data_General _audit_creation_date '2008-12-03' _audit_creation_method 'by CrystalStructure 3.8' _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/MSC and Rigaku Corporation. (2006). CrystalStructure (Version 3.8). Single Crystal Structure Analysis Software. Rigaku/MSC, 9009 TX, USA 77381-5209. Rigaku, Tokyo 196-8666, Japan. Carruthers, J.R., Rollett,J.S., Betteridge, P.W., Kinna, D., Pearce, L., Larsen, A., and Gabe, E.(1999) CRYSTALS Issue 11, Chemical Crystallography Laboratory, Oxford, UK. ; _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__yka34 #============================================================================== # CHEMICAL DATA _chemical_formula_sum 'C10 H7 F3 N2 O2 S ' _chemical_formula_moiety 'C10 H7 F3 N2 O2 S ' _chemical_formula_weight 276.23 _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 6.808(3) _cell_length_b 9.009(3) _cell_length_c 10.357(4) _cell_angle_alpha 65.29(3) _cell_angle_beta 81.76(3) _cell_angle_gamma 66.58(3) _cell_volume 529.4(4) _cell_formula_units_Z 2 _cell_measurement_reflns_used 4853 _cell_measurement_theta_min 3.3 _cell_measurement_theta_max 27.5 _cell_measurement_temperature 93.1 #------------------------------------------------------------------------------ _exptl_crystal_description 'prism' _exptl_crystal_colour 'colorless' _exptl_crystal_size_max 0.20 _exptl_crystal_size_mid 0.20 _exptl_crystal_size_min 0.20 _exptl_crystal_density_diffrn 1.733 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 280.00 _exptl_absorpt_coefficient_mu 0.344 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; Higashi, T. (1995). Program for Absorption Correction. Rigaku Corporation, Tokyo, Japan. ; _exptl_absorpt_correction_T_min 0.643 _exptl_absorpt_correction_T_max 0.934 #============================================================================== # EXPERIMENTAL DATA _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.71075 _diffrn_measurement_device_type 'Rigaku RAXIS-RAPID' _diffrn_measurement_method \w _diffrn_detector_area_resol_mean 10.00 _diffrn_reflns_number 5254 _diffrn_reflns_av_R_equivalents 0.022 _diffrn_reflns_theta_max 27.48 _diffrn_measured_fraction_theta_max 0.989 _diffrn_reflns_theta_full 27.48 _diffrn_measured_fraction_theta_full 0.989 _diffrn_reflns_limit_h_min -8 _diffrn_reflns_limit_h_max 8 _diffrn_reflns_limit_k_min -11 _diffrn_reflns_limit_k_max 11 _diffrn_reflns_limit_l_min -13 _diffrn_reflns_limit_l_max 13 #============================================================================== # 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 2407 _reflns_number_gt 4401 _reflns_threshold_expression F^2^>2.0\s(F^2^) _refine_ls_structure_factor_coef Fsqd _refine_ls_R_factor_gt 0.0332 _refine_ls_wR_factor_ref 0.0880 _refine_ls_hydrogen_treatment refall _refine_ls_number_reflns 5242 _refine_ls_number_parameters 170 _refine_ls_goodness_of_fit_ref 1.008 _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'w = 1/[0.0010Fo^2^ + 