C721 C72 C73 . . . 122.7(3) ? C72 C721 O721 . . . 122.2(3) ? C72 C721 C72' . . . 119.4(2) ? O721 C721 C72' . . . 118.4(3) ? Ag5 O721 Ag6 . . . 116.90(10) ? Ag5 O721 C721 . . . 110.8(2) ? Ag6 O721 C721 . . . 95.0(2) ? C72 C73 C74 . . . 119.3(3) ? C72 C73 H73 . . . 120.3 ? C74 C73 H73 . . . 120.3 ? C73 C74 C75 . . . 118.4(3) ? C73 C74 H74 . . . 120.8 ? C75 C74 H74 . . . 120.8 ? C74 C75 C76 . . . 119.2(3) ? C74 C75 H75 . . . 120.4 ? C76 C75 H75 . . . 120.4 ? N71 C76 C75 . . . 122.8(3) ? N71 C76 H76 . . . 118.6 ? C75 C76 H76 . . . 118.6 ? Ag6 N71' C72' . . . 119.1(2) ? Ag6 N71' C76' . . . 122.5(2) ? C72' N71' C76' . . . 117.8(3) ? C721 C72' N71' . . . 114.8(3) ? C721 C72' C73' . . . 123.0(3) ? N71' C72' C73' . . . 122.1(3) ? C72' C73' C74' . . . 119.3(3) ? C72' C73' H73' . . . 120.3 ? C74' C73' H73' . . . 120.4 ? C73' C74' C75' . . . 119.0(4) ? C73' C74' H74' . . . 120.5 ? C75' C74' H74' . . . 120.5 ? C74' C75' C76' . . . 118.8(3) ? C74' C75' H75' . . . 120.6 ? C76' C75' H75' . . . 120.6 ? N71' C76' C75' . . . 122.9(3) ? N71' C76' H76' . . . 118.5 ? C75' C76' H76' . . . 118.5 ? Ag6 N81 C82 . . . 127.2(2) ? Ag6 N81 C86 . . . 114.9(2) ? C82 N81 C86 . . . 117.9(3) ? N81 C82 C821 . . . 118.6(3) ? N81 C82 C83 . . . 122.4(3) ? C821 C82 C83 . . . 118.8(3) ? C82 C821 O821 . . . 118.6(3) ? C82 C821 C82' . . . 120.2(3) ? O821 C821 C82' . . . 121.2(3) ? Ag7 O821 C821 . . . 108.5(2) ? C82 C83 C84 . . . 118.7(3) ? C82 C83 H83 . . . 120.7 ? C84 C83 H83 . . . 120.7 ? C83 C84 C85 . . . 119.0(3) ? C83 C84 H84 . . . 120.5 ? C85 C84 H84 . . . 120.5 ? C84 C85 C86 . . . 119.0(4) ? C84 C85 H85 . . . 120.5 ? C86 C85 H85 . . . 120.5 ? N81 C86 C85 . . . 122.9(3) ? N81 C86 H86 . . . 118.5 ? C85 C86 H86 . . . 118.6 ? Ag7 N81' C82' . . . 120.7(2) ? Ag7 N81' C86' . . . 120.7(3) ? C82' N81' C86' . . . 117.9(3) ? C821 C82' N81' . . . 116.5(3) ? C821 C82' C83' . . . 121.1(3) ? N81' C82' C83' . . . 122.3(3) ? C82' C83' C84' . . . 119.0(3) ? C82' C83' H83' . . . 120.5 ? C84' C83' H83' . . . 120.5 ? C83' C84' C85' . . . 118.6(3) ? C83' C84' H84' . . . 120.7 ? C85' C84' H84' . . . 120.7 ? C84' C85' C86' . . . 118.7(3) ? C84' C85' H85' . . . 120.6 ? C86' C85' H85' . . . 120.7 ? N81' C86' C85' . . . 123.5(4) ? N81' C86' H86' . . . 118.3 ? C85' C86' H86' . . . 118.3 ? C91 O91 H91 . . . 101.0 ? O91 C91 C92 . . . 109.6(4) ? O91 C91 H91a . . . 109.2 ? O91 C91 H91b . . . 109.6 ? C92 C91 H91a . . . 109.2 ? C92 C91 H91b . . . 110.0 ? H91a C91 H91b . . . 109.2 ? C91 C92 H92a . . . 103.1 ? C91 C92 H92b . . . 109.3 ? C91 C92 H92c . . . 108.3 ? H92a C92 H92b . . . 111.9 ? H92a C92 H92c . . . 114.0 ? H92b C92 H92c . . . 109.8 ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion _geom_torsion_publ_flag #<< enter YES for value to be published ? ? ? ? ? ? ? ? ? ? loop_ _geom_hbond_atom_site_label_D _geom_hbond_atom_site_label_H _geom_hbond_atom_site_label_A _geom_hbond_site_symmetry_D _geom_hbond_site_symmetry_H _geom_hbond_site_symmetry_A _geom_hbond_distance_DH _geom_hbond_distance_HA _geom_hbond_distance_DA _geom_hbond_angle_DHA _geom_hbond_publ_flag #<< enter YES for value to be published ? ? ? ? ? ? ? ? ? ? ? #-------------------------------------------------------------------------- # Special items requested by author for inclusion in paper #-------------------------------------------------------------------------- loop_ _publ_manuscript_incl_extra_item _publ_manuscript_incl_extra_defn ? ? #-------------------------------------------------------------------------- # Items which are non-mandatory for Acta C submissions #-------------------------------------------------------------------------- loop_ _geom_contact_atom_site_label_1 _geom_contact_atom_site_label_2 _geom_contact_distance _geom_contact_site_symmetry_1 _geom_contact_site_symmetry_2 _geom_contact_publ_flag ? ? ? ? ? ? _atom_sites_solution_primary ? _atom_sites_solution_secondary ? _atom_sites_solution_hydrogens ? _geom_special_details ? _cell_special_details ; ? ; _exptl_special_details ; ? ; _diffrn_special_details ; ? ; _chemical_compound_source ? _chemical_name_systematic ? _chemical_name_common ? _chemical_formula_analytical ? _chemical_formula_structural ? _exptl_crystal_F_000 3508 loop_ _diffrn_standard_refln_index_h _diffrn_standard_refln_index_k _diffrn_standard_refln_index_l ? ? ? loop_ _diffrn_attenuator_code _diffrn_attenuator_scale ? ? _reflns_limit_h_min 0 _reflns_limit_h_max 24 _reflns_limit_k_min -32 _reflns_limit_k_max 34 _reflns_limit_l_min -35 _reflns_limit_l_max 36 _reflns_number_observed ? _reflns_d_resolution_high .586 _reflns_d_resolution_low 10.497 _diffrn_reflns_av_sigmaI/netI .131 _diffrn_reflns_theta_min 1.94 _diffrn_reflns_reduction_process ? _diffrn_ambient_temperature 150 _diffrn_radiation_source 'sealed tube' _diffrn_radiation_monochromator graphite _diffrn_radiation_detector 'CCD area detector' _refine_ls_extinction_expression ? _refine_ls_matrix_type full _refine_ls_number_restraints 0 _refine_ls_number_constraints 0 _refine_ls_R_factor_all .097 _refine_ls_wR_factor_all .055 _refine_ls_goodness_of_fit_all 1.077 _refine_ls_shift/su_mean .0002 #========================================================================== # Structure Factor lists should be submitted as separate files #========================================================================== #data_ # but for xtal use the refln data is needed in same block #-end-end-end-end-end-end-end-end-end-end-end-end-end-end-end-end-end-end