# Electronic Supplementary Material (ESI) for Physical Chemistry Chemical Physics # This journal is © The Owner Societies 2012 data_global _journal_name_full Phys.Chem.Chem.Phys.(PCCP) _journal_coden_cambridge 1326 _journal_year ? _journal_volume ? _journal_page_first ? _publ_contact_author_email Jan.Fransaer@mtm.kuleuven.be _publ_contact_author_name 'Schaltin, Stijn' loop_ _publ_author_name 'Stijn Schaltin' 'Jan Fransaer' 'Neil Brooks' 'Linda Stappers' 'Kristof Vanhecke' 'Luc Van Meervelt' 'Koen Binnemans' data_kb11 _database_code_depnum_ccdc_archive 'CCDC 846080' #TrackingRef '- kb11-[Ag(MeCN)Tf2N]_kristof.cif' _audit_creation_method SHELXL-97 _chemical_name_systematic ; acetonitrile silver bis(trifluoromethyl)sulfonylimide ; _chemical_name_common 'acetonitrile silver bistriflimide' _chemical_melting_point 363 _chemical_formula_moiety 'C4 H3 Ag F6 N2 O4 S2' _chemical_formula_sum 'C4 H3 Ag F6 N2 O4 S2' _chemical_formula_weight 429.07 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Ag Ag 0.1306 4.2820 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 21/c' _symmetry_space_group_name_Hall '-P 2ybc' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y-1/2, z-1/2' _cell_length_a 7.6535(3) _cell_length_b 18.7315(8) _cell_length_c 8.4452(4) _cell_angle_alpha 90.00 _cell_angle_beta 99.254(2) _cell_angle_gamma 90.00 _cell_volume 1194.96(9) _cell_formula_units_Z 4 _cell_measurement_temperature 100(2) _cell_measurement_reflns_used 4425 _cell_measurement_theta_min 4.72 _cell_measurement_theta_max 71.05 _exptl_crystal_description block _exptl_crystal_colour colourless _exptl_crystal_size_max 0.30 _exptl_crystal_size_mid 0.18 _exptl_crystal_size_min 0.12 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 2.385 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 824 _exptl_absorpt_coefficient_mu 17.758 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.076 _exptl_absorpt_correction_T_max 0.224 _exptl_absorpt_process_details SADABS _exptl_special_details ; ? ; _diffrn_ambient_temperature 100(2) _diffrn_radiation_wavelength 1.54178 _diffrn_radiation_type CuK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator 'crossed G\"obel mirrors' _diffrn_measurement_device_type 'SMART 6000' _diffrn_measurement_method '\w scans' _diffrn_detector_area_resol_mean ? _diffrn_reflns_number 10410 _diffrn_reflns_av_R_equivalents 0.0696 _diffrn_reflns_av_sigmaI/netI 0.0523 _diffrn_reflns_limit_h_min -9 _diffrn_reflns_limit_h_max 9 _diffrn_reflns_limit_k_min -22 _diffrn_reflns_limit_k_max 22 _diffrn_reflns_limit_l_min -10 _diffrn_reflns_limit_l_max 10 _diffrn_reflns_theta_min 5.81 _diffrn_reflns_theta_max 71.31 _reflns_number_total 