# Electronic Supplementary Material (ESI) for Dalton Transactions # This journal is © The Royal Society of Chemistry 2011 data_global _journal_name_full 'Dalton Trans.' _journal_coden_cambridge 0222 _publ_contact_author_name 'Wojciech Grochala' _publ_contact_author_address ; ICM, University of Warsaw, Pawinskiego 5a, 02-106 Warsaw, Poland ; _publ_contact_author_email wg22@cornell.edu _publ_contact_author_fax ? _publ_contact_author_phone 48225540828 _publ_contact_letter ? _publ_requested_category ; ? ; # TITLE AND AUTHOR LIST _publ_section_title ; ? ; _publ_section_title_footnote ; ? ; _publ_author_address ; ? ; _publ_section_abstract ; ? ; _publ_section_experimental ; ? ; _publ_section_comment ; ? ; _publ_section_references ; ? ; _publ_section_figure_captions ; ? ; loop_ _publ_author_name 'Wojciech Grochala' 'Michal Ksawery Cyranski' 'Mariana Derzsi' 'Tomasz Michalowski' 'Przemyslaw Malinowski' 'Zoran Mazej' 'Dominik Kurzydlowski' 'Wiktor Kozminski' 'Armand Budzianowski' 'Piotr Leszczynski' data_compound2 _database_code_depnum_ccdc_archive 'CCDC 851923' #TrackingRef '- AgOTf_LN2_deposited_MXC.CIF' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C Ag F3 O3 S' _chemical_formula_weight 256.95 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Ag Ag -0.8971 1.1015 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting Trigonal _symmetry_space_group_name_H-M R-3 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-y, x-y, z' '-x+y, -x, z' 'x+2/3, y+1/3, z+1/3' '-y+2/3, x-y+1/3, z+1/3' '-x+y+2/3, -x+1/3, z+1/3' 'x+1/3, y+2/3, z+2/3' '-y+1/3, x-y+2/3, z+2/3' '-x+y+1/3, -x+2/3, z+2/3' '-x, -y, -z' 'y, -x+y, -z' 'x-y, x, -z' '-x+2/3, -y+1/3, -z+1/3' 'y+2/3, -x+y+1/3, -z+1/3' 'x-y+2/3, x+1/3, -z+1/3' '-x+1/3, -y+2/3, -z+2/3' 'y+1/3, -x+y+2/3, -z+2/3' 'x-y+1/3, x+2/3, -z+2/3' _cell_length_a 5.312(3) _cell_length_b 5.312(3) _cell_length_c 32.66(2) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 120.00 _cell_volume 798.1(8) _cell_formula_units_Z 6 _cell_measurement_temperature 100(2) _cell_measurement_reflns_used ? _cell_measurement_theta_min ? _cell_measurement_theta_max ? _exptl_crystal_description unspecified _exptl_crystal_colour ? _exptl_crystal_size_max 0.21 _exptl_crystal_size_mid 0.10 _exptl_crystal_size_min 0.06 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 3.208 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 720 _exptl_absorpt_coefficient_mu 4.177 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.38 _exptl_absorpt_correction_T_max 0.78 _exptl_absorpt_process_details ; CrysAlis RED, Oxford Diffraction Ltd., Version 1.171.28cycle4 beta (release 11-11-2005 CrysAlis171 .NET) (compiled Nov 11 2005,15:50:43) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm. ; _exptl_special_details ; ? ; _diffrn_ambient_temperature 100(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'KM4 CCD' _diffrn_measurement_method 