data_General _audit_creation_date 2015-06-16 _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 'ENTER NAME' _publ_contact_author_email 'ENTER EMAIL ADDRESS' _publ_contact_author_fax 'ENTER FAX NUMBER' _publ_contact_author_phone 'ENTER PHONE NUMBER' _publ_contact_letter ; ENTER TEXT OF LETTER ; _publ_requested_journal 'ENTER JOURNAL NAME HERE' _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 ' FIRST AUTHORS NAME ' ; FIRST AUTHORS FOOTNOTES ; ; FIRST AUTHORS ADDRESS ; _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 ; _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_20150616metaTfMes-2 #============================================================================== # CHEMICAL DATA _chemical_formula_sum 'C19 H15 F6 I N O5 S2' _chemical_formula_moiety 'C19 H15 F6 I N O5 S2' _chemical_formula_weight 642.35 _chemical_melting_point ? #============================================================================== # CRYSTAL DATA _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 1 21/c 1' _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 '+X,+Y,+Z' 2 '-X,1/2+Y,1/2-Z' 3 '-X,-Y,-Z' 4 '+X,1/2-Y,1/2+Z' #------------------------------------------------------------------------------ _cell_length_a 13.1127(2) _cell_length_b 21.3124(3) _cell_length_c 8.87124(10) _cell_angle_alpha 90.0000 _cell_angle_beta 101.3440 _cell_angle_gamma 90.0000 _cell_volume 2430.74(6) _cell_formula_units_Z 4 _cell_measurement_reflns_used 22417 _cell_measurement_theta_min 3.02 _cell_measurement_theta_max 27.45 _cell_measurement_temperature 173 #------------------------------------------------------------------------------ _exptl_crystal_description block _exptl_crystal_colour colorless _exptl_crystal_size_max 0.300 _exptl_crystal_size_mid 0.200 _exptl_crystal_size_min 0.200 _exptl_crystal_density_diffrn 1.755 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1260.00 _exptl_absorpt_coefficient_mu 1.566 _exptl_absorpt_correction_type none #============================================================================== # EXPERIMENTAL DATA _diffrn_ambient_temperature 173 _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.71075 _diffrn_measurement_device_type 'Rigaku R-AXIS RAPID' _diffrn_measurement_method \w _diffrn_detector_area_resol_mean 10.000 _diffrn_reflns_number 23559 _diffrn_reflns_av_R_equivalents 0.0202 _diffrn_reflns_theta_max 27.44 _diffrn_reflns_theta_full 27.44 _diffrn_measured_fraction_theta_max 0.999 _diffrn_measured_fraction_theta_full 0.999 _diffrn_reflns_limit_h_min -17 _diffrn_reflns_limit_h_max 16 _diffrn_reflns_limit_k_min -27 _diffrn_reflns_limit_k_max 27 _diffrn_reflns_limit_l_min -11 _diffrn_reflns_limit_l_max 10 _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 5551 _reflns_number_gt 5130 _reflns_threshold_expression F^2^>2.0\s(F^2^) _refine_ls_structure_factor_coef Fsqd _refine_ls_R_factor_gt 0.0358 _refine_ls_wR_factor_ref 0.1385 _refine_ls_number_restraints 0 _refine_ls_hydrogen_treatment constr _refine_ls_number_reflns 5551 _refine_ls_number_parameters 