2277 _reflns_number_gt 2073 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker SAINT' _computing_cell_refinement 'Bruker SAINT' _computing_data_reduction 'Bruker SMART' _computing_structure_solution 'SHELXS-97 (Sheldrick, 2008)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 2008)' _computing_molecular_graphics ? _computing_publication_material ; A.L.Spek (2010) PLATON, A Multipurpose Crystallographic Tool, Utrecht University, Utrecht, The Netherlands. ; _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^)+(0.0559P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment constr _refine_ls_extinction_method SHELXL _refine_ls_extinction_coef 0.0030(2) _refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^ _refine_ls_number_reflns 2277 _refine_ls_number_parameters 174 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0415 _refine_ls_R_factor_gt 0.0387 _refine_ls_wR_factor_ref 0.0974 _refine_ls_wR_factor_gt 0.0955 _refine_ls_goodness_of_fit_ref 1.105 _refine_ls_restrained_S_all 1.105 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Ag1 Ag 0.54440(4) 0.268472(15) 0.84433(3) 0.02067(17) Uani 1 1 d . . . C1 C 0.0643(5) 0.2054(2) 0.8734(5) 0.0212(8) Uani 1 1 d . . . F2 F 0.0019(4) 0.18919(19) 0.7240(3) 0.0382(7) Uani 1 1 d . . . F3 F 0.1166(4) 0.27327(13) 0.8801(4) 0.0357(7) Uani 1 1 d . . . F4 F -0.0618(3) 0.19712(14) 0.9620(3) 0.0279(6) Uani 1 1 d . . . S5 S 0.25299(11) 0.14814(5) 0.95535(10) 0.0140(2) Uani 1 1 d . . . O6 O 0.1876(4) 0.07685(15) 0.9425(4) 0.0221(6) Uani 1 1 d . . . O7 O 0.3131(4) 0.17829(18) 1.1096(4) 0.0257(6) Uani 1 1 d . . . N8 N 0.3967(4) 0.16542(17) 0.8420(4) 0.0166(6) Uani 1 1 d . . . S9 S 0.41648(13) 0.11866(5) 0.68646(11) 0.0185(2) Uani 1 1 d . . . O10 O 0.5205(5) 0.16096(18) 0.5948(4) 0.0320(7) Uani 1 1 d . . . O11 O 0.2586(4) 0.08520(18) 0.6102(4) 0.0266(7) Uani 1 1 d . . . C12 C 0.5685(5) 0.0458(2) 0.7648(5) 0.0226(8) Uani 1 1 d . . . F13 F 0.6319(5) 0.01649(19) 0.6437(4) 0.0485(9) Uani 1 1 d . . . F14 F 0.4825(4) -0.00371(14) 0.8334(4) 0.0375(7) Uani 1 1 d . . . F15 F 0.7007(4) 0.06963(15) 0.8698(4) 0.0380(7) Uani 1 1 d . . . N16 N 0.7389(5) 0.3459(2) 0.8007(5) 0.0261(8) Uani 1 1 d . . . C17 C 0.8400(5) 0.3886(2) 0.7878(5) 0.0202(8) Uani 1 1 d . . . C18 C 0.9737(6) 0.4420(2) 0.7708(5) 0.0230(8) Uani 1 1 d . . . H18A H 0.9753 0.4508 0.6566 0.035 Uiso 1 1 calc R . . H18B H 1.0900 0.4247 0.8218 0.035 Uiso 1 1 calc R . . H18C H 0.9457 0.4865 0.8224 0.035 Uiso 1 1 calc R . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Ag1 0.0153(2) 0.0174(2) 0.0307(2) -0.00004(11) 0.00778(13) -0.00261(9) C1 0.0150(18) 0.017(2) 0.033(2) 0.0017(17) 0.0103(16) 0.0024(15) F2 0.0286(14) 0.0545(19) 0.0298(13) 0.0040(13) -0.0005(11) 0.0184(13) F3 0.0277(15) 0.0132(12) 0.072(2) 0.0099(12) 0.0244(14) 0.0077(9) F4 0.0175(12) 0.0251(13) 0.0450(14) 0.0028(11) 0.0170(11) 0.0018(9) S5 0.0141(4) 0.0086(4) 0.0202(4) -0.0007(3) 0.0056(3) 0.0002(3) O6 0.0265(15) 0.0098(13) 0.0320(14) 0.0008(11) 0.0106(12) -0.0034(11) O7 0.0220(15) 0.0310(16) 0.0249(14) -0.0070(13) 0.0059(12) -0.0025(12) N8 0.0154(15) 0.0092(14) 0.0268(16) -0.0037(13) 0.0083(13) -0.0016(11) S9 0.0204(5) 0.0141(4) 0.0225(4) 0.0004(4) 0.0082(4) 0.0076(3) O10 0.0407(19) 0.0240(16) 0.0370(17) 0.0062(14) 0.0240(15) 0.0093(14) O11 0.0265(15) 0.0287(16) 0.0232(13) -0.0078(13) -0.0001(12) 0.0090(13) C12 0.0182(19) 0.0166(18) 0.033(2) -0.0067(17) 0.0055(16) 0.0058(15) F13 0.054(2) 0.0445(19) 0.0494(17) -0.0101(15) 0.0148(15) 0.0325(16) F14 0.0350(16) 0.0140(12) 0.0630(19) 0.0089(13) 0.0058(13) 0.0046(11) F15 0.0244(13) 0.0231(13) 0.0608(18) -0.0043(13) -0.0105(13) 0.0054(11) N16 0.0187(17) 0.0186(18) 0.043(2) 0.0025(16) 0.0101(15) -0.0038(14) C17 0.0176(18) 0.0185(19) 0.0256(18) 0.0032(16) 0.0071(15) 0.0046(16) C18 0.022(2) 0.0158(19) 0.031(2) 0.0022(16) 0.0031(16) -0.0029(15) _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 N16 2.153(4) . ? Ag1 N8 2.236(3) . ? Ag1 O10 2.526(3) 4_566 ? Ag1 O7 2.632(3) 4_565 ? C1 F2 1.311(5) . ? C1 F4 1.322(5) . ? C1 F3 1.332(5) . ? C1 S5 1.842(4) . ? S5 O6 1.424(3) . ? S5 O7 1.426(3) . ? S5 N8 1.603(3) . ? N8 S9 1.606(3) . ? S9 O11 1.420(3) . ? S9 O10 1.435(3) . ? S9 C12 1.845(4) . ? O10 Ag1 2.526(3) 4_565 ? C12 F15 1.311(5) . ? C12 F13 1.320(5) . ? C12 F14 1.324(6) . ? N16 C17 1.130(6) . ? C17 C18 1.454(6) . ? 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 N16 Ag1 N8 160.60(13) . . ? N16 Ag1 O10 86.31(13) . 4_566 ? N8 Ag1 O10 110.78(11) . 4_566 ? N16 Ag1 O7 90.89(13) . 4_565 ? N8 Ag1 O7 92.44(11) . 4_565 ? O10 Ag1 O7 107.58(11) 4_566 4_565 ? F2 C1 F4 109.4(4) . . ? F2 C1 F3 108.8(4) . . ? F4 C1 F3 109.2(4) . . ? F2 C1 S5 111.7(3) . . ? F4 C1 S5 108.6(3) . . ? F3 C1 S5 109.1(3) . . ? O6 S5 O7 119.93(19) . . ? O6 S5 N8 114.23(17) . . ? O7 S5 N8 108.29(18) . . ? O6 S5 C1 105.80(19) . . ? O7 S5 C1 103.3(2) . . ? N8 S5 C1 103.29(18) . . ? S5 N8 S9 122.8(2) . . ? S5 N8 Ag1 124.31(17) . . ? S9 N8 Ag1 111.35(17) . . ? O11 S9 O10 120.3(2) . . ? O11 S9 N8 115.24(18) . . ? O10 S9 N8 105.89(19) . . ? O11 S9 C12 106.1(2) . . ? O10 S9 C12 103.2(2) . . ? N8 S9 C12 104.31(19) . . ? S9 O10 Ag1 149.5(2) . 