# Electronic Supplementary Material (ESI) for Dalton Transactions # This journal is © The Royal Society of Chemistry 2012 data_General _journal_name_full 'Dalton Trans.' _journal_coden_cambridge 0222 #TrackingRef '- 1.cif' _audit_creation_date 2012-03-29 _audit_creation_method 'by CrystalStructure 4.0' _audit_update_record ? #============================================================================== # PROCESSING SUMMARY (IUCr Office Use Only) _journal_date_recd_electronic ? _journal_date_from_coeditor ? _journal_date_accepted ? _journal_coeditor_code ? #============================================================================== # SUBMISSION DETAILS _publ_contact_author_name J.Woollins _publ_contact_author_email jdw3@st-andrews.ac.uk _publ_contact_author_fax 'ENTER FAX NUMBER' _publ_contact_author_phone 'ENTER PHONE NUMBER' _publ_contact_letter ; ENTER TEXT OF LETTER ; _publ_requested_category 'CHOOSE FI FM FO CI CM CO or AD' _publ_requested_coeditor_name ? #============================================================================== # TITLE AND AUTHOR LIST _publ_section_title ; ENTER SECTION TITLE ; _publ_section_title_footnote ; ENTER FOOTNOTE TO TITLE OF PAPER ; loop_ _publ_author_name _publ_author_footnote _publ_author_address 'Fergus Knight' ; FIRST AUTHORS FOOTNOTES ; ; FIRST AUTHORS ADDRESS ; 'Rebecca ' '' '' 'RandallLucy Wakefield' '' '' 'Alexandra Slawin' '' '' J.Woollins '' '' _publ_section_synopsis ; ENTER SYNOPSIS ; #============================================================================== # TEXT _publ_section_abstract ; ENTER ABSTRACT ; _publ_section_comment ; ENTER TEXT ; _publ_section_references ; ENTER OTHER REFERENCES Rigaku (2010). CrystalStructure. Version 4.0. Rigaku Corporation, Tokyo, Japan. Sheldrick, G.M. (2008). Acta Cryst. A64, 112-122. SHELX97 Rigaku (1998). REQAB. Rigaku Corporation, Tokyo, Japan. ; _publ_section_figure_captions ; ENTER FIGURE CAPTIONS ; _publ_section_exptl_prep ; ENTER COMPOUND PREPARATION DETAILS ; _publ_section_exptl_refinement ; ENTER SPECIAL DETAILS OF THE REFINEMENT ; #============================================================================== data_Ferg174-6off _database_code_depnum_ccdc_archive 'CCDC 889480' #TrackingRef '- 1.cif' #============================================================================== # CHEMICAL DATA _chemical_formula_sum 'C36 H26 Ag B Br2 F4 S2' _chemical_formula_moiety 'C36 H26 Ag B Br2 F4 S2' _chemical_formula_weight 877.20 _chemical_melting_point ? #============================================================================== # CRYSTAL DATA _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' _symmetry_space_group_name_Hall '-P 1' _symmetry_Int_Tables_number 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +X,+Y,+Z 2 -X,-Y,-Z #------------------------------------------------------------------------------ _cell_length_a 11.558(4) _cell_length_b 11.6772(14) _cell_length_c 14.555(5) _cell_angle_alpha 66.60(3) _cell_angle_beta 89.11(3) _cell_angle_gamma 62.92(2) _cell_volume 1572.2(9) _cell_formula_units_Z 2 _cell_measurement_reflns_used 6227 _cell_measurement_theta_min 1.56 _cell_measurement_theta_max 29.13 _cell_measurement_temperature 125 #------------------------------------------------------------------------------ _exptl_crystal_description chip _exptl_crystal_colour colorless _exptl_crystal_size_max 0.180 _exptl_crystal_size_mid 0.090 _exptl_crystal_size_min 0.020 _exptl_crystal_density_diffrn 1.853 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 864.00 _exptl_absorpt_coefficient_mu 3.373 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details 'REQAB (Rigaku, 1998)' _exptl_absorpt_correction_T_min 0.621 _exptl_absorpt_correction_T_max 0.935 #============================================================================== # EXPERIMENTAL DATA _diffrn_ambient_temperature 125 _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.71075 _diffrn_measurement_device_type 'Rigaku Saturn724' _diffrn_measurement_method \w _diffrn_detector_area_resol_mean 28.944 _diffrn_reflns_number 13723 _diffrn_reflns_av_R_equivalents 0.0577 _diffrn_reflns_theta_max 28.92 _diffrn_reflns_theta_full 25.00 _diffrn_measured_fraction_theta_max 0.825 _diffrn_measured_fraction_theta_full 0.992 _diffrn_reflns_limit_h_min -15 _diffrn_reflns_limit_h_max 15 _diffrn_reflns_limit_k_min -15 _diffrn_reflns_limit_k_max 14 _diffrn_reflns_limit_l_min -17 _diffrn_reflns_limit_l_max 18 _diffrn_standards_number 0 _diffrn_standards_interval_count . _diffrn_standards_decay_% ? #============================================================================== # REFINEMENT DATA _refine_special_details ; Refinement was performed using all reflections. The weighted R-factor (wR) and goodness of fit (S) are based on F^2^. R-factor (gt) are based on F. The threshold expression of F^2^ > 2.0 sigma(F^2^) is used only for calculating R-factor (gt). ; _reflns_number_total 6854 _reflns_number_gt 4969 _reflns_threshold_expression F^2^>2.0\s(F^2^) _refine_ls_structure_factor_coef Fsqd _refine_ls_R_factor_gt 0.0810 _refine_ls_wR_factor_ref 0.2868 _refine_ls_number_restraints 0 _refine_ls_hydrogen_treatment constr _refine_ls_number_reflns 6854 _refine_ls_number_parameters 415 _refine_ls_goodness_of_fit_ref 1.105 _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'w = 1/[\s^2^(Fo^2^)+(0.1535P)^2^+3.1806P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _refine_ls_shift/su_max 0.001 _refine_diff_density_max 1.980 _refine_diff_density_min -2.000 _refine_ls_extinction_method none _refine_ls_extinction_coef ? loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source H H 0.0000 0.0000 ; International Tables for Crystallography (1992, Vol. C, Table 6.1.1.4) ; Br Br -0.2901 2.4595 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; S S 0.1246 0.1234 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; F F 0.0171 0.0103 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; Ag Ag -0.8971 1.1015 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; B B 0.0013 0.0007 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; C C 0.0033 0.0016 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; #============================================================================== # ATOMIC COORDINATES AND THERMAL PARAMETERS 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 0.45336(8) 0.69484(8) 0.38739(7) 0.0389(3) Uani 1.0 2 d . . . Br1 Br 0.92311(11) 0.70113(11) 0.26396(9) 0.0380(3) Uani 1.0 2 d . . . Br2 Br -0.11528(10) 1.00131(11) 0.27968(8) 0.0344(3) Uani 1.0 2 d . . . S1 S 0.6442(3) 0.7097(3) 0.3144(2) 0.0350(6) Uani 1.0 2 d . . . S2 S 0.2073(3) 0.8427(3) 0.34297(19) 0.0297(6) Uani 1.0 2 d . . . F1 F 0.4687(7) 0.4602(7) 0.4190(6) 0.0506(17) Uani 1.0 2 d . . . F2 F 0.4273(12) 0.4149(10) 0.2923(7) 0.087(3) Uani 1.0 2 d . . . F3 F 0.4287(8) 0.2759(7) 0.4513(6) 0.0560(19) Uani 1.0 2 d . . . F4 F 0.2656(8) 0.5043(9) 0.3636(9) 0.085(3) Uani 1.0 2 d . . . C1 C 0.9103(11) 0.5791(10) 0.2133(8) 0.034(3) Uani 1.0 2 d . . . C2 C 1.0276(11) 0.4982(11) 0.1895(9) 0.037(3) Uani 1.0 2 d . . . C3 C 1.0301(12) 0.4087(12) 0.1437(8) 0.040(3) Uani 1.0 2 d . . . C4 C 0.9191(11) 0.4081(12) 0.1182(9) 0.038(3) Uani 1.0 2 d . . . C5 C 0.8007(12) 0.4930(11) 0.1428(8) 0.037(3) Uani 1.0 2 d . . . C6 C 0.6923(11) 0.4845(11) 0.1112(8) 0.037(3) Uani 1.0 2 d . . . C7 C 0.5586(10) 0.5579(8) 0.1378(7) 0.027(2) Uani 1.0 2 d . . . C8 C 0.5592(11) 0.6290(12) 0.1886(9) 0.040(3) Uani 1.0 2 d . . . C9 C 0.6626(10) 0.6445(11) 0.2209(9) 0.036(3) Uani 1.0 2 d . . . C10 C 0.7917(10) 0.5774(10) 0.1929(7) 0.0281(19) Uani 1.0 2 d . . . C11 C 0.8905(13) 0.3339(12) 0.0690(10) 0.047(3) Uani 1.0 2 d . . . C12 C 0.7399(12) 0.3840(12) 0.0598(9) 0.041(3) Uani 1.0 2 d . . . C13 C 0.5813(11) 0.8995(11) 0.2471(9) 0.035(3) Uani 1.0 2 d . . . C14 C 0.5488(13) 0.9722(12) 0.1434(9) 0.046(3) Uani 1.0 2 d . . . C15 C 0.4996(14) 1.1205(14) 0.0973(11) 0.057(4) Uani 1.0 2 d . . . C16 C 0.4823(13) 1.1911(13) 0.1562(12) 0.056(4) Uani 1.0 2 d . . . C17 C 0.5196(11) 1.1125(13) 0.2641(11) 0.046(3) Uani 1.0 2 d . . . C18 C 0.5667(10) 0.9671(12) 0.3081(9) 0.039(3) Uani 1.0 2 d . . . C19 C -0.0903(9) 1.1066(10) 0.3437(7) 0.0272(19) Uani 1.0 2 d . . . C20 C -0.2049(9) 1.1993(10) 0.3601(8) 0.029(2) Uani 1.0 2 d . . . C21 C -0.2041(10) 1.2883(10) 0.4037(8) 0.030(3) Uani 1.0 2 d . . . C22 C -0.0846(10) 1.2812(10) 0.4297(8) 0.028(2) Uani 1.0 2 d . . . C23 C 0.0314(10) 1.1825(10) 0.4134(7) 0.0263(19) Uani 1.0 2 d . . . C24 C 0.1405(9) 1.1961(10) 0.4367(7) 0.0262(19) Uani 1.0 2 d . . . C25 C 0.2633(10) 1.1079(11) 0.4288(8) 0.033(3) Uani 1.0 2 d . . . C26 C 0.2732(10) 1.0083(11) 0.3954(9) 0.036(3) Uani 1.0 2 d . . . C27 C 0.1697(9) 0.9932(10) 0.3683(8) 0.029(2) Uani 1.0 2 d . . . C28 C 0.0382(9) 1.0859(10) 0.3724(7) 0.0261(19) Uani 1.0 2 d . . . C29 C -0.0545(9) 1.3613(10) 0.4743(8) 0.030(2) Uani 1.0 2 d . . . C30 C 0.0960(10) 1.3077(10) 0.4772(7) 0.028(2) Uani 1.0 2 d . . . C31 C 0.1996(9) 0.9056(11) 0.2080(8) 0.031(2) Uani 1.0 2 d . . . C32 C 0.1736(11) 0.8342(13) 0.1629(9) 0.041(3) Uani 1.0 2 d . . . C33 C 0.1715(13) 0.8753(17) 0.0586(11) 0.059(4) Uani 1.0 2 d . . . C34 C 0.1907(13) 0.9887(14) 0.0015(10) 0.052(4) Uani 1.0 2 d . . . C35 C 0.2155(14) 1.0603(14) 0.0441(10) 0.051(3) Uani 1.0 2 d . . . C36 C 0.2199(12) 1.0205(12) 0.1495(9) 0.043(3) Uani 1.0 2 d . . . B1 B 0.3940(14) 0.4146(13) 0.3834(10) 0.037(3) Uani 1.0 2 d . . . H2 H 1.1055 0.5021 0.2033 0.0449 Uiso 1.0 2 calc R . . H3 H 1.1115 0.3488 0.1313 0.0483 Uiso 1.0 2 calc R . . H7 H 0.4829 0.5530 0.1197 0.0330 Uiso 1.0 2 calc R . . H8 H 0.4771 0.6772 0.2061 0.0484 Uiso 1.0 2 calc R . . H11A H 0.9431 0.2290 0.1105 0.0568 Uiso 1.0 2 calc R . . H11B H 0.9133 0.3580 0.0004 0.0568 Uiso 1.0 2 calc R . . H12A H 0.6940 0.4350 -0.0127 0.0497 Uiso 1.0 2 calc R . . H12B H 0.7244 0.3018 0.0955 0.0497 Uiso 1.0 2 calc R . . H14 H 0.5593 0.9230 0.1026 0.0546 Uiso 1.0 2 calc R . . H15 H 0.4784 1.1720 0.0250 0.0688 Uiso 1.0 2 calc R . . H16 H 0.4455 1.2921 0.1252 0.0676 Uiso 1.0 2 calc R . . H17 H 0.5122 1.1599 0.3058 0.0555 Uiso 1.0 2 calc R . . H18 H 0.5889 0.9141 0.3804 0.0465 Uiso 1.0 2 calc R . . H20 H -0.2862 1.2042 0.3420 0.0345 Uiso 1.0 2 calc R . . H21 H -0.2842 1.3519 0.4151 0.0365 Uiso 1.0 2 calc R . . H25 H 0.3388 1.1141 0.4453 0.0397 Uiso 1.0 2 calc R . . H26 H 0.3591 0.9452 0.3910 0.0431 Uiso 1.0 2 calc R . . H29A H -0.0736 1.3396 0.5439 0.0356 Uiso 1.0 2 calc R . . H29B H -0.1071 1.4657 0.4310 0.0356 Uiso 1.0 2 calc R . . H30A H 0.1114 1.3875 0.4335 0.0341 Uiso 1.0 2 calc R . . H30B H 0.1447 1.2650 0.5479 0.0341 Uiso 1.0 2 calc R . . H32 H 0.1572 0.7579 0.2021 0.0491 Uiso 1.0 2 calc R . . H33 H 0.1568 0.8245 0.0270 0.0711 Uiso 1.0 2 calc R . . H34 H 0.1863 1.0172 -0.0698 0.0625 Uiso 1.0 2 calc R . . H35 H 0.2301 1.1375 0.0033 0.0606 Uiso 1.0 2 calc R . . H36 H 0.2363 1.0712 0.1803 0.0513 Uiso 1.0 2 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_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 Ag1 0.0334(5) 0.0339(5) 0.0456(6) -0.0158(4) 0.0105(4) -0.0149(4) Br1 0.0409(6) 0.0407(6) 0.0434(7) -0.0247(5) 0.0143(5) -0.0227(5) Br2 0.0336(6) 0.0381(6) 0.0396(6) -0.0206(5) 0.0082(5) -0.0206(5) S1 0.0367(14) 0.0345(13) 0.0354(14) -0.0167(11) 0.0120(11) -0.0176(11) S2 0.0312(12) 0.0305(12) 0.0314(13) -0.0169(10) 0.0113(10) -0.0154(10) F1 0.067(5) 0.044(4) 0.052(5) -0.039(4) 0.011(4) -0.016(4) F2 0.147(10) 0.090(7) 0.067(6) -0.083(7) 0.054(7) -0.044(6) F3 0.076(5) 0.043(4) 0.060(5) -0.040(4) 0.009(4) -0.020(4) F4 0.037(5) 0.060(5) 0.119(8) -0.016(4) -0.001(5) -0.011(5) C1 0.048(6) 0.025(5) 0.028(5) -0.023(5) 0.009(5) -0.005(4) C2 0.035(6) 0.036(6) 0.040(6) -0.023(5) 0.010(5) -0.009(5) C3 0.055(7) 0.037(6) 0.031(6) -0.021(6) 0.022(5) -0.020(5) C4 0.036(6) 0.038(6) 0.037(6) -0.015(5) 0.016(5) -0.017(5) C5 0.049(7) 0.033(6) 0.030(6) -0.022(5) 0.008(5) -0.012(5) C6 0.046(7) 0.036(6) 0.027(6) -0.023(5) 0.002(5) -0.007(5) C7 0.036(5) 0.008(4) 0.029(5) -0.010(4) -0.019(4) -0.000(4) C8 0.043(6) 0.039(6) 0.039(7) -0.029(5) 0.012(5) -0.007(5) C9 0.029(5) 0.040(6) 0.044(7) -0.018(5) 0.015(5) -0.022(5) C10 0.031(5) 0.035(5) 0.021(5) -0.017(4) 0.009(4) -0.014(4) C11 0.061(8) 0.035(6) 0.050(8) -0.027(6) 0.017(6) -0.019(6) C12 0.051(7) 0.034(6) 0.040(7) -0.022(5) 0.010(5) -0.015(5) C13 0.043(6) 0.028(5) 0.046(7) -0.020(5) 0.017(5) -0.025(5) C14 0.063(8) 0.036(6) 0.039(7) -0.025(6) 0.013(6) -0.018(5) C15 0.059(9) 0.051(8) 0.049(8) -0.014(7) 0.023(7) -0.027(7) C16 0.048(7) 0.031(6) 0.085(11) -0.019(6) 0.018(7) -0.021(7) C17 0.038(6) 0.046(7) 0.077(10) -0.025(6) 0.021(6) -0.042(7) C18 0.032(6) 0.051(7) 0.040(6) -0.019(5) 0.020(5) -0.028(6) C19 0.028(5) 0.031(5) 0.023(5) -0.018(4) 0.004(4) -0.007(4) C20 0.025(5) 0.027(5) 0.027(5) -0.012(4) -0.004(4) -0.005(4) C21 0.027(5) 0.022(5) 0.030(5) -0.009(4) 0.015(4) -0.004(4) C22 0.030(5) 0.020(4) 0.029(5) -0.010(4) 0.014(4) -0.010(4) C23 0.037(5) 0.031(5) 0.021(5) -0.021(4) 0.012(4) -0.015(4) C24 0.029(5) 0.034(5) 0.025(5) -0.019(4) 0.012(4) -0.017(4) C25 0.029(5) 0.035(5) 0.040(6) -0.020(5) 0.015(5) -0.017(5) C26 0.028(5) 0.042(6) 0.040(6) -0.014(5) 0.008(5) -0.024(5) C27 0.025(5) 0.027(5) 0.029(5) -0.011(4) 0.007(4) -0.010(4) C28 0.028(5) 0.029(5) 0.020(5) -0.018(4) 0.006(4) -0.005(4) C29 0.025(5) 0.030(5) 0.035(6) -0.012(4) 0.008(4) -0.017(4) C30 0.036(6) 0.035(5) 0.018(5) -0.020(5) 0.010(4) -0.013(4) C31 0.018(5) 0.040(6) 0.029(5) -0.007(4) 0.009(4) -0.019(5) C32 0.044(7) 0.055(7) 0.039(7) -0.032(6) 0.014(5) -0.025(6) C33 0.049(8) 0.094(11) 0.060(9) -0.035(8) 0.023(7) -0.057(9) C34 0.050(8) 0.065(8) 0.030(6) -0.017(7) 0.012(6) -0.024(6) C35 0.060(8) 0.053(7) 0.037(7) -0.025(7) 0.022(6) -0.021(6) C36 0.057(7) 0.040(6) 0.031(6) -0.024(6) 0.020(5) -0.016(5) B1 0.049(8) 0.036(6) 0.038(7) -0.025(6) 0.017(6) -0.021(6) #============================================================================== _computing_data_collection 'CrystalClear-SM Expert 2.0 r6 (Rigaku, 2010)' _computing_cell_refinement 'CrystalClear-SM Expert 2.0 r6' _computing_data_reduction 'CrystalClear-SM Expert 2.0 r6' _computing_structure_solution 'SHELXS97 (Sheldrick, 2008)' _computing_structure_refinement 'SHELXL97 (Sheldrick, 2008)' _computing_publication_material 'CrystalStructure 4.0 (Rigaku, 2010)' _computing_molecular_graphics 'CrystalStructure 4.0' #============================================================================== # MOLECULAR GEOMETRY _geom_special_details ; ENTER SPECIAL DETAILS OF THE MOLECULAR GEOMETRY ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_publ_flag _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 Ag1 S1 2.481(4) yes . . Ag1 S2 2.488(3) yes . . Br1 C1 1.904(15) yes . . Br2 C19 1.925(14) yes . . S1 C9 1.773(15) yes . . S1 C13 1.798(11) yes . . S2 C27 1.797(13) yes . . S2 C31 1.791(11) yes . . F1 B1 1.40(3) yes . . F2 B1 1.374(19) yes . . F3 B1 1.382(15) yes . . F4 B1 1.319(14) yes . . C1 C2 1.389(16) yes . . C1 C10 1.418(19) yes . . C2 C3 1.44(3) yes . . C3 C4 1.34(3) yes . . C4 C5 1.420(16) yes . . C4 C11 1.46(3) yes . . C5 C6 1.40(2) yes . . C5 C10 1.41(2) yes . . C6 C7 1.520(15) yes . . C6 C12 1.53(2) yes . . C7 C8 1.32(2) yes . . C8 C9 1.40(2) yes . . C9 C10 1.475(15) yes . . C11 C12 1.55(2) yes . . C13 C14 1.360(16) yes . . C13 C18 1.37(3) yes . . C14 C15 1.403(18) yes . . C15 C16 1.36(3) yes . . C16 C17 1.42(2) yes . . C17 C18 1.376(18) yes . . C19 C20 1.368(14) yes . . C19 C28 1.432(17) yes . . C20 C21 1.420(19) yes . . C21 C22 1.395(17) yes . . C22 C23 1.408(14) yes . . C22 C29 1.48(2) yes . . C23 C24 1.403(19) yes . . C23 C28 1.445(19) yes . . C24 C25 1.359(14) yes . . C24 C30 1.517(18) yes . . C25 C26 1.39(2) yes . . C26 C27 1.37(2) yes . . C27 C28 1.427(13) yes . . C29 C30 1.552(15) yes . . C31 C32 1.37(3) yes . . C31 C36 1.397(18) yes . . C32 C33 1.40(2) yes . . C33 C34 1.37(3) yes . . C34 C35 1.34(3) yes . . C35 C36 1.410(18) yes . . C2 H2 0.950 no . . C3 H3 0.950 no . . C7 H7 0.950 no . . C8 H8 0.950 no . . C11 H11A 0.990 no . . C11 H11B 0.990 no . . C12 H12A 0.990 no . . C12 H12B 0.990 no . . C14 H14 0.950 no . . C15 H15 0.950 no . . C16 H16 0.950 no . . C17 H17 0.950 no . . C18 H18 0.950 no . . C20 H20 0.950 no . . C21 H21 0.950 no . . C25 H25 0.950 no . . C26 H26 0.950 no . . C29 H29A 0.990 no . . C29 H29B 0.990 no . . C30 H30A 0.990 no . . C30 H30B 0.990 no . . C32 H32 0.950 no . . C33 H33 0.950 no . . C34 H34 0.950 no . . C35 H35 0.950 no . . C36 H36 0.950 no . . loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_publ_flag _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_2 _geom_angle_site_symmetry_3 S1 Ag1 S2 137.19(9) yes . . . Ag1 S1 C9 106.0(5) yes . . . Ag1 S1 C13 102.5(4) yes . . . C9 S1 C13 107.0(6) yes . . . Ag1 S2 C27 105.6(4) yes . . . Ag1 S2 C31 94.1(3) yes . . . C27 S2 C31 105.5(6) yes . . . Br1 C1 C2 113.3(11) yes . . . Br1 C1 C10 124.5(8) yes . . . C2 C1 C10 122.0(13) yes . . . C1 C2 C3 119.4(13) yes . . . C2 C3 C4 121.1(11) yes . . . C3 C4 C5 117.9(14) yes . . . C3 C4 C11 133.4(12) yes . . . C5 C4 C11 108.7(12) yes . . . C4 C5 C6 112.4(13) yes . . . C4 C5 C10 124.3(13) yes . . . C6 C5 C10 123.3(11) yes . . . C5 C6 C7 120.6(12) yes . . . C5 C6 C12 108.3(11) yes . . . C7 C6 C12 130.9(13) yes . . . C6 C7 C8 112.6(12) yes . . . C7 C8 C9 129.8(11) yes . . . S1 C9 C8 118.4(9) yes . . . S1 C9 C10 122.1(10) yes . . . C8 C9 C10 118.2(13) yes . . . C1 C10 C5 115.0(10) yes . . . C1 C10 C9 129.7(13) yes . . . C5 C10 C9 115.2(12) yes . . . C4 C11 C12 107.0(11) yes . . . C6 C12 C11 103.7(13) yes . . . S1 C13 C14 123.2(12) yes . . . S1 C13 C18 115.0(8) yes . . . C14 C13 C18 121.9(11) yes . . . C13 C14 C15 119.3(15) yes . . . C14 C15 C16 120.2(13) yes . . . C15 C16 C17 119.5(12) yes . . . C16 C17 C18 119.6(16) yes . . . C13 C18 C17 119.5(12) yes . . . Br2 C19 C20 114.0(10) yes . . . Br2 C19 C28 121.9(8) yes . . . C20 C19 C28 124.1(13) yes . . . C19 C20 C21 121.0(11) yes . . . C20 C21 C22 119.3(9) yes . . . C21 C22 C23 117.9(12) yes . . . C21 C22 C29 131.0(9) yes . . . C23 C22 C29 111.0(10) yes . . . C22 C23 C24 110.6(12) yes . . . C22 C23 C28 125.6(12) yes . . . C24 C23 C28 123.7(9) yes . . . C23 C24 C25 120.1(13) yes . . . C23 C24 C30 108.9(9) yes . . . C25 C24 C30 130.7(12) yes . . . C24 C25 C26 116.9(12) yes . . . C25 C26 C27 125.6(10) yes . . . S2 C27 C26 118.2(8) yes . . . S2 C27 C28 121.6(10) yes . . . C26 C27 C28 119.8(12) yes . . . C19 C28 C23 112.0(9) yes . . . C19 C28 C27 134.5(12) yes . . . C23 C28 C27 113.6(11) yes . . . C22 C29 C30 104.1(9) yes . . . C24 C30 C29 105.2(11) yes . . . S2 C31 C32 116.7(9) yes . . . S2 C31 C36 123.0(11) yes . . . C32 C31 C36 120.3(11) yes . . . C31 C32 C33 119.1(15) yes . . . C32 C33 C34 120.2(19) yes . . . C33 C34 C35 121.6(14) yes . . . C34 C35 C36 119.7(14) yes . . . C31 C36 C35 119.1(15) yes . . . F1 B1 F2 106.7(13) yes . . . F1 B1 F3 109.7(10) yes . . . F1 B1 F4 111.7(13) yes . . . F2 B1 F3 108.2(12) yes . . . F2 B1 F4 107.0(11) yes . . . F3 B1 F4 113.2(13) yes . . . C1 C2 H2 120.284 no . . . C3 C2 H2 120.273 no . . . C2 C3 H3 119.457 no . . . C4 C3 H3 119.453 no . . . C6 C7 H7 123.700 no . . . C8 C7 H7 123.701 no . . . C7 C8 H8 115.102 no . . . C9 C8 H8 115.099 no . . . C4 C11 H11A 110.315 no . . . C4 C11 H11B 110.325 no . . . C12 C11 H11A 110.329 no . . . C12 C11 H11B 110.326 no . . . H11A C11 H11B 108.571 no . . . C6 C12 H12A 111.025 no . . . C6 C12 H12B 111.019 no . . . C11 C12 H12A 111.026 no . . . C11 C12 H12B 111.026 no . . . H12A C12 H12B 109.012 no . . . C13 C14 H14 120.377 no . . . C15 C14 H14 120.366 no . . . C14 C15 H15 119.923 no . . . C16 C15 H15 119.914 no . . . C15 C16 H16 120.258 no . . . C17 C16 H16 120.275 no . . . C16 C17 H17 120.190 no . . . C18 C17 H17 120.197 no . . . C13 C18 H18 120.224 no . . . C17 C18 H18 120.230 no . . . C19 C20 H20 119.520 no . . . C21 C20 H20 119.513 no . . . C20 C21 H21 120.348 no . . . C22 C21 H21 120.362 no . . . C24 C25 H25 121.555 no . . . C26 C25 H25 121.567 no . . . C25 C26 H26 117.199 no . . . C27 C26 H26 117.198 no . . . C22 C29 H29A 110.941 no . . . C22 C29 H29B 110.934 no . . . C30 C29 H29A 110.932 no . . . C30 C29 H29B 110.930 no . . . H29A C29 H29B 108.957 no . . . C24 C30 H30A 110.710 no . . . C24 C30 H30B 110.709 no . . . C29 C30 H30A 110.713 no . . . C29 C30 H30B 110.709 no . . . H30A C30 H30B 108.805 no . . . C31 C32 H32 120.454 no . . . C33 C32 H32 120.462 no . . . C32 C33 H33 119.892 no . . . C34 C33 H33 119.892 no . . . C33 C34 H34 119.225 no . . . C35 C34 H34 119.220 no . . . C34 C35 H35 120.160 no . . . C36 C35 H35 120.143 no . . . C31 C36 H36 120.456 no . . . C35 C36 H36 120.452 no . . . 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_publ_flag _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 S1 Ag1 S2 C27 -72.6(2) no . . . . S1 Ag1 S2 C31 34.7(3) no . . . . S2 Ag1 S1 C9 -83.5(2) no . . . . S2 Ag1 S1 C13 28.5(3) no . . . . Ag1 S1 C9 C8 13.8(7) no . . . . Ag1 S1 C9 C10 -152.6(7) no . . . . Ag1 S1 C13 C14 -107.7(9) no . . . . Ag1 S1 C13 C18 71.6(9) no . . . . C9 S1 C13 C14 3.6(12) no . . . . C9 S1 C13 C18 -177.1(8) no . . . . C13 S1 C9 C8 -95.1(8) no . . . . C13 S1 C9 C10 98.5(8) no . . . . Ag1 S2 C27 C26 6.0(7) no . . . . Ag1 S2 C27 C28 -166.6(6) no . . . . Ag1 S2 C31 C32 97.0(6) no . . . . Ag1 S2 C31 C36 -82.5(6) no . . . . C27 S2 C31 C32 -155.6(6) no . . . . C27 S2 C31 C36 25.0(8) no . . . . C31 S2 C27 C26 -93.0(7) no . . . . C31 S2 C27 C28 94.4(8) no . . . . Br1 C1 C2 C3 -175.7(6) no . . . . Br1 C1 C10 C5 171.7(6) no . . . . Br1 C1 C10 C9 -11.8(13) no . . . . C2 C1 C10 C5 -2.8(12) no . . . . C2 C1 C10 C9 173.7(8) no . . . . C10 C1 C2 C3 -0.6(13) no . . . . C1 C2 C3 C4 3.9(14) no . . . . C2 C3 C4 C5 -3.3(14) no . . . . C2 C3 C4 C11 177.8(9) no . . . . C3 C4 C5 C6 179.3(8) no . . . . C3 C4 C5 C10 -0.4(14) no . . . . C3 C4 C11 C12 -178.7(11) no . . . . C5 C4 C11 C12 2.4(11) no . . . . C11 C4 C5 C6 -1.6(11) no . . . . C11 C4 C5 C10 178.7(8) no . . . . C4 C5 C6 C7 175.1(8) no . . . . C4 C5 C6 C12 0.1(11) no . . . . C4 C5 C10 C1 3.4(13) no . . . . C4 C5 C10 C9 -173.7(8) no . . . . C6 C5 C10 C1 -176.3(8) no . . . . C6 C5 C10 C9 6.7(13) no . . . . C10 C5 C6 C7 -5.2(14) no . . . . C10 C5 C6 C12 179.8(8) no . . . . C5 C6 C7 C8 1.8(11) no . . . . C5 C6 C12 C11 1.3(10) no . . . . C7 C6 C12 C11 -173.0(8) no . . . . C12 C6 C7 C8 175.5(8) no . . . . C6 C7 C8 C9 -0.5(13) no . . . . C7 C8 C9 S1 -164.6(9) no . . . . C7 C8 C9 C10 2.3(15) no . . . . S1 C9 C10 C1 -15.2(13) no . . . . S1 C9 C10 C5 161.3(6) no . . . . C8 C9 C10 C1 178.4(8) no . . . . C8 C9 C10 C5 -5.1(12) no . . . . C4 C11 C12 C6 -2.2(10) no . . . . S1 C13 C14 C15 179.6(9) no . . . . S1 C13 C18 C17 179.8(8) no . . . . C14 C13 C18 C17 -0.9(19) no . . . . C18 C13 C14 C15 0(2) no . . . . C13 C14 C15 C16 -1(3) no . . . . C14 C15 C16 C17 3(3) no . . . . C15 C16 C17 C18 -3(2) no . . . . C16 C17 C18 C13 2.3(19) no . . . . Br2 C19 C20 C21 -178.0(6) no . . . . Br2 C19 C28 C23 176.5(5) no . . . . Br2 C19 C28 C27 -2.5(14) no . . . . C20 C19 C28 C23 -4.6(12) no . . . . C20 C19 C28 C27 176.4(8) no . . . . C28 C19 C20 C21 3.0(13) no . . . . C19 C20 C21 C22 0.3(13) no . . . . C20 C21 C22 C23 -1.5(12) no . . . . C20 C21 C22 C29 179.1(8) no . . . . C21 C22 C23 C24 175.9(7) no . . . . C21 C22 C23 C28 -0.5(13) no . . . . C21 C22 C29 C30 -176.6(9) no . . . . C23 C22 C29 C30 3.9(9) no . . . . C29 C22 C23 C24 -4.5(10) no . . . . C29 C22 C23 C28 179.0(7) no . . . . C22 C23 C24 C25 178.2(7) no . . . . C22 C23 C24 C30 3.1(10) no . . . . C22 C23 C28 C19 3.4(12) no . . . . C22 C23 C28 C27 -177.4(8) no . . . . C24 C23 C28 C19 -172.6(7) no . . . . C24 C23 C28 C27 6.6(12) no . . . . C28 C23 C24 C25 -5.2(13) no . . . . C28 C23 C24 C30 179.6(7) no . . . . C23 C24 C25 C26 1.1(13) no . . . . C23 C24 C30 C29 -0.6(9) no . . . . C25 C24 C30 C29 -175.0(9) no . . . . C30 C24 C25 C26 175.0(8) no . . . . C24 C25 C26 C27 1.2(15) no . . . . C25 C26 C27 S2 -172.2(8) no . . . . C25 C26 C27 C28 0.6(15) no . . . . S2 C27 C28 C19 -12.7(14) no . . . . S2 C27 C28 C23 168.3(6) no . . . . C26 C27 C28 C19 174.8(9) no . . . . C26 C27 C28 C23 -4.2(12) no . . . . C22 C29 C30 C24 -1.9(8) no . . . . S2 C31 C32 C33 -177.6(6) no . . . . S2 C31 C36 C35 178.3(6) no . . . . C32 C31 C36 C35 -1.1(14) no . . . . C36 C31 C32 C33 1.9(14) no . . . . C31 C32 C33 C34 -2.3(16) no . . . . C32 C33 C34 C35 1.9(18) no . . . . C33 C34 C35 C36 -1.1(18) no . . . . C34 C35 C36 C31 0.7(17) no . . . . loop_ _geom_contact_atom_site_label_1 _geom_contact_atom_site_label_2 _geom_contact_distance _geom_contact_publ_flag _geom_contact_site_symmetry_1 _geom_contact_site_symmetry_2 Ag1 C8 3.355(14) no . . Ag1 C26 3.338(13) no . . Br1 S1 3.260(4) no . . Br1 C9 3.478(14) no . . Br1 C13 3.504(11) no . . Br2 S2 3.263(3) no . . Br2 C27 3.504(13) no . . Br2 C31 3.562(10) no . . S1 C1 3.365(12) no . . S2 C19 3.421(10) no . . C1 C4 2.82(2) no . . C2 C5 2.75(2) no . . C3 C6 3.58(2) no . . C3 C10 2.847(16) no . . C5 C8 2.740(17) no . . C6 C9 2.82(2) no . . C7 C10 2.954(18) no . . C9 C14 3.111(17) no . . C13 C16 2.752(17) no . . C14 C17 2.77(3) no . . C14 C36 3.59(2) no . . C15 C18 2.769(18) no . . C18 C26 3.495(17) no . . C19 C22 2.807(19) no . . C20 C23 2.750(18) no . . C21 C28 2.903(13) no . . C22 C25 3.588(14) no . . C23 C26 2.691(14) no . . C24 C27 2.802(19) no . . C25 C28 2.890(19) no . . C26 C36 3.578(19) no . . C27 C36 3.144(17) no . . C31 C34 2.754(17) no . . C32 C35 2.78(3) no . . C33 C36 2.76(3) no . . Ag1 F1 2.511(9) no . . Ag1 F1 2.563(7) no . 