'omega scan' _diffrn_detector_area_resol_mean 8.6479 _diffrn_standards_number '1 frame' _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 4173 _diffrn_reflns_av_R_equivalents 0.1657 _diffrn_reflns_av_sigmaI/netI 0.1723 _diffrn_reflns_limit_h_min -6 _diffrn_reflns_limit_h_max 6 _diffrn_reflns_limit_k_min -6 _diffrn_reflns_limit_k_max 6 _diffrn_reflns_limit_l_min -38 _diffrn_reflns_limit_l_max 38 _diffrn_reflns_theta_min 4.47 _diffrn_reflns_theta_max 25.03 _reflns_number_total 323 _reflns_number_gt 156 _reflns_threshold_expression >2sigma(I) _computing_data_collection ; CrysAlis CCD, Oxford Diffraction Ltd., Version 1.171.28cycle4 beta (release 11-11-2005 CrysAlis171 .NET) (compiled Nov 11 2005,15:50:43) ; _computing_cell_refinement ; CrysAlis RED, Oxford Diffraction Ltd., Version 1.171.28cycle4 beta (release 11-11-2005 CrysAlis171 .NET) (compiled Nov 11 2005,15:50:43) ; _computing_data_reduction ; CrysAlis RED, Oxford Diffraction Ltd., Version 1.171.28cycle4 beta (release 11-11-2005 CrysAlis171 .NET) (compiled Nov 11 2005,15:50:43) ; _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'Mercury 2.2' _computing_publication_material SHELXTL-97 _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0197P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens none _refine_ls_hydrogen_treatment none _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 323 _refine_ls_number_parameters 28 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.1010 _refine_ls_R_factor_gt 0.0409 _refine_ls_wR_factor_ref 0.0594 _refine_ls_wR_factor_gt 0.0534 _refine_ls_goodness_of_fit_ref 0.773 _refine_ls_restrained_S_all 0.773 _refine_ls_shift/su_max 0.000 _refine_ls_shift/su_mean 0.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Ag1 Ag 0.6667 0.3333 -0.00115(4) 0.0439(5) Uani 1 3 d S . . S2 S 1.0000 1.0000 0.05702(13) 0.0308(12) Uani 1 3 d S . . O1 O 0.7395(10) 0.7349(10) 0.04625(17) 0.0339(16) Uani 1 1 d . . . F2 F 1.2247(13) 1.2363(13) 0.1264(2) 0.104(3) Uani 1 1 d . . . C3 C 1.0000 1.0000 0.1137(7) 0.076(7) Uani 1 3 d S . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Ag1 0.0295(5) 0.0295(5) 0.0728(13) 0.000 0.000 0.0147(3) S2 0.0259(15) 0.0259(15) 0.041(4) 0.000 0.000 0.0129(8) O1 0.033(4) 0.023(3) 0.035(4) -0.004(3) -0.002(3) 0.006(3) F2 0.111(6) 0.119(6) 0.049(5) -0.037(4) -0.035(4) 0.034(4) C3 0.064(9) 0.064(9) 0.10(2) 0.000 0.000 0.032(5) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Ag1 O1 2.485(5) 11 ? Ag1 O1 2.485(5) 12_655 ? Ag1 O1 2.485(5) 10_665 ? Ag1 O1 2.504(5) 3_665 ? Ag1 O1 2.504(5) 2_655 ? Ag1 O1 2.504(5) . ? Ag1 Ag1 3.0676(15) 10_765 ? Ag1 Ag1 3.0676(15) 10_655 ? Ag1 Ag1 3.0676(15) 10_665 ? S2 O1 1.440(5) . ? S2 O1 1.440(5) 3_675 ? S2 O1 1.440(5) 2_765 ? S2 C3 1.85(2) . ? O1 Ag1 2.485(5) 10_665 ? F2 C3 1.295(8) . ? C3 F2 1.295(8) 3_675 ? C3 F2 1.295(8) 2_765 ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag O1 Ag1 O1 88.44(18) 11 12_655 ? O1 Ag1 O1 88.44(18) 11 10_665 ? O1 Ag1 O1 88.44(18) 12_655 10_665 ? O1 Ag1 O1 83.7(2) 11 3_665 ? O1 Ag1 O1 104.12(15) 12_655 3_665 ? O1 Ag1 O1 164.93(17) 10_665 3_665 ? O1 Ag1 O1 104.12(15) 11 2_655 ? O1 Ag1 O1 164.93(17) 12_655 2_655 ? O1 Ag1 O1 83.7(2) 10_665 2_655 ? O1 Ag1 O1 85.80(18) 3_665 2_655 ? O1 Ag1 O1 164.93(17) 11 . ? O1 Ag1 O1 83.7(2) 12_655 . ? O1 Ag1 O1 104.12(15) 10_665 . ? O1 Ag1 O1 85.80(18) 3_665 . ? O1 Ag1 O1 85.80(18) 2_655 . ? O1 Ag1 Ag1 83.58(11) 11 10_765 ? O1 Ag1 Ag1 52.35(12) 12_655 10_765 ? O1 Ag1 Ag1 140.02(14) 10_665 10_765 ? O1 Ag1 Ag1 51.77(12) 3_665 10_765 ? O1 Ag1 Ag1 136.24(13) 2_655 10_765 ? O1 Ag1 Ag1 81.43(11) . 10_765 ? O1 Ag1 Ag1 52.35(12) 11 10_655 ? O1 Ag1 Ag1 140.02(14) 12_655 10_655 ? O1 Ag1 Ag1 83.58(11) 10_665 10_655 ? O1 Ag1 Ag1 81.43(11) 3_665 10_655 ? O1 Ag1 Ag1 51.77(12) 2_655 10_655 ? O1 Ag1 Ag1 136.24(13) . 10_655 ? Ag1 Ag1 Ag1 119.940(5) 10_765 10_655 ? O1 Ag1 Ag1 140.02(14) 11 10_665 ? O1 Ag1 Ag1 83.58(11) 12_655 10_665 ? O1 Ag1 Ag1 52.35(12) 10_665 10_665 ? O1 Ag1 Ag1 136.24(13) 3_665 10_665 ? O1 Ag1 Ag1 81.43(11) 2_655 10_665 ? O1 Ag1 Ag1 51.77(12) . 10_665 ? Ag1 Ag1 Ag1 119.940(5) 10_765 10_665 ? Ag1 Ag1 Ag1 119.940(5) 10_655 10_665 ? O1 S2 O1 114.2(2) . 3_675 ? O1 S2 O1 114.2(2) . 2_765 ? O1 S2 O1 114.2(2) 3_675 2_765 ? O1 S2 C3 104.1(3) . . ? O1 S2 C3 104.1(3) 3_675 . ? O1 S2 C3 104.1(3) 2_765 . ? S2 O1 Ag1 128.9(3) . 10_665 ? S2 O1 Ag1 130.4(3) . . ? Ag1 O1 Ag1 75.88(15) 10_665 . ? F2 C3 F2 110.1(11) . 3_675 ? F2 C3 F2 110.1(11) . 2_765 ? F2 C3 F2 110.1(11) 3_675 2_765 ? F2 C3 S2 108.8(11) . . ? F2 C3 S2 108.8(11) 3_675 . ? F2 C3 S2 108.8(11) 2_765 . ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag O1 S2 O1 Ag1 12.7(7) 3_675 . . 10_665 ? O1 S2 O1 Ag1 -121.46(19) 2_765 . . 10_665 ? C3 S2 O1 Ag1 125.6(3) . . . 10_665 ? O1 S2 O1 Ag1 118.6(2) 3_675 . . . ? O1 S2 O1 Ag1 -15.6(7) 2_765 . . . ? C3 S2 O1 Ag1 -128.5(3) . . . . ? O1 Ag1 O1 S2 16.3(8) 11 . . . ? O1 Ag1 O1 S2 -42.7(4) 12_655 . . . ? O1 Ag1 O1 S2 -129.4(5) 10_665 . . . ? O1 Ag1 O1 S2 62.1(5) 3_665 . . . ? O1 Ag1 O1 S2 148.1(4) 2_655 . . . ? Ag1 Ag1 O1 S2 10.1(4) 10_765 . . . ? Ag1 Ag1 O1 S2 135.0(3) 10_655 . . . ? Ag1 Ag1 O1 S2 -129.4(5) 10_665 . . . ? O1 Ag1 O1 Ag1 145.7(5) 11 . . 10_665 ? O1 Ag1 O1 Ag1 86.79(15) 12_655 . . 10_665 ? O1 Ag1 O1 Ag1 0.0 10_665 . . 10_665 ? O1 Ag1 O1 Ag1 -168.49(14) 3_665 . . 10_665 ? O1 Ag1 O1 Ag1 -82.4(2) 2_655 . . 10_665 ? Ag1 Ag1 O1 Ag1 139.57(13) 10_765 . . 10_665 ? Ag1 Ag1 O1 Ag1 -95.51(16) 10_655 . . 10_665 ? O1 S2 C3 F2 -178.4(4) . . . . ? O1 S2 C3 F2 -58.4(4) 3_675 . . . ? O1 S2 C3 F2 61.6(4) 2_765 . . . ? O1 S2 C3 F2 61.6(4) . . . 3_675 ? O1 S2 C3 F2 -178.4(4) 3_675 . . 3_675 ? O1 S2 C3 F2 -58.4(4) 2_765 . . 3_675 ? O1 S2 C3 F2 -58.4(4) . . . 2_765 ? O1 S2 C3 F2 61.6(4) 3_675 . . 2_765 ? O1 S2 C3 F2 -178.4(4) 2_765 . . 