307 _refine_ls_goodness_of_fit_ref 1.243 _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'w = 1/[\s^2^(Fo^2^)+(0.1000P)^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 0.001 _refine_diff_density_max 1.260 _refine_diff_density_min -0.820 _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) ; '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) ; 'I' 'I' -0.4742 1.8119 ; 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) ; 'N' 'N' 0.0061 0.0033 ; 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 I1 I 0.012086(15) 0.594744(8) 0.742838(19) 0.02985(11) Uani 1.0 4 d . . . S1 S -0.36699(6) 0.65642(3) 0.94253(9) 0.03402(18) Uani 1.0 4 d . . . S2 S 0.17561(6) 0.97054(3) 0.96326(8) 0.03441(18) Uani 1.0 4 d . . . F1 F -0.5439(3) 0.59920(11) 0.8947(4) 0.0655(8) Uani 1.0 4 d . . . F2 F -0.4277(3) 0.55460(11) 1.0682(3) 0.0632(7) Uani 1.0 4 d . . . F3 F -0.42104(19) 0.54439(11) 0.8288(3) 0.0604(6) Uani 1.0 4 d . . . F4 F 0.3516(3) 1.01803(18) 0.9313(5) 0.1115(13) Uani 1.0 4 d . . . F5 F 0.3404(4) 0.9182(3) 0.9050(7) 0.140(2) Uani 1.0 4 d . . . F6 F 0.3570(4) 0.9607(5) 1.1280(5) 0.212(4) Uani 1.0 4 d . . . O1 O -0.3885(2) 0.68148(13) 0.7902(3) 0.0507(7) Uani 1.0 4 d . . . O2 O -0.3931(3) 0.68980(11) 1.0698(3) 0.0490(6) Uani 1.0 4 d . . . O3 O 0.1411(3) 0.98137(19) 0.8022(4) 0.0829(11) Uani 1.0 4 d . . . O4 O 0.1597(5) 1.02359(14) 1.0522(6) 0.1044(15) Uani 1.0 4 d . . . O5 O 0.1466(3) 0.91378(12) 1.0245(5) 0.0696(10) Uani 1.0 4 d . . . N1 N 0.2165(5) 0.3101(3) 0.5062(5) 0.0819(14) Uani 1.0 4 d . . . C1 C -0.0809(3) 0.60234(12) 0.9109(4) 0.0281(6) Uani 1.0 4 d . . . C2 C -0.1825(3) 0.62260(12) 0.8704(3) 0.0295(6) Uani 1.0 4 d . . . C3 C -0.2387(3) 0.62856(12) 0.9872(3) 0.0298(6) Uani 1.0 4 d . . . C4 C -0.1956(3) 0.61388(13) 1.1406(3) 0.0324(6) Uani 1.0 4 d . . . C5 C -0.0931(3) 0.59300(12) 1.1765(4) 0.0352(7) Uani 1.0 4 d . . . C6 C -0.0355(3) 0.58699(12) 1.0619(4) 0.0323(7) Uani 1.0 4 d . . . C7 C -0.4450(3) 0.58460(16) 0.9324(5) 0.0414(8) Uani 1.0 4 d . . . C8 C 0.1271(2) 0.65457(11) 0.8676(3) 0.0265(5) Uani 1.0 4 d . . . C9 C 0.1088(3) 0.71956(12) 0.8600(4) 0.0336(6) Uani 1.0 4 d . . . C10 C 0.1828(3) 0.75690(13) 0.9537(4) 0.0405(7) Uani 1.0 4 d . . . C11 C 0.2682(3) 0.73213(15) 1.0487(4) 0.0389(7) Uani 1.0 4 d . . . C12 C 0.2828(3) 0.66679(15) 1.0518(4) 0.0345(6) Uani 1.0 4 d . . . C13 C 0.2135(3) 0.62676(12) 0.9605(4) 0.0296(6) Uani 1.0 4 d . . . C14 C 0.0142(3) 0.74988(18) 0.7615(5) 0.0488(9) Uani 1.0 4 d . . . C15 C 0.3466(4) 0.77347(19) 1.1524(5) 0.0591(11) Uani 1.0 4 d . . . C16 C 0.2349(3) 0.55708(13) 0.9658(4) 0.0370(7) Uani 1.0 4 d . . . C17 C 0.3146(4) 0.9672(3) 0.9865(6) 0.0696(13) Uani 1.0 4 d . . . C18 C 0.3050(5) 0.3222(2) 0.5376(5) 0.0594(12) Uani 1.0 4 d . . . C19 C 0.4117(5) 0.3364(2) 0.5762(5) 0.0698(13) Uani 1.0 4 d . . . H2 H -0.2130 0.6321 0.7667 0.0354 Uiso 1.0 4 calc R . . H4 H -0.2356 0.6181 1.2184 0.0389 Uiso 1.0 4 calc R . . H5 H -0.0626 0.5828 1.2797 0.0422 Uiso 1.0 4 calc R . . H6 H 0.0344 0.5726 1.0861 0.0387 Uiso 1.0 4 