2_666 Ag1 F3 2.941(10) no . 2_666 Ag1 B1 3.260(15) no . 2_666 Br1 Br2 3.428(2) no . 1_655 Br1 F4 3.508(8) no . 1_655 Br2 Br1 3.428(2) no . 1_455 S1 F3 3.551(10) no . 2_666 S2 F4 3.577(12) no . . S2 C21 3.392(11) no . 2_576 F1 Ag1 2.511(9) no . . F1 Ag1 2.563(7) no . 2_666 F1 F1 3.057(14) no . 2_666 F1 C8 3.570(14) no . . F1 C21 3.435(12) no . 1_645 F2 C7 3.060(17) no . . F2 C8 3.35(2) no . . F2 C17 3.39(2) no . 1_545 F3 Ag1 2.941(10) no . 2_666 F3 S1 3.551(10) no . 2_666 F3 C18 3.506(14) no . 2_666 F3 C25 3.399(18) no . 1_545 F3 C26 3.437(11) no . 2_666 F4 Br1 3.508(8) no . 1_455 F4 S2 3.577(12) no . . F4 C30 3.582(17) no . 1_545 F4 C32 3.454(14) no . . C1 C29 3.535(14) no . 1_645 C6 C20 3.546(13) no . 1_645 C7 F2 3.060(17) no . . C8 F1 3.570(14) no . . C8 F2 3.35(2) no . . C9 C21 3.501(13) no . 1_645 C10 C21 3.527(14) no . 1_645 C10 C22 3.474(12) no . 1_645 C17 F2 3.39(2) no . 1_565 C18 F3 3.506(14) no . 2_666 C19 C23 3.587(13) no . 2_576 C20 C6 3.546(13) no . 1_465 C21 S2 3.392(11) no . 2_576 C21 F1 3.435(12) no . 1_465 C21 C9 3.501(13) no . 1_465 C21 C10 3.527(14) no . 1_465 C21 C27 3.488(13) no . 2_576 C22 C10 3.474(12) no . 1_465 C23 C19 3.587(13) no . 2_576 C25 F3 3.399(18) no . 1_565 C26 F3 3.437(11) no . 2_666 C27 C21 3.488(13) no . 2_576 C29 C1 3.535(14) no . 1_465 C30 F4 3.582(17) no . 1_565 C32 F4 3.454(14) no . . C33 C33 3.587(17) no . 2_575 B1 Ag1 3.260(15) no . 2_666 Ag1 H8 2.7271 no . . Ag1 H18 3.5297 no . . Ag1 H26 2.6379 no . . Br1 H2 2.7812 no . . Br2 H20 2.7798 no . . S1 H8 2.7562 no . . S1 H14 2.9057 no . . S1 H18 2.7283 no . . S2 H26 2.7601 no . . S2 H32 2.7732 no . . S2 H36 2.9343 no . . C1 H3 3.2913 no . . C3 H11A 2.8958 no . . C3 H11B 2.8837 no . . C4 H2 3.2704 no . . C4 H12A 3.0706 no . . C4 H12B 3.0987 no . . C5 H3 3.2354 no . . C5 H7 3.4058 no . . C5 H11A 2.9890 no . . C5 H11B 3.0188 no . . C5 H12A 3.0269 no . . C5 H12B 3.0429 no . . C6 H8 3.2293 no . . C6 H11A 3.0738 no . . C6 H11B 3.1037 no . . C7 H12A 3.1068 no . . C7 H12B 3.0330 no . . C8 H14 3.1531 no . . C9 H7 3.3155 no . . C9 H14 2.6548 no . . C10 H2 3.3094 no . . C10 H8 3.3043 no . . C10 H14 3.3555 no . . C11 H3 2.8250 no . . C12 H7 3.0698 no . . C13 H8 3.5560 no . . C13 H15 3.2396 no . . C13 H17 3.2311 no . . C13 H26 3.2777 no . . C13 H36 3.4868 no . . C14 H16 3.2583 no . . C14 H18 3.2378 no . . C14 H35 3.4768 no . . C14 H36 3.3618 no . . C15 H17 3.2578 no . . C15 H35 3.3133 no . . C15 H36 3.4617 no . . C16 H14 3.2535 no . . C16 H18 3.2774 no . . C17 H15 3.2642 no . . C17 H25 3.3401 no . . C17 H26 3.3158 no . . C18 H14 3.2402 no . . C18 H16 3.2714 no . . C18 H25 3.5089 no . . C18 H26 2.7387 no . . C19 H21 3.2792 no . . C21 H29A 2.9481 no . . C21 H29B 2.9137 no . . C22 H20 3.2839 no . . C22 H30A 3.0479 no . . C22 H30B 3.0732 no . . C23 H21 3.2692 no . . C23 H25 3.2628 no . . C23 H29A 3.0197 no . . C23 H29B 3.0669 no . . C23 H30A 3.0410 no . . C23 H30B 3.0336 no . . C24 H26 3.1880 no . . C24 H29A 3.0903 no . . C24 H29B 3.1158 no . . C25 H17 3.5234 no . . C25 H30A 2.9502 no . . C25 H30B 2.9012 no . . C26 H18 3.3286 no . . C26 H36 2.9085 no . . C27 H25 3.3020 no . . C27 H36 2.7393 no . . C28 H20 3.3191 no . . C28 H26 3.2650 no . . C28 H36 3.5938 no . . C29 H21 2.8652 no . . C30 H25 2.8669 no . . C31 H8 3.1096 no . . C31 H26 3.5517 no . . C31 H33 3.2459 no . . C31 H35 3.2794 no . . C32 H8 3.0596 no . . C32 H34 3.2524 no . . C32 H36 3.2617 no . . C33 H8 3.3600 no . . C33 H35 3.2239 no . . C34 H32 3.2563 no . . C34 H36 3.2359 no . . C35 H14 3.5079 no . . C35 H33 3.2178 no . . C36 H8 3.4919 no . . C36 H26 3.4869 no . . C36 H32 3.2648 no . . C36 H34 3.2383 no . . H2 H3 2.3830 no . . H3 H11A 2.9450 no . . H3 H11B 2.9392 no . . H7 H8 2.2469 no . . H7 H12A 3.2352 no . . H7 H12B 3.1386 no . . H7 H33 3.4588 no . . H8 H14 3.2276 no . . H8 H32 3.3695 no . . H11A H12A 2.7782 no . . H11A H12B 2.2518 no . . H11B H12A 2.2522 no . . H11B H12B 2.7575 no . . H14 H15 2.3567 no . . H14 H35 3.3853 no . . H15 H16 2.3158 no . . H15 H35 3.1119 no . . H16 H17 2.3749 no . . H17 H18 2.3320 no . . H17 H25 2.9005 no . . H17 H26 3.5283 no . . H18 H25 3.1974 no . . H18 H26 2.5220 no . . H20 H21 2.3678 no . . H21 H29A 3.0114 no . . H21 H29B 2.9562 no . . H25 H26 2.3194 no . . H25 H30A 3.0115 no . . H25 H30B 2.9592 no . . H26 H36 2.8705 no . . H29A H30A 2.7804 no . . H29A H30B 2.2558 no . . H29B H30A 2.2558 no . . H29B H30B 2.7627 no . . H32 H33 2.3509 no . . H33 H34 2.3086 no . . H34 H35 2.2830 no . . H35 H36 2.3682 no . . Ag1 H21 3.4554 no . 2_576 Br1 H29A 3.0680 no . 2_676 Br1 H29B 3.0219 no . 1_645 Br1 H30A 3.1580 no . 1_645 Br1 H30B 2.9629 no . 2_676 Br1 H32 3.1065 no . 1_655 Br1 H34 3.0575 no . 2_675 Br2 H11A 3.1572 no . 1_465 Br2 H12B 3.1137 no . 1_465 Br2 H29A 3.3687 no . 2_576 Br2 H30B 3.2897 no . 2_576 Br2 H34 3.2892 no . 2_575 S1 H21 3.5087 no . 1_645 S1 H29B 2.8488 no . 1_645 S1 H30B 3.3668 no . 2_676 S2 H21 3.2029 no . 2_576 S2 H29A 3.1244 no . 2_576 F1 H8 3.1637 no . . F1 H21 2.5544 no . 1_645 F2 H2 3.4942 no . 1_455 F2 H7 2.6456 no . . F2 H8 3.1323 no . . F2 H16 3.2393 no . 1_545 F2 H17 2.5988 no . 1_545 F2 H20 2.9636 no . 1_645 F2 H21 3.4300 no . 1_645 F2 H32 3.4754 no . . F3 H17 2.8778 no . 1_545 F3 H18 2.6536 no . 2_666 F3 H20 3.5321 no . 1_645 F3 H25 2.5645 no . 1_545 F3 H26 2.7660 no . 2_666 F3 H30A 3.2599 no . 1_545 F3 H30B 3.5865 no . 1_545 F4 H2 3.0159 no . 1_455 F4 H29A 2.8695 no . 2_576 F4 H29B 3.5344 no . 2_576 F4 H30A 2.6703 no . 1_545 F4 H32 2.6542 no . . C1 H29B 2.9541 no . 1_645 C1 H30A 3.2377 no . 1_645 C1 H35 3.2419 no . 2_675 C2 H11B 2.8679 no . 2_765 C2 H30A 3.2476 no . 1_645 C3 H11B 3.0482 no . 2_765 C3 H36 3.3642 no . 1_645 C4 H3 3.5082 no . 2_765 C5 H15 3.5834 no . 2_675 C6 H15 3.2423 no . 2_675 C6 H16 3.2308 no . 2_675 C6 H20 3.5511 no . 1_645 C7 H12A 3.4164 no . 2_665 C7 H15 2.9342 no . 2_675 C7 H16 3.5109 no . 2_675 C7 H20 3.5751 no . 1_645 C8 H15 2.9388 no . 2_675 C8 H21 3.3155 no . 1_645 C9 H15 3.3109 no . 2_675 C9 H21 3.2421 no . 1_645 C9 H29B 3.3047 no . 1_645 C10 H29B 3.1978 no . 1_645 C10 H35 3.3189 no . 2_675 C11 H33 2.9439 no . 2_665 C12 H7 3.3096 no . 2_665 C12 H16 3.2955 no . 2_675 C12 H33 2.9493 no . 2_665 C13 H30B 3.5817 no . 2_676 C14 H14 3.3376 no . 2_675 C14 H15 3.5664 no . 2_675 C14 H34 3.2669 no . 2_675 C14 H35 3.4286 no . 2_675 C15 H14 3.2773 no . 2_675 C15 H34 3.3277 no . 2_675 C16 H12A 3.5168 no . 2_675 C16 H12B 3.5486 no . 1_565 C17 H20 3.2710 no . 1_655 C18 H25 3.3835 no . 2_676 C18 H30B 3.2159 no . 2_676 C19 H11A 3.2124 no . 1_465 C19 H12B 3.4766 no . 1_465 C20 H12B 3.5314 no . 1_465 C24 H18 3.5213 no . 2_676 C25 H18 3.1434 no . 2_676 C26 H20 3.5966 no . 2_576 C28 H11A 3.4536 no . 1_465 C29 H30A 3.4906 no . 2_586 C30 H18 3.4140 no . 2_676 C30 H29B 3.4536 no . 2_586 C31 H11A 3.2784 no . 1_465 C33 H12A 3.5708 no . 2_665 C33 H12B 3.4772 no . 2_665 C33 H33 3.5789 no . 2_575 C34 H15 3.5061 no . 2_675 C34 H33 3.5238 no . 2_575 C35 H11A 3.2412 no . 1_465 C35 H11B 3.4570 no . 1_465 C35 H14 3.3657 no . 2_675 C36 H3 3.3421 no . 1_465 C36 H11A 2.8904 no . 1_465 B1 H17 3.3035 no . 1_545 B1 H20 3.5920 no . 1_645 B1 H21 3.4492 no . 1_645 B1 H30A 3.4621 no . 1_545 B1 H32 3.5146 no . . H2 F2 3.4942 no . 1_655 H2 F4 3.0159 no . 1_655 H2 H11B 2.7130 no . 2_765 H2 H30A 3.0634 no . 1_645 H2 H32 3.2960 no . 1_655 H3 C4 3.5082 no . 2_765 H3 C36 3.3421 no . 1_645 H3 H11B 3.0636 no . 2_765 H3 H35 3.4543 no . 1_645 H3 H36 2.6533 no . 1_645 H7 F2 2.6456 no . . H7 C12 3.3096 no . 2_665 H7 H12A 2.5082 no . 2_665 H7 H12B 3.2781 no . 2_665 H7 H15 3.2941 no . 2_675 H7 H16 3.2369 no . 1_545 H7 H16 3.5791 no . 2_675 H8 F1 3.1637 no . . H8 F2 3.1323 no . . H8 H15 3.2780 no . 2_675 H8 H21 3.5824 no . 1_645 H11A Br2 3.1572 no . 1_645 H11A C19 3.2124 no . 1_645 H11A C28 3.4536 no . 1_645 H11A C31 3.2784 no . 1_645 H11A C35 3.2412 no . 1_645 H11A C36 2.8904 no . 1_645 H11A H33 2.7296 no . 2_665 H11A H35 3.5378 no . 1_645 H11A H36 2.9751 no . 1_645 H11B C2 2.8679 no . 2_765 H11B C3 3.0482 no . 2_765 H11B C35 3.4570 no . 1_645 H11B H2 2.7130 no . 2_765 H11B H3 3.0636 no . 2_765 H11B H33 2.7597 no . 2_665 H11B H35 3.3723 no . 1_645 H12A C7 3.4164 no . 2_665 H12A C16 3.5168 no . 2_675 H12A C33 3.5708 no . 2_665 H12A H7 2.5082 no . 2_665 H12A H16 2.5876 no . 2_675 H12A H33 2.8164 no . 2_665 H12B Br2 3.1137 no . 1_645 H12B C16 3.5486 no . 1_545 H12B C19 3.4766 no . 1_645 H12B C20 3.5314 no . 1_645 H12B C33 3.4772 no . 2_665 H12B H7 3.2781 no . 2_665 H12B H16 3.2926 no . 1_545 H12B H20 3.3233 no . 1_645 H12B H33 2.7225 no . 2_665 H12B H34 3.5608 no . 2_665 H14 C14 3.3376 no . 2_675 H14 C15 3.2773 no . 2_675 H14 C35 3.3657 no . 2_675 H14 H14 2.7649 no . 2_675 H14 H15 2.6394 no . 2_675 H14 H34 3.3048 no . 2_675 H14 H35 2.8260 no . 2_675 H15 C5 3.5834 no . 2_675 H15 C6 3.2423 no . 2_675 H15 C7 2.9342 no . 2_675 H15 C8 2.9388 no . 2_675 H15 C9 3.3109 no . 2_675 H15 C14 3.5664 no . 2_675 H15 C34 3.5061 no . 2_675 H15 H7 3.2941 no . 2_675 H15 H8 3.2780 no . 2_675 H15 H14 2.6394 no . 2_675 H15 H34 3.3856 no . 2_675 H16 F2 3.2393 no . 1_565 H16 C6 3.2308 no . 2_675 H16 C7 3.5109 no . 2_675 H16 C12 3.2955 no . 2_675 H16 H7 3.2369 no . 1_565 H16 H7 3.5791 no . 2_675 H16 H12A 2.5876 no . 2_675 H16 H12B 3.2926 no . 1_565 H17 F2 2.5988 no . 1_565 H17 F3 2.8778 no . 1_565 H17 B1 3.3035 no . 1_565 H17 H20 2.7073 no . 1_655 H17 H25 3.5075 no . 2_676 H18 F3 2.6536 no . 2_666 H18 C24 3.5213 no . 2_676 H18 C25 3.1434 no . 2_676 H18 C30 3.4140 no . 2_676 H18 H25 2.5288 no . 2_676 H18 H30B 2.7296 no . 2_676 H20 F2 2.9636 no . 1_465 H20 F3 3.5321 no . 1_465 H20 C6 3.5511 no . 1_465 H20 C7 3.5751 no . 1_465 H20 C17 3.2710 no . 1_455 H20 C26 3.5966 no . 2_576 H20 B1 3.5920 no . 1_465 H20 H12B 3.3233 no . 1_465 H20 H17 2.7073 no . 1_455 H21 Ag1 3.4554 no . 2_576 H21 S1 3.5087 no . 1_465 H21 S2 3.2029 no . 2_576 H21 F1 2.5544 no . 1_465 H21 F2 3.4300 no . 1_465 H21 C8 3.3155 no . 1_465 H21 C9 3.2421 no . 1_465 H21 B1 3.4492 no . 1_465 H21 H8 3.5824 no . 1_465 H25 F3 2.5645 no . 1_565 H25 C18 3.3835 no . 2_676 H25 H17 3.5075 no . 2_676 H25 H18 2.5288 no . 2_676 H25 H25 3.3615 no . 2_676 H26 F3 2.7660 no . 2_666 H29A Br1 3.0680 no . 2_676 H29A Br2 3.3687 no . 2_576 H29A S2 3.1244 no . 2_576 H29A F4 2.8695 no . 2_576 H29A H30A 3.1647 no . 2_586 H29B Br1 3.0219 no . 1_465 H29B S1 2.8488 no . 1_465 H29B F4 3.5344 no . 2_576 H29B C1 2.9541 no . 1_465 H29B C9 3.3047 no . 1_465 H29B C10 3.1978 no . 1_465 H29B C30 3.4536 no . 2_586 H29B H30A 3.0714 no . 2_586 H29B H30B 3.1129 no . 2_586 H30A Br1 3.1580 no . 1_465 H30A F3 3.2599 no . 1_565 H30A F4 2.6703 no . 1_565 H30A C1 3.2377 no . 1_465 H30A C2 3.2476 no . 1_465 H30A C29 3.4906 no . 2_586 H30A B1 3.4621 no . 1_565 H30A H2 3.0634 no . 1_465 H30A H29A 3.1647 no . 2_586 H30A H29B 3.0714 no . 2_586 H30B Br1 2.9629 no . 2_676 H30B Br2 3.2897 no . 2_576 H30B S1 3.3668 no . 2_676 H30B F3 3.5865 no . 1_565 H30B C13 3.5817 no . 2_676 H30B C18 3.2159 no . 2_676 H30B H18 2.7296 no . 2_676 H30B H29B 3.1129 no . 2_586 H32 Br1 3.1065 no . 1_455 H32 F2 3.4754 no . . H32 F4 2.6542 no . . H32 B1 3.5146 no . . H32 H2 3.2960 no . 1_455 H33 C11 2.9439 no . 2_665 H33 C12 2.9493 no . 2_665 H33 C33 3.5789 no . 2_575 H33 C34 3.5238 no . 2_575 H33 H11A 2.7296 no . 2_665 H33 H11B 2.7597 no . 2_665 H33 H12A 2.8164 no . 2_665 H33 H12B 2.7225 no . 2_665 H34 Br1 3.0575 no . 2_675 H34 Br2 3.2892 no . 2_575 H34 C14 3.2669 no . 2_675 H34 C15 3.3277 no . 2_675 H34 H12B 3.5608 no . 2_665 H34 H14 3.3048 no . 2_675 H34 H15 3.3856 no . 2_675 H35 C1 3.2419 no . 2_675 H35 C10 3.3189 no . 2_675 H35 C14 3.4286 no . 2_675 H35 H3 3.4543 no . 1_465 H35 H11A 3.5378 no . 1_465 H35 H11B 3.3723 no . 1_465 H35 H14 2.8260 no . 2_675 H36 C3 3.3642 no . 1_465 H36 H3 2.6533 no . 1_465 H36 H11A 2.9751 no . 1_465 #============================================================================== #============================================================================== # Additional structures and associated data_? identifiers # should be added at this point if there is more than one # structure analysis in the CIF. #============================================================================== # End of CIF #============================================================================== # Attachment '- 2.cif' #============================================================================== data_Ferg171-1Offa _database_code_depnum_ccdc_archive 'CCDC 889481' #TrackingRef '- 2.cif' #============================================================================== # CHEMICAL DATA _chemical_formula_sum 'C18 H13 Ag0.50 B0.50 Br F2 Se' _chemical_formula_moiety 'C18 H13 Ag0.50 B0.50 Br F2 Se' _chemical_formula_weight 485.50 _chemical_melting_point ? #============================================================================== # CRYSTAL DATA _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 1 2/c 1' _symmetry_space_group_name_Hall '-C 2yc' _symmetry_Int_Tables_number 15 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +X,+Y,+Z 2 -X,+Y,1/2-Z 3 -X,-Y,-Z 4 +X,-Y,1/2+Z 5 1/2+X,1/2+Y,+Z 6 1/2-X,1/2+Y,1/2-Z 7 1/2-X,1/2-Y,-Z 8 1/2+X,1/2-Y,1/2+Z #------------------------------------------------------------------------------ _cell_length_a 7.943(4) _cell_length_b 24.606(11) _cell_length_c 16.278(8) _cell_angle_alpha 90.0000 _cell_angle_beta 92.687(17) _cell_angle_gamma 90.0000 _cell_volume 3178(3) _cell_formula_units_Z 8 _cell_measurement_reflns_used 6936 _cell_measurement_theta_min 2.51 _cell_measurement_theta_max 29.13 _cell_measurement_temperature 125 #------------------------------------------------------------------------------ _exptl_crystal_description platelet _exptl_crystal_colour colorless _exptl_crystal_size_max 0.240 _exptl_crystal_size_mid 0.150 _exptl_crystal_size_min 0.030 _exptl_crystal_density_diffrn 2.029 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1872.00 _exptl_absorpt_coefficient_mu 5.497 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details 'REQAB (Rigaku, 1998)' _exptl_absorpt_correction_T_min 0.655 _exptl_absorpt_correction_T_max 0.848 #============================================================================== # EXPERIMENTAL DATA _diffrn_ambient_temperature 125 _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.71075 _diffrn_measurement_device_type 'Rigaku Saturn724' _diffrn_measurement_method \w _diffrn_detector_area_resol_mean 28.944 _diffrn_reflns_number 12355 _diffrn_reflns_av_R_equivalents 0.0693 _diffrn_reflns_theta_max 28.88 _diffrn_reflns_theta_full 25.00 _diffrn_measured_fraction_theta_max 0.867 _diffrn_measured_fraction_theta_full 0.983 _diffrn_reflns_limit_h_min -10 _diffrn_reflns_limit_h_max 10 _diffrn_reflns_limit_k_min -30 _diffrn_reflns_limit_k_max 28 _diffrn_reflns_limit_l_min -21 _diffrn_reflns_limit_l_max 20 _diffrn_standards_number 0 _diffrn_standards_interval_count . _diffrn_standards_decay_% ? #============================================================================== # REFINEMENT DATA _refine_special_details ; Refinement was performed using all reflections. The weighted R-factor (wR) and goodness of fit (S) are based on F^2^. R-factor (gt) are based on F. The threshold expression of F^2^ > 2.0 sigma(F^2^) is used only for calculating R-factor (gt). ; _reflns_number_total 3631 _reflns_number_gt 3416 _reflns_threshold_expression F^2^>2.0\s(F^2^) _refine_ls_structure_factor_coef Fsqd _refine_ls_R_factor_gt 0.0457 _refine_ls_wR_factor_ref 0.1438 _refine_ls_number_restraints 0 _refine_ls_hydrogen_treatment constr _refine_ls_number_reflns 3631 _refine_ls_number_parameters 209 _refine_ls_goodness_of_fit_ref 1.171 _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'w = 1/[\s^2^(Fo^2^)+(0.0781P)^2^+11.6241P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _refine_ls_shift/su_max 0.000 _refine_diff_density_max 1.340 _refine_diff_density_min -2.170 _refine_ls_extinction_method none _refine_ls_extinction_coef ? 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 for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; H H 0.0000 0.0000 ; International Tables for Crystallography (1992, Vol. C, Table 6.1.1.4) ; Br Br -0.2901 2.4595 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; Se Se -0.0929 2.2259 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; F F 0.0171 0.0103 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; Ag Ag -0.8971 1.1015 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; B B 0.0013 0.0007 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; #============================================================================== # ATOMIC COORDINATES AND THERMAL PARAMETERS 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 0.0000 0.15110(2) 0.2500 0.02828(16) Uani 1.0 4 d . . . Br1 Br -0.30933(6) 0.09152(2) 0.14787(3) 0.03152(17) Uani 1.0 8 d . . . Se1 Se 0.04579(5) 0.139662(18) 0.09636(3) 0.02332(15) Uani 1.0 8 d . . . F1 F 0.9030(4) 0.25228(13) 0.19635(17) 0.0360(7) Uani 1.0 8 d . . . F2 F 1.1041(10) 0.3155(3) 0.2049(3) 0.125(3) Uani 1.0 8 d . . . C1 C -0.1853(6) 0.02488(19) 0.1478(3) 0.0237(9) Uani 1.0 8 d . . . C2 C -0.2730(6) -0.0204(2) 0.1724(3) 0.0262(9) Uani 1.0 8 d . . . C3 C -0.2038(6) -0.0729(2) 0.1708(3) 0.0285(10) Uani 1.0 8 d . . . C4 C -0.0431(6) -0.07949(19) 0.1450(3) 0.0262(9) Uani 1.0 8 d . . . C5 C 0.0477(6) -0.03262(17) 0.1204(3) 0.0205(8) Uani 1.0 8 d . . . C6 C 0.2099(6) -0.04748(19) 0.0965(3) 0.0250(9) Uani 1.0 8 d . . . C7 C 0.3142(6) -0.0071(2) 0.0707(3) 0.0280(10) Uani 1.0 8 d . . . C8 C 0.2581(6) 0.04721(19) 0.0711(3) 0.0259(9) Uani 1.0 8 d . . . C9 C 0.1010(6) 0.06188(18) 0.0958(3) 0.0222(8) Uani 1.0 8 d . . . C10 C -0.0160(6) 0.02153(18) 0.1212(3) 0.0215(8) Uani 1.0 8 d . . . C11 C 0.0662(7) -0.1292(2) 0.1385(3) 0.0316(10) Uani 1.0 8 d . . . C12 C 0.2339(7) -0.1080(2) 0.1037(3) 0.0327(11) Uani 1.0 8 d . . . C13 C 0.2648(6) 0.17187(18) 0.0815(3) 0.0224(9) Uani 1.0 8 d . . . C14 C 0.3221(6) 0.1789(2) 0.0034(3) 0.0269(9) Uani 1.0 8 d . . . C15 C 0.4720(7) 0.2069(2) -0.0069(3) 0.0295(10) Uani 1.0 8 d . . . C16 C 0.5622(6) 0.22803(19) 0.0609(3) 0.0276(10) Uani 1.0 8 d . . . C17 C 0.5042(6) 0.2213(2) 0.1390(3) 0.0285(10) Uani 1.0 8 d . . . C18 C 0.3547(6) 0.19296(19) 0.1500(3) 0.0259(9) Uani 1.0 8 d . . . B1 B 1.0000 0.2854(3) 0.2500 0.042(3) Uani 1.0 4 d . . . H2 H -0.3837 -0.0158 0.1909 0.0314 Uiso 1.0 8 calc R . . H3 H -0.2673 -0.1034 0.1873 0.0341 Uiso 1.0 8 calc R . . H7 H 0.4232 -0.0157 0.0528 0.0336 Uiso 1.0 8 calc R . . H8 H 0.3318 0.0749 0.0536 0.0310 Uiso 1.0 8 calc R . . H11A H 0.0120 -0.1562 0.1008 0.0380 Uiso 1.0 8 calc R . . H11B H 0.0874 -0.1462 0.1931 0.0380 Uiso 1.0 8 calc R . . H12A H 0.3312 -0.1167 0.1417 0.0393 Uiso 1.0 8 calc R . . H12B H 0.2528 -0.1244 0.0493 0.0393 Uiso 1.0 8 calc R . . H14 H 0.2595 0.1648 -0.0430 0.0323 Uiso 1.0 8 calc R . . H15 H 0.5128 0.2115 -0.0604 0.0354 Uiso 1.0 8 calc R . . H16 H 0.6642 0.2472 0.0536 0.0331 Uiso 1.0 8 calc R . . H17 H 0.5661 0.2360 0.1852 0.0342 Uiso 1.0 8 calc R . . H18 H 0.3145 0.1881 0.2036 0.0311 Uiso 1.0 8 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_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 Ag1 0.0303(3) 0.0276(3) 0.0278(3) 0.0000 0.0101(2) 0.0000 Br1 0.0187(3) 0.0302(3) 0.0458(3) 0.00175(16) 0.0038(2) -0.00263(19) Se1 0.0201(3) 0.0235(3) 0.0265(3) -0.00082(15) 0.00136(18) 0.00010(15) F1 0.0392(17) 0.0345(17) 0.0342(15) -0.0074(13) -0.0010(13) -0.0001(12) F2 0.186(7) 0.119(5) 0.063(3) -0.120(5) -0.056(4) 0.050(3) C1 0.019(2) 0.025(3) 0.026(2) -0.0008(17) -0.0005(16) -0.0037(16) C2 0.021(2) 0.032(3) 0.026(2) -0.0057(18) 0.0022(17) 0.0029(17) C3 0.025(3) 0.029(3) 0.031(3) -0.0086(19) -0.0031(18) 0.0044(18) C4 0.028(3) 0.023(3) 0.027(2) 0.0005(18) -0.0039(18) -0.0012(16) C5 0.0209(19) 0.023(2) 0.0171(17) -0.0011(16) -0.0013(15) -0.0002(14) C6 0.024(2) 0.028(3) 0.0223(19) 0.0058(18) 0.0002(17) -0.0027(16) C7 0.019(2) 0.033(3) 0.032(3) 0.0033(18) 0.0028(17) -0.0017(18) C8 0.020(2) 0.029(3) 0.029(2) -0.0017(17) 0.0048(17) -0.0036(17) C9 0.020(2) 0.024(3) 0.0233(19) -0.0006(16) 0.0010(16) 0.0008(15) C10 0.0204(19) 0.026(3) 0.0187(17) -0.0002(17) 0.0019(15) -0.0028(15) C11 0.038(3) 0.025(3) 0.031(3) 0.003(2) -0.003(2) 0.0001(18) C12 0.036(3) 0.028(3) 0.034(3) 0.005(2) -0.001(2) -0.0039(19) C13 0.023(2) 0.019(2) 0.026(2) -0.0001(16) 0.0020(17) 0.0016(15) C14 0.027(3) 0.030(3) 0.023(2) -0.0009(19) 0.0027(18) 0.0002(17) C15 0.034(3) 0.027(3) 0.028(3) -0.0006(19) 0.0103(19) 0.0035(18) C16 0.025(3) 0.024(3) 0.035(3) 0.0003(17) 0.0069(19) 0.0059(18) C17 0.028(3) 0.027(3) 0.031(3) -0.0068(19) 0.0004(19) 0.0010(17) C18 0.027(3) 0.031(3) 0.0203(19) -0.0058(19) 0.0017(17) -0.0006(16) B1 0.073(7) 0.023(4) 0.029(4) 0.0000 -0.009(4) 0.0000 #============================================================================== _computing_data_collection 'CrystalClear-SM Expert 2.0 r6 (Rigaku, 2010)' _computing_cell_refinement 'CrystalClear-SM Expert 2.0 r6' _computing_data_reduction 'CrystalClear-SM Expert 2.0 r6' _computing_structure_solution 'SHELXS97 (Sheldrick, 2008)' _computing_structure_refinement 'SHELXL97 (Sheldrick, 2008)' _computing_publication_material 'CrystalStructure 4.0 (Rigaku, 2010)' _computing_molecular_graphics 'CrystalStructure 4.0' #============================================================================== # MOLECULAR GEOMETRY _geom_special_details ; ENTER SPECIAL DETAILS OF THE MOLECULAR GEOMETRY ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_publ_flag _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 Ag1 Se1 2.5596(13) yes . . Ag1 Se1 2.5596(13) yes . 2_555 Br1 C1 1.913(5) yes . . Se1 C9 1.964(5) yes . . Se1 C13 1.937(5) yes . . F1 B1 1.399(6) yes . . F2 B1 1.352(8) yes . . C1 C2 1.382(7) yes . . C1 C10 1.434(6) yes . . C2 C3 1.407(7) yes . . C3 C4 1.371(7) yes . . C4 C5 1.427(7) yes . . C4 C11 1.506(7) yes . . C5 C6 1.411(7) yes . . C5 C10 1.425(6) yes . . C6 C7 1.372(7) yes . . C6 C12 1.506(7) yes . . C7 C8 1.409(7) yes . . C8 C9 1.377(7) yes . . C9 C10 1.434(7) yes . . C11 C12 1.561(8) yes . . C13 C14 1.381(7) yes . . C13 C18 1.396(6) yes . . C14 C15 1.392(7) yes . . C15 C16 1.389(7) yes . . C16 C17 1.382(7) yes . . C17 C18 1.396(7) yes . . C2 H2 0.950 no . . C3 H3 0.950 no . . C7 H7 0.950 no . . C8 H8 0.950 no . . C11 H11A 0.990 no . . C11 H11B 0.990 no . . C12 H12A 0.990 no . . C12 H12B 0.990 no . . C14 H14 0.950 no . . C15 H15 0.950 no . . C16 H16 0.950 no . . C17 H17 0.950 no . . C18 H18 0.950 no . . loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_publ_flag _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_2 _geom_angle_site_symmetry_3 Se1 Ag1 Se1 167.37(3) yes . . 2_555 Ag1 Se1 C9 98.85(13) yes . . . Ag1 Se1 C13 104.27(13) yes . . . C9 Se1 C13 101.31(19) yes . . . Br1 C1 C2 115.1(4) yes . . . Br1 C1 C10 122.7(4) yes . . . C2 C1 C10 122.2(5) yes . . . C1 C2 C3 122.2(5) yes . . . C2 C3 C4 118.9(5) yes . . . C3 C4 C5 118.7(5) yes . . . C3 C4 C11 131.7(5) yes . . . C5 C4 C11 109.6(4) yes . . . C4 C5 C6 110.4(4) yes . . . C4 C5 C10 124.6(4) yes . . . C6 C5 C10 125.0(4) yes . . . C5 C6 C7 118.0(5) yes . . . C5 C6 C12 110.4(4) yes . . . C7 C6 C12 131.6(5) yes . . . C6 C7 C8 119.3(5) yes . . . C7 C8 C9 122.8(5) yes . . . Se1 C9 C8 117.5(4) yes . . . Se1 C9 C10 121.7(4) yes . . . C8 C9 C10 120.7(4) yes . . . C1 C10 C5 113.2(4) yes . . . C1 C10 C9 132.6(5) yes . . . C5 C10 C9 114.2(4) yes . . . C4 C11 C12 105.1(4) yes . . . C6 C12 C11 104.5(4) yes . . . Se1 C13 C14 120.2(4) yes . . . Se1 C13 C18 118.8(4) yes . . . C14 C13 C18 120.7(5) yes . . . C13 C14 C15 119.6(5) yes . . . C14 C15 C16 120.1(5) yes . . . C15 C16 C17 120.3(5) yes . . . C16 C17 C18 120.0(5) yes . . . C13 C18 C17 119.3(4) yes . . . F1 B1 F1 108.8(6) yes . . 2_755 F1 B1 F2 108.3(3) yes . . . F1 B1 F2 109.0(4) yes . . 2_755 F1 B1 F2 109.0(4) yes 2_755 . . F1 B1 F2 108.3(3) yes 2_755 . 2_755 F2 B1 F2 113.5(7) yes . . 2_755 C1 C2 H2 118.907 no . . . C3 C2 H2 118.896 no . . . C2 C3 H3 120.522 no . . . C4 C3 H3 120.544 no . . . C6 C7 H7 120.329 no . . . C8 C7 H7 120.352 no . . . C7 C8 H8 118.628 no . . . C9 C8 H8 118.612 no . . . C4 C11 H11A 110.735 no . . . C4 C11 H11B 110.735 no . . . C12 C11 H11A 110.738 no . . . C12 C11 H11B 110.733 no . . . H11A C11 H11B 108.827 no . . . C6 C12 H12A 110.857 no . . . C6 C12 H12B 110.853 no . . . C11 C12 H12A 110.850 no . . . C11 C12 H12B 110.842 no . . . H12A C12 H12B 108.882 no . . . C13 C14 H14 120.208 no . . . C15 C14 H14 120.214 no . . . C14 C15 H15 119.967 no . . . C16 C15 H15 119.968 no . . . C15 C16 H16 119.834 no . . . C17 C16 H16 119.828 no . . . C16 C17 H17 120.007 no . . . C18 C17 H17 120.005 no . . . C13 C18 H18 120.357 no . . . C17 C18 H18 120.344 no . . . 