4_565 ? F15 C12 F13 109.0(4) . . ? F15 C12 F14 109.0(4) . . ? F13 C12 F14 108.5(4) . . ? F15 C12 S9 111.4(3) . . ? F13 C12 S9 108.6(3) . . ? F14 C12 S9 110.2(3) . . ? C17 N16 Ag1 175.2(4) . . ? N16 C17 C18 178.4(4) . . ? _diffrn_measured_fraction_theta_max 0.980 _diffrn_reflns_theta_full 66.50 _diffrn_measured_fraction_theta_full 0.997 _refine_diff_density_max 1.255 _refine_diff_density_min -1.608 _refine_diff_density_rms 0.171 # Attachment '- kb22-[Ag(EtIz)2][Tf2N]_kristof.cif' data_kb22 _database_code_depnum_ccdc_archive 'CCDC 846081' #TrackingRef '- kb22-[Ag(EtIz)2][Tf2N]_kristof.cif' _audit_creation_method SHELXL-97 _chemical_name_systematic ; bis(1-ethylimidazome)silver bis(trifluoromethyl)sulfonylimide ; _chemical_name_common 'bis(1-ethylimidazome)silver bistrifimide' _chemical_melting_point 338 _chemical_formula_moiety 'C10 H16 Ag N4, C2 F6 N O4 S2' _chemical_formula_sum 'C12 H16 Ag F6 N5 O4 S2' _chemical_formula_weight 580.31 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Ag Ag 0.1306 4.2820 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 21/n' _symmetry_space_group_name_Hall '-P 2yn' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -y-1/2, z-1/2' _cell_length_a 14.9257(3) _cell_length_b 8.6793(2) _cell_length_c 16.5837(3) _cell_angle_alpha 90.00 _cell_angle_beta 108.6980(10) _cell_angle_gamma 90.00 _cell_volume 2034.94(7) _cell_formula_units_Z 4 _cell_measurement_temperature 100(2) _cell_measurement_reflns_used 6432 _cell_measurement_theta_min 3.47 _cell_measurement_theta_max 71.47 _exptl_crystal_description block _exptl_crystal_colour colourless _exptl_crystal_size_max 0.50 _exptl_crystal_size_mid 0.20 _exptl_crystal_size_min 0.10 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.894 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1152 _exptl_absorpt_coefficient_mu 10.673 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.076 _exptl_absorpt_correction_T_max 0.415 _exptl_absorpt_process_details SADABS _exptl_special_details ; ? ; _diffrn_ambient_temperature 100(2) _diffrn_radiation_wavelength 1.54178 _diffrn_radiation_type CuK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator 'crossed G\"obel mirrors' _diffrn_measurement_device_type 'SMART 6000' _diffrn_measurement_method '\w scans' _diffrn_detector_area_resol_mean ? _diffrn_reflns_number 17211 _diffrn_reflns_av_R_equivalents 0.0622 _diffrn_reflns_av_sigmaI/netI 0.0495 _diffrn_reflns_limit_h_min -18 _diffrn_reflns_limit_h_max 17 _diffrn_reflns_limit_k_min -9 _diffrn_reflns_limit_k_max 10 _diffrn_reflns_limit_l_min -20 _diffrn_reflns_limit_l_max 19 _diffrn_reflns_theta_min 3.47 _diffrn_reflns_theta_max 71.53 _reflns_number_total 3911 _reflns_number_gt 3500 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker SAINT' _computing_cell_refinement 'Bruker SAINT' _computing_data_reduction 'Bruker SMART' _computing_structure_solution 