calc R . . H10 H 0.1735 0.8011 0.9514 0.0486 Uiso 1.0 4 calc R . . H12 H 0.3418 0.6496 1.1184 0.0414 Uiso 1.0 4 calc R . . H14A H 0.0366 0.7795 0.6900 0.0585 Uiso 1.0 4 calc R . . H14B H -0.0254 0.7723 0.8274 0.0585 Uiso 1.0 4 calc R . . H14C H -0.0297 0.7174 0.7032 0.0585 Uiso 1.0 4 calc R . . H15A H 0.3116 0.7964 1.2234 0.0709 Uiso 1.0 4 calc R . . H15B H 0.3768 0.8034 1.0896 0.0709 Uiso 1.0 4 calc R . . H15C H 0.4018 0.7473 1.2112 0.0709 Uiso 1.0 4 calc R . . H16A H 0.2378 0.5416 1.0705 0.0444 Uiso 1.0 4 calc R . . H16B H 0.3016 0.5491 0.9353 0.0444 Uiso 1.0 4 calc R . . H16C H 0.1792 0.5354 0.8950 0.0444 Uiso 1.0 4 calc R . . H19A H 0.4450 0.3255 0.4900 0.0837 Uiso 1.0 4 calc R . . H19B H 0.4439 0.3123 0.6673 0.0837 Uiso 1.0 4 calc R . . H19C H 0.4206 0.3814 0.5982 0.0837 Uiso 1.0 4 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 I1 0.02553(16) 0.03493(17) 0.02982(16) -0.00375(6) 0.00720(10) -0.00644(5) S1 0.0322(4) 0.0390(4) 0.0333(4) 0.0057(3) 0.0123(3) 0.0039(3) S2 0.0347(4) 0.0409(4) 0.0281(4) 0.0035(3) 0.0073(3) 0.0020(3) F1 0.0325(14) 0.0742(16) 0.092(2) 0.0034(10) 0.0170(13) -0.0091(12) F2 0.0713(18) 0.0600(13) 0.0600(14) -0.0184(12) 0.0174(12) 0.0108(10) F3 0.0499(14) 0.0605(13) 0.0704(15) 0.0013(10) 0.0107(12) -0.0272(11) F4 0.083(3) 0.145(3) 0.114(3) -0.066(3) 0.037(2) -0.002(3) F5 0.103(4) 0.147(4) 0.199(5) 0.068(3) 0.100(4) 0.044(4) F6 0.056(3) 0.487(12) 0.075(3) -0.021(5) -0.028(2) 0.079(5) O1 0.0456(15) 0.0702(16) 0.0391(13) 0.0205(12) 0.0150(11) 0.0163(11) O2 0.0541(16) 0.0452(12) 0.0531(14) 0.0102(11) 0.0239(12) -0.0015(10) O3 0.057(2) 0.148(4) 0.0391(15) -0.006(2) -0.0030(14) 0.0152(17) O4 0.143(5) 0.0514(18) 0.143(4) 0.014(2) 0.089(4) -0.018(2) O5 0.075(3) 0.0452(14) 0.105(3) 0.0065(13) 0.058(3) 0.0169(14) N1 0.089(4) 0.104(4) 0.051(3) 0.033(3) 0.011(3) -0.011(2) C1 0.0282(15) 0.0296(13) 0.0272(14) -0.0054(10) 0.0071(11) -0.0016(9) C2 0.0299(15) 0.0338(14) 0.0247(12) -0.0043(10) 0.0052(10) -0.0002(10) C3 0.0267(14) 0.0346(14) 0.0290(13) -0.0003(10) 0.0076(11) 0.0013(10) C4 0.0369(16) 0.0364(14) 0.0254(13) -0.0031(12) 0.0098(11) -0.0022(11) C5 0.0372(19) 0.0372(16) 0.0294(15) -0.0053(10) 0.0023(13) 0.0043(10) C6 0.0300(16) 0.0332(14) 0.0320(15) -0.0037(11) 0.0024(12) 0.0027(10) C7 0.0316(18) 0.0481(17) 0.0450(19) 0.0027(13) 0.0090(14) -0.0025(13) C8 0.0257(13) 0.0267(13) 0.0273(13) -0.0032(10) 0.0061(10) -0.0019(9) C9 0.0319(15) 0.0251(13) 0.0457(17) 0.0029(10) 0.0125(13) 0.0033(11) C10 0.0458(19) 0.0260(14) 0.0537(19) -0.0053(12) 0.0196(15) -0.0054(12) C11 0.0350(17) 0.0371(15) 0.0464(17) -0.0106(12) 0.0128(13) -0.0115(13) C12 0.0284(15) 0.0417(15) 0.0323(15) 0.0005(12) 0.0032(12) -0.0048(12) C13 0.0275(14) 0.0286(14) 0.0344(14) 0.0008(10) 0.0099(11) -0.0004(10) C14 0.047(3) 0.034(2) 0.062(3) 0.0083(14) 0.0044(17) 0.0131(14) C15 0.061(3) 0.053(2) 0.063(3) -0.0239(18) 0.012(2) -0.0261(18) C16 0.0346(16) 0.0308(14) 0.0456(17) 0.0099(12) 0.0078(13) 0.0055(12) C17 0.035(2) 0.118(4) 0.055(3) 0.004(3) 0.0071(18) 0.028(3) C18 0.088(4) 0.059(3) 0.0314(18) 