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_publ_flag _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 Ag1 Se1 C9 C8 -118.3(3) no . . . . Ag1 Se1 C9 C10 60.8(3) no . . . . Ag1 Se1 C13 C14 -172.0(3) no . . . . Ag1 Se1 C13 C18 1.2(3) no . . . . C9 Se1 C13 C14 85.7(4) no . . . . C9 Se1 C13 C18 -101.1(3) no . . . . C13 Se1 C9 C8 -11.7(3) no . . . . C13 Se1 C9 C10 167.4(3) no . . . . Br1 C1 C2 C3 175.9(3) no . . . . Br1 C1 C10 C5 -175.6(3) no . . . . Br1 C1 C10 C9 4.7(6) no . . . . C2 C1 C10 C5 2.0(6) no . . . . C2 C1 C10 C9 -177.7(4) no . . . . C10 C1 C2 C3 -1.8(7) no . . . . C1 C2 C3 C4 0.8(7) no . . . . C2 C3 C4 C5 -0.2(7) no . . . . C2 C3 C4 C11 178.2(4) no . . . . C3 C4 C5 C6 179.7(4) no . . . . C3 C4 C5 C10 0.5(7) no . . . . C3 C4 C11 C12 179.5(5) no . . . . C5 C4 C11 C12 -2.1(5) no . . . . C11 C4 C5 C6 1.0(5) no . . . . C11 C4 C5 C10 -178.2(4) no . . . . C4 C5 C6 C7 179.8(4) no . . . . C4 C5 C6 C12 0.6(5) no . . . . C4 C5 C10 C1 -1.4(6) no . . . . C4 C5 C10 C9 178.4(4) no . . . . C6 C5 C10 C1 179.6(4) no . . . . C6 C5 C10 C9 -0.6(6) no . . . . C10 C5 C6 C7 -1.0(6) no . . . . C10 C5 C6 C12 179.8(4) no . . . . C5 C6 C7 C8 1.6(6) no . . . . C5 C6 C12 C11 -1.8(5) no . . . . C7 C6 C12 C11 179.1(5) no . . . . C12 C6 C7 C8 -179.4(4) no . . . . C6 C7 C8 C9 -0.6(7) no . . . . C7 C8 C9 Se1 177.8(4) no . . . . C7 C8 C9 C10 -1.2(7) no . . . . Se1 C9 C10 C1 2.4(6) no . . . . Se1 C9 C10 C5 -177.3(3) no . . . . C8 C9 C10 C1 -178.6(4) no . . . . C8 C9 C10 C5 1.7(6) no . . . . C4 C11 C12 C6 2.3(5) no . . . . Se1 C13 C14 C15 173.8(3) no . . . . Se1 C13 C18 C17 -173.3(3) no . . . . C14 C13 C18 C17 -0.2(7) no . . . . C18 C13 C14 C15 0.8(7) no . . . . C13 C14 C15 C16 -0.8(7) no . . . . C14 C15 C16 C17 0.3(7) no . . . . C15 C16 C17 C18 0.2(7) no . . . . C16 C17 C18 C13 -0.3(7) no . . . . loop_ _geom_contact_atom_site_label_1 _geom_contact_atom_site_label_2 _geom_contact_distance _geom_contact_publ_flag _geom_contact_site_symmetry_1 _geom_contact_site_symmetry_2 Ag1 Br1 3.2506(12) no . . Ag1 Br1 3.2506(12) no . 2_555 Ag1 C9 3.457(5) no . 2_555 Ag1 C13 3.570(5) no . 2_555 Ag1 C18 3.475(5) no . . Ag1 C18 3.475(5) no . 2_555 Br1 Se1 3.2068(13) no . . Br1 C9 3.483(5) no . . Se1 C1 3.492(5) no . . C1 C4 2.807(7) no . . C2 C5 2.738(7) no . . C3 C4 3.509(7) no . 2_555 C3 C10 2.897(7) no . . C3 C11 3.526(7) no . 2_555 C4 C4 3.456(7) no . 2_555 C5 C8 2.724(7) no . . C6 C9 2.826(7) no . . C7 C10 2.873(7) no . . C8 C13 3.072(7) no . . C8 C14 3.469(7) no . . C13 C16 2.770(7) no . . C14 C17 2.785(7) no . . C15 C18 2.782(7) no . . Ag1 F1 2.737(4) no . 1_455 Ag1 F1 2.737(4) no . 2_655 Ag1 B1 3.305(8) no . 1_455 Br1 C17 3.520(5) no . 1_455 Se1 F1 3.433(4) no . 1_455 F1 Ag1 2.737(4) no . 1_655 F1 Se1 3.433(4) no . 1_655 F1 C15 3.434(6) no . 7_655 F1 C16 3.461(6) no . . F1 C17 3.347(6) no . . F2 C3 3.201(9) no . 5_655 F2 C14 3.471(7) no . 7_655 F2 C15 3.298(7) no . 7_655 C3 F2 3.201(9) no . 5_345 C14 F2 3.471(7) no . 7_655 C15 F1 3.434(6) no . 7_655 C15 F2 3.298(7) no . 7_655 C16 F1 3.461(6) no . . C17 Br1 3.520(5) no . 1_655 C17 F1 3.347(6) no . . B1 Ag1 3.305(8) no . 1_655 Ag1 H18 2.7958 no . . Ag1 H18 2.7958 no . 2_555 Br1 H2 2.8018 no . . Br1 H18 3.3916 no . 2_555 Se1 H8 2.8868 no . . Se1 H14 2.9614 no . . Se1 H18 2.9451 no . . C1 H3 3.2931 no . . C3 H11A 2.9353 no . . C3 H11B 2.9407 no . . C3 H11B 2.9691 no . 2_555 C3 H12A 3.4343 no . 2_555 C4 H2 3.2442 no . . C4 H11B 3.1382 no . 2_555 C4 H12A 3.1142 no . . C4 H12B 3.0837 no . . C5 H3 3.2766 no . . C5 H7 3.2539 no . . C5 H11A 3.0700 no . . C5 H11B 3.0444 no . . C5 H12A 3.0662 no . . C5 H12B 3.0437 no . . C6 H8 3.2486 no . . C6 H11A 3.1059 no . . C6 H11B 3.0753 no . . C7 H12A 2.9352 no . . C7 H12B 2.9440 no . . C8 H14 3.4391 no . . C9 H7 3.2943 no . . C10 H2 3.3126 no . . C10 H8 3.2936 no . . C11 H3 2.8718 no . . C11 H3 3.2506 no . 2_555 C11 H11B 3.0811 no . 2_555 C12 H3 3.4007 no . 2_555 C12 H7 2.8676 no . . C13 H8 2.4915 no . . C13 H15 3.2547 no . . C13 H17 3.2688 no . . C14 H8 2.6878 no . . C14 H16 3.2661 no . . C14 H18 3.2701 no . . C15 H8 3.5863 no . . C15 H17 3.2612 no . . C16 H14 3.2680 no . . C16 H18 3.2645 no . . C17 H15 3.2600 no . . C18 H8 3.3035 no . . C18 H14 3.2712 no . . C18 H16 3.2635 no . . H2 H3 2.3483 no . . H3 H11A 2.9806 no . . H3 H11B 3.0044 no . . H3 H11B 2.5830 no . 2_555 H3 H12A 2.8711 no . 2_555 H7 H8 2.3444 no . . H7 H12A 2.9846 no . . H7 H12B 2.9962 no . . H8 H14 2.7596 no . . H11A H11B 3.4906 no . 2_555 H11A H12A 2.7672 no . . H11A H12B 2.2639 no . . H11B H11B 2.3665 no . 2_555 H11B H12A 2.2640 no . . H11B H12B 2.7887 no . . H14 H15 2.3448 no . . H15 H16 2.3365 no . . H16 H17 2.3297 no . . H17 H18 2.3511 no . . Br1 H8 3.1998 no . 1_455 Br1 H12B 3.3609 no . 3_555 Se1 H11A 3.2468 no . 3_555 Se1 H12B 3.2960 no . 3_555 F1 H11B 3.5380 no . 5_555 F1 H12A 3.3847 no . 5_555 F1 H15 2.5054 no . 7_655 F1 H16 2.9321 no . . F1 H17 2.7028 no . . F1 H18 2.8973 no . 2_655 F2 H3 2.2648 no . 5_655 F2 H11B 3.0436 no . 6_655 F2 H12A 2.8854 no . 5_555 F2 H12A 3.0254 no . 6_655 F2 H14 2.9368 no . 7_655 F2 H15 2.5749 no . 7_655 F2 H18 3.5541 no . 1_655 C1 H7 3.5500 no . 1_455 C2 H7 3.0301 no . 1_455 C3 H14 3.0901 no . 3_555 C4 H14 3.1385 no . 3_555 C6 H2 3.5951 no . 1_655 C7 H2 3.0313 no . 1_655 C7 H7 3.0165 no . 3_655 C8 H7 3.3990 no . 3_655 C11 H14 3.0822 no . 3_555 C11 H16 3.4448 no . 5_445 C11 H17 3.4048 no . 5_445 C12 H15 3.3399 no . 3_655 C14 H11A 3.1317 no . 3_555 C15 H12A 3.5344 no . 3_655 C15 H12B 3.0848 no . 3_655 C15 H16 3.2263 no . 7_655 C16 H11A 2.9523 no . 5_555 C16 H12B 3.4838 no . 3_655 C16 H16 2.9919 no . 7_655 C17 H11A 3.0780 no . 5_555 C17 H11B 3.4341 no . 5_555 C17 H17 2.9627 no . 2_655 C17 H18 2.9928 no . 2_655 C18 H17 2.9239 no . 2_655 C18 H18 3.4650 no . 2_655 B1 H3 3.4811 no . 5_655 B1 H3 3.4811 no . 6_555 B1 H12A 3.2376 no . 5_555 B1 H12A 3.2376 no . 6_655 B1 H15 3.0833 no . 7_655 B1 H15 3.0833 no . 8_555 B1 H18 3.5667 no . 1_655 B1 H18 3.5667 no . 2_655 H2 C6 3.5951 no . 1_455 H2 C7 3.0313 no . 1_455 H2 H2 2.7284 no . 2_455 H2 H7 2.6614 no . 1_455 H2 H12A 3.4307 no . 1_455 H3 F2 2.2648 no . 5_345 H3 B1 3.4811 no . 5_345 H3 H12A 3.2569 no . 1_455 H3 H14 2.7968 no . 3_555 H7 C1 3.5500 no . 1_655 H7 C2 3.0301 no . 1_655 H7 C7 3.0165 no . 3_655 H7 C8 3.3990 no . 3_655 H7 H2 2.6614 no . 1_655 H7 H7 2.2882 no . 3_655 H7 H8 3.0369 no . 3_655 H8 Br1 3.1998 no . 1_655 H8 H7 3.0369 no . 3_655 H11A Se1 3.2468 no . 3_555 H11A C14 3.1317 no . 3_555 H11A C16 2.9523 no . 5_445 H11A C17 3.0780 no . 5_445 H11A H14 2.3215 no . 3_555 H11A H16 2.7898 no . 5_445 H11A H17 3.0087 no . 5_445 H11B F1 3.5380 no . 5_445 H11B F2 3.0436 no . 6_645 H11B C17 3.4341 no . 5_445 H11B H16 3.5413 no . 5_445 H11B H17 2.9080 no . 5_445 H12A F1 3.3847 no . 5_445 H12A F2 2.8854 no . 5_445 H12A F2 3.0254 no . 6_645 H12A C15 3.5344 no . 3_655 H12A B1 3.2376 no . 5_445 H12A H2 3.4307 no . 1_655 H12A H3 3.2569 no . 1_655 H12A H15 2.9781 no . 3_655 H12B Br1 3.3609 no . 3_555 H12B Se1 3.2960 no . 3_555 H12B C15 3.0848 no . 3_655 H12B C16 3.4838 no . 3_655 H12B H15 2.8392 no . 3_655 H12B H16 3.5337 no . 3_655 H12B H16 3.2388 no . 5_445 H14 F2 2.9368 no . 7_655 H14 C3 3.0901 no . 3_555 H14 C4 3.1385 no . 3_555 H14 C11 3.0822 no . 3_555 H14 H3 2.7968 no . 3_555 H14 H11A 2.3215 no . 3_555 H15 F1 2.5054 no . 7_655 H15 F2 2.5749 no . 7_655 H15 C12 3.3399 no . 3_655 H15 B1 3.0833 no . 7_655 H15 H12A 2.9781 no . 3_655 H15 H12B 2.8392 no . 3_655 H15 H16 2.7575 no . 7_655 H16 F1 2.9321 no . . H16 C11 3.4448 no . 5_555 H16 C15 3.2263 no . 7_655 H16 C16 2.9919 no . 7_655 H16 H11A 2.7898 no . 5_555 H16 H11B 3.5413 no . 5_555 H16 H12B 3.5337 no . 3_655 H16 H12B 3.2388 no . 5_555 H16 H15 2.7575 no . 7_655 H16 H16 2.2688 no . 7_655 H17 F1 2.7028 no . . H17 C11 3.4048 no . 5_555 H17 C17 2.9627 no . 2_655 H17 C18 2.9239 no . 2_655 H17 H11A 3.0087 no . 5_555 H17 H11B 2.9080 no . 5_555 H17 H17 2.4001 no . 2_655 H17 H18 2.3241 no . 2_655 H18 F1 2.8973 no . 2_655 H18 F2 3.5541 no . 1_455 H18 C17 2.9928 no . 2_655 H18 C18 3.4650 no . 2_655 H18 B1 3.5667 no . 1_455 H18 H17 2.3241 no . 2_655 H18 H18 3.2474 no . 2_655 #============================================================================== #============================================================================== # Additional structures and associated data_? identifiers # should be added at this point if there is more than one # structure analysis in the CIF. #============================================================================== # End of CIF #============================================================================== # Attachment '- 3.cif' #============================================================================== data_ferg194-1 _database_code_depnum_ccdc_archive 'CCDC 889482' #TrackingRef '- 3.cif' #============================================================================== # CHEMICAL DATA _chemical_formula_sum 'C18 H13 Ag0.50 B0.50 Br F2 Te' _chemical_formula_moiety 'C18 H13 Ag0.50 B0.50 Br F2 Te' _chemical_formula_weight 534.14 _chemical_melting_point ? #============================================================================== # CRYSTAL DATA _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 1 2/c 1' _symmetry_space_group_name_Hall '-C 2yc' _symmetry_Int_Tables_number 15 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +X,+Y,+Z 2 -X,+Y,1/2-Z 3 -X,-Y,-Z 4 +X,-Y,1/2+Z 5 1/2+X,1/2+Y,+Z 6 1/2-X,1/2+Y,1/2-Z 7 1/2-X,1/2-Y,-Z 8 1/2+X,1/2-Y,1/2+Z #------------------------------------------------------------------------------ _cell_length_a 7.970(3) _cell_length_b 24.835(7) _cell_length_c 16.601(5) _cell_angle_alpha 90.0000 _cell_angle_beta 92.622(7) _cell_angle_gamma 90.0000 _cell_volume 3282.6(16) _cell_formula_units_Z 8 _cell_measurement_reflns_used 6636 _cell_measurement_theta_min 2.05 _cell_measurement_theta_max 29.13 _cell_measurement_temperature 125 #------------------------------------------------------------------------------ _exptl_crystal_description platelet _exptl_crystal_colour colorless _exptl_crystal_size_max 0.120 _exptl_crystal_size_mid 0.120 _exptl_crystal_size_min 0.030 _exptl_crystal_density_diffrn 2.161 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 2016.00 _exptl_absorpt_coefficient_mu 4.846 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details 'REQAB (Rigaku, 1998)' _exptl_absorpt_correction_T_min 0.540 _exptl_absorpt_correction_T_max 0.865 #============================================================================== # EXPERIMENTAL DATA _diffrn_ambient_temperature 125 _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.71075 _diffrn_measurement_device_type 'Rigaku Saturn724' _diffrn_measurement_method \w _diffrn_detector_area_resol_mean 28.944 _diffrn_reflns_number 14153 _diffrn_reflns_av_R_equivalents 0.0682 _diffrn_reflns_theta_max 28.97 _diffrn_reflns_theta_full 25.00 _diffrn_measured_fraction_theta_max 0.888 _diffrn_measured_fraction_theta_full 0.997 _diffrn_reflns_limit_h_min -8 _diffrn_reflns_limit_h_max 10 _diffrn_reflns_limit_k_min -31 _diffrn_reflns_limit_k_max 32 _diffrn_reflns_limit_l_min -21 _diffrn_reflns_limit_l_max 21 _diffrn_standards_number 0 _diffrn_standards_interval_count . _diffrn_standards_decay_% ? #============================================================================== # REFINEMENT DATA _refine_special_details ; Refinement was performed using all reflections. The weighted R-factor (wR) and goodness of fit (S) are based on F^2^. R-factor (gt) are based on F. The threshold expression of F^2^ > 2.0 sigma(F^2^) is used only for calculating R-factor (gt). ; _reflns_number_total 3865 _reflns_number_gt 3093 _reflns_threshold_expression F^2^>2.0\s(F^2^) _refine_ls_structure_factor_coef Fsqd _refine_ls_R_factor_gt 0.0476 _refine_ls_wR_factor_ref 0.1845 _refine_ls_number_restraints 0 _refine_ls_hydrogen_treatment constr _refine_ls_number_reflns 3865 _refine_ls_number_parameters 218 _refine_ls_goodness_of_fit_ref 1.146 _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'w = 1/[\s^2^(Fo^2^)+(0.0901P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _refine_ls_shift/su_max 0.000 _refine_diff_density_max 2.010 _refine_diff_density_min -1.980 _refine_ls_extinction_method none _refine_ls_extinction_coef ? 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 for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; H H 0.0000 0.0000 ; International Tables for Crystallography (1992, Vol. C, Table 6.1.1.4) ; Br Br -0.2901 2.4595 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; Te Te -0.5308 1.6751 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; F F 0.0171 0.0103 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; Ag Ag -0.8971 1.1015 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; B B 0.0013 0.0007 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; #============================================================================== # ATOMIC COORDINATES AND THERMAL PARAMETERS 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 Te1 Te 0.02636(6) 0.14003(2) 0.09194(3) 0.0270(2) Uani 1.0 8 d . . . Ag1 Ag 0.0000 0.15151(4) 0.2500 0.0329(3) Uani 1.0 4 d . . . Br1 Br -0.31921(9) 0.08136(4) 0.14308(5) 0.0365(3) Uani 1.0 8 d . . . F1 F 1.041(2) 0.3293(6) 0.2231(9) 0.083(7) Uani 0.5000 8 d . . . F2 F 0.9019(7) 0.2546(2) 0.1981(3) 0.0469(13) Uani 1.0 8 d . . . F3 F 1.1493(18) 0.2980(7) 0.1933(8) 0.069(4) Uani 0.5000 8 d . . . C1 C -0.1924(10) 0.0155(4) 0.1448(5) 0.0305(17) Uani 1.0 8 d . . . C2 C -0.2731(10) -0.0292(4) 0.1692(5) 0.0336(18) Uani 1.0 8 d . . . C3 C -0.1990(11) -0.0808(4) 0.1694(5) 0.0357(19) Uani 1.0 8 d . . . C4 C -0.0398(10) -0.0852(4) 0.1452(5) 0.0305(18) Uani 1.0 8 d . . . C5 C 0.0469(9) -0.0378(3) 0.1208(4) 0.0255(16) Uani 1.0 8 d . . . C6 C 0.2110(10) -0.0508(4) 0.0972(4) 0.0283(16) Uani 1.0 8 d . . . C7 C 0.3087(10) -0.0103(4) 0.0689(5) 0.0309(17) Uani 1.0 8 d . . . C8 C 0.2458(10) 0.0422(4) 0.0679(5) 0.0293(17) Uani 1.0 8 d . . . C9 C 0.0889(9) 0.0557(3) 0.0930(4) 0.0251(15) Uani 1.0 8 d . . . C10 C -0.0225(9) 0.0146(3) 0.1188(4) 0.0249(15) Uani 1.0 8 d . . . C11 C 0.0757(11) -0.1337(4) 0.1404(5) 0.0320(18) Uani 1.0 8 d . . . C12 C 0.2409(10) -0.1113(4) 0.1077(5) 0.0357(19) Uani 1.0 8 d . . . C13 C 0.2739(9) 0.1716(3) 0.0787(5) 0.0244(15) Uani 1.0 8 d . . . C14 C 0.3272(11) 0.1817(4) 0.0022(5) 0.0329(18) Uani 1.0 8 d . . . C15 C 0.4795(10) 0.2073(4) -0.0059(5) 0.0304(17) Uani 1.0 8 d . . . C16 C 0.5749(10) 0.2231(4) 0.0619(5) 0.0326(18) Uani 1.0 8 d . . . C17 C 0.5183(11) 0.2144(4) 0.1381(5) 0.036(2) Uani 1.0 8 d . . . C18 C 0.3679(10) 0.1876(4) 0.1462(5) 0.0313(18) Uani 1.0 8 d . . . B1 B 1.0000 0.2848(7) 0.2500 0.053(5) Uani 1.0 4 d . . . H2 H -0.3842 -0.0257 0.1870 0.0403 Uiso 1.0 8 calc R . . H3 H -0.2591 -0.1116 0.1861 0.0429 Uiso 1.0 8 calc R . . H7 H 0.4173 -0.0177 0.0504 0.0371 Uiso 1.0 8 calc R . . H8 H 0.3151 0.0701 0.0489 0.0351 Uiso 1.0 8 calc R . . H11A H 0.0260 -0.1613 0.1035 0.0384 Uiso 1.0 8 calc R . . H11B H 0.0965 -0.1500 0.1944 0.0384 Uiso 1.0 8 calc R . . H12A H 0.3368 -0.1181 0.1464 0.0428 Uiso 1.0 8 calc R . . H12B H 0.2647 -0.1282 0.0554 0.0428 Uiso 1.0 8 calc R . . H14 H 0.2603 0.1713 -0.0440 0.0395 Uiso 1.0 8 calc R . . H15 H 0.5188 0.2141 -0.0581 0.0365 Uiso 1.0 8 calc R . . H16 H 0.6804 0.2401 0.0558 0.0391 Uiso 1.0 8 calc R . . H17 H 0.5817 0.2267 0.1844 0.0437 Uiso 1.0 8 calc R . . H18 H 0.3293 0.1802 0.1984 0.0376 Uiso 1.0 8 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_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 Te1 0.0256(4) 0.0276(4) 0.0278(3) -0.00007(19) 0.0012(2) 0.00034(18) Ag1 0.0360(5) 0.0340(6) 0.0296(5) 0.0000 0.0106(4) 0.0000 Br1 0.0235(5) 0.0365(6) 0.0498(5) 0.0016(4) 0.0047(4) -0.0027(4) F1 0.102(17) 0.051(8) 0.092(15) -0.056(10) -0.054(12) 0.048(8) F2 0.053(4) 0.039(3) 0.048(3) -0.006(3) -0.007(3) -0.008(3) F3 0.071(10) 0.088(12) 0.046(7) -0.047(8) -0.001(7) 0.013(7) C1 0.025(4) 0.038(5) 0.029(4) 0.003(4) 0.001(3) -0.002(4) C2 0.028(4) 0.042(5) 0.030(4) -0.001(4) 0.001(3) -0.004(4) C3 0.035(5) 0.040(5) 0.033(4) -0.006(4) 0.002(4) 0.006(4) C4 0.033(5) 0.032(5) 0.025(4) -0.006(4) -0.008(3) -0.005(3) C5 0.026(4) 0.032(5) 0.018(3) -0.000(3) -0.001(3) -0.003(3) C6 0.031(4) 0.031(5) 0.023(4) 0.002(4) 0.001(3) -0.002(3) C7 0.028(4) 0.034(5) 0.031(4) 0.000(4) 0.003(3) -0.010(4) C8 0.029(4) 0.032(5) 0.027(4) -0.004(4) 0.010(3) -0.000(4) C9 0.028(4) 0.023(4) 0.024(4) -0.004(3) -0.002(3) -0.001(3) C10 0.022(4) 0.029(4) 0.024(4) -0.003(3) 0.001(3) -0.002(3) C11 0.041(5) 0.026(5) 0.028(4) -0.003(4) -0.004(4) -0.003(3) C12 0.034(5) 0.032(5) 0.040(4) 0.006(4) -0.012(4) -0.003(4) C13 0.023(4) 0.022(4) 0.029(4) 0.000(3) 0.004(3) 0.002(3) C14 0.047(5) 0.031(5) 0.021(4) -0.001(4) 0.005(4) -0.004(3) C15 0.034(4) 0.031(5) 0.027(4) 0.006(4) 0.012(3) 0.005(4) C16 0.030(4) 0.029(5) 0.039(4) -0.005(4) 0.009(4) 0.001(4) C17 0.039(5) 0.044(6) 0.027(4) -0.011(4) 0.001(4) 0.004(4) C18 0.036(5) 0.036(5) 0.022(4) -0.012(4) -0.000(3) -0.001(4) B1 0.084(13) 0.036(9) 0.037(8) 0.0000 -0.014(8) 0.0000 #============================================================================== _computing_data_collection 'CrystalClear-SM Expert 2.0 r6 (Rigaku, 2010)' _computing_cell_refinement 'CrystalClear-SM Expert 2.0 r6' _computing_data_reduction 'CrystalClear-SM Expert 2.0 r6' _computing_structure_solution 'SHELXS97 (Sheldrick, 2008)' _computing_structure_refinement 'SHELXL97 (Sheldrick, 2008)' _computing_publication_material 'CrystalStructure 4.0 (Rigaku, 2010)' _computing_molecular_graphics 'CrystalStructure 4.0' #============================================================================== # MOLECULAR GEOMETRY _geom_special_details ; ENTER SPECIAL DETAILS OF THE MOLECULAR GEOMETRY ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_publ_flag _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 Te1 Ag1 2.6572(9) yes . . Te1 C9 2.153(8) yes . . Te1 C13 2.144(7) yes . . Br1 C1 1.921(9) yes . . F1 F1 1.13(3) yes . 2_755 F1 F3 1.28(3) yes . . F1 B1 1.24(2) yes . . F2 B1 1.362(11) yes . . F3 B1 1.585(15) yes . . C1 C2 1.355(12) yes . . C1 C10 1.440(11) yes . . C2 C3 1.412(13) yes . . C3 C4 1.353(12) yes . . C4 C5 1.432(11) yes . . C4 C11 1.520(12) yes . . C5 C6 1.419(11) yes . . C5 C10 1.416(11) yes . . C6 C7 1.370(11) yes . . C6 C12 1.527(12) yes . . C7 C8 1.395(12) yes . . C8 C9 1.378(11) yes . . C9 C10 1.430(11) yes . . C11 C12 1.551(12) yes . . C13 C14 1.380(11) yes . . C13 C18 1.378(10) yes . . C14 C15 1.383(12) yes . . C15 C16 1.386(11) yes . . C16 C17 1.380(11) yes . . C17 C18 1.384(12) yes . . C2 H2 0.950 no . . C3 H3 0.950 no . . C7 H7 0.950 no . . C8 H8 0.950 no . . C11 H11A 0.990 no . . C11 H11B 0.990 no . . C12 H12A 0.990 no . . C12 H12B 0.990 no . . C14 H14 0.950 no . . C15 H15 0.950 no . . C16 H16 0.950 no . . C17 H17 0.950 no . . C18 H18 0.950 no . . loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_publ_flag _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_2 _geom_angle_site_symmetry_3 Ag1 Te1 C9 97.20(18) yes . . . Ag1 Te1 C13 100.19(19) yes . . . C9 Te1 C13 98.2(3) yes . . . Te1 Ag1 Te1 167.68(5) yes . . 2_555 F1 F1 F3 137.0(16) yes 2_755 . . F1 F1 B1 62.8(11) yes 2_755 . . F3 F1 B1 78.0(12) yes . . . F1 F3 B1 50.0(11) yes . . . Br1 C1 C2 116.4(6) yes . . . Br1 C1 C10 120.7(6) yes . . . C2 C1 C10 122.9(8) yes . . . C1 C2 C3 122.8(8) yes . . . C2 C3 C4 118.0(8) yes . . . C3 C4 C5 119.3(8) yes . . . C3 C4 C11 131.1(8) yes . . . C5 C4 C11 109.6(7) yes . . . C4 C5 C6 110.7(7) yes . . . C4 C5 C10 124.7(7) yes . . . C6 C5 C10 124.6(7) yes . . . C5 C6 C7 118.2(8) yes . . . C5 C6 C12 109.5(7) yes . . . C7 C6 C12 132.3(8) yes . . . C6 C7 C8 118.8(8) yes . . . C7 C8 C9 123.7(8) yes . . . Te1 C9 C8 116.6(6) yes . . . Te1 C9 C10 123.3(6) yes . . . C8 C9 C10 120.1(7) yes . . . C1 C10 C5 112.3(7) yes . . . C1 C10 C9 133.2(7) yes . . . C5 C10 C9 114.5(7) yes . . . C4 C11 C12 105.0(7) yes . . . C6 C12 C11 105.2(7) yes . . . Te1 C13 C14 119.0(6) yes . . . Te1 C13 C18 119.4(6) yes . . . C14 C13 C18 121.2(7) yes . . . C13 C14 C15 118.8(7) yes . . . C14 C15 C16 120.2(7) yes . . . C15 C16 C17 120.7(8) yes . . . C16 C17 C18 119.0(7) yes . . . C13 C18 C17 120.1(7) yes . . . F1 B1 F1 54.3(13) yes . . 2_755 F1 B1 F2 114.6(8) yes . . . F1 B1 F2 124.3(9) yes . . 2_755 F1 B1 F3 52.0(10) yes . . . F1 B1 F3 104.4(14) yes . . 2_755 F1 B1 F2 124.3(9) yes 2_755 . . F1 B1 F2 114.6(8) yes 2_755 . 2_755 F1 B1 F3 104.4(14) yes 2_755 . . F1 B1 F3 52.0(10) yes 2_755 . 2_755 F2 B1 F2 113.2(13) yes . . 2_755 F2 B1 F3 99.4(6) yes . . . F2 B1 F3 93.7(6) yes . . 2_755 F2 B1 F3 93.7(6) yes 2_755 . . F2 B1 F3 99.4(6) yes 2_755 . 2_755 F3 B1 F3 156.1(16) yes . . 2_755 C1 C2 H2 118.629 no . . . C3 C2 H2 118.614 no . . . C2 C3 H3 120.986 no . . . C4 C3 H3 120.993 no . . . C6 C7 H7 120.613 no . . . C8 C7 H7 120.613 no . . . C7 C8 H8 118.157 no . . . C9 C8 H8 118.179 no . . . C4 C11 H11A 110.741 no . . . C4 C11 H11B 110.740 no . . . C12 C11 H11A 110.743 no . . . C12 C11 H11B 110.739 no . . . H11A C11 H11B 108.827 no . . . C6 C12 H12A 110.702 no . . . C6 C12 H12B 110.699 no . . . C11 C12 H12A 110.716 no . . . C11 C12 H12B 110.708 no . . . H12A C12 H12B 108.804 no . . . C13 C14 H14 120.589 no . . . C15 C14 H14 120.591 no . . . C14 C15 H15 119.913 no . . . C16 C15 H15 119.910 no . . . C15 C16 H16 119.646 no . . . C17 C16 H16 119.654 no . . . C16 C17 H17 120.502 no . . . C18 C17 H17 120.499 no . . . C13 C18 H18 119.951 no . . . C17 C18 H18 119.958 no . . . 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_publ_flag _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 Ag1 Te1 C9 C8 -115.5(4) no . . . . Ag1 Te1 C9 C10 63.8(5) no . . . . Ag1 Te1 C13 C14 -168.8(5) no . . . . Ag1 Te1 C13 C18 3.1(5) no . . . . C9 Te1 C13 C14 92.3(5) no . . . . C9 Te1 C13 C18 -95.8(5) no . . . . C13 Te1 C9 C8 -14.1(5) no . . . . C13 Te1 C9 C10 165.2(5) no . . . . F1 F1 F3 B1 24(2) no 2_755 . . . F3 F1 F1 F3 -53(4) no . . 2_755 2_755 F3 F1 F1 B1 -27(3) no . . 2_755 . F1 F1 B1 F1 0.0(9) no 2_755 . . 2_755 F1 F1 B1 F2 115.8(11) no 2_755 . . . F1 F1 B1 F2 -97.5(13) no 2_755 . . 2_755 F1 F1 B1 F3 -161.8(14) no 2_755 . . . F1 F1 B1 F3 14.7(12) no 2_755 . . 2_755 B1 F1 F1 F3 -26.7(19) no . . 2_755 2_755 B1 F1 F1 B1 0.0 no . . 2_755 . F3 F1 B1 F1 161.8(12) no . . . 2_755 F3 F1 B1 F2 -82.5(11) no . . . . F3 F1 B1 F2 64.3(12) no . . . 2_755 F3 F1 B1 F3 0.0(6) no . . . . F3 F1 B1 F3 176.5(7) no . . . 2_755 B1 F1 F3 B1 0.00(12) no . . . . F1 F3 B1 F1 0.0(9) no . . . . F1 F3 B1 F1 -15.2(10) no . . . 2_755 F1 F3 B1 F2 114.0(12) no . . . . F1 F3 B1 F2 -131.8(12) no . . . 2_755 F1 F3 B1 F3 -8.4(17) no . . . 2_755 Br1 C1 C2 C3 176.5(5) no . . . . Br1 C1 C10 C5 -177.2(4) no . . . . Br1 C1 C10 C9 3.9(11) no . . . . C2 C1 C10 C5 0.9(10) no . . . . C2 C1 C10 C9 -178.0(7) no . . . . C10 C1 C2 C3 -1.7(11) no . . . . C1 C2 C3 C4 1.0(11) no . . . . C2 C3 C4 C5 0.3(10) no . . . . C2 C3 C4 C11 178.2(6) no . . . . C3 C4 C5 C6 -179.7(6) no . . . . C3 C4 C5 C10 -0.9(11) no . . . . C3 C4 C11 C12 -180.0(7) no . . . . C5 C4 C11 C12 -1.9(8) no . . . . C11 C4 C5 C6 2.0(8) no . . . . C11 C4 C5 C10 -179.3(6) no . . . . C4 C5 C6 C7 177.4(6) no . . . . C4 C5 C6 C12 -1.2(8) no . . . . C4 C5 C10 C1 0.3(9) no . . . . C4 C5 C10 C9 179.5(6) no . . . . C6 C5 C10 C1 178.9(6) no . . . . C6 C5 C10 C9 -1.9(10) no . . . . C10 C5 C6 C7 -1.4(10) no . . . . C10 C5 C6 C12 -180.0(6) no . . . . C5 C6 C7 C8 2.8(10) no . . . . C5 C6 C12 C11 0.0(8) no . . . . C7 C6 C12 C11 -178.3(7) no . . . . C12 C6 C7 C8 -179.0(7) no . . . . C6 C7 C8 C9 -0.8(11) no . . . . C7 C8 C9 Te1 176.6(6) no . . . . C7 C8 C9 C10 -2.7(11) no . . . . Te1 C9 C10 C1 3.6(10) no . . . . Te1 C9 C10 C5 -175.4(4) no . . . . C8 C9 C10 C1 -177.2(6) no . . . . C8 C9 C10 C5 3.9(9) no . . . . C4 C11 C12 C6 1.1(7) no . . . . Te1 C13 C14 C15 173.2(5) no . . . . Te1 C13 C18 C17 -171.6(5) no . . . . C14 C13 C18 C17 0.2(12) no . . . . C18 C13 C14 C15 1.5(12) no . . . . C13 C14 C15 C16 -1.0(12) no . . . . C14 C15 C16 C17 -1.1(12) no . . . . C15 C16 C17 C18 2.7(12) no . . . . C16 C17 C18 C13 -2.2(12) no . . . . loop_ _geom_contact_atom_site_label_1 _geom_contact_atom_site_label_2 _geom_contact_distance _geom_contact_publ_flag _geom_contact_site_symmetry_1 _geom_contact_site_symmetry_2 Te1 Br1 3.2625(12) no . . Ag1 Br1 3.4993(12) no . . Ag1 Br1 3.4993(12) no . 2_555 Ag1 C18 3.582(8) no . . Ag1 C18 3.582(8) no . 2_555 Br1 C9 3.453(8) no . . C1 C4 2.782(12) no . . C2 C5 2.718(11) no . . C3 C4 3.546(11) no . 2_555 C3 C10 2.901(12) no . . C3 C11 3.517(11) no . 2_555 C4 C4 3.509(10) no . 2_555 C5 C8 2.713(11) no . . C6 C9 2.819(11) no . . C7 C10 2.870(11) no . . C8 C13 3.226(11) no . . C13 C16 2.744(11) no . . C14 C17 2.786(11) no . . C15 C18 2.759(11) no . . Te1 F2 3.514(6) no . 1_455 Ag1 F2 2.802(6) no . 1_455 Ag1 F2 2.802(6) no . 2_655 Ag1 B1 3.310(18) no . 1_455 Br1 C17 3.549(9) no . 1_455 F1 C3 3.198(18) no . 