'SHELXS-97 (Sheldrick, 2008)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 2008)' _computing_molecular_graphics ? _computing_publication_material ; A.L.Spek (2010) PLATON, A Multipurpose Crystallographic Tool, Utrecht University, Utrecht, The Netherlands. ; _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^)+(0.0308P)^2^+0.2261P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment constr _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 3911 _refine_ls_number_parameters 273 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0341 _refine_ls_R_factor_gt 0.0297 _refine_ls_wR_factor_ref 0.0731 _refine_ls_wR_factor_gt 0.0708 _refine_ls_goodness_of_fit_ref 1.054 _refine_ls_restrained_S_all 1.054 _refine_ls_shift/su_max 0.002 _refine_ls_shift/su_mean 0.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Ag1 Ag 0.975526(12) 0.748572(19) 0.452349(11) 0.01645(8) Uani 1 1 d . . . N1 N 1.09770(15) 0.8831(2) 0.50586(14) 0.0163(4) Uani 1 1 d . . . C2 C 1.13902(17) 0.9770(3) 0.46595(16) 0.0158(5) Uani 1 1 d . . . H2 H 1.1178 0.9939 0.4062 0.019 Uiso 1 1 calc R . . N3 N 1.21485(15) 1.0453(2) 0.52080(14) 0.0160(4) Uani 1 1 d . . . C4 C 1.22253(19) 0.9930(3) 0.60119(16) 0.0191(5) Uani 1 1 d . . . H4 H 1.2693 1.0211 0.6531 0.023 Uiso 1 1 calc R . . C5 C 1.14942(19) 0.8929(3) 0.59102(17) 0.0201(5) Uani 1 1 d . . . H5 H 1.1362 0.8384 0.6356 0.024 Uiso 1 1 calc R . . C6 C 1.28064(19) 1.1517(3) 0.49997(18) 0.0212(5) Uani 1 1 d . . . H6A H 1.3063 1.2244 0.5478 0.025 Uiso 1 1 calc R . . H6B H 1.2459 1.2124 0.4490 0.025 Uiso 1 1 calc R . . C7 C 1.3614(2) 1.0680(3) 0.48307(18) 0.0243(6) Uani 1 1 d . . . H7A H 1.3977 1.0114 0.5343 0.036 Uiso 1 1 calc R . . H7B H 1.4027 1.1427 0.4681 0.036 Uiso 1 1 calc R . . H7C H 1.3362 0.9955 0.4359 0.036 Uiso 1 1 calc R . . N8 N 0.85386(15) 0.6095(3) 0.41284(14) 0.0181(4) Uani 1 1 d . . . C9 C 0.82856(18) 0.5156(3) 0.46511(16) 0.0164(5) Uani 1 1 d . . . H9 H 0.8659 0.4953 0.5223 0.020 Uiso 1 1 calc R . . N10 N 0.74319(15) 0.4530(2) 0.42628(14) 0.0168(4) Uani 1 1 d . . . C11 C 0.71186(19) 0.5100(3) 0.34468(17) 0.0212(5) Uani 1 1 d . . . H11 H 0.6537 0.4865 0.3020 0.025 Uiso 1 1 calc R . . C12 C 0.77999(19) 0.6060(3) 0.33705(17) 0.0215(5) Uani 1 1 d . . . H12 H 0.7774 0.6624 0.2873 0.026 Uiso 1 1 calc R . . C13 C 0.69295(18) 0.3485(3) 0.46649(18) 0.0218(5) Uani 1 1 d . . . H13A H 0.7389 0.3021 0.5177 0.026 Uiso 1 1 calc R . . H13B H 0.6642 0.2641 0.4264 0.026 Uiso 1 1 calc R . . C14 C 0.6167(3) 0.4294(4) 0.4918(3) 0.0461(9) Uani 1 1 d . . . H14A H 0.6454 0.5079 0.5348 0.069 Uiso 1 1 calc R . . H14B H 0.5828 0.3543 0.5154 0.069 Uiso 1 1 calc R . . H14C H 0.5722 