0.025(3) 0.012(2) -0.0006(16) C19 0.095(4) 0.067(3) 0.045(3) -0.003(3) 0.010(3) -0.0017(18) #============================================================================== _computing_data_collection 'RAPID AUTO (Rigaku, ????)' _computing_cell_refinement 'RAPID AUTO' _computing_data_reduction 'RAPID AUTO' _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 I1 C1 2.110(4) yes . . I1 C8 2.114(3) yes . . S1 O1 1.429(3) yes . . S1 O2 1.432(3) yes . . S1 C3 1.755(3) yes . . S1 C7 1.833(4) yes . . S2 O3 1.430(3) yes . . S2 O4 1.418(5) yes . . S2 O5 1.409(4) yes . . S2 C17 1.795(5) yes . . F1 C7 1.311(5) yes . . F2 C7 1.343(5) yes . . F3 C7 1.338(5) yes . . F4 C17 1.321(7) yes . . F5 C17 1.350(8) yes . . F6 C17 1.277(6) yes . . N1 C18 1.168(8) yes . . C1 C2 1.379(4) yes . . C1 C6 1.394(4) yes . . C2 C3 1.390(5) yes . . C3 C4 1.402(4) yes . . C4 C5 1.391(5) yes . . C5 C6 1.387(6) yes . . C8 C9 1.405(4) yes . . C8 C13 1.395(4) yes . . C9 C10 1.396(5) yes . . C9 C14 1.514(5) yes . . C10 C11 1.368(5) yes . . C11 C12 1.405(5) yes . . C11 C15 1.519(5) yes . . C12 C13 1.386(4) yes . . C13 C16 1.510(4) yes . . C18 C19 1.406(9) yes . . C2 H2 0.950 no . . C4 H4 0.950 no . . C5 H5 0.950 no . . C6 H6 0.950 no . . C10 H10 0.950 no . . C12 H12 0.950 no . . C14 H14A 0.980 no . . C14 H14B 0.980 no . . C14 H14C 0.980 no . . C15 H15A 0.980 no . . C15 H15B 0.980 no . . C15 H15C 0.980 no . . C16 H16A 0.980 no . . C16 H16B 0.980 no . . C16 H16C 0.980 no . . C19 H19A 0.980 no . . C19 H19B 0.980 no . . C19 H19C 0.980 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 C1 I1 C8 92.04(11) yes . . . O1 S1 O2 121.80(16) yes . . . O1 S1 C3 109.99(16) yes . . . O1 S1 C7 105.15(16) yes . . . O2 S1 C3 110.95(15) yes . . . O2 S1 C7 103.64(17) yes . . . C3 S1 C7 103.28(15) yes . . . O3 S2 O4 112.0(3) yes . . . O3 S2 O5 117.9(3) yes . . . O3 S2 C17 103.6(3) yes . . . O4 S2 O5 112.9(3) yes . . . O4 S2 C17 103.0(3) yes . . . O5 S2 C17 105.5(3) yes . . . I1 C1 C2 120.2(2) yes . . . I1 C1 C6 117.6(3) yes . . . C2 C1 C6 122.2(3) yes . . . C1 C2 C3 117.4(3) yes . . . S1 C3 C2 119.2(2) yes . . . S1 C3 C4 118.7(3) yes . . . C2 C3 C4 122.1(3) yes . . . C3 C4 C5 118.7(3) yes . . . C4 C5 C6 120.2(3) yes . . . C1 C6 C5 119.4(3) yes . . . S1 C7 F1 109.2(3) yes . . . S1 C7 F2 111.0(3) yes . . . S1 C7 F3 111.4(3) yes . . . F1 C7 F2 109.0(4) yes . . . F1 C7 F3 109.3(3) yes . . . F2 C7 F3 106.8(3) yes . . . I1 C8 C9 118.17(19) yes . . . I1 C8 C13 117.76(18) yes . . . C9 C8 C13 123.9(3) yes . . . C8 C9 C10 116.2(3) yes . . . C8 C9 C14 124.1(3) yes . . . C10 C9 C14 119.7(3) yes . . . C9 C10 C11 122.4(3) yes . . . C10 C11 C12 119.1(3) yes . . . C10 C11 C15 121.6(3) yes . . . C12 C11 C15 119.3(3) yes . . . C11 C12 C13 121.8(3) yes . . . C8 C13 C12 116.5(3) yes . . . C8 C13 C16 124.1(3) yes . . . C12 C13 C16 119.4(3) yes . . . S2 C17 F4 111.3(4) yes . . . S2 C17 F5 109.0(4) yes . . . S2 C17 F6 110.7(4) yes . . . F4 C17 F5 106.7(5) yes . . . F4 C17 F6 109.5(6) yes . . . F5 C17 F6 109.6(6) yes . . . N1 C18 C19 179.7(5) yes . . . C1 C2 H2 121.289 no . . . C3 C2 H2 121.292 no . . . C3 C4 H4 120.669 no . . . C5 C4 H4 120.646 no . . . C4 C5 H5 119.908 no . . . C6 C5 H5 119.908 no . . . C1 C6 H6 120.288 no . . . C5 C6 H6 120.294 no . . . C9 C10 H10 118.802 no . . . C11 C10 H10 118.801 no . . . C11 C12 H12 119.089 no . . . C13 C12 H12 119.074 no . . . C9 C14 H14A 109.480 no . . . C9 C14 H14B 109.476 no . . . C9 C14 H14C 109.463 no . . . H14A C14 H14B 109.466 no . . . H14A C14 H14C 109.473 no . . . H14B C14 H14C 109.469 no . . . C11 C15 H15A 109.475 no . . . C11 C15 H15B 109.476 no . . . C11 C15 H15C 109.464 no . . . H15A C15 H15B 109.469 no . . . H15A C15 H15C 109.471 no . . . H15B C15 H15C 109.472 no . . . C13 C16 H16A 109.470 no . . . C13 C16 H16B 109.478 no . . . C13 C16 H16C 109.464 no . . . H16A C16 H16B 109.479 no . . . H16A C16 H16C 109.465 no . . . H16B C16 H16C 109.472 no . . . C18 C19 H19A 109.468 no . . . C18 C19 H19B 109.474 no . . . C18 C19 H19C 109.469 no . . . H19A C19 H19B 109.473 no . . . H19A C19 H19C 109.471 no . . . H19B C19 H19C 109.473 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 C1 I1 C8 C9 -78.5(2) no . . . . C1 I1 C8 C13 97.4(2) no . . . . C8 I1 C1 C2 123.97(18) no . . . . C8 I1 C1 C6 -55.27(17) no . . . . O1 S1 C3 C2 -11.8(3) no . . . . O1 S1 C3 C4 167.25(18) no . . . . O1 S1 C7 F1 -62.8(3) no . . . . O1 S1 C7 F2 177.0(3) no . . . . O1 S1 C7 F3 58.0(3) no . . . . O2 S1 C3 C2 -149.53(18) no . . . . O2 S1 C3 C4 29.6(3) no . . . . O2 S1 C7 F1 66.1(3) no . . . . O2 S1 C7 F2 -54.2(3) no . . . . O2 S1 C7 F3 -173.1(2) no . . . . C3 S1 C7 F1 -178.1(3) no . . . . C3 S1 C7 F2 61.6(3) no . . . . C3 S1 C7 F3 -57.3(3) no . . . . C7 S1 C3 C2 100.0(2) no . . . . C7 S1 C3 C4 -80.9(3) no . . . . O3 S2 C17 F4 54.8(4) no . . . . O3 S2 C17 F5 -62.6(4) no . . . . O3 S2 C17 F6 176.8(4) no . . . . O4 S2 C17 F4 -62.1(4) no . . . . O4 S2 C17 F5 -179.5(3) no . . . . O4 S2 C17 F6 59.9(4) no . . . . O5 S2 C17 F4 179.3(3) no . . . . O5 S2 C17 F5 61.9(4) no . . . . O5 S2 C17 F6 -58.7(4) no . . . . I1 C1 C2 C3 -177.94(15) no . . . . I1 C1 C6 C5 178.25(15) no . . . . C2 C1 C6 C5 -1.0(4) no . . . . C6 C1 C2 C3 1.3(4) no . . . . C1 C2 C3 S1 178.1(2) no . . . . C1 C2 C3 C4 -0.9(4) no . . . . S1 C3 C4 C5 -178.71(17) no . . . . C2 C3 C4 C5 0.3(4) no . . . . C3 C4 C5 C6 -0.0(4) no . . . . C4 C5 C6 C1 0.3(4) no . . . . I1 C8 C9 C10 175.08(18) no . . . . I1 C8 C9 C14 -3.3(4) no . . . . I1 C8 C13 C12 -174.22(18) no . . . . I1 C8 C13 C16 6.1(4) no . . . . C9 C8 C13 C12 1.4(5) no . . . . C9 C8 C13 C16 -178.3(3) no . . . . C13 C8 C9 C10 -0.5(5) no . . . . C13 C8 C9 C14 -178.9(3) no . . . . C8 C9 C10 C11 -0.4(5) no . . . . C14 C9 C10 C11 178.1(3) no . . . . C9 C10 C11 C12 0.4(6) no . . . . C9 C10 C11 C15 -178.5(3) no . . . . C10 C11 C12 C13 0.5(6) no . . . . C15 C11 C12 C13 179.5(4) no . . . . C11 C12 C13 C8 -1.4(5) no . . . . C11 C12 C13 C16 178.3(3) 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 I1 C14 3.310(4) no . . I1 C16 3.289(3) no . . F1 O1 2.972(4) no . . F1 O2 2.973(4) no . . F2 O2 2.916(4) no . . F2 C3 3.138(4) no . . F2 C4 3.240(4) no . . F3 O1 2.982(4) no . . F3 C2 3.499(4) no . . F3 C3 3.097(4) no . . F4 O3 2.880(6) no . . F4 O4 2.926(8) no . . F5 O3 2.922(6) no . . F5 O5 2.941(8) no . . F6 O4 2.874(8) no . . F6 O5 2.908(7) no . . O1 C2 2.936(4) no . . O2 C4 3.013(4) no . . C1 C4 2.771(5) no . . C2 C5 2.809(4) no . . C3 C6 2.762(5) no . . C4 C7 3.482(5) no . . C6 C8 3.322(5) no . . C8 C11 2.751(4) no . . C9 C12 2.800(4) no . . C10 C13 2.802(4) no . . I1 O3 3.117(4) no . 2_546 I1 O4 3.450(5) no . 2_546 I1 O5 2.871(5) no . 4_564 F1 F2 3.323(4) no . 3_467 F1 F6 2.776(6) no . 4_464 F1 C12 3.229(5) no . 1_455 F1 C13 3.397(5) no . 1_455 F1 C15 3.582(5) no . 4_464 F1 C16 3.215(5) no . 1_455 F2 F1 3.323(4) no . 3_467 F2 F2 3.095(4) no . 3_467 F2 F3 3.152(4) no . 3_467 F2 F6 3.339(7) no . 2_547 F2 C7 3.404(5) no . 3_467 F2 C16 3.528(5) no . 3_567 F3 F2 3.152(4) no . 3_467 F3 F4 2.701(5) no . 2_546 F3 F6 3.101(5) no . 4_464 F3 C16 3.493(4) no . 3_567 F4 F3 2.701(5) no . 2_556 F4 C19 3.390(6) no . 4_565 F5 C12 3.569(7) no . 4_564 F6 F1 2.776(6) no . 4_665 F6 F2 3.339(7) no . 2_557 F6 F3 3.101(5) no . 4_665 F6 C7 3.493(6) no . 4_665 O1 O2 3.362(4) no . 4_564 O1 C15 3.580(6) no . 4_464 O1 C18 3.445(6) no . 2_556 O1 C18 3.303(6) no . 3_566 O1 C19 3.542(6) no . 2_556 O1 C19 3.227(5) no . 3_566 O2 O1 3.362(4) no . 4_565 O2 C18 3.261(6) no . 2_556 O2 C18 3.457(5) no . 3_567 O2 C19 3.373(5) no . 2_556 O2 C19 3.246(6) no . 3_567 O3 I1 3.117(4) no . 2_556 O3 C1 3.202(5) no . 2_556 O3 C2 3.468(5) no . 2_556 O3 C5 3.442(5) no . 4_564 O3 C6 3.176(5) no . 4_564 O3 C16 3.540(5) no . 4_564 O4 I1 3.450(5) no . 2_556 O4 C4 3.294(6) no . 2_557 O4 C5 3.093(7) no . 2_557 O5 I1 2.871(5) no . 4_565 O5 C8 3.430(5) no . 4_565 O5 C10 3.452(4) no . . N1 C2 3.582(5) no . 3_566 N1 C4 3.586(6) no . 3_567 C1 O3 3.202(5) no . 2_546 C2 O3 3.468(5) no . 2_546 C2 N1 3.582(5) no . 3_566 C4 O4 3.294(6) no . 2_547 C4 N1 3.586(6) no . 3_567 C5 O3 3.442(5) no . 4_565 C5 O4 3.093(7) no . 2_547 C6 O3 3.176(5) no . 4_565 C7 F2 3.404(5) no . 3_467 C7 F6 3.493(6) no . 4_464 C8 O5 3.430(5) no . 4_564 C10 O5 3.452(4) no . . C12 F1 3.229(5) no . 1_655 C12 F5 3.569(7) no . 4_565 C13 F1 3.397(5) no . 1_655 C15 F1 3.582(5) no . 4_665 C15 O1 3.580(6) no . 4_665 C16 F1 3.215(5) no . 1_655 C16 F2 3.528(5) no . 3_567 C16 F3 3.493(4) no . 3_567 C16 O3 3.540(5) no . 4_565 C18 O1 3.445(6) no . 2_546 C18 O1 3.303(6) no . 3_566 C18 O2 3.261(6) no . 2_546 C18 O2 3.457(5) no . 3_567 C19 F4 3.390(6) no . 4_564 C19 O1 3.542(6) no . 2_546 C19 O1 3.227(5) no . 3_566 C19 O2 3.373(5) no . 2_546 C19 O2 3.246(6) no . 