5_655 F1 C12 3.341(17) no . 5_555 F1 C12 3.556(17) no . 6_655 F2 Te1 3.514(6) no . 1_655 F2 Ag1 2.802(6) no . 1_655 F2 C15 3.499(10) no . 7_655 F2 C16 3.461(9) no . . F2 C17 3.325(10) no . . F3 C3 3.274(19) no . 5_655 F3 C14 3.298(14) no . 7_655 F3 C15 3.233(15) no . 7_655 F3 C18 3.360(19) no . 1_655 C3 F1 3.198(18) no . 5_345 C3 F3 3.274(19) no . 5_345 C12 F1 3.341(17) no . 5_445 C12 F1 3.556(17) no . 6_645 C14 F3 3.298(14) no . 7_655 C15 F2 3.499(10) no . 7_655 C15 F3 3.233(15) no . 7_655 C16 F2 3.461(9) no . . C17 Br1 3.549(9) no . 1_655 C17 F2 3.325(10) no . . C18 F3 3.360(19) no . 1_455 B1 Ag1 3.310(18) no . 1_655 Te1 H8 2.9956 no . . Te1 H14 3.0916 no . . Te1 H18 3.0913 no . . Ag1 H18 2.8874 no . . Ag1 H18 2.8874 no . 2_555 Br1 H2 2.8106 no . . C1 H3 3.2800 no . . C3 H11A 2.9298 no . . C3 H11B 2.9294 no . . C3 H11B 2.9261 no . 2_555 C3 H12A 3.4237 no . 2_555 C4 H2 3.2215 no . . C4 H11B 3.1628 no . 2_555 C4 H12A 3.1097 no . . C4 H12B 3.0951 no . . C5 H3 3.2749 no . . C5 H7 3.2631 no . . C5 H11A 3.0831 no . . C5 H11B 3.0601 no . . C5 H12A 3.0658 no . . C5 H12B 3.0659 no . . C6 H8 3.2276 no . . C6 H11A 3.1180 no . . C6 H11B 3.1034 no . . C7 H12A 2.9737 no . . C7 H12B 2.9573 no . . C9 H7 3.2927 no . . C10 H2 3.3003 no . . C10 H8 3.2823 no . . C11 H3 2.8607 no . . C11 H3 3.2169 no . 2_555 C11 H11B 3.1492 no . 2_555 C12 H3 3.4202 no . 2_555 C12 H7 2.8987 no . . C13 H8 2.5919 no . . C13 H15 3.2384 no . . C13 H17 3.2528 no . . C14 H8 2.8801 no . . C14 H16 3.2543 no . . C14 H18 3.2557 no . . C15 H17 3.2624 no . . C16 H14 3.2605 no . . C16 H18 3.2416 no . . C17 H15 3.2583 no . . C18 H8 3.3523 no . . C18 H14 3.2594 no . . C18 H16 3.2404 no . . H2 H3 2.3560 no . . H3 H11A 2.9750 no . . H3 H11B 2.9881 no . . H3 H11B 2.5083 no . 2_555 H3 H12A 2.8817 no . 2_555 H7 H8 2.3275 no . . H7 H12A 3.0428 no . . H7 H12B 3.0050 no . . H8 H14 2.9692 no . . H11A H11B 3.5488 no . 2_555 H11A H12A 2.7630 no . . H11A H12B 2.2517 no . . H11B H11B 2.4579 no . 2_555 H11B H12A 2.2517 no . . H11B H12B 2.7731 no . . H14 H15 2.3398 no . . H15 H16 2.3296 no . . H16 H17 2.3328 no . . H17 H18 2.3407 no . . Te1 H11A 3.2946 no . 3_555 Te1 H12B 3.3067 no . 3_555 Br1 H7 3.5403 no . 1_455 Br1 H8 3.2560 no . 1_455 Br1 H12B 3.5404 no . 3_555 F1 H3 2.2699 no . 5_655 F1 H3 3.1298 no . 6_555 F1 H11B 3.5919 no . 5_555 F1 H11B 3.1801 no . 6_655 F1 H12A 2.4081 no . 5_555 F1 H12A 2.6756 no . 6_655 F1 H14 3.4304 no . 7_655 F1 H15 2.9610 no . 7_655 F2 H11B 3.3948 no . 5_555 F2 H12A 3.3110 no . 5_555 F2 H15 2.5566 no . 7_655 F2 H16 2.9067 no . . F2 H17 2.6440 no . . F2 H18 3.1714 no . 2_655 F3 H3 2.3654 no . 5_655 F3 H11A 3.5590 no . 5_655 F3 H11B 2.9844 no . 6_655 F3 H12A 3.3134 no . 5_555 F3 H12A 3.3794 no . 6_655 F3 H14 2.7210 no . 7_655 F3 H15 2.5773 no . 7_655 F3 H17 3.3848 no . 2_755 F3 H18 3.2578 no . 1_655 C1 H7 3.5164 no . 1_455 C2 H7 3.1010 no . 1_455 C3 H14 3.0856 no . 3_555 C4 H14 3.1949 no . 3_555 C6 H2 3.5467 no . 1_655 C7 H2 3.0881 no . 1_655 C7 H7 3.0933 no . 3_655 C8 H7 3.4519 no . 3_655 C11 H14 3.1957 no . 3_555 C11 H16 3.5502 no . 5_445 C11 H17 3.5431 no . 5_445 C12 H15 3.3177 no . 3_655 C14 H3 3.5971 no . 3_555 C14 H11A 3.2871 no . 3_555 C15 H12A 3.5777 no . 3_655 C15 H12B 2.9738 no . 3_655 C15 H16 3.1539 no . 7_655 C16 H11A 2.9832 no . 5_555 C16 H12B 3.3477 no . 3_655 C16 H15 3.5975 no . 7_655 C16 H16 2.9667 no . 7_655 C17 H11A 3.1409 no . 5_555 C17 H11B 3.5415 no . 5_555 C17 H17 3.1024 no . 2_655 C17 H18 3.0436 no . 2_655 C18 H17 2.9851 no . 2_655 C18 H18 3.4566 no . 2_655 B1 H3 3.4083 no . 5_655 B1 H3 3.4083 no . 6_555 B1 H12A 3.2042 no . 5_555 B1 H12A 3.2042 no . 6_655 B1 H15 3.1820 no . 7_655 B1 H15 3.1820 no . 8_555 H2 C6 3.5467 no . 1_455 H2 C7 3.0881 no . 1_455 H2 H2 2.8526 no . 2_455 H2 H7 2.7122 no . 1_455 H2 H12A 3.2447 no . 1_455 H3 F1 2.2699 no . 5_345 H3 F1 3.1298 no . 6_545 H3 F3 2.3654 no . 5_345 H3 C14 3.5971 no . 3_555 H3 B1 3.4083 no . 5_345 H3 H12A 3.2617 no . 1_455 H3 H14 2.7846 no . 3_555 H7 Br1 3.5403 no . 1_655 H7 C1 3.5164 no . 1_655 H7 C2 3.1010 no . 1_655 H7 C7 3.0933 no . 3_655 H7 C8 3.4519 no . 3_655 H7 H2 2.7122 no . 1_655 H7 H7 2.3468 no . 3_655 H7 H8 3.0461 no . 3_655 H8 Br1 3.2560 no . 1_655 H8 H7 3.0461 no . 3_655 H11A Te1 3.2946 no . 3_555 H11A F3 3.5590 no . 5_345 H11A C14 3.2871 no . 3_555 H11A C16 2.9832 no . 5_445 H11A C17 3.1409 no . 5_445 H11A H14 2.4570 no . 3_555 H11A H16 2.8690 no . 5_445 H11A H17 3.1123 no . 5_445 H11B F1 3.5919 no . 5_445 H11B F1 3.1801 no . 6_645 H11B F2 3.3948 no . 5_445 H11B F3 2.9844 no . 6_645 H11B C17 3.5415 no . 5_445 H11B H17 3.0686 no . 5_445 H12A F1 2.4081 no . 5_445 H12A F1 2.6756 no . 6_645 H12A F2 3.3110 no . 5_445 H12A F3 3.3134 no . 5_445 H12A F3 3.3794 no . 6_645 H12A C15 3.5777 no . 3_655 H12A B1 3.2042 no . 5_445 H12A H2 3.2447 no . 1_655 H12A H3 3.2617 no . 1_655 H12A H15 3.0508 no . 3_655 H12B Te1 3.3067 no . 3_555 H12B Br1 3.5404 no . 3_555 H12B C15 2.9738 no . 3_655 H12B C16 3.3477 no . 3_655 H12B H15 2.7420 no . 3_655 H12B H16 3.3754 no . 3_655 H12B H16 3.3392 no . 5_445 H14 F1 3.4304 no . 7_655 H14 F3 2.7210 no . 7_655 H14 C3 3.0856 no . 3_555 H14 C4 3.1949 no . 3_555 H14 C11 3.1957 no . 3_555 H14 H3 2.7846 no . 3_555 H14 H11A 2.4570 no . 3_555 H15 F1 2.9610 no . 7_655 H15 F2 2.5566 no . 7_655 H15 F3 2.5773 no . 7_655 H15 C12 3.3177 no . 3_655 H15 C16 3.5975 no . 7_655 H15 B1 3.1820 no . 7_655 H15 H12A 3.0508 no . 3_655 H15 H12B 2.7420 no . 3_655 H15 H16 2.6527 no . 7_655 H16 F2 2.9067 no . . H16 C11 3.5502 no . 5_555 H16 C15 3.1539 no . 7_655 H16 C16 2.9667 no . 7_655 H16 H11A 2.8690 no . 5_555 H16 H12B 3.3754 no . 3_655 H16 H12B 3.3392 no . 5_555 H16 H15 2.6527 no . 7_655 H16 H16 2.2560 no . 7_655 H17 F2 2.6440 no . . H17 F3 3.3848 no . 2_755 H17 C11 3.5431 no . 5_555 H17 C17 3.1024 no . 2_655 H17 C18 2.9851 no . 2_655 H17 H11A 3.1123 no . 5_555 H17 H11B 3.0686 no . 5_555 H17 H17 2.5890 no . 2_655 H17 H18 2.3450 no . 2_655 H18 F2 3.1714 no . 2_655 H18 F3 3.2578 no . 1_455 H18 C17 3.0436 no . 2_655 H18 C18 3.4566 no . 2_655 H18 H17 2.3450 no . 2_655 H18 H18 3.1490 no . 2_655 #============================================================================== #============================================================================== # Additional structures and associated data_? identifiers # should be added at this point if there is more than one # structure analysis in the CIF. #============================================================================== # End of CIF #============================================================================== # Attachment '- 4.cif' #============================================================================== data_fk280 _database_code_depnum_ccdc_archive 'CCDC 889483' #TrackingRef '- 4.cif' #============================================================================== # CHEMICAL DATA _chemical_formula_sum 'C55 H39 Ag Br3 F3 O3 S4' _chemical_formula_moiety 'C55 H39 Ag Br3 F3 O3 S4' _chemical_formula_weight 1280.73 _chemical_melting_point ? #============================================================================== # CRYSTAL DATA _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' _symmetry_space_group_name_Hall '-P 1' _symmetry_Int_Tables_number 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +X,+Y,+Z 2 -X,-Y,-Z #------------------------------------------------------------------------------ _cell_length_a 12.309(8) _cell_length_b 12.716(7) _cell_length_c 18.580(10) _cell_angle_alpha 91.880(6) _cell_angle_beta 107.836(5) _cell_angle_gamma 116.347(6) _cell_volume 2432(3) _cell_formula_units_Z 2 _cell_measurement_reflns_used 6785 _cell_measurement_theta_min 1.82 _cell_measurement_theta_max 25.35 _cell_measurement_temperature 93 #------------------------------------------------------------------------------ _exptl_crystal_description platelet _exptl_crystal_colour colorless _exptl_crystal_size_max 0.200 _exptl_crystal_size_mid 0.100 _exptl_crystal_size_min 0.010 _exptl_crystal_density_diffrn 1.749 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1272.00 _exptl_absorpt_coefficient_mu 3.115 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details 'REQAB (Rigaku, 1998)' _exptl_absorpt_correction_T_min 0.769 _exptl_absorpt_correction_T_max 0.969 #============================================================================== # EXPERIMENTAL DATA _diffrn_ambient_temperature 93 _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.71075 _diffrn_measurement_device_type 'Rigaku Saturn70' _diffrn_measurement_method \w _diffrn_detector_area_resol_mean 29.257 _diffrn_reflns_number 24613 _diffrn_reflns_av_R_equivalents 0.0461 _diffrn_reflns_theta_max 25.39 _diffrn_reflns_theta_full 25.38 _diffrn_measured_fraction_theta_max 0.989 _diffrn_measured_fraction_theta_full 0.989 _diffrn_reflns_limit_h_min -14 _diffrn_reflns_limit_h_max 14 _diffrn_reflns_limit_k_min -15 _diffrn_reflns_limit_k_max 15 _diffrn_reflns_limit_l_min -22 _diffrn_reflns_limit_l_max 21 _diffrn_standards_number 0 _diffrn_standards_interval_count . _diffrn_standards_decay_% ? #============================================================================== # REFINEMENT DATA _refine_special_details ; Refinement was performed using all reflections. The weighted R-factor (wR) and goodness of fit (S) are based on F^2^. R-factor (gt) are based on F. The threshold expression of F^2^ > 2.0 sigma(F^2^) is used only for calculating R-factor (gt). ; _reflns_number_total 8849 _reflns_number_gt 7596 _reflns_threshold_expression F^2^>2.0\s(F^2^) _refine_ls_structure_factor_coef Fsqd _refine_ls_R_factor_gt 0.0913 _refine_ls_wR_factor_ref 0.2556 _refine_ls_number_restraints 477 _refine_ls_hydrogen_treatment constr _refine_ls_number_reflns 8849 _refine_ls_number_parameters 649 _refine_ls_goodness_of_fit_ref 1.092 _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'w = 1/[\s^2^(Fo^2^)+(0.1418P)^2^+15.9674P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _refine_ls_shift/su_max 0.015 _refine_diff_density_max 5.100 _refine_diff_density_min -2.760 _refine_ls_extinction_method none _refine_ls_extinction_coef ? 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 for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; H H 0.0000 0.0000 ; International Tables for Crystallography (1992, Vol. C, Table 6.1.1.4) ; Ag Ag -0.8971 1.1015 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; Br Br -0.2901 2.4595 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; F F 0.0171 0.0103 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; O O 0.0106 0.0060 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; S S 0.1246 0.1234 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; #============================================================================== # ATOMIC COORDINATES AND THERMAL PARAMETERS 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 0.92960(6) 0.29088(6) 0.27004(4) 0.0395(3) Uani 1.0 2 d . . . Br1 Br 1.42248(9) 0.66749(8) 0.29383(6) 0.0441(3) Uani 1.0 2 d . . . Br2 Br 0.37497(10) 0.04344(9) 0.12792(6) 0.0531(3) Uani 1.0 2 d . . . Br3 Br 0.86704(8) 0.43074(8) 0.53327(5) 0.0396(3) Uani 1.0 2 d . . . S1 S 1.1259(2) 0.45518(19) 0.25433(12) 0.0357(5) Uani 1.0 2 d . . . S2 S 0.6898(2) 0.22155(19) 0.19099(13) 0.0377(5) Uani 1.0 2 d . . . S3 S 0.91158(19) 0.28817(18) 0.40537(12) 0.0336(5) Uani 1.0 2 d . . . S4 S 0.9177(4) 0.0010(4) 0.2090(3) 0.0820(10) Uani 1.0 2 d . . . F1 F 0.7254(11) -0.1271(10) 0.2498(6) 0.049(3) Uani 0.5000 2 d . . . F2 F 0.7630(13) -0.2281(12) 0.1713(8) 0.065(4) Uani 0.5000 2 d . . . F3 F 0.6882(17) -0.1058(15) 0.1282(9) 0.089(5) Uani 0.5000 2 d . . . F4 F 0.6921(15) -0.2020(14) 0.1298(9) 0.079(4) Uani 0.5000 2 d . . . F5 F 0.664(2) -0.0981(19) 0.2037(12) 0.114(6) Uani 0.5000 2 d . . . F6 F 0.803(4) -0.155(4) 0.2495(16) 0.210(13) Uani 0.5000 2 d . . . O1 O 0.9234(8) 0.1031(7) 0.2406(5) 0.0612(19) Uani 1.0 2 d . . . O2 O 0.9589(9) -0.0088(8) 0.1504(5) 0.074(3) Uani 1.0 2 d . . . O3 O 1.0039(17) -0.0321(14) 0.2791(9) 0.155(6) Uani 1.0 2 d . . . C1 C 1.4072(9) 0.5490(8) 0.2197(5) 0.0392(19) Uani 1.0 2 d . . . C2 C 1.5217(10) 0.5764(9) 0.2084(6) 0.044(2) Uani 1.0 2 d . . . C3 C 1.5248(10) 0.5052(9) 0.1496(6) 0.044(2) Uani 1.0 2 d . . . C4 C 1.4140(9) 0.4076(8) 0.1048(6) 0.041(2) Uani 1.0 2 d . . . C5 C 1.2984(9) 0.3774(8) 0.1189(5) 0.0369(18) Uani 1.0 2 d . . . C6 C 1.1926(9) 0.2732(9) 0.0672(6) 0.043(2) Uani 1.0 2 d . . . C7 C 1.0722(10) 0.2308(9) 0.0725(6) 0.046(2) Uani 1.0 2 d . . . C8 C 1.0591(9) 0.2931(8) 0.1301(6) 0.042(2) Uani 1.0 2 d . . . C9 C 1.1616(9) 0.3959(8) 0.1820(5) 0.0370(18) Uani 1.0 2 d . . . C10 C 1.2876(8) 0.4453(8) 0.1773(5) 0.0355(18) Uani 1.0 2 d . . . C11 C 1.3861(10) 0.3187(10) 0.0377(6) 0.051(3) Uani 1.0 2 d . . . C12 C 1.2391(10) 0.2287(10) 0.0131(6) 0.051(3) Uani 1.0 2 d . . . C13 C 1.0856(9) 0.5644(8) 0.2143(5) 0.0375(19) Uani 1.0 2 d . . . C14 C 1.0862(10) 0.5894(10) 0.1424(6) 0.052(3) Uani 1.0 2 d . . . C15 C 1.0606(11) 0.6791(10) 0.1161(7) 0.057(3) Uani 1.0 2 d . . . C16 C 1.0289(11) 0.7408(11) 0.1612(7) 0.057(3) Uani 1.0 2 d . . . C17 C 1.0238(10) 0.7161(9) 0.2301(6) 0.050(3) Uani 1.0 2 d . . . C18 C 1.0541(9) 0.6276(9) 0.2591(6) 0.044(2) Uani 1.0 2 d . . . C21 C 0.3982(9) 0.1575(9) 0.2082(6) 0.044(2) Uani 1.0 2 d . . . C22 C 0.2887(10) 0.1329(9) 0.2245(6) 0.043(2) Uani 1.0 2 d . . . C23 C 0.2867(10) 0.2052(9) 0.2807(6) 0.046(2) Uani 1.0 2 d . . . C24 C 0.3998(10) 0.3056(9) 0.3227(6) 0.044(2) Uani 1.0 2 d . . . C25 C 0.5122(9) 0.3341(8) 0.3058(5) 0.040(2) Uani 1.0 2 d . . . C26 C 0.6180(9) 0.4434(9) 0.3531(6) 0.043(2) Uani 1.0 2 d . . . C27 C 0.7365(9) 0.4875(9) 0.3449(6) 0.041(2) Uani 1.0 2 d . . . C28 C 0.7480(9) 0.4160(8) 0.2897(5) 0.0387(19) Uani 1.0 2 d . . . C29 C 0.6472(8) 0.3069(8) 0.2448(5) 0.0358(18) Uani 1.0 2 d . . . C30 C 0.5200(8) 0.2629(8) 0.2502(5) 0.0349(18) Uani 1.0 2 d . . . C31 C 0.4304(10) 0.4039(9) 0.3869(6) 0.048(3) Uani 1.0 2 d . . . C32 C 0.5739(10) 0.4934(9) 0.4065(6) 0.049(3) Uani 1.0 2 d . . . C33 C 0.6819(9) 0.2739(8) 0.1013(5) 0.0401(19) Uani 1.0 2 d . . . C34 C 0.7324(9) 0.3960(9) 0.0982(6) 0.044(2) Uani 1.0 2 d . . . C35 C 0.7267(10) 0.4293(10) 0.0292(6) 0.052(3) Uani 1.0 2 d . . . C36 C 0.6743(11) 0.3450(11) -0.0374(7) 0.059(3) Uani 1.0 2 d . . . C37 C 0.6241(12) 0.2261(12) -0.0333(8) 0.065(3) Uani 1.0 2 d . . . C38 C 0.6285(10) 0.1887(9) 0.0369(6) 0.048(3) Uani 1.0 2 d . . . C41 C 0.7053(8) 0.2892(8) 0.4928(5) 0.0353(18) Uani 1.0 2 d . . . C42 C 0.6173(9) 0.2819(8) 0.5269(5) 0.0383(19) Uani 1.0 2 d . . . C43 C 0.4896(9) 0.1831(9) 0.5022(6) 0.042(2) Uani 1.0 2 d . . . C44 C 0.4522(9) 0.0962(8) 0.4426(5) 0.0368(18) Uani 1.0 2 d . . . C45 C 0.5416(9) 0.1009(8) 0.4090(5) 0.0373(18) Uani 1.0 2 d . . . C46 C 0.4886(9) 0.0005(8) 0.3495(5) 0.0393(19) Uani 1.0 2 d . . . C47 C 0.5639(9) -0.0109(8) 0.3129(5) 0.0385(19) Uani 1.0 2 d . . . C48 C 0.6944(9) 0.0777(8) 0.3353(5) 0.0362(18) Uani 1.0 2 d . . . C49 C 0.7492(8) 0.1808(7) 0.3920(5) 0.0328(17) Uani 1.0 2 d . . . C50 C 0.6719(8) 0.1955(7) 0.4327(5) 0.0305(16) Uani 1.0 2 d . . . C51 C 0.3248(9) -0.0176(8) 0.4022(6) 0.042(2) Uani 1.0 2 d . . . C52 C 0.3471(10) -0.0768(9) 0.3384(6) 0.047(3) Uani 1.0 2 d . . . C53 C 1.0037(9) 0.2244(8) 0.4611(5) 0.0374(19) Uani 1.0 2 d . . . C54 C 1.0924(11) 0.2101(10) 0.4368(7) 0.055(3) Uani 1.0 2 d . . . C55 C 1.1709(13) 0.1690(12) 0.4833(8) 0.069(3) Uani 1.0 2 d . . . C56 C 1.1597(13) 0.1402(11) 0.5510(8) 0.066(3) Uani 1.0 2 d . . . C57 C 1.0701(12) 0.1526(11) 0.5763(7) 0.063(3) Uani 1.0 2 d . . . C58 C 0.9920(11) 0.1960(10) 0.5317(6) 0.053(3) Uani 1.0 2 d . . . C59 C 0.7623(14) -0.1175(13) 0.1895(9) 0.074(4) Uani 1.0 2 d . . . H2 H 1.5997 0.6442 0.2406 0.0526 Uiso 1.0 2 calc R . . H3 H 1.6040 0.5259 0.1418 0.0529 Uiso 1.0 2 calc R . . H7 H 0.9997 0.1611 0.0381 0.0549 Uiso 1.0 2 calc R . . H8 H 0.9758 0.2635 0.1339 0.0501 Uiso 1.0 2 calc R . . H11A H 1.4389 0.2774 0.0531 0.0611 Uiso 1.0 2 calc R . . H11B H 1.4051 0.3589 -0.0050 0.0611 Uiso 1.0 2 calc R . . H12A H 1.1920 0.2273 -0.0411 0.0607 Uiso 1.0 2 calc R . . H12B H 1.2257 0.1469 0.0180 0.0607 Uiso 1.0 2 calc R . . H14 H 1.1045 0.5442 0.1107 0.0619 Uiso 1.0 2 calc R . . H15 H 1.0648 0.6981 0.0676 0.0685 Uiso 1.0 2 calc R . . H16 H 1.0102 0.8021 0.1431 0.0690 Uiso 1.0 2 calc R . . H17 H 0.9996 0.7586 0.2596 0.0595 Uiso 1.0 2 calc R . . H18 H 1.0530 0.6115 0.3086 0.0527 Uiso 1.0 2 calc R . . H22 H 0.2104 0.0626 0.1956 0.0519 Uiso 1.0 2 calc R . . H23 H 0.2087 0.1857 0.2899 0.0547 Uiso 1.0 2 calc R . . H27 H 0.8076 0.5621 0.3745 0.0493 Uiso 1.0 2 calc R . . H28 H 0.8295 0.4448 0.2834 0.0464 Uiso 1.0 2 calc R . . H31A H 0.4155 0.3707 0.4325 0.0581 Uiso 1.0 2 calc R . . H31B H 0.3755 0.4427 0.3688 0.0581 Uiso 1.0 2 calc R . . H32A H 0.5847 0.5733 0.3978 0.0589 Uiso 1.0 2 calc R . . H32B H 0.6247 0.5008 0.4610 0.0589 Uiso 1.0 2 calc R . . H34 H 0.7702 0.4545 0.1439 0.0526 Uiso 1.0 2 calc R . . H35 H 0.7591 0.5116 0.0266 0.0618 Uiso 1.0 2 calc R . . H36 H 0.6731 0.3690 -0.0854 0.0707 Uiso 1.0 2 calc R . . H37 H 0.5853 0.1677 -0.0792 0.0778 Uiso 1.0 2 calc R . . H38 H 0.5952 0.1062 0.0394 0.0571 Uiso 1.0 2 calc R . . H42 H 0.6429 0.3444 0.5679 0.0459 Uiso 1.0 2 calc R . . H43 H 0.4315 0.1785 0.5274 0.0506 Uiso 1.0 2 calc R . . H47 H 0.5289 -0.0777 0.2726 0.0462 Uiso 1.0 2 calc R . . H48 H 0.7477 0.0674 0.3111 0.0434 Uiso 1.0 2 calc R . . H51A H 0.2532 0.0014 0.3798 0.0500 Uiso 1.0 2 calc R . . H51B H 0.3031 -0.0712 0.4389 0.0500 Uiso 1.0 2 calc R . . H52A H 0.3289 -0.1596 0.3437 0.0560 Uiso 1.0 2 calc R . . H52B H 0.2904 -0.0789 0.2868 0.0560 Uiso 1.0 2 calc R . . H54 H 1.0995 0.2282 0.3887 0.0658 Uiso 1.0 2 calc R . . H55 H 1.2336 0.1609 0.4673 0.0822 Uiso 1.0 2 calc R . . H56 H 1.2138 0.1113 0.5817 0.0791 Uiso 1.0 2 calc R . . H57 H 1.0623 0.1315 0.6237 0.0750 Uiso 1.0 2 calc R . . H58 H 0.9314 0.2063 0.5487 0.0637 Uiso 1.0 2 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_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 Ag1 0.0392(4) 0.0440(4) 0.0479(4) 0.0261(3) 0.0214(3) 0.0163(3) Br1 0.0455(5) 0.0381(5) 0.0559(6) 0.0221(4) 0.0240(5) 0.0077(4) Br2 0.0441(6) 0.0510(6) 0.0587(6) 0.0210(5) 0.0149(5) 0.0022(5) Br3 0.0369(5) 0.0391(5) 0.0427(5) 0.0171(4) 0.0159(4) 0.0045(4) S1 0.0361(8) 0.0372(8) 0.0395(8) 0.0204(7) 0.0159(7) 0.0106(7) S2 0.0379(8) 0.0392(9) 0.0405(9) 0.0219(7) 0.0141(7) 0.0104(7) S3 0.0323(8) 0.0343(8) 0.0374(8) 0.0179(6) 0.0134(6) 0.0075(6) S4 0.0857(13) 0.0783(13) 0.0830(13) 0.0361(9) 0.0369(10) 0.0096(9) F1 0.049(3) 0.049(3) 0.049(3) 0.0229(14) 0.0184(12) 0.0091(9) F2 0.065(4) 0.065(4) 0.065(4) 0.0306(17) 0.0237(14) 0.0123(10) F3 0.089(5) 0.089(5) 0.089(5) 0.042(3) 0.0317(18) 0.0178(12) F4 0.079(4) 0.080(4) 0.079(4) 0.037(2) 0.0296(18) 0.0147(13) F5 0.114(6) 0.114(6) 0.114(6) 0.054(3) 0.041(3) 0.0215(16) F6 0.210(13) 0.210(13) 0.210(13) 0.100(7) 0.075(5) 0.042(3) O1 0.061(2) 0.061(2) 0.062(2) 0.0298(11) 0.0225(10) 0.0109(8) O2 0.074(3) 0.075(3) 0.075(3) 0.0349(17) 0.0294(16) 0.0109(15) O3 0.155(6) 0.155(6) 0.155(6) 0.074(3) 0.055(3) 0.0312(19) C1 0.039(2) 0.039(2) 0.040(2) 0.0197(13) 0.0139(12) 0.0081(11) C2 0.044(3) 0.044(3) 0.044(3) 0.0209(14) 0.0157(12) 0.0088(11) C3 0.044(3) 0.045(3) 0.045(3) 0.0214(14) 0.0163(12) 0.0087(11) C4 0.041(3) 0.041(3) 0.042(3) 0.0205(13) 0.0142(12) 0.0089(11) C5 0.037(2) 0.037(2) 0.037(2) 0.0184(13) 0.0131(12) 0.0076(11) C6 0.043(3) 0.043(3) 0.044(3) 0.0213(14) 0.0151(12) 0.0086(11) C7 0.046(3) 0.046(3) 0.046(3) 0.0215(14) 0.0168(13) 0.0091(11) C8 0.041(3) 0.042(3) 0.042(3) 0.0199(13) 0.0149(12) 0.0084(11) C9 0.037(2) 0.037(2) 0.037(2) 0.0181(13) 0.0135(12) 0.0080(11) C10 0.036(2) 0.036(2) 0.036(2) 0.0172(13) 0.0134(12) 0.0074(11) C11 0.051(3) 0.051(3) 0.051(3) 0.0247(15) 0.0188(13) 0.0094(11) C12 0.050(3) 0.051(3) 0.051(3) 0.0249(15) 0.0180(13) 0.0092(11) C13 0.037(2) 0.037(2) 0.038(2) 0.0186(13) 0.0131(12) 0.0077(11) C14 0.052(3) 0.052(3) 0.052(3) 0.0254(15) 0.0180(13) 0.0109(12) C15 0.057(3) 0.057(3) 0.057(3) 0.0278(16) 0.0198(14) 0.0124(12) C16 0.057(3) 0.057(3) 0.059(3) 0.0283(16) 0.0197(14) 0.0114(12) C17 0.049(3) 0.049(3) 0.051(3) 0.0244(14) 0.0168(13) 0.0097(11) C18 0.044(3) 0.044(3) 0.044(3) 0.0210(14) 0.0158(12) 0.0083(11) C21 0.044(3) 0.044(3) 0.044(3) 0.0214(14) 0.0154(12) 0.0093(11) C22 0.043(3) 0.043(3) 0.044(3) 0.0209(13) 0.0155(12) 0.0090(11) C23 0.045(3) 0.046(3) 0.046(3) 0.0222(14) 0.0163(12) 0.0098(11) C24 0.044(3) 0.044(3) 0.044(3) 0.0220(14) 0.0156(12) 0.0094(11) C25 0.040(2) 0.040(3) 0.041(3) 0.0198(13) 0.0145(12) 0.0083(11) C26 0.043(3) 0.042(3) 0.043(3) 0.0214(13) 0.0148(12) 0.0086(11) C27 0.041(3) 0.041(3) 0.041(3) 0.0200(13) 0.0144(12) 0.0081(11) C28 0.039(2) 0.039(2) 0.039(2) 0.0190(13) 0.0136(12) 0.0081(11) C29 0.036(2) 0.036(2) 0.036(2) 0.0178(13) 0.0118(12) 0.0075(11) C30 0.035(2) 0.035(2) 0.035(2) 0.0172(12) 0.0119(12) 0.0076(11) C31 0.049(3) 0.049(3) 0.049(3) 0.0237(14) 0.0175(13) 0.0099(11) C32 0.049(3) 0.049(3) 0.049(3) 0.0239(14) 0.0175(13) 0.0095(11) C33 0.040(2) 0.041(3) 0.040(3) 0.0196(13) 0.0143(12) 0.0081(11) C34 0.044(3) 0.044(3) 0.044(3) 0.0213(14) 0.0150(12) 0.0095(11) C35 0.051(3) 0.052(3) 0.052(3) 0.0247(15) 0.0184(13) 0.0104(11) C36 0.059(3) 0.059(3) 0.059(3) 0.0282(16) 0.0212(14) 0.0124(12) C37 0.065(3) 0.065(3) 0.065(3) 0.0315(17) 0.0232(15) 0.0124(12) C38 0.048(3) 0.047(3) 0.047(3) 0.0231(14) 0.0169(13) 0.0094(11) C41 0.035(2) 0.035(2) 0.036(2) 0.0169(13) 0.0128(12) 0.0071(11) C42 0.039(2) 0.038(2) 0.039(2) 0.0186(13) 0.0141(12) 0.0072(11) C43 0.042(3) 0.043(3) 0.043(3) 0.0203(13) 0.0155(12) 0.0087(11) C44 0.036(2) 0.037(2) 0.037(2) 0.0175(13) 0.0129(12) 0.0086(11) C45 0.037(2) 0.037(2) 0.038(2) 0.0181(13) 0.0132(12) 0.0085(11) C46 0.039(2) 0.039(2) 0.040(2) 0.0193(13) 0.0132(12) 0.0086(11) C47 0.039(2) 0.038(2) 0.039(2) 0.0183(13) 0.0138(12) 0.0075(11) C48 0.036(2) 0.036(2) 0.036(2) 0.0175(13) 0.0135(12) 0.0066(11) C49 0.0329(19) 0.0325(19) 0.0330(19) 0.0160(12) 0.0111(11) 0.0069(11) C50 0.0306(18) 0.0303(19) 0.0306(19) 0.0150(12) 0.0101(11) 0.0067(11) C51 0.042(3) 0.042(3) 0.042(3) 0.0200(13) 0.0151(12) 0.0088(11) C52 0.046(3) 0.046(3) 0.047(3) 0.0223(14) 0.0164(13) 0.0096(11) C53 0.037(2) 0.038(2) 0.038(2) 0.0180(13) 0.0130(12) 0.0076(11) C54 0.054(3) 0.056(3) 0.055(3) 0.0270(15) 0.0195(13) 0.0110(12) C55 0.068(4) 0.069(4) 0.069(4) 0.0335(18) 0.0242(15) 0.0137(12) C56 0.066(3) 0.066(3) 0.066(3) 0.0323(17) 0.0225(15) 0.0134(12) C57 0.063(3) 0.063(3) 0.063(3) 0.0305(17) 0.0218(14) 0.0132(12) C58 0.053(3) 0.053(3) 0.053(3) 0.0254(15) 0.0189(13) 0.0111(12) C59 0.074(4) 0.075(4) 0.074(4) 0.0353(19) 0.0270(16) 0.0144(13) #============================================================================== _computing_data_collection 'CrystalClear-SM Expert 2.0 rc13 (Rigaku, 2009)' _computing_cell_refinement 'CrystalClear-SM Expert 2.0 rc13' _computing_data_reduction 'CrystalClear-SM Expert 2.0 rc13' _computing_structure_solution SIR97 _computing_structure_refinement 'SHELXL97 (Sheldrick, 2008)' _computing_publication_material 'CrystalStructure 4.0 (Rigaku, 2010)' _computing_molecular_graphics 'CrystalStructure 4.0' #============================================================================== # MOLECULAR GEOMETRY _geom_special_details ; ENTER SPECIAL DETAILS OF THE MOLECULAR GEOMETRY ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_publ_flag _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 Ag1 S1 2.506(3) yes . . Ag1 S2 2.569(3) yes . . Ag1 S3 2.591(3) yes . . Ag1 O1 2.395(10) yes . . Br1 C1 1.913(11) yes . . Br2 C21 1.907(12) yes . . Br3 C41 1.893(7) yes . . S1 C9 1.776(12) yes . . S1 C13 1.784(12) yes . . S2 C29 1.791(12) yes . . S2 C33 1.805(10) yes . . S3 C49 1.781(8) yes . . S3 C53 1.779(11) yes . . S4 F6 2.18(4) yes . . S4 O1 1.371(11) yes . . S4 O2 1.358(13) yes . . S4 O3 1.606(19) yes . . S4 C59 1.744(14) yes . . F1 F5 1.15(3) yes . . F1 F6 1.16(5) yes . . F1 C59 1.32(3) yes . . F2 F4 1.15(3) yes . . F2 F6 1.51(4) yes . . F2 C59 1.44(3) yes . . F3 F4 1.25(3) yes . . F3 F5 1.53(3) yes . . F3 C59 1.28(3) yes . . F4 C59 1.282(19) yes . . F5 C59 1.43(4) yes . . F6 C59 1.27(4) yes . . C1 C2 1.379(17) yes . . C1 C10 1.422(10) yes . . C2 C3 1.416(17) yes . . C3 C4 1.352(10) yes . . C4 C5 1.411(16) yes . . C4 C11 1.500(16) yes . . C5 C6 1.411(10) yes . . C5 C10 1.439(16) yes . . C6 C7 1.371(17) yes . . C6 C12 1.503(19) yes . . C7 C8 1.401(18) yes . . C8 C9 1.393(10) yes . . C9 C10 1.425(14) yes . . C11 C12 1.553(14) yes . . C13 C14 1.386(15) yes . . C13 C18 1.385(18) yes . . C14 C15 1.38(2) yes . . C15 C16 1.38(3) yes . . C16 C17 1.342(17) yes . . C17 C18 1.409(18) yes . . C21 C22 1.374(18) yes . . C21 C30 1.444(10) yes . . C22 C23 1.383(17) yes . . C23 C24 1.367(11) yes . . C24 C25 1.404(17) yes . . C24 C31 1.528(16) yes . . C25 C26 1.418(11) yes . . C25 C30 1.405(16) yes . . C26 C27 1.372(16) yes . . C26 C32 1.508(19) yes . . C27 C28 1.429(17) yes . . C28 C29 1.387(10) yes . . C29 C30 1.448(14) yes . . C31 C32 1.531(14) yes . . C33 C34 1.404(14) yes . . C33 C38 1.357(14) yes . . C34 C35 