2_765 ? _diffrn_measured_fraction_theta_max 0.985 _diffrn_reflns_theta_full 25.03 _diffrn_measured_fraction_theta_full 0.985 _refine_diff_density_max 1.766 _refine_diff_density_min -1.219 _refine_diff_density_rms 0.178 _publ_section_title_footnote ; ? ; _publ_section_abstract ; ? ; _publ_section_experimental ; ? ; _publ_section_comment ; ? ; _publ_section_references ; ? ; _publ_section_figure_captions ; ? ; data_compound1 _database_code_depnum_ccdc_archive 'CCDC 851924' #TrackingRef '- AgSO3F_LN2_deposited_MXC.CIF' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'Ag F O3 S' _chemical_formula_weight 206.93 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source Ag Ag -0.8971 1.1015 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting Monoclinic _symmetry_space_group_name_H-M P21/m loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z' '-x, -y, -z' 'x, -y-1/2, z' _cell_length_a 5.4128(10) _cell_length_b 8.1739(14) _cell_length_c 7.5436(17) _cell_angle_alpha 90.00 _cell_angle_beta 94.599(18) _cell_angle_gamma 90.00 _cell_volume 332.68(11) _cell_formula_units_Z 4 _cell_measurement_temperature 100(2) _cell_measurement_reflns_used ? _cell_measurement_theta_min ? _cell_measurement_theta_max ? _exptl_crystal_description prismatic _exptl_crystal_colour colourless _exptl_crystal_size_max 0.37 _exptl_crystal_size_mid 0.20 _exptl_crystal_size_min 0.16 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 4.131 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 384 _exptl_absorpt_coefficient_mu 6.542 _exptl_absorpt_correction_type analytical _exptl_absorpt_correction_T_min 0.18 _exptl_absorpt_correction_T_max 0.39 _exptl_absorpt_process_details ; CrysAlis RED, Oxford Diffraction Ltd., Version 1.171.28cycle2 beta (release 25-10-2005 CrysAlis171 .NET) (compiled Oct 25 2005,08:50:05) Analytical numeric absorption correction using a multifaceted crystal model based on expressions derived by R.C. Clark & J.S. Reid. ; _exptl_special_details ; ? ; _diffrn_ambient_temperature 100(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'KM4 CCD' _diffrn_measurement_method 'omega scan' _diffrn_detector_area_resol_mean 8.6479 _diffrn_standards_number '1 frame' _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 2798 _diffrn_reflns_av_R_equivalents 0.0183 _diffrn_reflns_av_sigmaI/netI 0.0145 _diffrn_reflns_limit_h_min -6 _diffrn_reflns_limit_h_max 7 _diffrn_reflns_limit_k_min -10 _diffrn_reflns_limit_k_max 10 _diffrn_reflns_limit_l_min -9 _diffrn_reflns_limit_l_max 9 _diffrn_reflns_theta_min 3.68 _diffrn_reflns_theta_max 28.67 _reflns_number_total 843 _reflns_number_gt 810 _reflns_threshold_expression >2sigma(I) _computing_data_collection ; CrysAlis CCD, Oxford Diffraction Ltd., Version 1.171.28cycle2 beta (release 25-10-2005 CrysAlis171 .NET) (compiled Oct 25 2005,08:50:05) ; _computing_cell_refinement ; CrysAlis RED, Oxford