3_567 I1 H2 3.1036 no . . I1 H6 3.0386 no . . I1 H14C 2.6805 no . . I1 H16C 2.6577 no . . S1 H2 2.8322 no . . S1 H4 2.8228 no . . F2 H4 2.9380 no . . F3 H2 3.4405 no . . O1 H2 2.5758 no . . O2 H4 2.6964 no . . N1 H19A 3.0448 no . . N1 H19B 3.0418 no . . N1 H19C 3.0449 no . . C1 H5 3.2603 no . . C1 H14C 3.2170 no . . C2 H4 3.2971 no . . C2 H6 3.2783 no . . C2 H14C 3.3867 no . . C3 H5 3.2644 no . . C4 H2 3.3026 no . . C4 H6 3.2670 no . . C6 H2 3.2867 no . . C6 H4 3.2685 no . . C7 H4 3.4279 no . . C8 H6 3.0361 no . . C8 H10 3.2404 no . . C8 H12 3.2289 no . . C8 H14A 3.2008 no . . C8 H14B 3.1843 no . . C8 H14C 2.6399 no . . C8 H16A 3.1813 no . . C8 H16B 3.1802 no . . C8 H16C 2.6294 no . . C10 H12 3.2431 no . . C10 H14A 2.7591 no . . C10 H14B 2.7588 no . . C10 H14C 3.3126 no . . C10 H15A 2.7750 no . . C10 H15B 2.7748 no . . C10 H15C 3.3062 no . . C12 H10 3.2468 no . . C12 H15A 3.1417 no . . C12 H15B 3.1530 no . . C12 H15C 2.5514 no . . C12 H16A 2.7453 no . . C12 H16B 2.7431 no . . C12 H16C 3.2981 no . . C13 H6 3.0204 no . . C14 H10 2.6473 no . . C15 H10 2.6618 no . . C15 H12 2.6572 no . . C16 H6 3.0445 no . . C16 H12 2.6336 no . . H2 H14C 3.1511 no . . H4 H5 2.3492 no . . H5 H6 2.3396 no . . H6 H16A 2.7777 no . . H6 H16C 2.8945 no . . H10 H14A 2.6782 no . . H10 H14B 2.6944 no . . H10 H14C 3.5808 no . . H10 H15A 2.7193 no . . H10 H15B 2.7065 no . . H10 H15C 3.5888 no . . H12 H15A 3.3121 no . . H12 H15B 3.3264 no . . H12 H15C 2.3191 no . . H12 H16A 2.6667 no . . H12 H16B 2.6772 no . . H12 H16C 3.5680 no . . S1 H19B 3.5526 no . 2_556 S2 H5 3.4206 no . 4_564 F1 H12 2.9162 no . 1_455 F1 H15A 3.1167 no . 4_464 F1 H15B 3.4076 no . 4_464 F1 H16B 2.3797 no . 1_455 F2 H16B 3.5157 no . 1_455 F2 H16B 2.7632 no . 3_567 F2 H19C 3.2437 no . 3_567 F3 H16A 3.0138 no . 3_567 F3 H16B 3.0840 no . 3_567 F4 H2 3.3235 no . 2_556 F4 H16A 3.4937 no . 4_564 F4 H19A 3.5548 no . 4_565 F4 H19C 2.6603 no . 4_565 F5 H10 3.3974 no . . F5 H12 2.9280 no . 4_564 F5 H15B 2.9310 no . . F5 H16A 3.1276 no . 4_564 F5 H19A 3.4136 no . 2_656 F5 H19C 3.2359 no . 2_656 F6 H15B 3.3844 no . . F6 H16B 2.9626 no . 4_565 F6 H19C 3.4908 no . 4_565 O1 H15B 3.2545 no . 4_464 O1 H15C 3.0984 no . 4_464 O1 H19A 2.4547 no . 3_566 O1 H19B 2.9251 no . 2_556 O2 H15C 3.4105 no . 1_455 O2 H19A 2.9950 no . 2_556 O2 H19B 3.3368 no . 2_556 O2 H19B 2.5491 no . 3_567 O2 H19C 3.3953 no . 3_567 O3 H2 3.4364 no . 2_556 O3 H5 2.9730 no . 4_564 O3 H6 2.4289 no . 4_564 O3 H16A 2.6635 no . 4_564 O4 H4 2.8965 no . 2_557 O4 H5 2.4866 no . 2_557 O4 H16C 3.2536 no . 4_565 O5 H5 3.1464 no . 4_564 O5 H10 2.5297 no . . O5 H15A 3.5425 no . . O5 H16C 3.4073 no . 4_565 N1 H2 2.7075 no . 3_566 N1 H4 2.8516 no . 3_567 N1 H14B 3.2508 no . 2_546 N1 H14C 2.8295 no . 3_566 C4 H14B 3.4865 no . 4_565 C4 H16C 3.2082 no . 3_567 C5 H14A 3.1955 no . 4_565 C5 H14B 3.2178 no . 4_565 C5 H16C 2.9804 no . 3_567 C6 H14A 3.1396 no . 4_565 C6 H16C 3.2842 no . 3_567 C7 H16B 3.4127 no . 1_455 C7 H16B 3.4875 no . 3_567 C8 H14A 3.5907 no . 4_565 C8 H15A 3.1302 no . 4_564 C9 H14A 3.2484 no . 4_565 C9 H15A 3.1507 no . 4_564 C10 H14A 3.2016 no . 4_565 C10 H15A 3.1104 no . 4_564 C11 H14A 3.5148 no . 4_565 C11 H15A 3.1084 no . 4_564 C12 H15A 3.1102 no . 4_564 C13 H15A 3.1338 no . 4_564 C15 H19A 3.4144 no . 2_656 C15 H19B 3.4245 no . 3_667 C17 H19C 3.5762 no . 4_565 C18 H2 2.9001 no . 3_566 C18 H4 2.8126 no . 3_567 C19 H4 3.3540 no . 3_567 C19 H15B 3.4582 no . 2_646 C19 H15C 3.3022 no . 3_667 H2 F4 3.3235 no . 