1.354(16) yes . . C35 C36 1.381(16) yes . . C36 C37 1.372(18) yes . . C37 C38 1.395(18) yes . . C41 C42 1.385(16) yes . . C41 C50 1.425(13) yes . . C42 C43 1.424(11) yes . . C43 C44 1.349(14) yes . . C44 C45 1.403(17) yes . . C44 C51 1.519(10) yes . . C45 C46 1.415(13) yes . . C45 C50 1.426(10) yes . . C46 C47 1.358(17) yes . . C46 C52 1.512(14) yes . . C47 C48 1.406(11) yes . . C48 C49 1.404(12) yes . . C49 C50 1.452(16) yes . . C51 C52 1.541(18) yes . . C53 C54 1.38(2) yes . . C53 C58 1.404(16) yes . . C54 C55 1.39(2) yes . . C55 C56 1.35(2) yes . . C56 C57 1.39(3) yes . . C57 C58 1.39(2) yes . . C2 H2 0.950 no . . C3 H3 0.950 no . . C7 H7 0.950 no . . C8 H8 0.950 no . . C11 H11A 0.990 no . . C11 H11B 0.990 no . . C12 H12A 0.990 no . . C12 H12B 0.990 no . . C14 H14 0.950 no . . C15 H15 0.950 no . . C16 H16 0.950 no . . C17 H17 0.950 no . . C18 H18 0.950 no . . C22 H22 0.950 no . . C23 H23 0.950 no . . C27 H27 0.950 no . . C28 H28 0.950 no . . C31 H31A 0.990 no . . C31 H31B 0.990 no . . C32 H32A 0.990 no . . C32 H32B 0.990 no . . C34 H34 0.950 no . . C35 H35 0.950 no . . C36 H36 0.950 no . . C37 H37 0.950 no . . C38 H38 0.950 no . . C42 H42 0.950 no . . C43 H43 0.950 no . . C47 H47 0.950 no . . C48 H48 0.950 no . . C51 H51A 0.990 no . . C51 H51B 0.990 no . . C52 H52A 0.990 no . . C52 H52B 0.990 no . . C54 H54 0.950 no . . C55 H55 0.950 no . . C56 H56 0.950 no . . C57 H57 0.950 no . . C58 H58 0.950 no . . loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_publ_flag _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_2 _geom_angle_site_symmetry_3 S1 Ag1 S2 127.83(9) yes . . . S1 Ag1 S3 119.05(7) yes . . . S1 Ag1 O1 109.2(3) yes . . . S2 Ag1 S3 97.73(9) yes . . . S2 Ag1 O1 96.4(2) yes . . . S3 Ag1 O1 102.0(3) yes . . . Ag1 S1 C9 108.3(3) yes . . . Ag1 S1 C13 109.1(4) yes . . . C9 S1 C13 104.0(5) yes . . . Ag1 S2 C29 103.7(3) yes . . . Ag1 S2 C33 107.7(4) yes . . . C29 S2 C33 106.0(6) yes . . . Ag1 S3 C49 106.8(3) yes . . . Ag1 S3 C53 110.1(4) yes . . . C49 S3 C53 102.5(5) yes . . . F6 S4 O1 111.8(13) yes . . . F6 S4 O2 122.2(12) yes . . . F6 S4 O3 66.5(11) yes . . . F6 S4 C59 35.8(10) yes . . . O1 S4 O2 125.1(7) yes . . . O1 S4 O3 105.1(8) yes . . . O1 S4 C59 108.4(9) yes . . . O2 S4 O3 104.2(10) yes . . . O2 S4 C59 109.5(7) yes . . . O3 S4 C59 101.9(8) yes . . . F5 F1 F6 132(3) yes . . . F5 F1 C59 70.7(17) yes . . . F6 F1 C59 61.4(19) yes . . . F4 F2 F6 105(3) yes . . . F4 F2 C59 58.0(13) yes . . . F6 F2 C59 51.0(18) yes . . . F4 F3 F5 96.6(17) yes . . . F4 F3 C59 60.9(14) yes . . . F5 F3 C59 60.5(15) yes . . . F2 F4 F3 132.1(14) yes . . . F2 F4 C59 72.3(13) yes . . . F3 F4 C59 61.0(13) yes . . . F1 F5 F3 111(3) yes . . . F1 F5 C59 60.4(17) yes . . . F3 F5 C59 51.2(14) yes . . . S4 F6 F1 96(3) yes . . . S4 F6 F2 87.3(16) yes . . . S4 F6 C59 53.2(14) yes . . . F1 F6 F2 110(3) yes . . . F1 F6 C59 66(3) yes . . . F2 F6 C59 61.5(16) yes . . . Ag1 O1 S4 168.3(6) yes . . . Br1 C1 C2 113.6(6) yes . . . Br1 C1 C10 123.2(9) yes . . . C2 C1 C10 123.1(10) yes . . . C1 C2 C3 121.1(8) yes . . . C2 C3 C4 119.3(11) yes . . . C3 C4 C5 119.2(11) yes . . . C3 C4 C11 131.6(11) yes . . . C5 C4 C11 109.2(7) yes . . . C4 C5 C6 111.7(10) yes . . . C4 C5 C10 124.6(7) yes . . . C6 C5 C10 123.6(10) yes . . . C5 C6 C7 119.6(11) yes . . . C5 C6 C12 108.9(9) yes . . . C7 C6 C12 131.5(8) yes . . . C6 C7 C8 118.2(8) yes . . . C7 C8 C9 123.6(10) yes . . . S1 C9 C8 116.2(9) yes . . . S1 C9 C10 123.5(6) yes . . . C8 C9 C10 120.3(10) yes . . . C1 C10 C5 112.5(10) yes . . . C1 C10 C9 132.8(10) yes . . . C5 C10 C9 114.7(7) yes . . . C4 C11 C12 104.9(11) yes . . . C6 C12 C11 105.2(8) yes . . . S1 C13 C14 123.5(10) yes . . . S1 C13 C18 117.1(8) yes . . . C14 C13 C18 119.4(11) yes . . . C13 C14 C15 120.9(13) yes . . . C14 C15 C16 118.9(12) yes . . . C15 C16 C17 121.4(14) yes . . . C16 C17 C18 120.5(13) yes . . . C13 C18 C17 118.8(10) yes . . . Br2 C21 C22 115.1(6) yes . . . Br2 C21 C30 124.1(9) yes . . . C22 C21 C30 120.8(10) yes . . . C21 C22 C23 123.4(8) yes . . . C22 C23 C24 118.2(11) yes . . . C23 C24 C25 119.5(11) yes . . . C23 C24 C31 131.5(12) yes . . . C25 C24 C31 109.0(8) yes . . . C24 C25 C26 111.3(10) yes . . . C24 C25 C30 124.6(7) yes . . . C26 C25 C30 124.1(10) yes . . . C25 C26 C27 120.3(11) yes . . . C25 C26 C32 109.2(9) yes . . . C27 C26 C32 130.5(8) yes . . . C26 C27 C28 116.9(8) yes . . . C27 C28 C29 123.8(10) yes . . . S2 C29 C28 116.1(9) yes . . . S2 C29 C30 123.9(6) yes . . . C28 C29 C30 119.6(10) yes . . . C21 C30 C25 113.6(10) yes . . . C21 C30 C29 131.2(10) yes . . . C25 C30 C29 115.2(7) yes . . . C24 C31 C32 105.0(11) yes . . . C26 C32 C31 105.5(8) yes . . . S2 C33 C34 122.3(7) yes . . . S2 C33 C38 116.2(8) yes . . . C34 C33 C38 121.4(10) yes . . . C33 C34 C35 119.3(9) yes . . . C34 C35 C36 120.8(11) yes . . . C35 C36 C37 119.0(12) yes . . . C36 C37 C38 121.6(12) yes . . . C33 C38 C37 117.8(11) yes . . . Br3 C41 C42 114.1(7) yes . . . Br3 C41 C50 125.1(8) yes . . . C42 C41 C50 120.8(7) yes . . . C41 C42 C43 121.8(9) yes . . . C42 C43 C44 119.0(11) yes . . . C43 C44 C45 119.7(8) yes . . . C43 C44 C51 131.9(11) yes . . . C45 C44 C51 108.4(9) yes . . . C44 C45 C46 112.5(8) yes . . . C44 C45 C50 123.8(9) yes . . . C46 C45 C50 123.7(11) yes . . . C45 C46 C47 120.0(8) yes . . . C45 C46 C52 108.3(10) yes . . . C47 C46 C52 131.7(9) yes . . . C46 C47 C48 119.0(9) yes . . . C47 C48 C49 122.7(11) yes . . . S3 C49 C48 115.5(8) yes . . . S3 C49 C50 124.8(6) yes . . . C48 C49 C50 119.7(7) yes . . . C41 C50 C45 114.8(10) yes . . . C41 C50 C49 130.4(7) yes . . . C45 C50 C49 114.8(8) yes . . . C44 C51 C52 105.3(9) yes . . . C46 C52 C51 105.3(7) yes . . . S3 C53 C54 119.4(8) yes . . . S3 C53 C58 120.2(10) yes . . . C54 C53 C58 120.3(11) yes . . . C53 C54 C55 119.3(12) yes . . . C54 C55 C56 121.0(16) yes . . . C55 C56 C57 120.8(15) yes . . . C56 C57 C58 119.5(13) yes . . . C53 C58 C57 119.2(14) yes . . . S4 C59 F1 113.0(9) yes . . . S4 C59 F2 108.7(13) yes . . . S4 C59 F3 106.2(12) yes . . . S4 C59 F4 127.8(16) yes . . . S4 C59 F5 121.0(13) yes . . . S4 C59 F6 91.1(16) yes . . . F1 C59 F2 105.1(14) yes . . . F1 C59 F3 116.4(19) yes . . . F1 C59 F4 118.4(14) yes . . . F1 C59 F5 48.9(13) yes . . . F1 C59 F6 53(3) yes . . . F2 C59 F3 107.1(14) yes . . . F2 C59 F4 49.7(12) yes . . . F2 C59 F5 129.6(14) yes . . . F2 C59 F6 68(2) yes . . . F3 C59 F4 58.1(13) yes . . . F3 C59 F5 68.3(16) yes . . . F3 C59 F6 163(2) yes . . . F4 C59 F5 100.0(15) yes . . . F4 C59 F6 112(3) yes . . . F5 C59 F6 102(3) yes . . . C1 C2 H2 119.465 no . . . C3 C2 H2 119.463 no . . . C2 C3 H3 120.333 no . . . C4 C3 H3 120.331 no . . . C6 C7 H7 120.905 no . . . C8 C7 H7 120.892 no . . . C7 C8 H8 118.225 no . . . C9 C8 H8 118.215 no . . . C4 C11 H11A 110.768 no . . . C4 C11 H11B 110.753 no . . . C12 C11 H11A 110.763 no . . . C12 C11 H11B 110.753 no . . . H11A C11 H11B 108.837 no . . . C6 C12 H12A 110.699 no . . . C6 C12 H12B 110.694 no . . . C11 C12 H12A 110.698 no . . . C11 C12 H12B 110.691 no . . . H12A C12 H12B 108.795 no . . . C13 C14 H14 119.539 no . . . C15 C14 H14 119.537 no . . . C14 C15 H15 120.529 no . . . C16 C15 H15 120.534 no . . . C15 C16 H16 119.307 no . . . C17 C16 H16 119.292 no . . . C16 C17 H17 119.777 no . . . C18 C17 H17 119.768 no . . . C13 C18 H18 120.596 no . . . C17 C18 H18 120.603 no . . . C21 C22 H22 118.317 no . . . C23 C22 H22 118.327 no . . . C22 C23 H23 120.916 no . . . C24 C23 H23 120.914 no . . . C26 C27 H27 121.565 no . . . C28 C27 H27 121.553 no . . . C27 C28 H28 118.114 no . . . C29 C28 H28 118.096 no . . . C24 C31 H31A 110.748 no . . . C24 C31 H31B 110.749 no . . . C32 C31 H31A 110.755 no . . . C32 C31 H31B 110.754 no . . . H31A C31 H31B 108.837 no . . . C26 C32 H32A 110.637 no . . . C26 C32 H32B 110.630 no . . . C31 C32 H32A 110.627 no . . . C31 C32 H32B 110.635 no . . . H32A C32 H32B 108.763 no . . . C33 C34 H34 120.368 no . . . C35 C34 H34 120.361 no . . . C34 C35 H35 119.583 no . . . C36 C35 H35 119.588 no . . . C35 C36 H36 120.506 no . . . C37 C36 H36 120.509 no . . . C36 C37 H37 119.182 no . . . C38 C37 H37 119.180 no . . . C33 C38 H38 121.096 no . . . C37 C38 H38 121.095 no . . . C41 C42 H42 119.109 no . . . C43 C42 H42 119.124 no . . . C42 C43 H43 120.485 no . . . C44 C43 H43 120.489 no . . . C46 C47 H47 120.492 no . . . C48 C47 H47 120.483 no . . . C47 C48 H48 118.655 no . . . C49 C48 H48 118.651 no . . . C44 C51 H51A 110.678 no . . . C44 C51 H51B 110.675 no . . . C52 C51 H51A 110.689 no . . . C52 C51 H51B 110.684 no . . . H51A C51 H51B 108.787 no . . . C46 C52 H52A 110.690 no . . . C46 C52 H52B 110.700 no . . . C51 C52 H52A 110.692 no . . . C51 C52 H52B 110.679 no . . . H52A C52 H52B 108.801 no . . . C53 C54 H54 120.363 no . . . C55 C54 H54 120.366 no . . . C54 C55 H55 119.506 no . . . C56 C55 H55 119.502 no . . . C55 C56 H56 119.606 no . . . C57 C56 H56 119.617 no . . . C56 C57 H57 120.266 no . . . C58 C57 H57 120.258 no . . . C53 C58 H58 120.389 no . . . C57 C58 H58 120.400 no . . . 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_publ_flag _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 S1 Ag1 S2 C29 -92.69(15) no . . . . S1 Ag1 S2 C33 19.38(18) no . . . . S2 Ag1 S1 C9 -84.77(16) no . . . . S2 Ag1 S1 C13 27.75(17) no . . . . S1 Ag1 S3 C49 168.21(11) no . . . . S1 Ag1 S3 C53 -81.19(13) no . . . . S3 Ag1 S1 C9 146.46(11) no . . . . S3 Ag1 S1 C13 -101.01(12) no . . . . O1 Ag1 S1 C9 30.0(3) no . . . . O1 Ag1 S1 C13 142.5(2) no . . . . S2 Ag1 S3 C49 26.64(14) no . . . . S2 Ag1 S3 C53 137.24(10) no . . . . S3 Ag1 S2 C29 43.85(12) no . . . . S3 Ag1 S2 C33 155.92(12) no . . . . O1 Ag1 S2 C29 147.0(3) no . . . . O1 Ag1 S2 C33 -101.0(3) no . . . . O1 Ag1 S3 C49 -71.6(3) no . . . . O1 Ag1 S3 C53 39.0(2) no . . . . Ag1 S1 C9 C8 22.2(8) no . . . . Ag1 S1 C9 C10 -155.5(6) no . . . . Ag1 S1 C13 C14 -115.6(6) no . . . . Ag1 S1 C13 C18 65.3(5) no . . . . C9 S1 C13 C14 -0.3(7) no . . . . C9 S1 C13 C18 -179.3(5) no . . . . C13 S1 C9 C8 -93.7(7) no . . . . C13 S1 C9 C10 88.6(8) no . . . . Ag1 S2 C29 C28 26.6(7) no . . . . Ag1 S2 C29 C30 -146.2(6) no . . . . Ag1 S2 C33 C34 -67.1(9) no . . . . Ag1 S2 C33 C38 110.5(7) no . . . . C29 S2 C33 C34 43.4(9) no . . . . C29 S2 C33 C38 -139.0(7) no . . . . C33 S2 C29 C28 -86.7(7) no . . . . C33 S2 C29 C30 100.4(7) no . . . . Ag1 S3 C49 C48 37.6(7) no . . . . Ag1 S3 C49 C50 -139.9(6) no . . . . Ag1 S3 C53 C54 14.2(6) no . . . . Ag1 S3 C53 C58 -169.8(4) no . . . . C49 S3 C53 C54 127.6(6) no . . . . C49 S3 C53 C58 -56.4(6) no . . . . C53 S3 C49 C48 -78.2(7) no . . . . C53 S3 C49 C50 104.3(8) no . . . . O1 S4 F6 F1 37.9(16) no . . . . O1 S4 F6 F2 147.5(14) no . . . . O1 S4 F6 C59 91.6(16) no . . . . O2 S4 F6 F1 -132.1(15) no . . . . O2 S4 F6 F2 -23(3) no . . . . O2 S4 F6 C59 -78(3) no . . . . O3 S4 F6 F1 135.5(19) no . . . . O3 S4 F6 F2 -115(3) no . . . . O3 S4 F6 C59 -171(3) no . . . . F6 S4 C59 F1 50(3) no . . . . F6 S4 C59 F2 -67(3) no . . . . F6 S4 C59 F3 178(3) no . . . . F6 S4 C59 F4 -120(3) no . . . . F6 S4 C59 F5 104(3) no . . . . F6 S4 C59 F6 0(2) no . . . . C59 S4 F6 F1 -53.7(19) no . . . . C59 S4 F6 F2 55.9(14) no . . . . C59 S4 F6 C59 0.0(11) no . . . . O1 S4 C59 F1 -52.3(14) no . . . . O1 S4 C59 F2 -168.5(8) no . . . . O1 S4 C59 F3 76.6(12) no . . . . O1 S4 C59 F4 138.5(15) no . . . . O1 S4 C59 F5 2.4(13) no . . . . O1 S4 C59 F6 -101.9(10) no . . . . O2 S4 C59 F1 168.1(11) no . . . . O2 S4 C59 F2 51.9(11) no . . . . O2 S4 C59 F3 -63.1(14) no . . . . O2 S4 C59 F4 -1.1(19) no . . . . O2 S4 C59 F5 -137.2(11) no . . . . O2 S4 C59 F6 118.4(10) no . . . . O3 S4 C59 F1 58.2(15) no . . . . O3 S4 C59 F2 -58.0(12) no . . . . O3 S4 C59 F3 -173.0(13) no . . . . O3 S4 C59 F4 -111.0(17) no . . . . O3 S4 C59 F5 112.9(13) no . . . . O3 S4 C59 F6 8.6(13) no . . . . F5 F1 F6 S4 51(3) no . . . . F5 F1 F6 F2 -38(4) no . . . . F5 F1 F6 C59 6(3) no . . . . F6 F1 F5 F3 4(3) no . . . . F6 F1 F5 C59 -5(3) no . . . . F5 F1 C59 S4 111.8(16) no . . . . F5 F1 C59 F2 -129.8(13) no . . . . F5 F1 C59 F3 -11.6(14) no . . . . F5 F1 C59 F4 -77.9(18) no . . . . F5 F1 C59 F5 0.0(10) no . . . . F5 F1 C59 F6 -175.4(13) no . . . . C59 F1 F5 F3 9.3(11) no . . . . C59 F1 F5 C59 0.0(6) no . . . . F6 F1 C59 S4 -73(2) no . . . . F6 F1 C59 F2 45.5(19) no . . . . F6 F1 C59 F3 164(2) no . . . . F6 F1 C59 F4 97(3) no . . . . F6 F1 C59 F5 175.4(19) no . . . . F6 F1 C59 F6 -0.0(17) no . . . . C59 F1 F6 S4 45.1(10) no . . . . C59 F1 F6 F2 -44.1(16) no . . . . C59 F1 F6 C59 -0.0(6) no . . . . F4 F2 F6 S4 -72.6(17) no . . . . F4 F2 F6 F1 23(3) no . . . . F4 F2 F6 C59 -23.7(17) no . . . . F6 F2 F4 F3 35(3) no . . . . F6 F2 F4 C59 21.6(16) no . . . . F4 F2 C59 S4 -124.1(16) no . . . . F4 F2 C59 F1 114.7(16) no . . . . F4 F2 C59 F3 -9.7(14) no . . . . F4 F2 C59 F4 0.0(11) no . . . . F4 F2 C59 F5 66.0(17) no . . . . F4 F2 C59 F6 152.7(16) no . . . . C59 F2 F4 F3 13(2) no . . . . C59 F2 F4 C59 0.0(8) no . . . . F6 F2 C59 S4 83(2) no . . . . F6 F2 C59 F1 -38.0(19) no . . . . F6 F2 C59 F3 -162(3) no . . . . F6 F2 C59 F4 -153(2) no . . . . F6 F2 C59 F5 -87(3) no . . . . F6 F2 C59 F6 0.0(18) no . . . . C59 F2 F6 S4 -48.9(12) no . . . . C59 F2 F6 F1 46(3) no . . . . C59 F2 F6 C59 -0.0(8) no . . . . F4 F3 F5 F1 40.7(17) no . . . . F4 F3 F5 C59 51.1(12) no . . . . F5 F3 F4 F2 -65(3) no . . . . F5 F3 F4 C59 -50.8(10) no . . . . F4 F3 C59 S4 124.8(17) no . . . . F4 F3 C59 F1 -108.4(16) no . . . . F4 F3 C59 F2 8.7(14) no . . . . F4 F3 C59 F4 0.0(10) no . . . . F4 F3 C59 F5 -117.8(14) no . . . . C59 F3 F4 F2 -14(3) no . . . . C59 F3 F4 C59 0.0(9) no . . . . F5 F3 C59 S4 -117.4(14) no . . . . F5 F3 C59 F1 9.4(13) no . . . . F5 F3 C59 F2 126.5(14) no . . . . F5 F3 C59 F4 117.8(12) no . . . . F5 F3 C59 F5 0.0(9) no . . . . C59 F3 F5 F1 -10.3(13) no . . . . C59 F3 F5 C59 0.0(7) no . . . . F2 F4 C59 S4 82.8(19) no . . . . F2 F4 C59 F1 -85.9(19) no . . . . F2 F4 C59 F2 0.0(8) no . . . . F2 F4 C59 F3 169.0(16) no . . . . F2 F4 C59 F5 -134.4(14) no . . . . F2 F4 C59 F6 -27.3(17) no . . . . F3 F4 C59 S4 -86(2) no . . . . F3 F4 C59 F1 105(2) no . . . . F3 F4 C59 F2 -169.0(18) no . . . . F3 F4 C59 F3 0.0(11) no . . . . F3 F4 C59 F5 56.6(14) no . . . . F3 F4 C59 F6 164(2) no . . . . F1 F5 C59 S4 -94.7(14) no . . . . F1 F5 C59 F1 0.0(6) no . . . . F1 F5 C59 F2 74.1(17) no . . . . F1 F5 C59 F3 168.9(13) no . . . . F1 F5 C59 F4 119.1(13) no . . . . F1 F5 C59 F6 3.8(10) no . . . . F3 F5 C59 S4 96.5(15) no . . . . F3 F5 C59 F1 -168.9(14) no . . . . F3 F5 C59 F2 -94.7(17) no . . . . F3 F5 C59 F3 0.0(8) no . . . . F3 F5 C59 F4 -49.7(11) no . . . . F3 F5 C59 F6 -165.1(13) no . . . . S4 F6 C59 S4 0.00(18) no . . . . S4 F6 C59 F1 -118.4(13) no . . . . S4 F6 C59 F2 109.8(12) no . . . . S4 F6 C59 F4 132(2) no . . . . S4 F6 C59 F5 -121.9(12) no . . . . F1 F6 C59 S4 118.4(14) no . . . . F1 F6 C59 F1 0.0(5) no . . . . F1 F6 C59 F2 -131.8(16) no . . . . F1 F6 C59 F4 -109.6(19) no . . . . F1 F6 C59 F5 -3.6(15) no . . . . F2 F6 C59 S4 -109.8(14) no . . . . F2 F6 C59 F1 131.8(16) no . . . . F2 F6 C59 F2 0.0(7) no . . . . F2 F6 C59 F4 22.2(18) no . . . . F2 F6 C59 F5 128.2(12) no . . . . Br1 C1 C2 C3 -173.1(7) no . . . . Br1 C1 C10 C5 173.1(6) no . . . . Br1 C1 C10 C9 -7.7(16) no . . . . C2 C1 C10 C5 -3.5(14) no . . . . C2 C1 C10 C9 175.7(10) no . . . . C10 C1 C2 C3 3.9(16) no . . . . C1 C2 C3 C4 -1.2(16) no . . . . C2 C3 C4 C5 -1.4(15) no . . . . C2 C3 C4 C11 177.7(10) no . . . . C3 C4 C5 C6 -179.8(9) no . . . . C3 C4 C5 C10 1.6(16) no . . . . C3 C4 C11 C12 179.8(11) no . . . . C5 C4 C11 C12 -1.0(12) no . . . . C11 C4 C5 C6 0.8(12) no . . . . C11 C4 C5 C10 -177.7(9) no . . . . C4 C5 C6 C7 180.0(9) no . . . . C4 C5 C6 C12 -0.3(12) no . . . . C4 C5 C10 C1 0.8(14) no . . . . C4 C5 C10 C9 -178.5(9) no . . . . C6 C5 C10 C1 -177.6(9) no . . . . C6 C5 C10 C9 3.1(14) no . . . . C10 C5 C6 C7 -1.4(16) no . . . . C10 C5 C6 C12 178.3(9) no . . . . C5 C6 C7 C8 -0.3(16) no . . . . C5 C6 C12 C11 -0.3(12) no . . . . C7 C6 C12 C11 179.4(11) no . . . . C12 C6 C7 C8 -179.9(11) no . . . . C6 C7 C8 C9 0.2(16) no . . . . C7 C8 C9 S1 -176.1(9) no . . . . C7 C8 C9 C10 1.6(16) no . . . . S1 C9 C10 C1 -4.7(16) no . . . . S1 C9 C10 C5 174.5(6) no . . . . C8 C9 C10 C1 177.7(9) no . . . . C8 C9 C10 C5 -3.1(14) no . . . . C4 C11 C12 C6 0.8(11) no . . . . S1 C13 C14 C15 -176.6(6) no . . . . S1 C13 C18 C17 178.9(5) no . . . . C14 C13 C18 C17 -0.1(11) no . . . . C18 C13 C14 C15 2.4(12) no . . . . C13 C14 C15 C16 -2.7(13) no . . . . C14 C15 C16 C17 0.7(14) no . . . . C15 C16 C17 C18 1.5(14) no . . . . C16 C17 C18 C13 -1.8(12) no . . . . Br2 C21 C22 C23 -179.9(7) no . . . . Br2 C21 C30 C25 179.1(6) no . . . . Br2 C21 C30 C29 -1.1(16) no . . . . C22 C21 C30 C25 -0.9(14) no . . . . C22 C21 C30 C29 179.0(9) no . . . . C30 C21 C22 C23 0.0(16) no . . . . C21 C22 C23 C24 -0.7(17) no . . . . C22 C23 C24 C25 2.3(16) no . . . . C22 C23 C24 C31 178.8(10) no . . . . C23 C24 C25 C26 177.6(9) no . . . . C23 C24 C25 C30 -3.4(16) no . . . . C23 C24 C31 C32 -177.2(11) no . . . . C25 C24 C31 C32 -0.4(11) no . . . . C31 C24 C25 C26 0.3(12) no . . . . C31 C24 C25 C30 179.4(9) no . . . . C24 C25 C26 C27 -179.3(9) no . . . . C24 C25 C26 C32 -0.1(12) no . . . . C24 C25 C30 C21 2.5(14) no . . . . C24 C25 C30 C29 -177.3(9) no . . . . C26 C25 C30 C21 -178.5(9) no . . . . C26 C25 C30 C29 1.6(14) no . . . . C30 C25 C26 C27 1.6(16) no . . . . C30 C25 C26 C32 -179.1(9) no . . . . C25 C26 C27 C28 -2.6(15) no . . . . C25 C26 C32 C31 -0.2(12) no . . . . C27 C26 C32 C31 178.9(11) no . . . . C32 C26 C27 C28 178.4(10) no . . . . C26 C27 C28 C29 0.4(15) no . . . . C27 C28 C29 S2 -170.3(8) no . . . . C27 C28 C29 C30 2.9(15) no . . . . S2 C29 C30 C21 -10.9(15) no . . . . S2 C29 C30 C25 168.9(6) no . . . . C28 C29 C30 C21 176.4(9) no . . . . C28 C29 C30 C25 -3.7(13) no . . . . C24 C31 C32 C26 0.4(11) no . . . . S2 C33 C34 C35 178.1(8) no . . . . S2 C33 C38 C37 -178.3(8) no . . . . C34 C33 C38 C37 -0.6(18) no . . . . C38 C33 C34 C35 0.6(18) no . . . . C33 C34 C35 C36 -1.3(19) no . . . . C34 C35 C36 C37 2(2) no . . . . C35 C36 C37 C38 -2(3) no . . . . C36 C37 C38 C33 1(2) no . . . . Br3 C41 C42 C43 178.3(7) no . . . . Br3 C41 C50 C45 -176.7(6) no . . . . Br3 C41 C50 C49 3.5(14) no . . . . C42 C41 C50 C45 3.6(13) no . . . . C42 C41 C50 C49 -176.2(9) no . . . . C50 C41 C42 C43 -1.9(15) no . . . . C41 C42 C43 C44 -1.9(15) no . . . . C42 C43 C44 C45 3.7(15) no . . . . C42 C43 C44 C51 -179.0(9) no . . . . C43 C44 C45 C46 177.4(9) no . . . . C43 C44 C45 C50 -1.9(15) no . . . . C43 C44 C51 C52 179.9(11) no . . . . C45 C44 C51 C52 -2.6(11) no . . . . C51 C44 C45 C46 -0.5(11) no . . . . C51 C44 C45 C50 -179.8(8) no . . . . C44 C45 C46 C47 -177.7(9) no . . . . C44 C45 C46 C52 3.4(12) no . . . . C44 C45 C50 C41 -1.8(14) no . . . . C44 C45 C50 C49 178.1(9) no . . . . C46 C45 C50 C41 179.0(9) no . . . . C46 C45 C50 C49 -1.2(14) no . . . . C50 C45 C46 C47 1.6(15) no . . . . C50 C45 C46 C52 -177.3(8) no . . . . C45 C46 C47 C48 0.4(15) no . . . . C45 C46 C52 C51 -4.8(11) no . . . . C47 C46 C52 C51 176.5(11) no . . . . C52 C46 C47 C48 179.0(10) no . . . . C46 C47 C48 C49 -2.9(15) no . . . . C47 C48 C49 S3 -174.4(8) no . . . . C47 C48 C49 C50 3.3(14) no . . . . S3 C49 C50 C41 -4.0(14) no . . . . S3 C49 C50 C45 176.2(6) no . . . . C48 C49 C50 C41 178.6(8) no . . . . C48 C49 C50 C45 -1.2(12) no . . . . C44 C51 C52 C46 4.4(11) no . . . . S3 C53 C54 C55 175.1(6) no . . . . S3 C53 C58 C57 -176.4(5) no . . . . C54 C53 C58 C57 -0.4(12) no . . . . C58 C53 C54 C55 -0.9(12) no . . . . C53 C54 C55 C56 1.6(15) no . . . . C54 C55 C56 C57 -0.8(16) no . . . . C55 C56 C57 C58 -0.6(15) no . . . . C56 C57 C58 C53 1.1(14) no . . . . loop_ _geom_contact_atom_site_label_1 _geom_contact_atom_site_label_2 _geom_contact_distance _geom_contact_publ_flag _geom_contact_site_symmetry_1 _geom_contact_site_symmetry_2 Ag1 C8 3.436(12) no . . Ag1 C28 3.358(13) no . . Ag1 C48 3.549(9) no . . Ag1 C54 3.592(13) no . . Br1 S1 3.261(3) no . . Br1 C9 3.486(7) no . . Br1 C13 3.520(10) no . . Br2 S2 3.282(3) no . . Br2 C29 3.502(7) no . . Br3 S3 3.261(4) no . . Br3 C49 3.482(9) no . . S1 C1 3.402(12) no . . S2 C21 3.431(13) no . . S2 C48 3.295(10) no . . S3 C28 3.434(11) no . . S3 C41 3.412(12) no . . F1 O1 2.914(13) no . . F1 O3 2.94(3) no . . F1 C47 3.38(2) no . . F1 C48 3.230(19) no . . F2 O2 2.902(16) no . . F2 O3 2.914(16) no . . F3 O1 2.984(14) no . . F3 O2 2.88(3) no . . F4 O2 2.996(17) no . . F4 O3 3.580(19) no . . F5 O1 2.92(2) no . . F5 C47 3.07(3) no . . F5 C48 3.07(3) no . . O1 C8 3.419(13) no . . O1 C54 3.462(13) no . . O2 C7 3.328(15) no . . O2 C8 3.546(14) no . . C1 C4 2.790(16) no . . C2 C5 2.734(10) no . . C3 C6 3.596(12) no . . C3 C10 2.888(17) no . . C5 C8 2.731(16) no . . C6 C9 2.819(17) no . . C7 C10 2.886(11) no . . C8 C13 3.577(16) no . . C9 C14 3.031(18) no . . C13 C16 2.758(18) no . . C14 C17 2.74(2) no . . C15 C18 2.775(17) no . . C21 C24 2.785(17) no . . C21 C46 3.555(15) no . . C22 C25 2.711(11) no . . C23 C30 2.875(17) no . . C25 C28 2.733(16) no . . C26 C29 2.821(17) no . . C26 C41 3.496(15) no . . C27 C30 2.898(10) no . . C28 C33 3.565(14) no . . C28 C34 3.500(15) no . . C28 C49 3.599(14) no . . C29 C34 3.272(15) no . . C29 C48 3.590(15) no . . C29 C49 3.406(14) no . . C33 C36 2.748(17) no . . C34 C37 2.740(16) no . . C35 C38 2.773(16) no . . C41 C44 2.807(11) no . . C42 C45 2.735(14) no . . C43 C50 2.863(16) no . . C45 C48 2.747(17) no . . C46 C49 2.824(11) no . . C47 C50 2.885(12) no . . C48 C53 3.376(11) no . . C49 C58 3.226(14) no . . C53 C56 2.757(19) no . . C54 C57 2.777(19) no . . C55 C58 2.76(3) no . . Br1 C42 3.590(11) no . 2_766 Br3 Br3 3.585(3) no . 2_766 Br3 S3 3.269(3) no . 2_766 S3 Br3 3.269(3) no . 2_766 F1 C2 3.366(14) no . 1_445 F1 C56 3.574(17) no . 2_756 F1 C57 3.563(18) no . 2_756 F2 C2 3.207(17) no . 1_445 F2 C3 3.258(15) no . 1_445 F2 C12 3.417(19) no . 2_755 F2 C16 3.52(3) no . 1_545 F2 C17 3.45(3) no . 1_545 F3 C12 3.54(3) no . 2_755 F3 C37 3.27(2) no . 2_655 F4 C2 3.37(2) no . 1_445 F4 C3 3.462(19) no . 1_445 F4 C11 3.07(2) no . 2_755 F4 C12 3.07(3) no . 2_755 F5 C37 3.59(2) no . 2_655 F6 C2 3.46(3) no . 1_445 F6 C56 3.58(4) no . 2_756 F6 C57 3.13(3) no . 2_756 O2 C12 3.441(12) no . 2_755 O2 C22 3.398(14) no . 1_655 O3 C17 3.43(3) no . 1_545 O3 C23 3.439(19) no . 1_655 O3 C57 3.31(3) no . 2_756 C2 F1 3.366(14) no . 1_665 C2 F2 3.207(17) no . 1_665 C2 F4 3.37(2) no . 1_665 C2 F6 3.46(3) no . 1_665 C2 C26 3.409(16) no . 1_655 C3 F2 3.258(15) no . 1_665 C3 F4 3.462(19) no . 1_665 C4 C30 3.560(15) no . 1_655 C10 C24 3.546(15) no . 1_655 C11 F4 3.07(2) no . 2_755 C12 F2 3.417(19) no . 2_755 C12 F3 3.54(3) no . 2_755 C12 F4 3.07(3) no . 2_755 C12 O2 3.441(12) no . 2_755 C16 F2 3.52(3) no . 1_565 C17 F2 3.45(3) no . 1_565 C17 O3 3.43(3) no . 1_565 C17 C52 3.502(12) no . 1_665 C22 O2 3.398(14) no . 1_455 C23 O3 3.439(19) no . 1_455 C24 C10 3.546(15) no . 1_455 C26 C2 3.409(16) no . 1_455 C30 C4 3.560(15) no . 1_455 C37 F3 3.27(2) no . 2_655 C37 F5 3.59(2) no . 2_655 C42 Br1 3.590(11) no . 2_766 C52 C17 3.502(12) no . 1_445 C56 F1 3.574(17) no . 2_756 C56 F6 3.58(4) no . 2_756 C57 F1 3.563(18) no . 2_756 C57 F6 3.13(3) no . 2_756 C57 O3 3.31(3) no . 