0.4786 0.4417 0.069 Uiso 1 1 calc R . . C15 C 1.1413(2) 0.7282(3) 0.24631(18) 0.0196(5) Uani 1 1 d . . . F16 F 1.19624(13) 0.7796(2) 0.32149(12) 0.0295(4) Uani 1 1 d . . . F17 F 1.13381(13) 0.8380(2) 0.18882(12) 0.0320(4) Uani 1 1 d . . . F18 F 1.18201(12) 0.60629(18) 0.22517(11) 0.0268(4) Uani 1 1 d . . . S19 S 1.02250(4) 0.67970(7) 0.24965(4) 0.01482(13) Uani 1 1 d . . . O20 O 0.96988(14) 0.6378(2) 0.16409(12) 0.0240(4) Uani 1 1 d . . . O21 O 0.99423(14) 0.8142(2) 0.28584(13) 0.0225(4) Uani 1 1 d . . . N22 N 1.04803(15) 0.5431(2) 0.31632(13) 0.0151(4) Uani 1 1 d . . . S23 S 1.00461(4) 0.37611(7) 0.29830(4) 0.01361(13) Uani 1 1 d . . . O24 O 0.90845(13) 0.3673(2) 0.24509(14) 0.0261(4) Uani 1 1 d . . . O25 O 1.03291(14) 0.2955(2) 0.37776(12) 0.0228(4) Uani 1 1 d . . . C26 C 1.0705(2) 0.2748(3) 0.23790(19) 0.0236(6) Uani 1 1 d . . . F27 F 1.16277(15) 0.2816(3) 0.27983(15) 0.0438(5) Uani 1 1 d . . . F28 F 1.05618(16) 0.3338(2) 0.16154(11) 0.0377(5) Uani 1 1 d . . . F29 F 1.04525(17) 0.1283(2) 0.23034(14) 0.0453(5) Uani 1 1 d . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Ag1 0.01162(12) 0.02030(13) 0.01798(12) -0.00323(6) 0.00553(8) -0.00246(6) N1 0.0146(10) 0.0192(11) 0.0154(10) -0.0020(8) 0.0052(8) 0.0002(8) C2 0.0152(12) 0.0169(12) 0.0152(12) 0.0001(9) 0.0050(10) 0.0026(9) N3 0.0170(10) 0.0150(10) 0.0163(10) 0.0001(8) 0.0058(9) -0.0002(8) C4 0.0203(13) 0.0223(13) 0.0130(12) -0.0013(10) 0.0028(10) -0.0030(10) C5 0.0197(13) 0.0249(14) 0.0173(13) 0.0010(10) 0.0080(11) -0.0012(10) C6 0.0235(13) 0.0171(13) 0.0239(14) 0.0015(10) 0.0090(11) -0.0056(10) C7 0.0246(14) 0.0263(14) 0.0252(14) 0.0050(11) 0.0126(12) -0.0021(11) N8 0.0150(10) 0.0226(11) 0.0173(11) -0.0044(8) 0.0059(9) -0.0031(8) C9 0.0131(12) 0.0163(12) 0.0179(12) -0.0030(9) 0.0022(10) 0.0008(9) N10 0.0131(10) 0.0154(11) 0.0184(11) -0.0034(8) 0.0003(9) -0.0006(8) C11 0.0174(12) 0.0265(14) 0.0159(12) -0.0041(10) -0.0001(10) 0.0008(10) C12 0.0200(13) 0.0311(15) 0.0128(12) -0.0022(10) 0.0045(11) -0.0019(10) C13 0.0174(12) 0.0194(13) 0.0276(14) 0.0019(10) 0.0060(11) -0.0035(10) C14 0.052(2) 0.0342(18) 0.072(3) 0.0061(17) 0.048(2) 0.0018(15) C15 0.0241(14) 0.0196(13) 0.0173(13) 0.0000(10) 0.0095(11) -0.0044(10) F16 0.0252(9) 0.0388(10) 0.0252(9) -0.0092(7) 0.0089(7) -0.0118(7) F17 0.0428(10) 0.0271(9) 0.0330(10) 0.0107(7) 0.0220(8) -0.0031(7) F18 0.0280(9) 0.0230(8) 0.0382(10) -0.0032(7) 0.0232(8) -0.0013(6) S19 0.0161(3) 0.0155(3) 0.0126(3) 0.0013(2) 0.0041(2) 0.0013(2) O20 0.0297(10) 0.0227(10) 0.0140(9) 0.0023(7) -0.0010(8) -0.0010(8) O21 0.0258(10) 0.0176(9) 0.0259(10) -0.0001(8) 0.0107(8) 0.0039(7) N22 0.0157(10) 0.0177(11) 0.0117(10) 0.0017(8) 