Diffraction Ltd., Version 1.171.28cycle2 beta (release 25-10-2005 CrysAlis171 .NET) (compiled Oct 25 2005,08:50:05) ; _computing_data_reduction ; CrysAlis RED, Oxford Diffraction Ltd., Version 1.171.28cycle2 beta (release 25-10-2005 CrysAlis171 .NET) (compiled Oct 25 2005,08:50:05) ; _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'Mercury 2.2' _computing_publication_material SHELXTL-98 _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.1312P)^2^+1.3185P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens none _refine_ls_hydrogen_treatment none _refine_ls_extinction_method SHELXL _refine_ls_extinction_coef 0.028(6) _refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^ _refine_ls_number_reflns 843 _refine_ls_number_parameters 65 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0625 _refine_ls_R_factor_gt 0.0611 _refine_ls_wR_factor_ref 0.1688 _refine_ls_wR_factor_gt 0.1670 _refine_ls_goodness_of_fit_ref 1.131 _refine_ls_restrained_S_all 1.131 _refine_ls_shift/su_max 0.000 _refine_ls_shift/su_mean 0.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Ag1 Ag 0.21128(10) 0.01217(7) 0.20850(8) 0.0212(4) Uani 1 1 d . . . S1 S -0.3171(4) -0.2500 0.1774(3) 0.0122(6) Uani 1 2 d S . . S2 S 0.7278(4) 0.2500 0.3471(3) 0.0196(6) Uani 1 2 d S . . O1 O -0.2138(9) -0.1003(6) 0.1149(6) 0.0181(10) Uani 1 1 d . . . O2 O -0.5868(12) -0.2500 0.1716(8) 0.0149(13) Uani 1 2 d S . . O3 O 0.4906(12) 0.2500 0.2462(9) 0.0172(14) Uani 1 2 d S . . O4 O 0.9428(12) 0.2500 0.2466(9) 0.0152(13) Uani 1 2 d S . . F1 F -0.2339(12) -0.2500 0.3790(8) 0.0213(13) Uani 1 2 d S . . O5 O 0.7401(8) 0.1050(6) 0.4681(5) 0.0205(10) Uani 0.50 1 d P . . F2 F 0.7401(8) 0.1050(6) 0.4681(5) 0.0205(10) Uani 0.50 1 d P . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Ag1 0.0123(5) 0.0101(5) 0.0412(6) -0.00023(17) 0.0021(3) 0.00021(15) S1 0.0121(10) 0.0102(12) 0.0143(9) 0.000 0.0004(7) 0.000 S2 0.0092(11) 0.0394(16) 0.0098(10) 0.000 -0.0011(8) 0.000 O1 0.016(2) 0.013(2) 0.026(2) -0.0001(18) 0.0043(17) -0.0024(17) O2 0.014(3) 0.017(3) 0.014(3) 0.000 0.002(2) 0.000 O3 0.010(3) 0.021(4) 0.020(3) 0.000 -0.007(2) 0.000 O4 0.010(3) 0.014(3) 0.021(3) 0.000 0.002(2) 0.000 F1 0.023(3) 0.021(3) 0.019(3) 0.000 -0.005(2) 0.000 O5 0.027(2) 0.017(2) 0.0177(18) 0.0034(16) 0.0009(16) 0.0007(18) F2 0.027(2) 0.017(2) 0.0177(18) 0.0034(16) 0.0009(16) 0.0007(18) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Ag1 O2 2.432(3) 1_655 ? Ag1 O4 2.458(4) 1_455 ? Ag1 O3 2.465(4) . ? Ag1 O1 2.525(5) . ? Ag1 O1 2.545(5) 3 ? S1 O1 1.440(5) 4 ? S1 O1 1.440(5) . ? S1 O2 1.457(7) . ? S1 F1 1.551(6) . ? S2 O4 1.439(6) . ? S2 O3 1.439(6) . ? S2 F2 1.494(5) 4_565 ? S2 O5 1.494(5) 4_565 ? S2 O5 1.494(5) . ? O1 Ag1 2.545(5) 3 ? O2 Ag1 2.432(3) 4_455 ? O2 Ag1 2.432(3) 1_455 ? O3 Ag1 2.465(4) 4_565 ? O4 Ag1 2.458(4) 4_665 ? O4 Ag1 2.458(4) 1_655 ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag O2 Ag1 O4 170.34(19) 1_655 1_455 ? O2 Ag1 O3 115.53(19) 1_655 . ? O4 Ag1 O3 74.08(18) 1_455 . ? O2 Ag1 O1 93.14(18) 1_655 . ? O4 Ag1 O1 77.69(17) 1_455 . ? O3 Ag1 O1 148.87(16) . . ? O2 Ag1 O1 95.90(18) 1_655 3 ? O4 Ag1 O1 86.37(19) 1_455 3 ? O3 Ag1 O1 80.61(19) . 