2_756 Ag1 H8 2.7998 no . . Ag1 H28 2.7762 no . . Ag1 H48 3.0344 no . . Ag1 H54 2.9397 no . . Br1 H2 2.7760 no . . Br2 H22 2.7792 no . . Br2 H38 3.4041 no . . Br2 H47 3.5965 no . . Br3 H27 3.4794 no . . Br3 H32B 3.3878 no . . Br3 H42 2.7705 no . . Br3 H58 3.2828 no . . S1 H8 2.7333 no . . S1 H14 2.9157 no . . S1 H18 2.7888 no . . S2 H28 2.7394 no . . S2 H34 2.9360 no . . S2 H38 2.7649 no . . S2 H48 3.1433 no . . S3 H28 3.2867 no . . S3 H48 2.7392 no . . S3 H54 2.8317 no . . S3 H58 2.8714 no . . S4 H8 3.5221 no . . S4 H48 3.5475 no . . F1 H47 2.8949 no . . F1 H48 2.5518 no . . F5 H47 2.4745 no . . F5 H48 2.4507 no . . F6 H48 3.4236 no . . O1 H8 2.8963 no . . O1 H48 2.7386 no . . O1 H54 2.7929 no . . O2 H7 3.0408 no . . O2 H8 3.4053 no . . O3 H54 3.3344 no . . C1 H3 3.2864 no . . C3 H11A 2.9167 no . . C3 H11B 2.9184 no . . C4 H2 3.2409 no . . C4 H12A 3.0923 no . . C4 H12B 3.0820 no . . C5 H3 3.2493 no . . C5 H7 3.2721 no . . C5 H11A 3.0409 no . . C5 H11B 3.0286 no . . C5 H12A 3.0349 no . . C5 H12B 3.0310 no . . C6 H8 3.2287 no . . C6 H11A 3.0992 no . . C6 H11B 3.0890 no . . C7 H12A 2.9299 no . . C7 H12B 2.9362 no . . C8 H14 3.0414 no . . C9 H7 3.3123 no . . C9 H14 2.5635 no . . C10 H2 3.3095 no . . C10 H8 3.2911 no . . C10 H14 3.0157 no . . C11 H3 2.8443 no . . C12 H7 2.8728 no . . C13 H8 3.5342 no . . C13 H15 3.2631 no . . C13 H17 3.2633 no . . C13 H28 3.4997 no . . C13 H34 3.2694 no . . C14 H16 3.2310 no . . C14 H18 3.2557 no . . C14 H34 3.4963 no . . C14 H35 3.5830 no . . C15 H17 3.2270 no . . C15 H35 3.1698 no . . C16 H14 3.2319 no . . C16 H18 3.2435 no . . C16 H34 3.5358 no . . C16 H35 3.4087 no . . C17 H15 3.2266 no . . C17 H28 3.5987 no . . C17 H34 3.2779 no . . C18 H14 3.2489 no . . C18 H16 3.2454 no . . C18 H28 2.8942 no . . C18 H34 3.1499 no . . C21 H23 3.2789 no . . C21 H52B 3.2953 no . . C22 H51A 3.4282 no . . C22 H52B 2.9717 no . . C23 H31A 2.9666 no . . C23 H31B 2.9398 no . . C23 H51A 3.1788 no . . C24 H22 3.2114 no . . C24 H32A 3.0955 no . . C24 H32B 3.0904 no . . C25 H23 3.2605 no . . C25 H27 3.2879 no . . C25 H31A 3.0507 no . . C25 H31B 3.0451 no . . C25 H32A 3.0473 no . . C25 H32B 3.0449 no . . C26 H28 3.2375 no . . C26 H31A 3.0882 no . . C26 H31B 3.0831 no . . C27 H32A 2.9177 no . . C27 H32B 2.9282 no . . C28 H18 3.3541 no . . C28 H34 2.8417 no . . C29 H27 3.3349 no . . C29 H34 2.9625 no . . C30 H22 3.2991 no . . C30 H28 3.3002 no . . C31 H23 2.8859 no . . C32 H27 2.8693 no . . C33 H8 3.5430 no . . C33 H28 3.4232 no . . C33 H35 3.2404 no . . C33 H37 3.2135 no . . C34 H28 3.2161 no . . C34 H36 3.2344 no . . C34 H38 3.2710 no . . C35 H37 3.2282 no . . C36 H34 3.2376 no . . C36 H38 3.2733 no . . C37 H35 3.2293 no . . C38 H34 3.2599 no . . C38 H36 3.2728 no . . C41 H32B 3.2682 no . . C41 H43 3.3053 no . . C41 H58 3.2933 no . . C42 H31A 3.2368 no . . C42 H32B 3.0535 no . . C43 H31A 3.1003 no . . C43 H51A 2.9352 no . . C43 H51B 2.9362 no . . C44 H42 3.2386 no . . C44 H52A 3.1268 no . . C44 H52B 3.0682 no . . C45 H43 3.2441 no . . C45 H47 3.2657 no . . C45 H51A 3.0474 no . . C45 H51B 3.0155 no . . C45 H52A 3.0647 no . . C45 H52B 3.0049 no . . C46 H48 3.2302 no . . C46 H51A 3.1205 no . . C46 H51B 3.0620 no . . C47 H52A 2.9165 no . . C47 H52B 2.9509 no . . C49 H47 3.3167 no . . C49 H58 2.9838 no . . C50 H42 3.2943 no . . C50 H48 3.3220 no . . C50 H58 3.2003 no . . C51 H43 2.8630 no . . C52 H47 2.8629 no . . C53 H48 3.2177 no . . C53 H55 3.2423 no . . C53 H57 3.2715 no . . C54 H56 3.2380 no . . C54 H58 3.2710 no . . C55 H57 3.2378 no . . C56 H54 3.2378 no . . C56 H58 3.2602 no . . C57 H55 3.2382 no . . C58 H54 3.2741 no . . C58 H56 3.2555 no . . C59 H48 3.3072 no . . H2 H3 2.3626 no . . H3 H11A 2.9556 no . . H3 H11B 2.9765 no . . H7 H8 2.3379 no . . H7 H12A 2.9862 no . . H7 H12B 2.9976 no . . H8 H14 3.3059 no . . H11A H12A 2.7663 no . . H11A H12B 2.2540 no . . H11B H12A 2.2540 no . . H11B H12B 2.7736 no . . H14 H15 2.3296 no . . H15 H16 2.3257 no . . H15 H35 3.2510 no . . H16 H17 2.2791 no . . H17 H18 2.3647 no . . H18 H27 3.4145 no . . H18 H28 2.5001 no . . H18 H34 3.5173 no . . H22 H23 2.3221 no . . H22 H51A 3.4677 no . . H22 H52B 2.7974 no . . H23 H31A 3.0286 no . . H23 H31B 2.9883 no . . H23 H51A 3.0685 no . . H27 H28 2.3736 no . . H27 H32A 2.9671 no . . H27 H32B 2.9988 no . . H28 H34 2.4920 no . . H31A H32A 2.7491 no . . H31A H32B 2.2306 no . . H31A H42 3.2938 no . . H31A H43 3.1020 no . . H31B H32A 2.2305 no . . H31B H32B 2.7526 no . . H32B H42 2.8862 no . . H34 H35 2.3032 no . . H35 H36 2.3324 no . . H36 H37 2.3177 no . . H37 H38 2.3490 no . . H42 H43 2.3684 no . . H43 H51A 2.9895 no . . H43 H51B 2.9833 no . . H47 H48 2.3436 no . . H47 H52A 2.9490 no . . H47 H52B 3.0206 no . . H51A H52A 2.7375 no . . H51A H52B 2.2412 no . . H51B H52A 2.2413 no . . H51B H52B 2.7786 no . . H54 H55 2.3337 no . . H55 H56 2.2903 no . . H56 H57 2.3365 no . . H57 H58 2.3485 no . . Br1 H31B 3.1198 no . 1_655 Br1 H32A 3.0109 no . 1_655 Br1 H42 2.9080 no . 2_766 Br1 H43 3.2995 no . 2_766 Br1 H47 3.0003 no . 1_665 Br1 H52A 3.1284 no . 1_665 Br2 H11A 3.2043 no . 1_455 Br2 H12B 3.0499 no . 1_455 Br2 H37 3.0896 no . 2_655 Br3 H18 2.9488 no . 2_766 S1 H31B 3.2312 no . 1_655 S1 H42 3.5717 no . 2_766 S4 H16 3.5208 no . 1_545 S4 H22 3.4219 no . 1_655 S4 H23 3.0998 no . 1_655 S4 H57 3.5770 no . 2_756 F1 H2 2.5868 no . 1_445 F1 H56 2.9661 no . 2_756 F1 H57 2.9555 no . 2_756 F2 H2 2.6750 no . 1_445 F2 H3 2.7767 no . 1_445 F2 H11B 3.0459 no . 2_755 F2 H12A 2.6417 no . 2_755 F2 H16 3.1039 no . 1_545 F2 H17 2.9552 no . 1_545 F3 H11A 3.4372 no . 2_755 F3 H11B 3.3968 no . 2_755 F3 H12A 3.2413 no . 2_755 F3 H12B 3.3069 no . 2_755 F3 H37 2.9161 no . 2_655 F4 H2 3.0127 no . 1_445 F4 H3 3.1726 no . 1_445 F4 H11A 3.1813 no . 2_755 F4 H11B 2.5809 no . 2_755 F4 H12A 2.5828 no . 2_755 F4 H12B 3.2018 no . 2_755 F4 H37 3.4799 no . 2_655 F5 H2 3.1645 no . 1_445 F5 H37 2.9407 no . 2_655 F6 H2 2.6199 no . 1_445 F6 H17 3.0356 no . 1_545 F6 H56 3.2507 no . 2_756 F6 H57 2.3470 no . 2_756 O1 H23 2.9950 no . 1_655 O2 H12A 2.8350 no . 2_755 O2 H12B 3.1271 no . 2_755 O2 H16 2.7531 no . 1_545 O2 H22 2.6414 no . 1_655 O2 H23 3.2001 no . 1_655 O3 H16 3.2789 no . 1_545 O3 H17 2.6497 no . 1_545 O3 H22 3.1839 no . 1_655 O3 H23 2.7429 no . 1_655 O3 H51A 2.8930 no . 1_655 O3 H57 2.3787 no . 2_756 C1 H31B 3.1777 no . 1_655 C1 H32A 3.2754 no . 1_655 C1 H36 2.8041 no . 2_765 C2 H32A 3.3699 no . 1_655 C2 H36 3.1108 no . 2_765 C3 H11B 3.3689 no . 2_865 C3 H34 3.3864 no . 1_655 C3 H36 3.4235 no . 2_765 C4 H35 3.2373 no . 2_765 C4 H36 3.4477 no . 2_765 C5 H35 3.1244 no . 2_765 C5 H36 3.1887 no . 2_765 C6 H15 3.5588 no . 2_765 C6 H35 3.2211 no . 2_765 C7 H15 3.0426 no . 2_765 C8 H15 3.5469 no . 2_765 C9 H23 3.5375 no . 1_655 C9 H31B 3.4939 no . 1_655 C10 H31B 3.3935 no . 1_655 C10 H36 2.9118 no . 2_765 C11 H35 3.3993 no . 2_765 C12 H16 3.3754 no . 2_765 C12 H35 3.3986 no . 2_765 C13 H52A 3.5736 no . 1_665 C14 H36 3.2773 no . 2_765 C16 H12A 3.1399 no . 2_765 C16 H52B 3.0915 no . 1_665 C17 H52A 3.2723 no . 1_665 C17 H52B 2.9630 no . 1_665 C18 H52A 3.0935 no . 1_665 C18 H52B 3.4605 no . 1_665 C21 H11A 3.3735 no . 1_455 C21 H12B 3.4838 no . 1_455 C23 H54 3.5784 no . 1_455 C26 H2 3.3938 no . 1_455 C27 H2 3.4345 no . 1_455 C28 H3 3.4813 no . 1_455 C29 H3 3.5691 no . 1_455 C29 H11A 3.5866 no . 1_455 C30 H11A 3.5229 no . 1_455 C31 H32B 3.4055 no . 2_666 C32 H31A 3.3438 no . 2_666 C33 H11A 2.8691 no . 1_455 C34 H3 2.9834 no . 1_455 C34 H11A 3.0422 no . 1_455 C35 H3 3.4028 no . 1_455 C35 H11A 3.3793 no . 1_455 C35 H11B 3.4857 no . 1_455 C36 H11A 3.5824 no . 1_455 C36 H14 3.2002 no . 2_765 C37 H11A 3.4183 no . 1_455 C38 H11A 3.0912 no . 1_455 C38 H38 3.4275 no . 2_655 C41 H51B 3.0605 no . 2_656 C41 H52A 3.5530 no . 2_656 C42 H51B 3.2558 no . 2_656 C42 H52A 2.9703 no . 2_656 C43 H51B 3.3690 no . 2_656 C43 H52A 3.1641 no . 2_656 C43 H55 2.8936 no . 1_455 C44 H51B 3.2952 no . 2_656 C44 H55 3.2903 no . 1_455 C45 H51B 3.0312 no . 2_656 C46 H43 3.5112 no . 2_656 C47 H56 3.5969 no . 2_756 C48 H56 3.3192 no . 2_756 C50 H51B 2.9179 no . 2_656 C51 H55 3.2846 no . 1_455 C51 H58 3.4235 no . 2_656 C52 H17 3.5829 no . 1_445 C53 H27 3.4066 no . 2_766 C54 H23 3.5105 no . 1_655 C55 H31A 3.4022 no . 1_655 C55 H32A 3.3721 no . 2_766 C55 H43 3.0025 no . 1_655 C55 H51A 3.4792 no . 1_655 C56 H32A 3.4405 no . 2_766 C56 H43 3.3305 no . 1_655 C57 H27 3.2185 no . 2_766 C58 H27 2.9779 no . 2_766 C58 H51B 3.4880 no . 2_656 C59 H2 3.1707 no . 1_445 C59 H12A 3.3574 no . 2_755 C59 H57 3.5391 no . 2_756 H2 F1 2.5868 no . 1_665 H2 F2 2.6750 no . 1_665 H2 F4 3.0127 no . 1_665 H2 F5 3.1645 no . 1_665 H2 F6 2.6199 no . 1_665 H2 C26 3.3938 no . 1_655 H2 C27 3.4345 no . 1_655 H2 C59 3.1707 no . 1_665 H2 H27 3.5319 no . 1_655 H2 H32A 3.1211 no . 1_655 H3 F2 2.7767 no . 1_665 H3 F4 3.1726 no . 1_665 H3 C28 3.4813 no . 1_655 H3 C29 3.5691 no . 1_655 H3 C34 2.9834 no . 1_655 H3 C35 3.4028 no . 1_655 H3 H11B 2.9713 no . 2_865 H3 H34 2.5708 no . 1_655 H3 H35 3.3225 no . 1_655 H7 H12B 3.5270 no . 2_755 H7 H15 2.8688 no . 2_765 H7 H16 3.3863 no . 2_765 H11A Br2 3.2043 no . 1_655 H11A F3 3.4372 no . 2_755 H11A F4 3.1813 no . 2_755 H11A C21 3.3735 no . 1_655 H11A C29 3.5866 no . 1_655 H11A C30 3.5229 no . 1_655 H11A C33 2.8691 no . 1_655 H11A C34 3.0422 no . 1_655 H11A C35 3.3793 no . 1_655 H11A C36 3.5824 no . 1_655 H11A C37 3.4183 no . 1_655 H11A C38 3.0912 no . 1_655 H11A H34 3.4540 no . 1_655 H11A H38 3.5331 no . 1_655 H11B F2 3.0459 no . 2_755 H11B F3 3.3968 no . 2_755 H11B F4 2.5809 no . 2_755 H11B C3 3.3689 no . 2_865 H11B C35 3.4857 no . 1_655 H11B H3 2.9713 no . 2_865 H11B H11B 3.2593 no . 2_865 H11B H35 3.0752 no . 2_765 H12A F2 2.6417 no . 2_755 H12A F3 3.2413 no . 2_755 H12A F4 2.5828 no . 2_755 H12A O2 2.8350 no . 2_755 H12A C16 3.1399 no . 2_765 H12A C59 3.3574 no . 2_755 H12A H15 3.5872 no . 2_765 H12A H16 2.4833 no . 2_765 H12A H35 3.0857 no . 2_765 H12B Br2 3.0499 no . 1_655 H12B F3 3.3069 no . 2_755 H12B F4 3.2018 no . 2_755 H12B O2 3.1271 no . 2_755 H12B C21 3.4838 no . 1_655 H12B H7 3.5270 no . 2_755 H12B H22 3.5374 no . 1_655 H14 C36 3.2002 no . 2_765 H14 H36 2.6588 no . 2_765 H15 C6 3.5588 no . 2_765 H15 C7 3.0426 no . 2_765 H15 C8 3.5469 no . 2_765 H15 H7 2.8688 no . 2_765 H15 H12A 3.5872 no . 2_765 H16 S4 3.5208 no . 1_565 H16 F2 3.1039 no . 1_565 H16 O2 2.7531 no . 1_565 H16 O3 3.2789 no . 1_565 H16 C12 3.3754 no . 2_765 H16 H7 3.3863 no . 2_765 H16 H12A 2.4833 no . 2_765 H16 H22 3.0109 no . 1_665 H16 H52B 3.2818 no . 1_665 H17 F2 2.9552 no . 1_565 H17 F6 3.0356 no . 1_565 H17 O3 2.6497 no . 1_565 H17 C52 3.5829 no . 1_665 H17 H51A 3.3144 no . 1_665 H17 H52A 3.4955 no . 1_665 H17 H52B 3.0970 no . 1_665 H17 H57 2.9994 no . 2_766 H17 H58 3.3644 no . 2_766 H18 Br3 2.9488 no . 2_766 H18 H42 3.5193 no . 2_766 H18 H52A 3.1892 no . 1_665 H18 H58 3.3659 no . 2_766 H22 S4 3.4219 no . 1_455 H22 O2 2.6414 no . 1_455 H22 O3 3.1839 no . 1_455 H22 H12B 3.5374 no . 1_455 H22 H16 3.0109 no . 1_445 H23 S4 3.0998 no . 1_455 H23 O1 2.9950 no . 1_455 H23 O2 3.2001 no . 1_455 H23 O3 2.7429 no . 1_455 H23 C9 3.5375 no . 1_455 H23 C54 3.5105 no . 1_455 H23 H54 2.7490 no . 1_455 H23 H55 3.2538 no . 1_455 H27 C53 3.4066 no . 2_766 H27 C57 3.2185 no . 2_766 H27 C58 2.9779 no . 2_766 H27 H2 3.5319 no . 1_455 H27 H57 3.4886 no . 2_766 H27 H58 3.0909 no . 2_766 H31A C32 3.3438 no . 2_666 H31A C55 3.4022 no . 1_455 H31A H31A 3.4094 no . 2_666 H31A H32A 3.2106 no . 2_666 H31A H32B 2.8172 no . 2_666 H31A H54 3.2836 no . 1_455 H31A H55 2.8714 no . 1_455 H31B Br1 3.1198 no . 1_455 H31B S1 3.2312 no . 1_455 H31B C1 3.1777 no . 1_455 H31B C9 3.4939 no . 1_455 H31B C10 3.3935 no . 1_455 H31B H32B 3.2204 no . 2_666 H31B H42 3.0427 no . 2_666 H31B H54 3.4247 no . 1_455 H32A Br1 3.0109 no . 1_455 H32A C1 3.2754 no . 1_455 H32A C2 3.3699 no . 1_455 H32A C55 3.3721 no . 2_766 H32A C56 3.4405 no . 2_766 H32A H2 3.1211 no . 1_455 H32A H31A 3.2106 no . 2_666 H32A H43 3.5169 no . 2_666 H32A H55 3.4647 no . 2_766 H32A H56 3.5881 no . 2_766 H32B C31 3.4055 no . 2_666 H32B H31A 2.8172 no . 2_666 H32B H31B 3.2204 no . 2_666 H34 C3 3.3864 no . 1_455 H34 H3 2.5708 no . 1_455 H34 H11A 3.4540 no . 1_455 H35 C4 3.2373 no . 2_765 H35 C5 3.1244 no . 2_765 H35 C6 3.2211 no . 2_765 H35 C11 3.3993 no . 2_765 H35 C12 3.3986 no . 2_765 H35 H3 3.3225 no . 1_455 H35 H11B 3.0752 no . 2_765 H35 H12A 3.0857 no . 2_765 H36 C1 2.8041 no . 2_765 H36 C2 3.1108 no . 2_765 H36 C3 3.4235 no . 2_765 H36 C4 3.4477 no . 2_765 H36 C5 3.1887 no . 2_765 H36 C10 2.9118 no . 2_765 H36 C14 3.2773 no . 2_765 H36 H14 2.6588 no . 2_765 H37 Br2 3.0896 no . 2_655 H37 F3 2.9161 no . 2_655 H37 F4 3.4799 no . 2_655 H37 F5 2.9407 no . 2_655 H37 H38 3.4537 no . 2_655 H37 H47 3.3772 no . 2_655 H38 C38 3.4275 no . 2_655 H38 H11A 3.5331 no . 1_455 H38 H37 3.4537 no . 2_655 H38 H38 2.6370 no . 2_655 H42 Br1 2.9080 no . 2_766 H42 S1 3.5717 no . 2_766 H42 H18 3.5193 no . 2_766 H42 H31B 3.0427 no . 2_666 H42 H52A 2.9952 no . 2_656 H43 Br1 3.2995 no . 2_766 H43 C46 3.5112 no . 2_656 H43 C55 3.0025 no . 1_455 H43 C56 3.3305 no . 1_455 H43 H32A 3.5169 no . 2_666 H43 H52A 3.2910 no . 2_656 H43 H55 2.2508 no . 1_455 H43 H56 2.9342 no . 1_455 H47 Br1 3.0003 no . 1_445 H47 H37 3.3772 no . 2_655 H48 H56 3.1674 no . 2_756 H51A O3 2.8930 no . 1_455 H51A C55 3.4792 no . 1_455 H51A H17 3.3144 no . 1_445 H51A H55 2.6974 no . 1_455 H51A H57 3.4571 no . 2_656 H51A H58 3.2639 no . 2_656 H51B C41 3.0605 no . 2_656 H51B C42 3.2558 no . 2_656 H51B C43 3.3690 no . 2_656 H51B C44 3.2952 no . 2_656 H51B C45 3.0312 no . 2_656 H51B C50 2.9179 no . 2_656 H51B C58 3.4880 no . 2_656 H51B H55 3.4841 no . 1_455 H51B H58 2.7137 no . 2_656 H52A Br1 3.1284 no . 1_445 H52A C13 3.5736 no . 1_445 H52A C17 3.2723 no . 1_445 H52A C18 3.0935 no . 1_445 H52A C41 3.5530 no . 2_656 H52A C42 2.9703 no . 2_656 H52A C43 3.1641 no . 2_656 H52A H17 3.4955 no . 1_445 H52A H18 3.1892 no . 1_445 H52A H42 2.9952 no . 2_656 H52A H43 3.2910 no . 2_656 H52B C16 3.0915 no . 1_445 H52B C17 2.9630 no . 1_445 H52B C18 3.4605 no . 1_445 H52B H16 3.2818 no . 1_445 H52B H17 3.0970 no . 1_445 H54 C23 3.5784 no . 1_655 H54 H23 2.7490 no . 1_655 H54 H31A 3.2836 no . 1_655 H54 H31B 3.4247 no . 1_655 H55 C43 2.8936 no . 1_655 H55 C44 3.2903 no . 1_655 H55 C51 3.2846 no . 1_655 H55 H23 3.2538 no . 1_655 H55 H31A 2.8714 no . 1_655 H55 H32A 3.4647 no . 2_766 H55 H43 2.2508 no . 1_655 H55 H51A 2.6974 no . 1_655 H55 H51B 3.4841 no . 1_655 H56 F1 2.9661 no . 2_756 H56 F6 3.2507 no . 2_756 H56 C47 3.5969 no . 2_756 H56 C48 3.3192 no . 2_756 H56 H32A 3.5881 no . 2_766 H56 H43 2.9342 no . 1_655 H56 H48 3.1674 no . 2_756 H57 S4 3.5770 no . 2_756 H57 F1 2.9555 no . 2_756 H57 F6 2.3470 no . 2_756 H57 O3 2.3787 no . 2_756 H57 C59 3.5391 no . 2_756 H57 H17 2.9994 no . 2_766 H57 H27 3.4886 no . 2_766 H57 H51A 3.4571 no . 2_656 H58 C51 3.4235 no . 2_656 H58 H17 3.3644 no . 2_766 H58 H18 3.3659 no . 2_766 H58 H27 3.0909 no . 2_766 H58 H51A 3.2639 no . 2_656 H58 H51B 2.7137 no . 2_656 #============================================================================== #============================================================================== # Additional structures and associated data_? identifiers # should be added at this point if there is more than one # structure analysis in the CIF. #============================================================================== # End of CIF #============================================================================== # Attachment '- 5.cif' #============================================================================== data_fk281B _database_code_depnum_ccdc_archive 'CCDC 889484' #TrackingRef '- 5.cif' #============================================================================== # CHEMICAL DATA _chemical_formula_sum 'C37 H26 Ag Br2 F3 O3 S Se2' _chemical_formula_moiety 'C37 H26 Ag Br2 F3 O3 S Se2' _chemical_formula_weight 1033.26 _chemical_melting_point ? #============================================================================== # CRYSTAL DATA _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' _symmetry_space_group_name_Hall '-P 1' _symmetry_Int_Tables_number 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +X,+Y,+Z 2 -X,-Y,-Z #------------------------------------------------------------------------------ _cell_length_a 10.243(4) _cell_length_b 12.025(5) _cell_length_c 14.203(5) _cell_angle_alpha 102.793(8) _cell_angle_beta 94.284(7) _cell_angle_gamma 90.985(5) _cell_volume 1700.2(11) _cell_formula_units_Z 2 _cell_measurement_reflns_used 5032 _cell_measurement_theta_min 2.00 _cell_measurement_theta_max 25.35 _cell_measurement_temperature 93 #------------------------------------------------------------------------------ _exptl_crystal_description prism _exptl_crystal_colour colorless _exptl_crystal_size_max 0.120 _exptl_crystal_size_mid 0.020 _exptl_crystal_size_min 0.020 _exptl_crystal_density_diffrn 2.018 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1000.00 _exptl_absorpt_coefficient_mu 5.206 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details 'REQAB (Rigaku, 1998)' _exptl_absorpt_correction_T_min 0.750 _exptl_absorpt_correction_T_max 0.901 #============================================================================== # EXPERIMENTAL DATA _diffrn_ambient_temperature 93 _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.71075 _diffrn_measurement_device_type 'Rigaku Saturn70' _diffrn_measurement_method \w _diffrn_detector_area_resol_mean 29.257 _diffrn_reflns_number 17265 _diffrn_reflns_av_R_equivalents 0.0363 _diffrn_reflns_theta_max 25.37 _diffrn_reflns_theta_full 25.37 _diffrn_measured_fraction_theta_max 0.990 _diffrn_measured_fraction_theta_full 0.990 _diffrn_reflns_limit_h_min -12 _diffrn_reflns_limit_h_max 12 _diffrn_reflns_limit_k_min -14 _diffrn_reflns_limit_k_max 13 _diffrn_reflns_limit_l_min -17 _diffrn_reflns_limit_l_max 16 _diffrn_standards_number 0 _diffrn_standards_interval_count . _diffrn_standards_decay_% ? #============================================================================== # REFINEMENT DATA _refine_special_details ; Refinement was performed using all reflections. The weighted R-factor (wR) and goodness of fit (S) are based on F^2^. R-factor (gt) are based on F. The threshold expression of F^2^ > 2.0 sigma(F^2^) is used only for calculating R-factor (gt). ; _reflns_number_total 6192 _reflns_number_gt 5677 _reflns_threshold_expression F^2^>2.0\s(F^2^) _refine_ls_structure_factor_coef Fsqd _refine_ls_R_factor_gt 0.0421 _refine_ls_wR_factor_ref 0.0890 _refine_ls_number_restraints 0 _refine_ls_hydrogen_treatment constr _refine_ls_number_reflns 6192 _refine_ls_number_parameters 442 _refine_ls_goodness_of_fit_ref 1.100 _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'w = 1/[\s^2^(Fo^2^)+(0.0279P)^2^+4.8384P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _refine_ls_shift/su_max 0.001 _refine_diff_density_max 1.390 _refine_diff_density_min -0.640 _refine_ls_extinction_method none _refine_ls_extinction_coef ? 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 for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; H H 0.0000 0.0000 ; International Tables for Crystallography (1992, Vol. C, Table 6.1.1.4) ; Ag Ag -0.8971 1.1015 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; Br Br -0.2901 2.4595 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; F F 0.0171 0.0103 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; O O 0.0106 0.0060 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; S S 0.1246 0.1234 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; Se Se -0.0929 2.2259 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; #============================================================================== # ATOMIC COORDINATES AND THERMAL PARAMETERS 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 0.20772(4) 0.00785(3) 0.72326(3) 0.02977(11) Uani 1.0 2 d . . . Br1 Br -0.09391(6) -0.05605(4) 0.73338(4) 0.03737(15) Uani 1.0 2 d . . . Br2 Br 0.51069(6) -0.08006(5) 0.67981(4) 0.03782(15) Uani 1.0 2 d . . . Se1 Se 0.04346(5) 0.10894(4) 0.62482(3) 0.02379(12) Uani 1.0 2 d . . . Se2 Se 0.39185(5) 0.06710(4) 0.86191(3) 0.02545(13) Uani 1.0 2 d . . . S1 S 0.21312(12) -0.26640(11) 0.74194(9) 0.0271(3) Uani 1.0 2 d . . . F1 F 0.3753(4) -0.3795(4) 0.6256(3) 0.0594(11) Uani 1.0 2 d . . . F2 F 0.2835(4) -0.4771(3) 0.7167(3) 0.0565(10) Uani 1.0 2 d . . . F3 F 0.1713(4) -0.4392(3) 0.5942(3) 0.0527(10) Uani 1.0 2 d . . . O1 O 0.1907(4) -0.1947(3) 0.6726(3) 0.0285(8) Uani 1.0 2 d . . . O2 O 0.3246(4) -0.2303(4) 0.8102(3) 0.0385(9) Uani 1.0 2 d . . . O3 O 0.0969(4) -0.3027(4) 0.7790(3) 0.0389(10) Uani 1.0 2 d . . . C1 C -0.1381(5) 0.0841(4) 0.8155(4) 0.0241(11) Uani 1.0 2 d . . . C2 C -0.2118(5) 0.0727(5) 0.8905(4) 0.0297(12) Uani 1.0 2 d . . . C3 C -0.2502(5) 0.1671(5) 0.9573(4) 0.0304(12) Uani 1.0 2 d . . . C4 C -0.2167(5) 0.2727(5) 0.9478(4) 0.0275(11) Uani 1.0 2 d . . . C5 C -0.1403(5) 0.2849(4) 0.8709(4) 0.0235(11) Uani 1.0 2 d . . . C6 C -0.1105(5) 0.4001(5) 0.8738(4) 0.0268(11) Uani 1.0 2 d . . . C7 C -0.0314(5) 0.4254(5) 0.8080(4) 0.0288(12) Uani 1.0 2 d . . . C8 C 0.0148(5) 0.3356(5) 0.7381(4) 0.0280(11) Uani 1.0 2 d . . . C9 C -0.0168(5) 0.2230(4) 0.7321(4) 0.0226(10) Uani 1.0 2 d . . . C10 C -0.0976(5) 0.1923(4) 0.8018(4) 0.0230(10) Uani 1.0 2 d . . . C11 C -0.2386(6) 0.3899(5) 1.0082(4) 0.0358(13) Uani 1.0 2 d . . . C12 C -0.1785(5) 0.4748(5) 0.9545(4) 0.0302(12) Uani 1.0 2 d . . . C13 C 0.1357(5) 0.2058(4) 0.5588(4) 0.0221(10) Uani 1.0 2 d . . . C14 C 0.2692(5) 0.2256(5) 0.5758(4) 0.0308(12) Uani 1.0 2 d . . . C15 C 0.3337(5) 0.2864(5) 0.5202(4) 0.0335(13) Uani 1.0 2 d . . . C16 C 0.2653(6) 0.3280(5) 0.4485(4) 0.0315(12) Uani 1.0 2 d . . . C17 C 0.1313(6) 0.3099(5) 0.4330(4) 0.0318(12) Uani 1.0 2 d . . . C18 C 0.0663(5) 0.2485(5) 0.4876(4) 0.0285(12) Uani 1.0 2 d . . . C19 C 0.5731(5) 0.0651(5) 0.6658(4) 0.0271(11) Uani 1.0 2 d . . . C20 C 0.6452(5) 0.0629(5) 0.5868(4) 0.0318(12) Uani 1.0 2 d . . . C21 C 0.6931(5) 0.1638(5) 0.5651(4) 0.0331(13) Uani 1.0 2 d . . . C22 C 0.6679(5) 0.2646(5) 0.6232(4) 0.0277(11) Uani 1.0 2 d . . . C23 C 0.5934(5) 0.2668(5) 0.7033(4) 0.0243(11) Uani 1.0 2 d . . . C24 C 0.5712(5) 0.3799(5) 0.7517(4) 0.0263(11) Uani 1.0 2 d . . . C25 C 0.4942(5) 0.3966(5) 0.8277(4) 0.0320(12) Uani 1.0 2 d . . . C26 C 0.4424(5) 0.3021(5) 0.8562(4) 0.0264(11) Uani 1.0 2 d . . . C27 C 0.4648(5) 0.1911(4) 0.8108(4) 0.0227(10) Uani 1.0 2 d . . . C28 C 0.5426(5) 0.1683(5) 0.7284(4) 0.0253(11) Uani 1.0 2 d . . . C29 C 0.7005(6) 0.3864(5) 0.6164(4) 0.0353(13) Uani 1.0 2 d . . . C30 C 0.6388(6) 0.4631(5) 0.7038(4) 0.0340(13) Uani 1.0 2 d . . . C31 C 0.3120(5) 0.1532(4) 0.9726(4) 0.0249(11) Uani 1.0 2 d . . . C32 C 0.3901(5) 0.1928(5) 1.0589(4) 0.0273(11) Uani 1.0 2 d . . . C33 C 0.3332(5) 0.2467(5) 1.1411(4) 0.0291(12) Uani 1.0 2 d . . . C34 C 0.1991(5) 0.2600(5) 1.1382(4) 0.0303(12) Uani 1.0 2 d . . . C35 C 0.1216(5) 0.2198(5) 1.0532(4) 0.0323(12) Uani 1.0 2 d . . . C36 C 0.1774(5) 0.1671(5) 0.9692(4) 0.0305(12) Uani 1.0 2 d . . . C37 C 0.2626(6) -0.3976(5) 0.6653(4) 0.0382(14) Uani 1.0 2 d . . . H2 H -0.2371 -0.0016 0.8966 0.0356 Uiso 1.0 2 calc R . . H3 H -0.2996 0.1572 1.0091 0.0365 Uiso 1.0 2 calc R . . H7 H -0.0076 0.5024 0.8092 0.0346 Uiso 1.0 2 calc R . . H8 H 0.0706 0.3542 0.6929 0.0336 Uiso 1.0 2 calc R . . H11A H -0.1948 0.3995 1.0741 0.0430 Uiso 1.0 2 calc R . . H11B H -0.3334 0.4022 1.0134 0.0430 Uiso 1.0 2 calc R . . H12A H -0.2476 0.5186 0.9280 0.0362 Uiso 1.0 2 calc R . . H12B H -0.1151 0.5290 0.9985 0.0362 Uiso 1.0 2 calc R . . H14 H 0.3165 0.1978 0.6254 0.0369 Uiso 1.0 2 calc R . . H15 H 0.4259 0.2996 0.5314 0.0402 Uiso 1.0 2 calc R . . H16 H 0.3104 0.3689 0.4101 0.0378 Uiso 1.0 2 calc R . . H17 H 0.0837 0.3398 0.3847 0.0382 Uiso 1.0 2 calc R . . H18 H -0.0259 0.2354 0.4765 0.0342 Uiso 1.0 2 calc R . . H20 H 0.6627 -0.0085 0.5464 0.0382 Uiso 1.0 2 calc R . . H21 H 0.7422 0.1610 0.5105 0.0397 Uiso 1.0 2 calc R . . H25 H 0.4761 0.4717 0.8609 0.0383 Uiso 1.0 2 calc R . . H26 H 0.3892 0.3149 0.9093 0.0317 Uiso 1.0 2 calc R . . H29A H 0.6622 0.4013 0.5544 0.0424 Uiso 1.0 2 calc R . . H29B H 0.7965 0.4006 0.6209 0.0424 Uiso 1.0 2 calc R . . H30A H 0.7074 0.5097 0.7491 0.0407 Uiso 1.0 2 calc R . . H30B H 0.5751 0.5147 0.6815 0.0407 Uiso 1.0 2 calc R . . H32 H 0.4819 0.1827 1.0609 0.0328 Uiso 1.0 2 calc R . . H33 H 0.3860 0.2747 1.1998 0.0349 Uiso 1.0 2 calc R . . H34 H 0.1602 0.2970 1.1950 0.0363 Uiso 1.0 2 calc R . . H35 H 0.0295 0.2283 1.0521 0.0388 Uiso 1.0 2 calc R . . H36 H 0.1244 0.1409 0.9103 0.0365 Uiso 1.0 2 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_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 Ag1 0.0317(3) 0.0275(2) 0.0298(3) 0.00160(16) 0.00145(16) 0.00604(16) Br1 0.0430(4) 0.0243(3) 0.0476(4) 0.0014(3) 0.0235(3) 0.0074(3) Br2 0.0443(4) 0.0288(3) 0.0388(3) 0.0007(3) 0.0137(3) 0.0008(3) Se1 0.0242(3) 0.0255(3) 0.0222(3) 0.0014(2) 0.00612(19) 0.0049(2) Se2 0.0263(3) 0.0276(3) 0.0239(3) 0.0015(2) 0.0050(2) 0.0079(2) S1 0.0293(7) 0.0277(7) 0.0240(7) 0.0018(6) 0.0014(5) 0.0055(5) F1 0.046(2) 0.090(3) 0.047(3) 0.031(2) 0.0220(18) 0.019(2) F2 0.079(3) 0.038(2) 0.060(3) 0.0257(19) 0.010(2) 0.0227(18) F3 0.064(3) 0.042(2) 0.042(2) 0.0047(18) -0.0080(18) -0.0089(16) O1 0.036(2) 0.0255(18) 0.0246(18) 0.0002(16) -0.0023(15) 0.0095(15) O2 0.036(2) 0.048(3) 0.030(2) -0.0064(18) -0.0107(17) 0.0106(18) O3 0.030(2) 0.051(3) 0.042(3) 0.0034(18) 0.0162(17) 0.0187(19) C1 0.022(3) 0.023(3) 0.028(3) 0.004(2) 0.006(2) 0.006(2) C2 0.023(3) 0.035(3) 0.035(3) 0.001(3) 0.005(3) 0.015(3) C3 0.029(3) 0.037(3) 0.026(3) 0.006(3) 0.005(3) 0.007(3) C4 0.018(3) 0.041(3) 0.024(3) 0.006(3) -0.000(2) 0.008(3) C5 0.019(3) 0.031(3) 0.020(3) 0.005(2) -0.0023(19) 0.005(2) C6 0.027(3) 0.029(3) 0.024(3) 0.004(3) 0.003(2) 0.005(2) C7 0.029(3) 0.025(3) 0.031(3) -0.000(3) -0.002(3) 0.005(3) C8 0.029(3) 0.032(3) 0.026(3) 0.001(3) 0.009(3) 0.010(3) C9 0.019(3) 0.027(3) 0.021(3) 0.002(2) -0.0006(19) 0.004(2) C10 0.019(3) 0.028(3) 0.021(3) 0.003(2) 0.0003(19) 0.004(2) C11 0.040(3) 0.043(4) 0.023(3) 0.009(3) 0.008(3) 0.003(3) C12 0.033(3) 0.032(3) 0.022(3) 0.003(3) 0.002(3) -0.000(3) C13 0.024(3) 0.023(3) 0.019(3) 0.001(2) 0.0058(19) 0.0018(19) C14 0.026(3) 0.039(3) 0.028(3) 0.004(3) 0.001(3) 0.011(3) C15 0.023(3) 0.042(4) 0.037(3) -0.002(3) 0.004(3) 0.010(3) C16 0.042(4) 0.028(3) 0.026(3) 0.001(3) 0.012(3) 0.007(3) C17 0.040(3) 0.033(3) 0.024(3) 0.004(3) 0.003(3) 0.009(3) C18 0.025(3) 0.035(3) 0.024(3) 0.004(3) 0.000(2) 0.004(3) C19 0.022(3) 0.030(3) 0.028(3) 0.001(2) 0.001(2) 0.002(3) C20 0.028(3) 0.039(3) 0.023(3) 0.008(3) 0.006(3) -0.007(3) C21 0.023(3) 0.051(4) 0.027(3) 0.001(3) 0.007(3) 0.010(3) C22 0.021(3) 0.040(3) 0.022(3) 0.001(3) -0.001(2) 0.008(3) C23 0.017(3) 0.036(3) 0.021(3) 