0.0039(8) -0.0015(8) S23 0.0118(3) 0.0155(3) 0.0139(3) 0.0011(2) 0.0045(2) -0.0004(2) O24 0.0150(9) 0.0252(10) 0.0320(11) 0.0000(8) -0.0012(8) -0.0030(7) O25 0.0278(10) 0.0240(10) 0.0174(9) 0.0048(8) 0.0084(8) -0.0030(8) C26 0.0327(16) 0.0181(14) 0.0250(15) 0.0024(10) 0.0164(13) 0.0062(11) F27 0.0290(10) 0.0548(12) 0.0543(14) 0.0092(10) 0.0226(10) 0.0182(9) F28 0.0685(13) 0.0288(10) 0.0247(9) 0.0004(7) 0.0274(9) 0.0076(8) F29 0.0753(15) 0.0153(9) 0.0565(13) -0.0065(8) 0.0369(12) 0.0016(8) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Ag1 N8 2.102(2) . ? Ag1 N1 2.107(2) . ? N1 C2 1.320(3) . ? N1 C5 1.378(3) . ? C2 N3 1.342(3) . ? N3 C4 1.378(3) . ? N3 C6 1.468(3) . ? C4 C5 1.363(4) . ? C6 C7 1.508(4) . ? N8 C9 1.330(3) . ? N8 C12 1.381(4) . ? C9 N10 1.344(3) . ? N10 C11 1.374(3) . ? N10 C13 1.466(3) . ? C11 C12 1.352(4) . ? C13 C14 1.508(4) . ? C15 F18 1.323(3) . ? C15 F17 1.327(3) . ? C15 F16 1.331(3) . ? C15 S19 1.840(3) . ? S19 O20 1.431(2) . ? S19 O21 1.4365(19) . ? S19 N22 1.582(2) . ? N22 S23 1.577(2) . ? S23 O24 1.426(2) . ? S23 O25 1.431(2) . ? S23 C26 1.837(3) . ? C26 F29 1.321(3) . ? C26 F28 1.318(3) . ? C26 F27 1.331(4) . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag N8 Ag1 N1 173.65(8) . . ? C2 N1 C5 106.1(2) . . ? C2 N1 Ag1 127.66(18) . . ? C5 N1 Ag1 126.20(17) . . ? N1 C2 N3 111.1(2) . . ? C2 N3 C4 107.5(2) . . ? C2 N3 C6 126.9(2) . . ? C4 N3 C6 125.5(2) . . ? C5 C4 N3 106.0(2) . . ? C4 C5 N1 109.2(2) . . ? N3 C6 C7 112.1(2) . . ? C9 N8 C12 105.6(2) . . ? C9 N8 Ag1 123.11(18) . . ? C12 N8 Ag1 130.84(18) . . ? N8 C9 N10 111.0(2) . . ? C9 N10 C11 107.3(2) . . ? C9 N10 C13 125.2(2) . . ? C11 N10 C13 127.5(2) . . ? C12 C11 N10 106.6(2) . . ? C11 C12 N8 109.5(2) . . ? N10 C13 C14 112.4(2) . . ? F18 C15 F17 108.9(2) . . ? F18 C15 F16 108.6(2) . . ? F17 C15 F16 108.5(2) . . ? F18 C15 S19 110.73(17) . . ? F17 C15 S19 109.1(2) . . ? F16 C15 S19 111.06(19) . . ? O20 S19 O21 118.65(12) . . ? O20 S19 N22 115.79(12) . . ? O21 S19 N22 110.73(11) . . ? O20 S19 C15 104.85(13) . . ? O21 S19 C15 103.97(12) . . ? N22 S19 C15 100.03(12) . . ? S23 N22 S19 124.34(14) . . ? O24 S23 O25 119.02(12) . . ? O24 S23 N22 115.94(12) . . ? O25 S23 N22 107.04(12) . . ? O24 S23 C26 104.22(14) . . ? O25 S23 C26 102.51(12) . . ? N22 S23 C26 106.50(12) . . ? F29 C26 F28 109.2(3) . . ? F29 C26 F27 108.0(2) . . ? F28 C26 F27 107.8(2) . . ? F29 C26 S23 109.1(2) . . ? F28 C26 S23 112.82(19) . . ? F27 C26 S23 109.8(2) . . ? _diffrn_measured_fraction_theta_max 0.986 _diffrn_reflns_theta_full 66.50 _diffrn_measured_fraction_theta_full 1.000 _refine_diff_density_max 0.540 _refine_diff_density_min -0.733 _refine_diff_density_rms 0.100