1.0000\s(Fo^2^)]/(4Fo^2^)' _refine_ls_shift/su_max 0.0000 _refine_diff_density_max 1.39 _refine_diff_density_min -0.64 _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' 0.003 0.002 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; 'H' 'H' 0.000 0.000 ; International Tables for Crystallography (1992, Vol. C, Table 6.1.1.4) ; 'F' 'F' 0.017 0.010 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; 'N' 'N' 0.006 0.003 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; 'O' 'O' 0.011 0.006 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; 'S' 'S' 0.125 0.123 ; 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 S(1) S 0.49923(4) 0.88290(3) 0.78231(3) 0.01358(6) Uani 1.00 1 d . . . F(2) F 0.87899(10) 0.67569(9) 0.90301(8) 0.02530(17) Uani 1.00 1 d . . . F(3) F 0.63660(11) 0.75192(9) 1.04650(7) 0.02382(16) Uani 1.00 1 d . . . F(4) F 0.76922(11) 0.93778(9) 0.89831(8) 0.02543(17) Uani 1.00 1 d . . . O(5) O 0.59974(12) 0.95291(9) 0.65099(8) 0.01847(18) Uani 1.00 1 d . . . O(6) O 0.31536(12) 0.99854(10) 0.82570(9) 0.02186(19) Uani 1.00 1 d . . . N(7) N 0.59565(13) 0.60194(11) 0.74437(9) 0.01281(19) Uani 1.00 1 d . . . N(8) N 0.44973(14) 0.71653(11) 0.80623(10) 0.0156(2) Uani 1.00 1 d . . . C(9) C 0.70652(16) 0.80893(13) 0.91531(11) 0.0154(2) Uani 1.00 1 d . . . C(10) C 0.70445(16) 0.43152(13) 0.83862(11) 0.0149(2) Uani 1.00 1 d . . . C(11) C 0.72658(15) 0.56957(13) 0.39818(11) 0.0135(2) Uani 1.00 1 d . . . C(12) C 0.60450(15) 0.64887(12) 0.60420(11) 0.0128(2) Uani 1.00 1 d . . . C(13) C 0.82824(16) 0.44107(13) 0.34672(11) 0.0154(2) Uani 1.00 1 d . . . C(14) C 0.92860(16) 0.26294(14) 0.44066(12) 0.0161(2) Uani 1.00 1 d . . . C(15) C 0.82659(15) 0.34445(13) 0.64138(11) 0.0130(2) Uani 1.00 1 d . . . C(16) C 0.72182(15) 0.52258(13) 0.54726(11) 0.0123(2) Uani 1.00 1 d . . . C(17) C 0.81842(16) 0.30447(13) 0.78959(11) 0.0149(2) Uani 1.00 1 d . . . C(18) C 0.92984(16) 0.21485(13) 0.58472(12) 0.0160(2) Uani 1.00 1 d . . . H(1) H 0.5285 0.7649 0.5481 0.016 Uiso 1.00 1 c R . . H(2) H 0.6577 0.6837 0.3384 0.017 Uiso 1.00 1 c R . . H(3) H 0.8333 0.4677 0.2531 0.020 Uiso 1.00 1 c R . . H(4) H 1.0008 0.1800 0.4011 0.022 Uiso 1.00 1 c R . . H(5) H 0.9987 0.1002 0.6472 0.020 Uiso 1.00 1 c R . . H(6) H 0.8941 0.1886 0.8539 0.018 Uiso 1.00 1 c R . . H(7) H 0.6876 0.4117 0.9356 0.018 Uiso 1.00 1 c 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 S(1) 0.01585(13) 0.01182(12) 0.01203(13) -0.00248(9) -0.00102(9) -0.00590(9) F(2) 0.0184(3) 0.0250(3) 0.0299(4) 0.0013(2) -0.0063(2) -0.0154(3) F(3) 0.0310(3) 0.0296(3) 0.0112(3) -0.0145(2) 0.0001(2) -0.0052(2) F(4) 0.0363(3) 0.0255(3) 0.0242(3) -0.0196(2) -0.0010(3) -0.0105(2) O(5) 0.0276(3) 0.0141(3) 0.0126(3) -0.0076(3) 0.0003(3) -0.0044(3) O(6) 0.0204(3) 0.0198(3) 0.0236(4) 0.0005(3) -0.0026(3) -0.0135(3) N(7) 0.0130(3) 0.0141(3) 0.0147(4) -0.0066(3) 0.0030(3) -0.0083(3) N(8) 0.0158(3) 0.0184(4) 0.0172(4) -0.0068(3) 0.0048(3) -0.0123(3) C(9) 0.0190(4) 