0.004(2) -0.0013(19) 0.010(3) C24 0.026(3) 0.032(3) 0.023(3) 0.002(3) 0.003(2) 0.012(3) C25 0.037(3) 0.028(3) 0.032(3) 0.002(3) 0.004(3) 0.007(3) C26 0.027(3) 0.030(3) 0.024(3) 0.002(3) 0.008(2) 0.008(2) C27 0.017(3) 0.031(3) 0.023(3) 0.000(2) 0.0027(19) 0.011(2) C28 0.018(3) 0.035(3) 0.024(3) 0.000(2) -0.002(2) 0.011(3) C29 0.035(3) 0.047(4) 0.027(3) -0.005(3) 0.005(3) 0.013(3) C30 0.034(3) 0.035(3) 0.037(3) -0.002(3) 0.001(3) 0.017(3) C31 0.026(3) 0.026(3) 0.026(3) 0.002(2) 0.007(2) 0.010(2) C32 0.019(3) 0.033(3) 0.031(3) -0.003(2) 0.001(2) 0.010(3) C33 0.036(3) 0.028(3) 0.023(3) 0.001(3) 0.003(3) 0.006(3) C34 0.031(3) 0.034(3) 0.029(3) 0.009(3) 0.014(3) 0.010(3) C35 0.021(3) 0.042(4) 0.037(3) 0.002(3) 0.007(3) 0.015(3) C36 0.023(3) 0.039(3) 0.030(3) -0.005(3) -0.002(3) 0.012(3) C37 0.044(4) 0.039(4) 0.033(3) 0.011(3) 0.001(3) 0.011(3) #============================================================================== _computing_data_collection 'CrystalClear-SM Expert 2.0 rc13 (Rigaku, 2009)' _computing_cell_refinement 'CrystalClear-SM Expert 2.0 rc13' _computing_data_reduction 'CrystalClear-SM Expert 2.0 rc13' _computing_structure_solution 'SHELXS97 (Sheldrick, 2008)' _computing_structure_refinement 'SHELXL97 (Sheldrick, 2008)' _computing_publication_material 'CrystalStructure 4.0 (Rigaku, 2010)' _computing_molecular_graphics 'CrystalStructure 4.0' #============================================================================== # MOLECULAR GEOMETRY _geom_special_details ; ENTER SPECIAL DETAILS OF THE MOLECULAR GEOMETRY ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_publ_flag _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 Ag1 Se1 2.5952(9) yes . . Ag1 Se2 2.5923(9) yes . . Ag1 O1 2.382(4) yes . . Br1 C1 1.908(5) yes . . Br2 C19 1.905(6) yes . . Se1 C9 1.957(5) yes . . Se1 C13 1.925(5) yes . . Se2 C27 1.957(6) yes . . Se2 C31 1.926(5) yes . . S1 O1 1.455(4) yes . . S1 O2 1.436(4) yes . . S1 O3 1.436(4) yes . . S1 C37 1.811(6) yes . . F1 C37 1.357(7) yes . . F2 C37 1.337(8) yes . . F3 C37 1.328(6) yes . . C1 C2 1.380(8) yes . . C1 C10 1.417(7) yes . . C2 C3 1.393(7) yes . . C3 C4 1.348(8) yes . . C4 C5 1.422(7) yes . . C4 C11 1.509(7) yes . . C5 C6 1.404(8) yes . . C5 C10 1.411(7) yes . . C6 C7 1.362(8) yes . . C6 C12 1.514(7) yes . . C7 C8 1.409(7) yes . . C8 C9 1.369(7) yes . . C9 C10 1.441(7) yes . . C11 C12 1.548(9) yes . . C13 C14 1.378(7) yes . . C13 C18 1.387(7) yes . . C14 C15 1.383(9) yes . . C15 C16 1.382(8) yes . . C16 C17 1.380(8) yes . . C17 C18 1.380(8) yes . . C19 C20 1.384(8) yes . . C19 C28 1.412(7) yes . . C20 C21 1.405(9) yes . . C21 C22 1.348(7) yes . . C22 C23 1.412(7) yes . . C22 C29 1.523(8) yes . . C23 C24 1.412(7) yes . . C23 C28 1.412(8) yes . . C24 C25 1.367(8) yes . . C24 C30 1.514(8) yes . . C25 C26 1.397(8) yes . . C26 C27 1.378(7) yes . . C27 C28 1.445(7) yes . . C29 C30 1.556(8) yes . . C31 C32 1.397(7) yes . . C31 C36 1.390(7) yes . . C32 C33 1.380(7) yes . . C33 C34 1.384(8) yes . . C34 C35 1.381(7) yes . . C35 C36 1.390(7) yes . . C2 H2 0.950 no . . C3 H3 0.950 no . . C7 H7 0.950 no . . C8 H8 0.950 no . . C11 H11A 0.990 no . . C11 H11B 0.990 no . . C12 H12A 0.990 no . . C12 H12B 0.990 no . . C14 H14 0.950 no . . C15 H15 0.950 no . . C16 H16 0.950 no . . C17 H17 0.950 no . . C18 H18 0.950 no . . C20 H20 0.950 no . . C21 H21 0.950 no . . C25 H25 0.950 no . . C26 H26 0.950 no . . C29 H29A 0.990 no . . C29 H29B 0.990 no . . C30 H30A 0.990 no . . C30 H30B 0.990 no . . C32 H32 0.950 no . . C33 H33 0.950 no . . C34 H34 0.950 no . . C35 H35 0.950 no . . C36 H36 0.950 no . . loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_publ_flag _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_2 _geom_angle_site_symmetry_3 Se1 Ag1 Se2 137.30(3) yes . . . Se1 Ag1 O1 112.81(9) yes . . . Se2 Ag1 O1 109.88(9) yes . . . Ag1 Se1 C9 98.72(15) yes . . . Ag1 Se1 C13 110.44(15) yes . . . C9 Se1 C13 100.5(2) yes . . . Ag1 Se2 C27 94.99(13) yes . . . Ag1 Se2 C31 107.06(14) yes . . . C27 Se2 C31 100.5(2) yes . . . O1 S1 O2 113.9(3) yes . . . O1 S1 O3 114.9(3) yes . . . O1 S1 C37 101.7(3) yes . . . O2 S1 O3 117.0(3) yes . . . O2 S1 C37 104.1(3) yes . . . O3 S1 C37 102.3(3) yes . . . Ag1 O1 S1 120.85(18) yes . . . Br1 C1 C2 115.0(4) yes . . . Br1 C1 C10 123.0(4) yes . . . C2 C1 C10 122.0(5) yes . . . C1 C2 C3 121.8(5) yes . . . C2 C3 C4 119.3(5) yes . . . C3 C4 C5 119.1(5) yes . . . C3 C4 C11 132.4(5) yes . . . C5 C4 C11 108.5(5) yes . . . C4 C5 C6 111.6(4) yes . . . C4 C5 C10 123.9(5) yes . . . C6 C5 C10 124.5(5) yes . . . C5 C6 C7 118.5(5) yes . . . C5 C6 C12 109.5(5) yes . . . C7 C6 C12 132.0(5) yes . . . C6 C7 C8 119.0(5) yes . . . C7 C8 C9 123.3(5) yes . . . Se1 C9 C8 118.5(4) yes . . . Se1 C9 C10 122.0(4) yes . . . C8 C9 C10 119.5(4) yes . . . C1 C10 C5 113.8(5) yes . . . C1 C10 C9 131.0(4) yes . . . C5 C10 C9 115.2(5) yes . . . C4 C11 C12 105.6(5) yes . . . C6 C12 C11 104.4(4) yes . . . Se1 C13 C14 121.3(4) yes . . . Se1 C13 C18 118.4(4) yes . . . C14 C13 C18 120.1(5) yes . . . C13 C14 C15 119.6(5) yes . . . C14 C15 C16 120.5(5) yes . . . C15 C16 C17 119.8(6) yes . . . C16 C17 C18 120.0(5) yes . . . C13 C18 C17 120.0(5) yes . . . Br2 C19 C20 115.2(4) yes . . . Br2 C19 C28 122.6(4) yes . . . C20 C19 C28 122.1(5) yes . . . C19 C20 C21 121.6(5) yes . . . C20 C21 C22 118.7(5) yes . . . C21 C22 C23 119.7(6) yes . . . C21 C22 C29 131.0(5) yes . . . C23 C22 C29 109.3(5) yes . . . C22 C23 C24 111.2(5) yes . . . C22 C23 C28 124.0(5) yes . . . C24 C23 C28 124.7(5) yes . . . C23 C24 C25 118.4(5) yes . . . C23 C24 C30 110.0(5) yes . . . C25 C24 C30 131.6(5) yes . . . C24 C25 C26 119.3(5) yes . . . C25 C26 C27 123.1(5) yes . . . Se2 C27 C26 118.6(4) yes . . . Se2 C27 C28 121.4(4) yes . . . C26 C27 C28 120.0(5) yes . . . C19 C28 C23 113.9(5) yes . . . C19 C28 C27 131.5(5) yes . . . C23 C28 C27 114.5(5) yes . . . C22 C29 C30 105.0(5) yes . . . C24 C30 C29 104.5(5) yes . . . Se2 C31 C32 118.7(4) yes . . . Se2 C31 C36 120.6(4) yes . . . C32 C31 C36 120.4(5) yes . . . C31 C32 C33 119.7(5) yes . . . C32 C33 C34 120.0(5) yes . . . C33 C34 C35 120.4(5) yes . . . C34 C35 C36 120.4(5) yes . . . C31 C36 C35 119.0(5) yes . . . S1 C37 F1 110.3(4) yes . . . S1 C37 F2 110.6(4) yes . . . S1 C37 F3 111.5(4) yes . . . F1 C37 F2 108.1(5) yes . . . F1 C37 F3 108.5(5) yes . . . F2 C37 F3 107.7(5) yes . . . C1 C2 H2 119.109 no . . . C3 C2 H2 119.111 no . . . C2 C3 H3 120.334 no . . . C4 C3 H3 120.339 no . . . C6 C7 H7 120.482 no . . . C8 C7 H7 120.491 no . . . C7 C8 H8 118.358 no . . . C9 C8 H8 118.348 no . . . C4 C11 H11A 110.608 no . . . C4 C11 H11B 110.615 no . . . C12 C11 H11A 110.618 no . . . C12 C11 H11B 110.618 no . . . H11A C11 H11B 108.748 no . . . C6 C12 H12A 110.871 no . . . C6 C12 H12B 110.877 no . . . C11 C12 H12A 110.881 no . . . C11 C12 H12B 110.884 no . . . H12A C12 H12B 108.921 no . . . C13 C14 H14 120.221 no . . . C15 C14 H14 120.219 no . . . C14 C15 H15 119.743 no . . . C16 C15 H15 119.740 no . . . C15 C16 H16 120.123 no . . . C17 C16 H16 120.120 no . . . C16 C17 H17 119.976 no . . . C18 C17 H17 119.980 no . . . C13 C18 H18 120.020 no . . . C17 C18 H18 120.022 no . . . C19 C20 H20 119.220 no . . . C21 C20 H20 119.213 no . . . C20 C21 H21 120.641 no . . . C22 C21 H21 120.645 no . . . C24 C25 H25 120.364 no . . . C26 C25 H25 120.366 no . . . C25 C26 H26 118.443 no . . . C27 C26 H26 118.447 no . . . C22 C29 H29A 110.750 no . . . C22 C29 H29B 110.749 no . . . C30 C29 H29A 110.754 no . . . C30 C29 H29B 110.752 no . . . H29A C29 H29B 108.828 no . . . C24 C30 H30A 110.844 no . . . C24 C30 H30B 110.847 no . . . C29 C30 H30A 110.845 no . . . C29 C30 H30B 110.850 no . . . H30A C30 H30B 108.901 no . . . C31 C32 H32 120.141 no . . . C33 C32 H32 120.137 no . . . C32 C33 H33 120.003 no . . . C34 C33 H33 119.999 no . . . C33 C34 H34 119.818 no . . . C35 C34 H34 119.810 no . . . C34 C35 H35 119.790 no . . . C36 C35 H35 119.779 no . . . C31 C36 H36 120.496 no . . . C35 C36 H36 120.477 no . . . 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_publ_flag _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 Se1 Ag1 Se2 C27 -41.59(4) no . . . . Se1 Ag1 Se2 C31 60.99(5) no . . . . Se2 Ag1 Se1 C9 -45.58(5) no . . . . Se2 Ag1 Se1 C13 59.08(5) no . . . . Se1 Ag1 O1 S1 -145.98(18) no . . . . O1 Ag1 Se1 C9 135.94(10) no . . . . O1 Ag1 Se1 C13 -119.40(10) no . . . . Se2 Ag1 O1 S1 35.1(3) no . . . . O1 Ag1 Se2 C27 136.92(10) no . . . . O1 Ag1 Se2 C31 -120.50(10) no . . . . Ag1 Se1 C9 C8 112.9(3) no . . . . Ag1 Se1 C9 C10 -69.9(3) no . . . . Ag1 Se1 C13 C14 -7.9(4) no . . . . Ag1 Se1 C13 C18 167.2(3) no . . . . C9 Se1 C13 C14 95.6(3) no . . . . C9 Se1 C13 C18 -89.3(3) no . . . . C13 Se1 C9 C8 0.0(4) no . . . . C13 Se1 C9 C10 177.3(3) no . . . . Ag1 Se2 C27 C26 105.9(3) no . . . . Ag1 Se2 C27 C28 -75.2(3) no . . . . Ag1 Se2 C31 C32 178.2(3) no . . . . Ag1 Se2 C31 C36 3.7(4) no . . . . C27 Se2 C31 C32 -83.2(4) no . . . . C27 Se2 C31 C36 102.3(4) no . . . . C31 Se2 C27 C26 -2.5(4) no . . . . C31 Se2 C27 C28 176.4(3) no . . . . O2 S1 O1 Ag1 -43.3(3) no . . . . O3 S1 O1 Ag1 95.6(3) no . . . . O1 S1 C37 F1 62.7(4) no . . . . O1 S1 C37 F2 -177.8(4) no . . . . O1 S1 C37 F3 -58.0(5) no . . . . C37 S1 O1 Ag1 -154.8(3) no . . . . O2 S1 C37 F1 -56.0(4) no . . . . O2 S1 C37 F2 63.5(4) no . . . . O2 S1 C37 F3 -176.7(4) no . . . . O3 S1 C37 F1 -178.2(4) no . . . . O3 S1 C37 F2 -58.8(4) no . . . . O3 S1 C37 F3 61.0(5) no . . . . Br1 C1 C2 C3 179.1(3) no . . . . Br1 C1 C10 C5 -179.7(3) no . . . . Br1 C1 C10 C9 -2.3(7) no . . . . C2 C1 C10 C5 -0.4(7) no . . . . C2 C1 C10 C9 176.9(4) no . . . . C10 C1 C2 C3 -0.3(7) no . . . . C1 C2 C3 C4 1.2(7) no . . . . C2 C3 C4 C5 -1.4(7) no . . . . C2 C3 C4 C11 -177.8(4) no . . . . C3 C4 C5 C6 -177.9(4) no . . . . C3 C4 C5 C10 0.8(7) no . . . . C3 C4 C11 C12 -178.3(5) no . . . . C5 C4 C11 C12 5.0(5) no . . . . C11 C4 C5 C6 -0.7(5) no . . . . C11 C4 C5 C10 178.0(4) no . . . . C4 C5 C6 C7 176.3(4) no . . . . C4 C5 C6 C12 -4.1(6) no . . . . C4 C5 C10 C1 0.2(7) no . . . . C4 C5 C10 C9 -177.6(4) no . . . . C6 C5 C10 C1 178.7(4) no . . . . C6 C5 C10 C9 0.9(7) no . . . . C10 C5 C6 C7 -2.4(7) no . . . . C10 C5 C6 C12 177.2(4) no . . . . C5 C6 C7 C8 1.6(7) no . . . . C5 C6 C12 C11 7.0(5) no . . . . C7 C6 C12 C11 -173.5(5) no . . . . C12 C6 C7 C8 -177.9(5) no . . . . C6 C7 C8 C9 0.6(8) no . . . . C7 C8 C9 Se1 175.2(4) no . . . . C7 C8 C9 C10 -2.1(7) no . . . . Se1 C9 C10 C1 6.8(7) no . . . . Se1 C9 C10 C5 -175.9(3) no . . . . C8 C9 C10 C1 -176.0(4) no . . . . C8 C9 C10 C5 1.3(6) no . . . . C4 C11 C12 C6 -7.1(5) no . . . . Se1 C13 C14 C15 173.6(3) no . . . . Se1 C13 C18 C17 -174.4(3) no . . . . C14 C13 C18 C17 0.7(7) no . . . . C18 C13 C14 C15 -1.3(7) no . . . . C13 C14 C15 C16 0.6(7) no . . . . C14 C15 C16 C17 0.7(7) no . . . . C15 C16 C17 C18 -1.3(7) no . . . . C16 C17 C18 C13 0.6(7) no . . . . Br2 C19 C20 C21 177.4(3) no . . . . Br2 C19 C28 C23 -177.3(3) no . . . . Br2 C19 C28 C27 -0.1(7) no . . . . C20 C19 C28 C23 -0.7(7) no . . . . C20 C19 C28 C27 176.6(5) no . . . . C28 C19 C20 C21 0.5(7) no . . . . C19 C20 C21 C22 0.2(7) no . . . . C20 C21 C22 C23 -0.7(7) no . . . . C20 C21 C22 C29 -176.9(4) no . . . . C21 C22 C23 C24 -176.5(4) no . . . . C21 C22 C23 C28 0.6(7) no . . . . C21 C22 C29 C30 177.6(5) no . . . . C23 C22 C29 C30 1.2(5) no . . . . C29 C22 C23 C24 0.4(5) no . . . . C29 C22 C23 C28 177.5(4) no . . . . C22 C23 C24 C25 176.4(4) no . . . . C22 C23 C24 C30 -1.9(5) no . . . . C22 C23 C28 C19 0.1(7) no . . . . C22 C23 C28 C27 -177.6(4) no . . . . C24 C23 C28 C19 176.8(4) no . . . . C24 C23 C28 C27 -0.9(7) no . . . . C28 C23 C24 C25 -0.7(7) no . . . . C28 C23 C24 C30 -179.0(4) no . . . . C23 C24 C25 C26 1.2(7) no . . . . C23 C24 C30 C29 2.5(5) no . . . . C25 C24 C30 C29 -175.5(5) no . . . . C30 C24 C25 C26 179.1(5) no . . . . C24 C25 C26 C27 -0.2(8) no . . . . C25 C26 C27 Se2 177.5(4) no . . . . C25 C26 C27 C28 -1.4(7) no . . . . Se2 C27 C28 C19 5.8(7) no . . . . Se2 C27 C28 C23 -177.0(3) no . . . . C26 C27 C28 C19 -175.3(5) no . . . . C26 C27 C28 C23 1.9(6) no . . . . C22 C29 C30 C24 -2.2(5) no . . . . Se2 C31 C32 C33 -174.9(4) no . . . . Se2 C31 C36 C35 173.7(4) no . . . . C32 C31 C36 C35 -0.7(8) no . . . . C36 C31 C32 C33 -0.4(8) no . . . . C31 C32 C33 C34 0.8(8) no . . . . C32 C33 C34 C35 -0.2(8) no . . . . C33 C34 C35 C36 -1.0(9) no . . . . C34 C35 C36 C31 1.4(9) no . . . . loop_ _geom_contact_atom_site_label_1 _geom_contact_atom_site_label_2 _geom_contact_distance _geom_contact_publ_flag _geom_contact_site_symmetry_1 _geom_contact_site_symmetry_2 Ag1 Br1 3.1921(13) no . . Ag1 Br2 3.3524(13) no . . Ag1 O2 3.552(5) no . . Br1 Se1 3.1427(11) no . . Br1 O1 3.454(4) no . . Br1 C9 3.439(5) no . . Br2 Se2 3.1337(11) no . . Br2 O1 3.520(4) no . . Br2 O2 3.495(5) no . . Br2 C27 3.437(5) no . . Se1 C1 3.460(6) no . . Se2 O2 3.533(4) no . . Se2 C19 3.457(6) no . . F1 O1 2.938(6) no . . F1 O2 2.917(5) no . . F2 O2 2.979(5) no . . F2 O3 2.899(6) no . . F3 O1 2.902(5) no . . F3 O3 2.932(5) no . . C1 C4 2.780(7) no . . C2 C5 2.722(8) no . . C3 C6 3.590(8) no . . C3 C10 2.865(8) no . . C5 C8 2.716(8) no . . C6 C9 2.822(7) no . . C7 C10 2.853(8) no . . C8 C13 3.039(7) no . . C8 C18 3.561(7) no . . C13 C16 2.764(8) no . . C14 C17 2.769(8) no . . C14 C28 3.583(7) no . . C15 C18 2.757(7) no . . C19 C22 2.777(8) no . . C20 C23 2.722(7) no . . C21 C24 3.590(7) no . . C21 C28 2.869(8) no . . C22 C25 3.599(7) no . . C23 C26 2.721(7) no . . C24 C27 2.818(8) no . . C25 C28 2.865(7) no . . C26 C31 3.046(8) no . . C26 C32 3.490(8) no . . C31 C34 2.764(7) no . . C32 C35 2.772(7) no . . C33 C36 2.785(7) no . . Br1 C17 3.418(5) no . 2_556 Br1 C18 3.497(5) no . 2_556 Br1 C34 3.562(6) no . 2_557 F1 C29 3.449(7) no . 2_656 F1 C30 3.572(7) no . 1_545 F2 C8 3.599(7) no . 1_545 F2 C15 3.591(6) no . 1_545 F2 C24 3.496(7) no . 1_545 F2 C25 3.180(7) no . 1_545 F3 C16 3.297(6) no . 1_545 F3 C17 3.357(6) no . 1_545 F3 C17 3.524(7) no . 2_556 F3 C29 3.532(7) no . 2_656 O1 C18 3.304(6) no . 2_556 O2 C3 3.369(7) no . 2_557 O2 C32 3.314(6) no . 2_657 O2 C33 3.540(7) no . 2_657 O3 C34 3.340(7) no . 2_557 O3 C35 3.391(7) no . 2_557 C1 C19 3.485(7) no . 1_455 C3 O2 3.369(7) no . 2_557 C3 C27 3.510(7) no . 1_455 C5 C23 3.455(7) no . 1_455 C6 C24 3.555(7) no . 1_455 C6 C30 3.599(8) no . 1_455 C8 F2 3.599(7) no . 1_565 C9 C22 3.567(7) no . 1_455 C10 C23 3.573(7) no . 1_455 C15 F2 3.591(6) no . 1_565 C16 F3 3.297(6) no . 1_565 C17 Br1 3.418(5) no . 2_556 C17 F3 3.357(6) no . 1_565 C17 F3 3.524(7) no . 2_556 C18 Br1 3.497(5) no . 2_556 C18 O1 3.304(6) no . 2_556 C19 C1 3.485(7) no . 1_655 C22 C9 3.567(7) no . 1_655 C23 C5 3.455(7) no . 1_655 C23 C10 3.573(7) no . 1_655 C24 F2 3.496(7) no . 1_565 C24 C6 3.555(7) no . 1_655 C25 F2 3.180(7) no . 1_565 C27 C3 3.510(7) no . 1_655 C29 F1 3.449(7) no . 2_656 C29 F3 3.532(7) no . 2_656 C30 F1 3.572(7) no . 1_565 C30 C6 3.599(8) no . 1_655 C32 O2 3.314(6) no . 2_657 C33 O2 3.540(7) no . 2_657 C34 Br1 3.562(6) no . 2_557 C34 O3 3.340(7) no . 2_557 C35 O3 3.391(7) no . 2_557 Ag1 H14 3.1529 no . . Ag1 H36 2.9753 no . . Br1 H2 2.7972 no . . Br2 H20 2.8065 no . . Se1 H8 2.8944 no . . Se1 H14 2.9754 no . . Se1 H18 2.9130 no . . Se2 H26 2.9064 no . . Se2 H32 2.9325 no . . Se2 H36 2.9768 no . . C1 H3 3.2753 no . . C1 H36 2.9152 no . . C2 H35 3.4599 no . . C2 H36 3.5024 no . . C3 H11A 2.9381 no . . C3 H11B 2.9216 no . . C3 H35 3.0777 no . . C4 H2 3.2163 no . . C4 H12A 3.0511 no . . C4 H12B 3.1446 no . . C4 H35 2.9448 no . . C5 H3 3.2556 no . . C5 H7 3.2450 no . . C5 H11A 3.0079 no . . C5 H11B 3.0705 no . . C5 H12A 2.9988 no . . C5 H12B 3.0841 no . . C5 H35 3.2025 no . . C5 H36 3.3202 no . . C6 H8 3.2347 no . . C6 H11A 3.0360 no . . C6 H11B 3.1308 no . . C7 H12A 2.9784 no . . C7 H12B 2.9157 no . . C9 H7 3.2924 no . . C9 H36 3.1754 no . . C10 H2 3.2947 no . . C10 H8 3.2809 no . . C10 H36 2.8059 no . . C11 H3 2.8600 no . . C11 H35 3.4888 no . . C12 H7 2.8741 no . . C13 H8 2.4460 no . . C13 H15 3.2423 no . . C13 H17 3.2546 no . . C14 H8 2.9611 no . . C14 H16 3.2569 no . . C14 H18 3.2530 no . . C15 H17 3.2469 no . . C15 H29A 3.5722 no . . C16 H14 3.2574 no . . C16 H18 3.2483 no . . C17 H15 3.2452 no . . C18 H8 2.9076 no . . C18 H14 3.2556 no . . C18 H16 3.2489 no . . C19 H14 3.1789 no . . C19 H21 3.2890 no . . C21 H15 3.2695 no . . C21 H29A 2.9150 no . . C21 H29B 2.9381 no . . C22 H15 2.7967 no . . C22 H20 3.2214 no . . C22 H30A 3.0929 no . . C22 H30B 3.1218 no . . C23 H14 3.0002 no . . C23 H15 2.9809 no . . C23 H21 3.2532 no . . C23 H25 3.2542 no . . C23 H29A 3.0459 no . . C23 H29B 3.0605 no . . C23 H30A 3.0403 no . . C23 H30B 3.0710 no . . C24 H14 3.4904 no . . C24 H15 3.2948 no . . C24 H26 3.2326 no . . C24 H29A 3.0794 no . . C24 H29B 3.1084 no . . C25 H30A 2.9661 no . . C25 H30B 2.9220 no . . C26 H14 3.3872 no . . C26 H32 3.5174 no . . C27 H14 2.9579 no . . C27 H25 3.2887 no . . C27 H32 3.5675 no . . C28 H14 2.7166 no . . C28 H20 3.2938 no . . C28 H26 3.2974 no . . C29 H15 3.0481 no . . C29 H21 2.8503 no . . C30 H15 3.3976 no . . C30 H25 2.8694 no . . C31 H26 2.4577 no . . C31 H33 3.2611 no . . C31 H35 3.2548 no . . C32 H26 2.8360 no . . C32 H34 3.2497 no . . C32 H36 3.2781 no . . C33 H35 3.2542 no . . C34 H32 3.2521 no . . C34 H36 3.2636 no . . C35 H33 3.2552 no . . C36 H26 3.0659 no . . C36 H32 3.2749 no . . C36 H34 3.2610 no . . H2 H3 2.3347 no . . H3 H11A 3.0074 no . . H3 H11B 2.9596 no . . H3 H35 3.4386 no . . H7 H8 2.3426 no . . H7 H12A 3.0694 no . . H7 H12B 2.9365 no . . H8 H14 3.2444 no . . H8 H18 3.1644 no . . H11A H12A 2.7977 no . . H11A H12B 2.2520 no . . H11A H35 3.0978 no . . H11B H12A 2.2524 no . . H11B H12B 2.7319 no . . H14 H15 2.3320 no . . H15 H16 2.3298 no . . H15 H29A 2.6575 no . . H15 H30B 3.2414 no . . H16 H17 2.3311 no . . H17 H18 2.3304 no . . H20 H21 2.3531 no . . H21 H29A 2.9619 no . . H21 H29B 2.9808 no . . H25 H26 2.3299 no . . H25 H30A 3.0313 no . . H25 H30B 2.9566 no . . H26 H32 3.0534 no . . H26 H36 3.3998 no . . H29A H30A 2.7843 no . . H29A H30B 2.2593 no . . H29B H30A 2.2593 no . . H29B H30B 2.7642 no . . H32 H33 2.3321 no . . H33 H34 2.3311 no . . H34 H35 2.3254 no . . H35 H36 2.3440 no . . Ag1 H21 3.5659 no . 2_656 Br1 H17 3.4601 no . 2_556 Br1 H18 3.5827 no . 2_556 Br1 H34 3.3511 no . 2_557 Br2 H21 3.5588 no . 2_656 Br2 H33 3.3330 no . 2_657 Se1 H21 3.5097 no . 1_455 S1 H3 3.5284 no . 2_557 S1 H11A 3.3671 no . 2_557 S1 H17 3.4127 no . 2_556 F1 H15 3.4060 no . 2_656 F1 H16 3.3010 no . 2_656 F1 H29A 2.5117 no . 2_656 F1 H30B 2.5951 no . 1_545 F1 H33 3.3643 no . 2_657 F2 H7 3.3729 no . 1_545 F2 H8 2.9021 no . 1_545 F2 H11A 3.1188 no . 2_557 F2 H25 2.9087 no . 1_545 F2 H30B 3.0644 no . 1_545 F3 H8 3.2977 no . 1_545 F3 H16 3.4921 no . 1_545 F3 H17 3.5690 no . 1_545 F3 H17 2.8988 no . 2_556 F3 H18 3.1975 no . 2_556 F3 H29A 2.9177 no . 2_656 F3 H29B 3.2295 no . 2_656 O1 H17 3.2350 no . 2_556 O1 H18 2.5596 no . 2_556 O1 H21 2.8506 no . 2_656 O2 H3 2.5566 no . 2_557 O2 H11A 3.2126 no . 2_557 O2 H11B 3.5814 no . 2_557 O2 H32 2.5621 no . 2_657 O2 H33 3.0292 no . 2_657 O3 H7 2.6921 no . 1_545 O3 H11A 2.7412 no . 2_557 O3 H17 2.8108 no . 2_556 O3 H34 2.6861 no . 2_557 O3 H35 2.7898 no . 2_557 C3 H32 3.1979 no . 1_455 C5 H12B 3.5397 no . 2_567 C6 H12B 2.8247 no . 2_567 C6 H30A 2.9966 no . 1_455 C7 H11A 3.2090 no . 2_567 C7 H12B 2.9656 no . 2_567 C7 H29B 3.0319 no . 1_455 C7 H30A 3.0041 no . 1_455 C8 H29B 2.9090 no . 1_455 C9 H29B 3.4491 no . 1_455 C11 H7 3.4916 no . 2_567 C11 H25 3.4037 no . 2_567 C12 H12B 3.0351 no . 2_567 C12 H30A 3.1780 no . 1_455 C13 H20 3.3436 no . 2_656 C14 H20 2.9242 no . 2_656 C15 H20 3.2665 no . 2_656 C16 H29A 3.3366 no . 2_666 C16 H30B 3.3995 no . 2_666 C17 H34 3.3853 no . 1_554 C18 H21 3.5255 no . 1_455 C20 H20 3.5276 no . 2_656 C21 H18 3.3986 no . 1_655 C24 H12A 3.1380 no . 1_655 C25 H11B 3.0493 no . 1_655 C25 H11B 3.4544 no . 2_567 C25 H12A 3.0906 no . 1_655 C26 H11B 3.1076 no . 1_655 C29 H16 3.0503 no . 2_666 C30 H12A 3.2278 no . 1_655 C30 H16 2.9154 no . 2_666 C30 H33 3.1700 no . 2_667 C30 H34 3.4848 no . 2_667 C31 H2 3.0047 no . 2_557 C32 H2 2.9683 no . 2_557 C32 H3 3.3225 no . 1_655 C33 H2 3.0111 no . 2_557 C33 H12A 3.2986 no . 2_567 C33 H30A 3.0493 no . 2_667 C33 H30B 3.4375 no . 2_667 C34 H2 3.0730 no . 2_557 C34 H7 3.4691 no . 2_567 C34 H12A 3.0580 no . 2_567 C34 H12B 3.5997 no . 2_567 C34 H30A 2.9774 no . 2_667 C35 H2 3.0994 no . 2_557 C35 H12A 3.3269 no . 2_567 C35 H12B 3.2635 no . 2_567 C36 H2 3.0847 no . 2_557 C37 H29A 3.2610 no . 2_656 C37 H30B 3.3953 no . 1_545 H2 C31 3.0047 no . 2_557 H2 C32 2.9683 no . 2_557 H2 C33 3.0111 no . 2_557 H2 C34 3.0730 no . 2_557 H2 C35 3.0994 no . 2_557 H2 C36 3.0847 no . 2_557 H2 H32 3.4665 no . 2_557 H2 H33 3.5372 no . 2_557 H3 S1 3.5284 no . 2_557 H3 O2 2.5566 no . 2_557 H3 C32 3.3225 no . 1_455 H3 H32 2.4116 no . 1_455 H7 F2 3.3729 no . 1_565 H7 O3 2.6921 no . 1_565 H7 C11 3.4916 no . 2_567 H7 C34 3.4691 no . 2_567 H7 H11A 2.6410 no . 2_567 H7 H12B 3.0242 no . 2_567 H7 H29B 3.2159 no . 1_455 H7 H30A 2.9883 no . 1_455 H7 H34 2.9060 no . 2_567 H7 H35 3.4181 no . 2_567 H8 F2 2.9021 no . 1_565 H8 F3 3.2977 no . 1_565 H8 H29B 3.0195 no . 1_455 H11A S1 3.3671 no . 2_557 H11A F2 3.1188 no . 2_557 H11A O2 3.2126 no . 2_557 H11A O3 2.7412 no . 2_557 H11A C7 3.2090 no . 2_567 H11A H7 2.6410 no . 2_567 H11A H12B 3.5597 no . 2_567 H11A H25 3.3863 no . 2_567 H11B O2 3.5814 no . 2_557 H11B C25 3.0493 no . 1_455 H11B C25 3.4544 no . 2_567 H11B C26 3.1076 no . 1_455 H11B H25 3.0698 no . 1_455 H11B H25 2.6247 no . 2_567 H11B H26 3.1529 no . 1_455 H11B H26 3.4086 no . 2_567 H11B H32 3.4361 no . 1_455 H12A C24 3.1380 no . 1_455 H12A C25 3.0906 no . 1_455 H12A C30 3.2278 no . 1_455 H12A C33 3.2986 no . 2_567 H12A C34 3.0580 no . 2_567 H12A C35 3.3269 no . 2_567 H12A H25 2.9224 no . 1_455 H12A H26 3.1635 no . 2_567 H12A H30A 2.5259 no . 1_455 H12A H34 3.2639 no . 2_567 H12B C5 3.5397 no . 2_567 H12B C6 2.8247 no . 2_567 H12B C7 2.9656 no . 2_567 H12B C12 3.0351 no . 2_567 H12B C34 3.5997 no . 2_567 H12B C35 3.2635 no . 2_567 H12B H7 3.0242 no . 2_567 H12B H11A 3.5597 no . 2_567 H12B H12B 2.4706 no . 2_567 H12B H26 3.5731 no . 2_567 H12B H35 3.2774 no . 2_567 H14 H20 2.9686 no . 2_656 H15 F1 3.4060 no . 2_656 H15 H20 3.5107 no . 2_656 H16 F1 3.3010 no . 2_656 H16 F3 3.4921 no . 1_565 H16 C29 3.0503 no . 2_666 H16 C30 2.9154 no . 2_666 H16 H29A 2.7028 no . 2_666 H16 H29B 3.1058 no . 2_666 H16 H30A 2.9472 no . 2_666 H16 H30B 2.4509 no . 2_666 H16 H33 3.1115 no . 1_554 H16 H34 3.2448 no . 1_554 H17 Br1 3.4601 no . 2_556 H17 S1 3.4127 no . 2_556 H17 F3 3.5690 no . 1_565 H17 F3 2.8988 no . 2_556 H17 O1 3.2350 no . 2_556 H17 O3 2.8108 no . 2_556 H17 H29B 3.3541 no . 2_666 H17 H34 2.8029 no . 1_554 H18 Br1 3.5827 no . 2_556 H18 F3 3.1975 no . 2_556 H18 O1 2.5596 no . 2_556 H18 C21 3.3986 no . 1_455 H18 H21 2.6402 no . 1_455 H18 H29B 3.2153 no . 1_455 H20 C13 3.3436 no . 2_656 H20 C14 2.9242 no . 2_656 H20 C15 3.2665 no . 2_656 H20 C20 3.5276 no . 2_656 H20 H14 2.9686 no . 2_656 H20 H15 3.5107 no . 2_656 H20 H20 3.5182 no . 2_656 H21 Ag1 3.5659 no . 2_656 H21 Br2 3.5588 no . 2_656 H21 Se1 3.5097 no . 1_655 H21 O1 2.8506 no . 2_656 H21 C18 3.5255 no . 1_655 H21 H18 2.6402 no . 1_655 H25 F2 2.9087 no . 1_565 H25 C11 3.4037 no . 2_567 H25 H11A 3.3863 no . 2_567 H25 H11B 3.0698 no . 1_655 H25 H11B 2.6247 no . 2_567 H25 H12A 2.9224 no . 1_655 H26 H11B 3.1529 no . 1_655 H26 H11B 3.4086 no . 2_567 H26 H12A 3.1635 no . 2_567 H26 H12B 3.5731 no . 2_567 H29A F1 2.5117 no . 2_656 H29A F3 2.9177 no . 2_656 H29A C16 3.3366 no . 2_666 H29A C37 3.2610 no . 2_656 H29A H16 2.7028 no . 2_666 H29B F3 3.2295 no . 2_656 H29B C7 3.0319 no . 1_655 H29B C8 2.9090 no . 1_655 H29B C9 3.4491 no . 1_655 H29B H7 3.2159 no . 1_655 H29B H8 3.0195 no . 1_655 H29B H16 3.1058 no . 2_666 H29B H17 3.3541 no . 2_666 H29B H18 3.2153 no . 1_655 H30A C6 2.9966 no . 1_655 H30A C7 3.0041 no . 1_655 H30A C12 3.1780 no . 1_655 H30A C33 3.0493 no . 2_667 H30A C34 2.9774 no . 2_667 H30A H7 2.9883 no . 1_655 H30A H12A 2.5259 no . 1_655 H30A H16 2.9472 no . 2_666 H30A H33 2.7423 no . 2_667 H30A H34 2.6057 no . 2_667 H30B F1 2.5951 no . 1_565 H30B F2 3.0644 no . 1_565 H30B C16 3.3995 no . 2_666 H30B C33 3.4375 no . 2_667 H30B C37 3.3953 no . 1_565 H30B H16 2.4509 no . 2_666 H30B H33 2.7190 no . 2_667 H30B H34 3.5889 no . 2_667 H32 O2 2.5621 no . 2_657 H32 C3 3.1979 no . 1_655 H32 H2 3.4665 no . 2_557 H32 H3 2.4116 no . 1_655 H32 H11B 3.4361 no . 1_655 H33 Br2 3.3330 no . 2_657 H33 F1 3.3643 no . 2_657 H33 O2 3.0292 no . 2_657 H33 C30 3.1700 no . 2_667 H33 H2 3.5372 no . 2_557 H33 H16 3.1115 no . 1_556 H33 H30A 2.7423 no . 2_667 H33 H30B 2.7190 no . 2_667 H34 Br1 3.3511 no . 2_557 H34 O3 2.6861 no . 2_557 H34 C17 3.3853 no . 1_556 H34 C30 3.4848 no . 2_667 H34 H7 2.9060 no . 2_567 H34 H12A 3.2639 no . 2_567 H34 H16 3.2448 no . 1_556 H34 H17 2.8029 no . 1_556 H34 H30A 2.6057 no . 2_667 H34 H30B 3.5889 no . 2_667 H35 O3 2.7898 no . 2_557 H35 H7 3.4181 no . 