3 ? O1 Ag1 O1 84.82(16) . 3 ? O1 S1 O1 116.3(4) 4 . ? O1 S1 O2 113.9(2) 4 . ? O1 S1 O2 113.9(2) . . ? O1 S1 F1 103.4(2) 4 . ? O1 S1 F1 103.4(2) . . ? O2 S1 F1 104.0(4) . . ? O4 S2 O3 116.5(5) . . ? O4 S2 F2 108.9(2) . 4_565 ? O3 S2 F2 108.5(3) . 4_565 ? O4 S2 O5 108.9(2) . 4_565 ? O3 S2 O5 108.5(3) . 4_565 ? O4 S2 O5 108.9(2) . . ? O3 S2 O5 108.5(3) . . ? F2 S2 O5 105.0(4) 4_565 . ? O5 S2 O5 105.0(4) 4_565 . ? S1 O1 Ag1 125.9(3) . . ? S1 O1 Ag1 125.9(3) . 3 ? Ag1 O1 Ag1 95.18(16) . 3 ? S1 O2 Ag1 117.06(15) . 4_455 ? S1 O2 Ag1 117.06(15) . 1_455 ? Ag1 O2 Ag1 123.6(3) 4_455 1_455 ? S2 O3 Ag1 125.02(16) . . ? S2 O3 Ag1 125.02(16) . 4_565 ? Ag1 O3 Ag1 104.1(2) . 4_565 ? S2 O4 Ag1 124.91(15) . 4_665 ? S2 O4 Ag1 124.91(15) . 1_655 ? Ag1 O4 Ag1 104.6(2) 4_665 1_655 ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag O1 S1 O1 Ag1 -71.7(5) 4 . . . ? O2 S1 O1 Ag1 152.9(3) . . . . ? F1 S1 O1 Ag1 40.8(4) . . . . ? O1 S1 O1 Ag1 59.8(5) 4 . . 3 ? O2 S1 O1 Ag1 -75.6(4) . . . 3 ? F1 S1 O1 Ag1 172.3(3) . . . 3 ? O2 Ag1 O1 S1 46.8(3) 1_655 . . . ? O4 Ag1 O1 S1 -130.1(4) 1_455 . . . ? O3 Ag1 O1 S1 -155.4(4) . . . . ? O1 Ag1 O1 S1 142.5(4) 3 . . . ? O2 Ag1 O1 Ag1 -95.65(18) 1_655 . . 3 ? O4 Ag1 O1 Ag1 87.4(2) 1_455 . . 3 ? O3 Ag1 O1 Ag1 62.2(4) . . . 3 ? O1 Ag1 O1 Ag1 0.0 3 . . 3 ? O1 S1 O2 Ag1 30.0(4) 4 . . 4_455 ? O1 S1 O2 Ag1 166.5(3) . . . 4_455 ? F1 S1 O2 Ag1 -81.7(3) . . . 4_455 ? O1 S1 O2 Ag1 -166.5(3) 4 . . 1_455 ? O1 S1 O2 Ag1 -30.0(4) . . . 1_455 ? F1 S1 O2 Ag1 81.7(3) . . . 1_455 ? O4 S2 O3 Ag1 105.6(4) . . . . ? F2 S2 O3 Ag1 -131.1(3) 4_565 . . . ? O5 S2 O3 Ag1 -131.1(3) 4_565 . . . ? O5 S2 O3 Ag1 -17.6(5) . . . . ? O4 S2 O3 Ag1 -105.6(4) . . . 4_565 ? F2 S2 O3 Ag1 17.6(5) 4_565 . . 4_565 ? O5 S2 O3 Ag1 17.6(5) 4_565 . . 4_565 ? O5 S2 O3 Ag1 131.1(3) . . . 4_565 ? O2 Ag1 O3 S2 -38.7(5) 1_655 . . . ? O4 Ag1 O3 S2 140.4(5) 1_455 . . . ? O1 Ag1 O3 S2 166.0(3) . . . . ? O1 Ag1 O3 S2 -130.8(5) 3 . . . ? O2 Ag1 O3 Ag1 167.3(2) 1_655 . . 4_565 ? O4 Ag1 O3 Ag1 -13.6(2) 1_455 . . 4_565 ? O1 Ag1 O3 Ag1 12.0(5) . . . 4_565 ? O1 Ag1 O3 Ag1 75.2(2) 3 . . 4_565 ? O3 S2 O4 Ag1 105.3(4) . . . 4_665 ? F2 S2 O4 Ag1 -17.7(5) 4_565 . . 4_665 ? O5 S2 O4 Ag1 -17.7(5) 4_565 . . 4_665 ? O5 S2 O4 Ag1 -131.7(3) . . . 4_665 ? O3 S2 O4 Ag1 -105.3(4) . . . 1_655 ? F2 S2 O4 Ag1 131.7(3) 4_565 . . 1_655 ? O5 S2 O4 Ag1 131.7(3) 4_565 . . 1_655 ? O5 S2 O4 Ag1 17.7(5) . . . 1_655 ? _diffrn_measured_fraction_theta_max 0.925 _diffrn_reflns_theta_full 27.50 _diffrn_measured_fraction_theta_full 0.987 _refine_diff_density_max 5.203 _refine_diff_density_min -1.744 _refine_diff_density_rms 0.606