2_546 H2 O3 3.4364 no . 2_546 H2 N1 2.7075 no . 3_566 H2 C18 2.9001 no . 3_566 H2 H19A 3.5400 no . 3_566 H4 O4 2.8965 no . 2_547 H4 N1 2.8516 no . 3_567 H4 C18 2.8126 no . 3_567 H4 C19 3.3540 no . 3_567 H4 H14B 3.5968 no . 4_565 H4 H16C 3.5425 no . 3_567 H4 H19B 3.4316 no . 3_567 H4 H19C 3.1760 no . 3_567 H5 S2 3.4206 no . 4_565 H5 O3 2.9730 no . 4_565 H5 O4 2.4866 no . 2_547 H5 O5 3.1464 no . 4_565 H5 H14A 3.3676 no . 4_565 H5 H14B 3.1412 no . 4_565 H5 H16C 3.1872 no . 3_567 H6 O3 2.4289 no . 4_565 H6 H6 3.4883 no . 3_567 H6 H14A 3.2832 no . 4_565 H10 F5 3.3974 no . . H10 O5 2.5297 no . . H10 H14A 3.4855 no . 4_565 H12 F1 2.9162 no . 1_655 H12 F5 2.9280 no . 4_565 H12 H19B 3.1735 no . 3_667 H14A C5 3.1955 no . 4_564 H14A C6 3.1396 no . 4_564 H14A C8 3.5907 no . 4_564 H14A C9 3.2484 no . 4_564 H14A C10 3.2016 no . 4_564 H14A C11 3.5148 no . 4_564 H14A H5 3.3676 no . 4_564 H14A H6 3.2832 no . 4_564 H14A H10 3.4855 no . 4_564 H14A H14B 3.3466 no . 4_564 H14B N1 3.2508 no . 2_556 H14B C4 3.4865 no . 4_564 H14B C5 3.2178 no . 4_564 H14B H4 3.5968 no . 4_564 H14B H5 3.1412 no . 4_564 H14B H14A 3.3466 no . 4_565 H14B H14C 3.3522 no . 4_565 H14C N1 2.8295 no . 3_566 H14C H14B 3.3522 no . 4_564 H15A F1 3.1167 no . 4_665 H15A O5 3.5425 no . . H15A C8 3.1302 no . 4_565 H15A C9 3.1507 no . 4_565 H15A C10 3.1104 no . 4_565 H15A C11 3.1084 no . 4_565 H15A C12 3.1102 no . 4_565 H15A C13 3.1338 no . 4_565 H15B F1 3.4076 no . 4_665 H15B F5 2.9310 no . . H15B F6 3.3844 no . . H15B O1 3.2545 no . 4_665 H15B C19 3.4582 no . 2_656 H15B H19A 2.6141 no . 2_656 H15B H19B 3.5877 no . 2_656 H15C O1 3.0984 no . 4_665 H15C O2 3.4105 no . 1_655 H15C C19 3.3022 no . 3_667 H15C H19A 3.3781 no . 2_656 H15C H19A 3.3723 no . 3_667 H15C H19B 2.4520 no . 3_667 H16A F3 3.0138 no . 3_567 H16A F4 3.4937 no . 4_565 H16A F5 3.1276 no . 4_565 H16A O3 2.6635 no . 4_565 H16B F1 2.3797 no . 1_655 H16B F2 3.5157 no . 1_655 H16B F2 2.7632 no . 3_567 H16B F3 3.0840 no . 3_567 H16B F6 2.9626 no . 4_564 H16B C7 3.4127 no . 1_655 H16B C7 3.4875 no . 3_567 H16C O4 3.2536 no . 4_564 H16C O5 3.4073 no . 4_564 H16C C4 3.2082 no . 3_567 H16C C5 2.9804 no . 3_567 H16C C6 3.2842 no . 3_567 H16C H4 3.5425 no . 3_567 H16C H5 3.1872 no . 3_567 H19A F4 3.5548 no . 4_564 H19A F5 3.4136 no . 2_646 H19A O1 2.4547 no . 3_566 H19A O2 2.9950 no . 2_546 H19A C15 3.4144 no . 2_646 H19A H2 3.5400 no . 3_566 H19A H15B 2.6141 no . 2_646 H19A H15C 3.3781 no . 2_646 H19A H15C 3.3723 no . 3_667 H19B S1 3.5526 no . 2_546 H19B O1 2.9251 no . 2_546 H19B O2 3.3368 no . 2_546 H19B O2 2.5491 no . 3_567 H19B C15 3.4245 no . 3_667 H19B H4 3.4316 no . 3_567 H19B H12 3.1735 no . 3_667 H19B H15B 3.5877 no . 2_646 H19B H15C 2.4520 no . 3_667 H19C F2 3.2437 no . 3_567 H19C F4 2.6603 no . 4_564 H19C F5 3.2359 no . 2_646 H19C F6 3.4908 no . 4_564 H19C O2 3.3953 no . 3_567 H19C C17 3.5762 no . 4_564 H19C H4 3.1760 no . 3_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 #==============================================================================