2_567 H35 H12B 3.2774 no . 2_567 #============================================================================== #============================================================================== # Additional structures and associated data_? identifiers # should be added at this point if there is more than one # structure analysis in the CIF. #============================================================================== # End of CIF #============================================================================== # Attachment '- 6..cif' #============================================================================== data_Ferg185-7 _database_code_depnum_ccdc_archive 'CCDC 889485' #TrackingRef '- 6..cif' #============================================================================== # CHEMICAL DATA _chemical_formula_sum 'C38 H26 Ag2 Br2 F6 O6 S2 Te2' _chemical_formula_moiety 'C38 H26 Ag2 Br2 F6 O6 S2 Te2' _chemical_formula_weight 1387.47 _chemical_melting_point ? #============================================================================== # CRYSTAL DATA _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'I 1 2/a 1' _symmetry_space_group_name_Hall '-I 2ya' _symmetry_Int_Tables_number 15 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +X,+Y,+Z 2 1/2-X,+Y,-Z 3 -X,-Y,-Z 4 1/2+X,-Y,+Z 5 1/2+X,1/2+Y,1/2+Z 6 -X,1/2+Y,1/2-Z 7 1/2-X,1/2-Y,1/2-Z 8 +X,1/2-Y,1/2+Z #------------------------------------------------------------------------------ _cell_length_a 27.848(14) _cell_length_b 4.9481(19) _cell_length_c 30.373(12) _cell_angle_alpha 90.0000 _cell_angle_beta 109.97(4) _cell_angle_gamma 90.0000 _cell_volume 3933(3) _cell_formula_units_Z 4 _cell_measurement_reflns_used 6594 _cell_measurement_theta_min 1.22 _cell_measurement_theta_max 26.37 _cell_measurement_temperature 125 #------------------------------------------------------------------------------ _exptl_crystal_description platelet _exptl_crystal_colour colorless _exptl_crystal_size_max 0.270 _exptl_crystal_size_mid 0.030 _exptl_crystal_size_min 0.020 _exptl_crystal_density_diffrn 2.343 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 2624.00 _exptl_absorpt_coefficient_mu 4.667 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details 'REQAB (Rigaku, 1998)' _exptl_absorpt_correction_T_min 0.621 _exptl_absorpt_correction_T_max 0.911 #============================================================================== # EXPERIMENTAL DATA _diffrn_ambient_temperature 125 _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.71075 _diffrn_measurement_device_type 'Rigaku Saturn724' _diffrn_measurement_method \w _diffrn_detector_area_resol_mean 28.944 _diffrn_reflns_number 15083 _diffrn_reflns_av_R_equivalents 0.0871 _diffrn_reflns_theta_max 26.39 _diffrn_reflns_theta_full 26.39 _diffrn_measured_fraction_theta_max 0.990 _diffrn_measured_fraction_theta_full 0.990 _diffrn_reflns_limit_h_min -34 _diffrn_reflns_limit_h_max 34 _diffrn_reflns_limit_k_min -5 _diffrn_reflns_limit_k_max 6 _diffrn_reflns_limit_l_min -37 _diffrn_reflns_limit_l_max 37 _diffrn_standards_number 0 _diffrn_standards_interval_count . _diffrn_standards_decay_% ? #============================================================================== # REFINEMENT DATA _refine_special_details ; Refinement was performed using all reflections. The weighted R-factor (wR) and goodness of fit (S) are based on F^2^. R-factor (gt) are based on F. The threshold expression of F^2^ > 2.0 sigma(F^2^) is used only for calculating R-factor (gt). ; _reflns_number_total 3979 _reflns_number_gt 3190 _reflns_threshold_expression F^2^>2.0\s(F^2^) _refine_ls_structure_factor_coef Fsqd _refine_ls_R_factor_gt 0.0703 _refine_ls_wR_factor_ref 0.2200 _refine_ls_number_restraints 0 _refine_ls_hydrogen_treatment constr _refine_ls_number_reflns 3979 _refine_ls_number_parameters 262 _refine_ls_goodness_of_fit_ref 1.229 _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'w = 1/[\s^2^(Fo^2^)+(0.0998P)^2^+33.5732P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _refine_ls_shift/su_max 0.000 _refine_diff_density_max 1.690 _refine_diff_density_min -2.630 _refine_ls_extinction_method none _refine_ls_extinction_coef ? 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 for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; H H 0.0000 0.0000 ; International Tables for Crystallography (1992, Vol. C, Table 6.1.1.4) ; Ag Ag -0.8971 1.1015 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; Br Br -0.2901 2.4595 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; F F 0.0171 0.0103 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; O O 0.0106 0.0060 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; S S 0.1246 0.1234 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; Te Te -0.5308 1.6751 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; #============================================================================== # ATOMIC COORDINATES AND THERMAL PARAMETERS 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 Te1 Te 0.37471(3) 0.50574(15) 0.11047(3) 0.0221(3) Uani 1.0 8 d . . . Ag1 Ag 0.31229(3) 0.8113(2) 0.04229(3) 0.0293(3) Uani 1.0 8 d . . . Br1 Br 0.42974(5) 0.5013(3) 0.03282(4) 0.0295(4) Uani 1.0 8 d . . . S1 S 0.28557(10) 1.3043(7) -0.04472(10) 0.0234(7) Uani 1.0 8 d . . . F1 F 0.3587(3) 1.4067(18) -0.0782(3) 0.0418(19) Uani 1.0 8 d . . . F2 F 0.3202(4) 1.0317(17) -0.1012(3) 0.046(2) Uani 1.0 8 d . . . F3 F 0.2834(3) 1.405(2) -0.1303(3) 0.047(3) Uani 1.0 8 d . . . O1 O 0.3237(3) 1.1657(17) -0.0060(3) 0.0278(19) Uani 1.0 8 d . . . O2 O 0.2366(3) 1.1688(17) -0.0650(3) 0.0287(19) Uani 1.0 8 d . . . O3 O 0.2812(4) 1.5913(19) -0.0373(3) 0.031(2) Uani 1.0 8 d . . . C1 C 0.4758(5) 0.763(3) 0.0693(4) 0.025(3) Uani 1.0 8 d . . . C2 C 0.5127(5) 0.856(3) 0.0532(4) 0.027(3) Uani 1.0 8 d . . . C3 C 0.5481(5) 1.054(3) 0.0769(5) 0.026(3) Uani 1.0 8 d . . . C4 C 0.5476(5) 1.151(3) 0.1180(5) 0.030(3) Uani 1.0 8 d . . . C5 C 0.5100(5) 1.051(3) 0.1356(5) 0.024(3) Uani 1.0 8 d . . . C6 C 0.5147(4) 1.164(3) 0.1790(4) 0.025(3) Uani 1.0 8 d . . . C7 C 0.4848(5) 1.085(3) 0.2031(4) 0.027(3) Uani 1.0 8 d . . . C8 C 0.4468(4) 0.888(3) 0.1810(5) 0.026(3) Uani 1.0 8 d . . . C9 C 0.4390(4) 0.775(3) 0.1379(4) 0.018(3) Uani 1.0 8 d . . . C10 C 0.4723(4) 0.855(3) 0.1128(5) 0.027(3) Uani 1.0 8 d . . . C11 C 0.5808(5) 1.357(3) 0.1521(5) 0.027(3) Uani 1.0 8 d . . . C12 C 0.5577(4) 1.376(3) 0.1906(4) 0.020(3) Uani 1.0 8 d . . . C13 C 0.3465(4) 0.572(3) 0.1662(4) 0.022(3) Uani 1.0 8 d . . . C14 C 0.3113(5) 0.773(3) 0.1642(5) 0.031(3) Uani 1.0 8 d . . . C15 C 0.2921(5) 0.810(3) 0.2000(5) 0.034(3) Uani 1.0 8 d . . . C16 C 0.3094(5) 0.646(3) 0.2388(5) 0.035(4) Uani 1.0 8 d . . . C17 C 0.3445(5) 0.439(3) 0.2418(5) 0.029(3) Uani 1.0 8 d . . . C18 C 0.3621(5) 0.401(3) 0.2052(5) 0.030(3) Uani 1.0 8 d . . . C19 C 0.3137(5) 1.285(3) -0.0916(5) 0.036(4) Uani 1.0 8 d . . . H2 H 0.5145 0.7836 0.0249 0.0328 Uiso 1.0 8 calc R . . H3 H 0.5724 1.1191 0.0639 0.0316 Uiso 1.0 8 calc R . . H7 H 0.4887 1.1560 0.2332 0.0322 Uiso 1.0 8 calc R . . H8 H 0.4251 0.8299 0.1975 0.0309 Uiso 1.0 8 calc R . . H11A H 0.5797 1.5338 0.1366 0.0327 Uiso 1.0 8 calc R . . H11B H 0.6167 1.2943 0.1648 0.0327 Uiso 1.0 8 calc R . . H12A H 0.5437 1.5595 0.1914 0.0241 Uiso 1.0 8 calc R . . H12B H 0.5839 1.3382 0.2215 0.0241 Uiso 1.0 8 calc R . . H14 H 0.3001 0.8877 0.1375 0.0376 Uiso 1.0 8 calc R . . H15 H 0.2674 0.9464 0.1979 0.0403 Uiso 1.0 8 calc R . . H16 H 0.2972 0.6736 0.2640 0.0422 Uiso 1.0 8 calc R . . H17 H 0.3561 0.3269 0.2687 0.0348 Uiso 1.0 8 calc R . . H18 H 0.3851 0.2573 0.2064 0.0359 Uiso 1.0 8 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_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 Te1 0.0194(4) 0.0241(5) 0.0207(5) 0.0003(3) 0.0041(4) 0.0002(3) Ag1 0.0267(5) 0.0311(6) 0.0258(5) 0.0048(4) 0.0034(4) 0.0040(5) Br1 0.0267(7) 0.0368(8) 0.0244(7) -0.0007(6) 0.0080(6) -0.0074(6) S1 0.0199(13) 0.0252(16) 0.0230(14) 0.0011(12) 0.0048(12) 0.0018(13) F1 0.028(4) 0.055(5) 0.043(5) -0.014(4) 0.013(4) -0.005(5) F2 0.046(5) 0.046(6) 0.055(6) 0.011(4) 0.026(5) -0.005(4) F3 0.039(5) 0.075(6) 0.029(4) 0.019(5) 0.014(4) 0.019(5) O1 0.026(5) 0.032(5) 0.024(5) 0.001(4) 0.008(4) 0.008(4) O2 0.020(4) 0.032(5) 0.030(5) -0.003(4) 0.003(4) -0.003(4) O3 0.035(5) 0.023(5) 0.031(5) -0.003(4) 0.006(5) -0.001(4) C1 0.020(6) 0.037(8) 0.014(6) 0.014(5) 0.001(5) 0.011(5) C2 0.023(6) 0.036(8) 0.025(6) 0.002(6) 0.010(6) 0.005(6) C3 0.021(6) 0.036(8) 0.028(7) 0.008(6) 0.017(6) 0.009(6) C4 0.026(6) 0.029(8) 0.033(7) 0.005(6) 0.007(6) 0.005(6) C5 0.021(6) 0.027(7) 0.027(6) 0.007(5) 0.013(6) 0.012(6) C6 0.011(5) 0.031(7) 0.028(6) 0.007(5) 0.001(5) 0.002(6) C7 0.028(6) 0.031(7) 0.020(6) 0.007(6) 0.006(6) 0.004(6) C8 0.014(5) 0.031(7) 0.028(6) -0.007(5) 0.002(5) 0.004(6) C9 0.020(6) 0.011(6) 0.019(6) 0.002(5) 0.001(5) 0.010(5) C10 0.014(5) 0.039(8) 0.030(7) 0.005(6) 0.009(5) 0.004(6) C11 0.018(6) 0.034(8) 0.031(7) -0.004(6) 0.009(5) 0.010(6) C12 0.021(6) 0.011(6) 0.031(7) -0.003(5) 0.012(5) 0.000(5) C13 0.020(6) 0.022(6) 0.024(6) -0.005(5) 0.008(5) 0.000(5) C14 0.025(6) 0.040(8) 0.036(7) 0.008(6) 0.019(6) 0.016(6) C15 0.021(6) 0.045(9) 0.037(7) -0.004(6) 0.012(6) -0.005(7) C16 0.031(7) 0.053(10) 0.025(7) -0.012(7) 0.013(6) -0.005(7) C17 0.034(7) 0.027(7) 0.024(7) -0.004(6) 0.007(6) 0.004(6) C18 0.023(6) 0.031(7) 0.038(7) -0.007(6) 0.014(6) -0.003(6) C19 0.021(6) 0.042(9) 0.044(8) 0.016(6) 0.009(6) -0.001(7) #============================================================================== _computing_data_collection 'CrystalClear-SM Expert 2.0 r5 (Rigaku, 2010)' _computing_cell_refinement 'CrystalClear-SM Expert 2.0 r5' _computing_data_reduction 'CrystalClear-SM Expert 2.0 r5' _computing_structure_solution 'SHELXS97 (Sheldrick, 2008)' _computing_structure_refinement 'SHELXL97 (Sheldrick, 2008)' _computing_publication_material 'CrystalStructure 4.0 (Rigaku, 2010)' _computing_molecular_graphics 'CrystalStructure 4.0' #============================================================================== # MOLECULAR GEOMETRY _geom_special_details ; ENTER SPECIAL DETAILS OF THE MOLECULAR GEOMETRY ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_publ_flag _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 Te1 Ag1 2.6714(15) yes . . Te1 C9 2.158(11) yes . . Te1 C13 2.121(14) yes . . Ag1 O1 2.377(9) yes . . Br1 C1 1.891(12) yes . . S1 O1 1.458(8) yes . . S1 O2 1.455(8) yes . . S1 O3 1.450(10) yes . . S1 C19 1.849(17) yes . . F1 C19 1.321(15) yes . . F2 C19 1.312(17) yes . . F3 C19 1.332(15) yes . . C1 C2 1.358(19) yes . . C1 C10 1.432(19) yes . . C2 C3 1.402(17) yes . . C3 C4 1.34(2) yes . . C4 C5 1.42(2) yes . . C4 C11 1.519(17) yes . . C5 C6 1.399(18) yes . . C5 C10 1.422(16) yes . . C6 C7 1.34(2) yes . . C6 C12 1.541(16) yes . . C7 C8 1.427(17) yes . . C8 C9 1.371(17) yes . . C9 C10 1.443(19) yes . . C11 C12 1.52(2) yes . . C13 C14 1.382(18) yes . . C13 C18 1.399(18) yes . . C14 C15 1.38(3) yes . . C15 C16 1.376(19) yes . . C16 C17 1.40(2) yes . . C17 C18 1.37(3) yes . . C2 H2 0.950 no . . C3 H3 0.950 no . . C7 H7 0.950 no . . C8 H8 0.950 no . . C11 H11A 0.990 no . . C11 H11B 0.990 no . . C12 H12A 0.990 no . . C12 H12B 0.990 no . . C14 H14 0.950 no . . C15 H15 0.950 no . . C16 H16 0.950 no . . C17 H17 0.950 no . . C18 H18 0.950 no . . loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_publ_flag _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_2 _geom_angle_site_symmetry_3 Ag1 Te1 C9 100.6(3) yes . . . Ag1 Te1 C13 102.2(3) yes . . . C9 Te1 C13 94.7(5) yes . . . Te1 Ag1 O1 135.04(19) yes . . . O1 S1 O2 116.3(5) yes . . . O1 S1 O3 114.3(5) yes . . . O1 S1 C19 102.3(6) yes . . . O2 S1 O3 113.7(5) yes . . . O2 S1 C19 103.4(6) yes . . . O3 S1 C19 104.6(7) yes . . . Ag1 O1 S1 129.1(5) yes . . . Br1 C1 C2 117.8(10) yes . . . Br1 C1 C10 120.8(10) yes . . . C2 C1 C10 121.4(11) yes . . . C1 C2 C3 122.5(13) yes . . . C2 C3 C4 120.0(13) yes . . . C3 C4 C5 117.8(11) yes . . . C3 C4 C11 132.7(13) yes . . . C5 C4 C11 109.5(12) yes . . . C4 C5 C6 111.9(11) yes . . . C4 C5 C10 124.9(13) yes . . . C6 C5 C10 123.2(13) yes . . . C5 C6 C7 121.6(11) yes . . . C5 C6 C12 107.6(12) yes . . . C7 C6 C12 130.8(12) yes . . . C6 C7 C8 116.2(12) yes . . . C7 C8 C9 125.2(13) yes . . . Te1 C9 C8 117.3(10) yes . . . Te1 C9 C10 124.3(8) yes . . . C8 C9 C10 118.3(10) yes . . . C1 C10 C5 113.3(12) yes . . . C1 C10 C9 131.2(11) yes . . . C5 C10 C9 115.5(12) yes . . . C4 C11 C12 104.4(11) yes . . . C6 C12 C11 106.3(10) yes . . . Te1 C13 C14 121.7(10) yes . . . Te1 C13 C18 119.4(10) yes . . . C14 C13 C18 118.8(13) yes . . . C13 C14 C15 121.4(12) yes . . . C14 C15 C16 118.7(13) yes . . . C15 C16 C17 121.4(14) yes . . . C16 C17 C18 118.9(12) yes . . . C13 C18 C17 120.7(13) yes . . . S1 C19 F1 110.1(10) yes . . . S1 C19 F2 110.3(11) yes . . . S1 C19 F3 110.4(10) yes . . . F1 C19 F2 108.5(11) yes . . . F1 C19 F3 108.5(12) yes . . . F2 C19 F3 109.0(11) yes . . . C1 C2 H2 118.738 no . . . C3 C2 H2 118.740 no . . . C2 C3 H3 119.996 no . . . C4 C3 H3 120.004 no . . . C6 C7 H7 121.897 no . . . C8 C7 H7 121.892 no . . . C7 C8 H8 117.395 no . . . C9 C8 H8 117.390 no . . . C4 C11 H11A 110.864 no . . . C4 C11 H11B 110.870 no . . . C12 C11 H11A 110.865 no . . . C12 C11 H11B 110.885 no . . . H11A C11 H11B 108.918 no . . . C6 C12 H12A 110.467 no . . . C6 C12 H12B 110.478 no . . . C11 C12 H12A 110.458 no . . . C11 C12 H12B 110.440 no . . . H12A C12 H12B 108.661 no . . . C13 C14 H14 119.289 no . . . C15 C14 H14 119.297 no . . . C14 C15 H15 120.653 no . . . C16 C15 H15 120.656 no . . . C15 C16 H16 119.309 no . . . C17 C16 H16 119.297 no . . . C16 C17 H17 120.555 no . . . C18 C17 H17 120.525 no . . . C13 C18 H18 119.664 no . . . C17 C18 H18 119.667 no . . . 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_publ_flag _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 Ag1 Te1 C9 C8 108.4(6) no . . . . Ag1 Te1 C9 C10 -68.2(7) no . . . . C9 Te1 Ag1 O1 27.6(4) no . . . . Ag1 Te1 C13 C14 -11.1(8) no . . . . Ag1 Te1 C13 C18 166.1(6) no . . . . C13 Te1 Ag1 O1 124.7(4) no . . . . C9 Te1 C13 C14 90.8(8) no . . . . C9 Te1 C13 C18 -92.0(8) no . . . . C13 Te1 C9 C8 5.1(7) no . . . . C13 Te1 C9 C10 -171.5(8) no . . . . Te1 Ag1 O1 S1 175.3(5) no . . . . O2 S1 O1 Ag1 -17.8(9) no . . . . O3 S1 O1 Ag1 117.9(7) no . . . . O1 S1 C19 F1 -60.0(10) no . . . . O1 S1 C19 F2 59.7(8) no . . . . O1 S1 C19 F3 -179.7(8) no . . . . C19 S1 O1 Ag1 -129.7(7) no . . . . O2 S1 C19 F1 178.7(8) no . . . . O2 S1 C19 F2 -61.5(8) no . . . . O2 S1 C19 F3 59.0(10) no . . . . O3 S1 C19 F1 59.5(9) no . . . . O3 S1 C19 F2 179.2(7) no . . . . O3 S1 C19 F3 -60.3(9) no . . . . Br1 C1 C2 C3 178.6(7) no . . . . Br1 C1 C10 C5 179.8(7) no . . . . Br1 C1 C10 C9 2.7(17) no . . . . C2 C1 C10 C5 1.2(16) no . . . . C2 C1 C10 C9 -175.9(11) no . . . . C10 C1 C2 C3 -2.8(18) no . . . . C1 C2 C3 C4 2.7(18) no . . . . C2 C3 C4 C5 -1.1(17) no . . . . C2 C3 C4 C11 178.3(11) no . . . . C3 C4 C5 C6 178.4(10) no . . . . C3 C4 C5 C10 -0.4(17) no . . . . C3 C4 C11 C12 178.3(13) no . . . . C5 C4 C11 C12 -2.3(12) no . . . . C11 C4 C5 C6 -1.2(13) no . . . . C11 C4 C5 C10 -179.9(9) no . . . . C4 C5 C6 C7 -176.1(10) no . . . . C4 C5 C6 C12 4.1(13) no . . . . C4 C5 C10 C1 0.3(16) no . . . . C4 C5 C10 C9 177.9(10) no . . . . C6 C5 C10 C1 -178.3(10) no . . . . C6 C5 C10 C9 -0.7(16) no . . . . C10 C5 C6 C7 2.7(17) no . . . . C10 C5 C6 C12 -177.1(10) no . . . . C5 C6 C7 C8 -2.4(17) no . . . . C5 C6 C12 C11 -5.3(11) no . . . . C7 C6 C12 C11 174.8(11) no . . . . C12 C6 C7 C8 177.5(10) no . . . . C6 C7 C8 C9 0.2(17) no . . . . C7 C8 C9 Te1 -175.1(10) no . . . . C7 C8 C9 C10 1.7(17) no . . . . Te1 C9 C10 C1 -7.7(17) no . . . . Te1 C9 C10 C5 175.2(6) no . . . . C8 C9 C10 C1 175.7(10) no . . . . C8 C9 C10 C5 -1.3(15) no . . . . C4 C11 C12 C6 4.5(11) no . . . . Te1 C13 C14 C15 178.2(7) no . . . . Te1 C13 C18 C17 179.9(7) no . . . . C14 C13 C18 C17 -2.8(17) no . . . . C18 C13 C14 C15 1.0(17) no . . . . C13 C14 C15 C16 1.3(18) no . . . . C14 C15 C16 C17 -1.9(19) no . . . . C15 C16 C17 C18 0.2(19) no . . . . C16 C17 C18 C13 2.2(18) no . . . . loop_ _geom_contact_atom_site_label_1 _geom_contact_atom_site_label_2 _geom_contact_distance _geom_contact_publ_flag _geom_contact_site_symmetry_1 _geom_contact_site_symmetry_2 Te1 Br1 3.222(3) no . . Br1 C9 3.395(12) no . . F1 O1 2.938(14) no . . F1 O3 2.977(14) no . . F2 O1 2.934(14) no . . F2 O2 2.973(14) no . . F3 O2 2.962(14) no . . F3 O3 2.993(13) no . . C1 C4 2.803(17) no . . C2 C5 2.705(19) no . . C3 C6 3.57(2) no . . C3 C10 2.86(2) no . . C4 C7 3.60(2) no . . C5 C8 2.71(2) no . . C6 C9 2.811(15) no . . C7 C10 2.880(19) no . . C8 C13 3.096(17) no . . C13 C16 2.76(2) no . . C14 C17 2.765(19) no . . C15 C18 2.78(2) no . . Te1 O2 3.371(8) no . 2_545 Ag1 Ag1 3.542(3) no . 2_555 Ag1 S1 3.534(4) no . 1_545 Ag1 O1 3.575(9) no . 1_545 Ag1 O2 2.469(9) no . 2_555 Ag1 O3 2.518(9) no . 1_545 Ag1 O3 2.778(10) no . 2_545 Br1 F1 3.308(8) no . 1_545 Br1 O1 3.239(8) no . 1_545 S1 Ag1 3.534(4) no . 1_565 S1 O3 3.540(10) no . 1_545 F1 Br1 3.308(8) no . 1_565 F1 F2 3.269(12) no . 1_565 F1 C3 3.446(16) no . 3_675 F1 C11 3.441(17) no . 3_685 F2 F1 3.269(12) no . 1_545 F2 F3 3.290(13) no . 1_545 F2 O3 3.337(14) no . 1_545 F2 C3 3.512(15) no . 3_675 F3 F2 3.290(13) no . 1_565 F3 C13 3.500(14) no . 2_565 F3 C14 3.076(15) no . 2_565 F3 C15 3.141(15) no . 2_565 O1 Ag1 3.575(9) no . 1_565 O1 Br1 3.239(8) no . 1_565 O1 O2 3.154(14) no . 2_555 O1 O3 3.100(13) no . 1_545 O2 Te1 3.371(8) no . 2_565 O2 Ag1 2.469(9) no . 2_555 O2 O1 3.154(14) no . 2_555 O2 O3 3.115(13) no . 1_545 O2 C14 3.455(16) no . 2_555 O3 Ag1 2.518(9) no . 1_565 O3 Ag1 2.778(10) no . 2_565 O3 S1 3.540(10) no . 1_565 O3 F2 3.337(14) no . 1_565 O3 O1 3.100(13) no . 1_565 O3 O2 3.115(13) no . 1_565 O3 O3 3.292(15) no . 2_555 C2 C2 3.381(18) no . 3_675 C3 F1 3.446(16) no . 3_675 C3 F2 3.512(15) no . 3_675 C11 F1 3.441(17) no . 3_685 C12 C17 3.534(16) no . 6_655 C13 F3 3.500(14) no . 2_545 C14 F3 3.076(15) no . 2_545 C14 O2 3.455(16) no . 2_555 C14 C18 3.466(19) no . 1_565 C15 F3 3.141(15) no . 2_545 C15 C17 3.488(19) no . 1_565 C15 C18 3.49(2) no . 1_565 C17 C12 3.534(16) no . 6_645 C17 C15 3.488(19) no . 1_545 C18 C14 3.466(19) no . 1_545 C18 C15 3.49(2) no . 1_545 Te1 H8 3.0000 no . . Te1 H14 3.1185 no . . Te1 H18 3.0839 no . . Ag1 H14 3.0483 no . . Br1 H2 2.8243 no . . C1 H3 3.2654 no . . C3 H11A 2.9355 no . . C3 H11B 2.9517 no . . C4 H2 3.2208 no . . C4 H12A 3.0376 no . . C4 H12B 3.0976 no . . C5 H3 3.2333 no . . C5 H7 3.2591 no . . C5 H11A 3.0717 no . . C5 H11B 3.0441 no . . C5 H12A 3.0004 no . . C5 H12B 3.0660 no . . C6 H8 3.1968 no . . C6 H11A 3.1435 no . . C6 H11B 3.0841 no . . C7 H12A 2.9557 no . . C7 H12B 2.9056 no . . C9 H7 3.3330 no . . C10 H2 3.2831 no . . C10 H8 3.2680 no . . C11 H3 2.8614 no . . C12 H7 2.8720 no . . C13 H8 2.4308 no . . C13 H15 3.2644 no . . C13 H17 3.2667 no . . C14 H8 2.9934 no . . C14 H16 3.2273 no . . C14 H18 3.2516 no . . C15 H17 3.2723 no . . C16 H14 3.2268 no . . C16 H18 3.2434 no . . C17 H8 3.5556 no . . C17 H15 3.2759 no . . C18 H8 2.8142 no . . C18 H14 3.2524 no . . C18 H16 3.2375 no . . H2 H3 2.3338 no . . H3 H11A 2.9716 no . . H3 H11B 3.0151 no . . H7 H8 2.3662 no . . H7 H12A 3.0458 no . . H7 H12B 2.9336 no . . H8 H14 3.3449 no . . H8 H18 3.0903 no . . H11A H12A 2.2189 no . . H11A H12B 2.7187 no . . H11B H12A 2.7611 no . . H11B H12B 2.2193 no . . H14 H15 2.3280 no . . H15 H16 2.3254 no . . H16 H17 2.3443 no . . H17 H18 2.3228 no . . Br1 H2 3.0535 no . 3_665 Br1 H3 3.4697 no . 3_675 F1 H2 3.4744 no . 3_675 F1 H3 3.1745 no . 3_675 F1 H3 2.9691 no . 3_685 F1 H11A 2.8755 no . 3_685 F1 H11B 3.2890 no . 3_685 F2 H3 2.9114 no . 3_675 F2 H11B 3.4272 no . 3_675 F2 H14 3.2295 no . 2_555 F2 H15 3.1407 no . 2_555 F3 H14 3.4157 no . 2_555 F3 H14 3.2874 no . 2_565 F3 H15 3.0630 no . 2_555 F3 H15 3.3759 no . 2_565 O2 H14 2.5077 no . 2_555 O3 H14 3.4415 no . 2_565 C1 H11A 3.1316 no . 1_545 C2 H2 2.8562 no . 3_675 C2 H3 3.5380 no . 3_675 C2 H11A 3.0352 no . 1_545 C3 H2 3.0922 no . 3_675 C3 H11A 3.0980 no . 1_545 C4 H11A 3.1795 no . 1_545 C5 H11A 3.2053 no . 1_545 C5 H12A 2.9298 no . 1_545 C6 H12A 3.0866 no . 1_545 C7 H7 2.7948 no . 6_645 C7 H7 3.3612 no . 6_655 C7 H8 3.4197 no . 6_655 C7 H12A 3.1588 no . 1_545 C7 H12A 3.5564 no . 6_645 C7 H18 2.9387 no . 1_565 C8 H7 2.8518 no . 6_645 C8 H12A 3.0734 no . 1_545 C8 H12B 3.3577 no . 6_645 C8 H18 2.7916 no . 1_565 C9 H12A 3.0087 no . 1_545 C10 H11A 3.2424 no . 1_545 C10 H12A 2.9240 no . 1_545 C11 H16 3.5974 no . 6_655 C11 H17 3.5856 no . 6_655 C11 H17 3.3764 no . 6_665 C12 H7 3.3131 no . 6_655 C12 H8 3.2727 no . 6_655 C12 H17 3.5572 no . 6_655 C12 H17 3.1997 no . 6_665 C12 H18 3.5313 no . 6_665 C13 H12B 3.5511 no . 6_645 C14 H18 3.1325 no . 1_565 C15 H12B 3.4653 no . 6_645 C15 H16 3.0400 no . 7_565 C15 H17 3.3958 no . 1_565 C15 H18 3.3607 no . 1_565 C16 H11B 3.0387 no . 6_645 C16 H12B 2.9575 no . 6_645 C16 H15 3.3612 no . 7_565 C16 H16 3.0729 no . 7_565 C17 H11B 3.1951 no . 6_645 C17 H12B 3.5419 no . 6_635 C17 H12B 2.7563 no . 6_645 C17 H15 3.2215 no . 1_545 C18 H7 3.5460 no . 1_545 C18 H8 3.3778 no . 1_545 C18 H12B 3.5619 no . 6_635 C18 H12B 3.0989 no . 6_645 C18 H14 3.3520 no . 1_545 C18 H15 3.4149 no . 1_545 C19 H3 3.5969 no . 3_675 C19 H14 3.5834 no . 2_555 H2 Br1 3.0535 no . 3_665 H2 F1 3.4744 no . 3_675 H2 C2 2.8562 no . 3_675 H2 C3 3.0922 no . 3_675 H2 H2 3.1595 no . 3_665 H2 H2 2.5863 no . 3_675 H2 H3 2.9830 no . 3_675 H2 H11A 3.4838 no . 1_545 H3 Br1 3.4697 no . 3_675 H3 F1 3.1745 no . 3_675 H3 F1 2.9691 no . 3_685 H3 F2 2.9114 no . 3_675 H3 C2 3.5380 no . 3_675 H3 C19 3.5969 no . 3_675 H3 H2 2.9830 no . 3_675 H7 C7 3.3612 no . 6_645 H7 C7 2.7948 no . 6_655 H7 C8 2.8518 no . 6_655 H7 C12 3.3131 no . 6_645 H7 C18 3.5460 no . 1_565 H7 H7 2.6684 no . 6_645 H7 H7 2.6684 no . 6_655 H7 H8 2.7341 no . 6_655 H7 H12A 2.7749 no . 6_645 H7 H12B 3.2162 no . 6_645 H7 H18 2.7625 no . 1_565 H8 C7 3.4197 no . 6_645 H8 C12 3.2727 no . 6_645 H8 C18 3.3778 no . 1_565 H8 H7 2.7341 no . 6_645 H8 H12A 3.3803 no . 6_645 H8 H12B 2.5556 no . 6_645 H8 H18 2.4486 no . 1_565 H11A F1 2.8755 no . 3_685 H11A C1 3.1316 no . 1_565 H11A C2 3.0352 no . 1_565 H11A C3 3.0980 no . 1_565 H11A C4 3.1795 no . 1_565 H11A C5 3.2053 no . 1_565 H11A C10 3.2424 no . 1_565 H11A H2 3.4838 no . 1_565 H11A H17 3.1703 no . 6_665 H11B F1 3.2890 no . 3_685 H11B F2 3.4272 no . 3_675 H11B C16 3.0387 no . 6_655 H11B C17 3.1952 no . 6_655 H11B H16 2.6901 no . 6_655 H11B H17 2.9923 no . 6_655 H11B H17 3.2480 no . 6_665 H12A C5 2.9298 no . 1_565 H12A C6 3.0866 no . 1_565 H12A C7 3.1588 no . 1_565 H12A C7 3.5564 no . 6_655 H12A C8 3.0734 no . 1_565 H12A C9 3.0087 no . 1_565 H12A C10 2.9240 no . 1_565 H12A H7 2.7749 no . 6_655 H12A H8 3.3803 no . 6_655 H12A H17 2.9486 no . 6_665 H12A H18 3.2124 no . 6_665 H12B C8 3.3577 no . 6_655 H12B C13 3.5511 no . 6_655 H12B C15 3.4653 no . 6_655 H12B C16 2.9575 no . 6_655 H12B C17 2.7563 no . 6_655 H12B C17 3.5419 no . 6_665 H12B C18 3.0989 no . 6_655 H12B C18 3.5619 no . 6_665 H12B H7 3.2162 no . 6_655 H12B H8 2.5556 no . 6_655 H12B H16 3.2921 no . 6_655 H12B H17 2.9910 no . 6_655 H12B H17 2.8971 no . 6_665 H12B H18 3.5366 no . 6_655 H12B H18 2.9235 no . 6_665 H14 F2 3.2295 no . 2_555 H14 F3 3.2874 no . 2_545 H14 F3 3.4157 no . 2_555 H14 O2 2.5077 no . 2_555 H14 O3 3.4415 no . 2_545 H14 C18 3.3520 no . 1_565 H14 C19 3.5834 no . 2_555 H14 H18 3.1523 no . 1_565 H15 F2 3.1407 no . 2_555 H15 F3 3.3759 no . 2_545 H15 F3 3.0630 no . 2_555 H15 C16 3.3612 no . 7_565 H15 C17 3.2215 no . 1_565 H15 C18 3.4149 no . 1_565 H15 H16 2.5191 no . 7_565 H15 H17 3.2616 no . 1_565 H15 H18 3.5486 no . 1_565 H16 C11 3.5974 no . 6_645 H16 C15 3.0400 no . 7_565 H16 C16 3.0729 no . 7_565 H16 H11B 2.6901 no . 6_645 H16 H12B 3.2921 no . 6_645 H16 H15 2.5191 no . 7_565 H16 H16 2.5833 no . 7_565 H17 C11 3.3764 no . 6_635 H17 C11 3.5856 no . 6_645 H17 C12 3.1997 no . 6_635 H17 C12 3.5572 no . 6_645 H17 C15 3.3958 no . 1_545 H17 H11A 3.1703 no . 6_635 H17 H11B 3.2480 no . 6_635 H17 H11B 2.9923 no . 6_645 H17 H12A 2.9486 no . 6_635 H17 H12B 2.8971 no . 6_635 H17 H12B 2.9910 no . 6_645 H17 H15 3.2616 no . 1_545 H18 C7 2.9387 no . 1_545 H18 C8 2.7916 no . 1_545 H18 C12 3.5313 no . 6_635 H18 C14 3.1325 no . 1_545 H18 C15 3.3607 no . 1_545 H18 H7 2.7625 no . 1_545 H18 H8 2.4486 no . 1_545 H18 H12A 3.2124 no . 6_635 H18 H12B 2.9235 no . 6_635 H18 H12B 3.5366 no . 6_645 H18 H14 3.1523 no . 1_545 H18 H15 3.5486 no . 1_545 #============================================================================== #============================================================================== # Additional structures and associated data_? identifiers # should be added at this point if there is more than one # structure analysis in the CIF. #============================================================================== # End of CIF #==============================================================================