0.0142(4) 0.0141(5) -0.0059(3) 0.0004(4) -0.0070(4) C(10) 0.0188(4) 0.0166(4) 0.0114(4) -0.0099(3) 0.0009(3) -0.0044(4) C(11) 0.0128(4) 0.0150(4) 0.0132(4) -0.0071(3) 0.0005(3) -0.0043(4) C(12) 0.0129(4) 0.0131(4) 0.0138(4) -0.0067(3) -0.0008(3) -0.0046(3) C(13) 0.0150(4) 0.0216(4) 0.0141(4) -0.0098(3) 0.0024(3) -0.0090(4) C(14) 0.0138(4) 0.0184(4) 0.0219(5) -0.0073(3) 0.0039(4) -0.0131(4) C(15) 0.0121(4) 0.0146(4) 0.0155(4) -0.0078(3) 0.0008(3) -0.0064(4) C(16) 0.0107(4) 0.0150(4) 0.0147(4) -0.0078(3) 0.0014(3) -0.0068(4) C(17) 0.0175(4) 0.0132(4) 0.0148(5) -0.0079(3) -0.0000(3) -0.0041(4) C(18) 0.0151(4) 0.0138(4) 0.0216(5) -0.0065(3) 0.0003(4) -0.0084(4) #============================================================================== _computing_data_collection 'PROCESS-AUTO' _computing_cell_refinement 'PROCESS-AUTO' _computing_data_reduction 'CrystalStructure' _computing_structure_solution 'SIR92' _computing_structure_refinement 'CRYSTALS' _computing_publication_material 'CrystalStructure 3.8' _computing_molecular_graphics ? #============================================================================== # 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 S(1) O(5) 1.4405(7) yes . . S(1) O(6) 1.4311(8) yes . . S(1) N(8) 1.5776(11) yes . . S(1) C(9) 1.8372(12) yes . . F(2) C(9) 1.3419(11) yes . . F(3) C(9) 1.3274(12) yes . . F(4) C(9) 1.3275(16) yes . . N(7) N(8) 1.4208(13) yes . . N(7) C(10) 1.3817(10) yes . . N(7) C(12) 1.3311(14) yes . . C(10) C(17) 1.3555(16) yes . . C(11) C(13) 1.3699(17) yes . . C(11) C(16) 1.4193(15) yes . . C(12) C(16) 1.4085(16) yes . . C(13) C(14) 1.4151(12) yes . . C(14) C(18) 1.3690(17) yes . . C(15) C(16) 1.4198(11) yes . . C(15) C(17) 1.4207(15) yes . . C(15) C(18) 1.4157(17) yes . . C(10) H(7) 0.942 no . . C(11) H(2) 0.910 no . . C(12) H(1) 0.920 no . . C(13) H(3) 0.895 no . . C(14) H(4) 0.935 no . . C(17) H(6) 0.943 no . . C(18) H(5) 0.921 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 O(5) S(1) O(6) 119.88(4) yes . . . O(5) S(1) N(8) 116.04(5) yes . . . O(5) S(1) C(9) 102.07(5) yes . . . O(6) S(1) N(8) 107.05(5) yes . . . O(6) S(1) C(9) 103.36(5) yes . . . N(8) S(1) C(9) 106.75(4) yes . . . N(8) N(7) C(10) 115.54(8) yes . . . N(8) N(7) C(12) 121.81(6) yes . . . C(10) N(7) C(12) 122.02(9) yes . . . S(1) N(8) N(7) 115.39(7) yes . . . S(1) C(9) F(2) 110.11(9) yes . . . S(1) C(9) F(3) 111.32(7) yes . . . S(1) C(9) F(4) 111.42(5) yes . . . F(2) C(9) F(3) 107.83(6) yes . . . F(2) C(9) F(4) 107.73(9) yes . . . F(3) C(9) F(4) 108.30(11) yes . . . N(7) C(10) C(17) 120.11(9) yes . . . C(13) C(11) C(16) 119.39(8) yes . . . N(7) C(12) C(16) 120.27(7) yes . . . C(11) C(13) C(14) 120.62(10) yes . . . C(13) C(14) C(18) 121.07(11) yes . . . C(16) C(15) C(17) 117.79(10) yes . . . C(16) C(15) C(18) 119.18(10) yes . . . C(17) C(15) C(18) 123.01(8) yes . . . C(11) C(16) C(12) 120.85(7) yes . . . C(11) C(16) C(15) 119.98(10) yes . . . C(12) C(16) C(15) 119.08(9) yes . . . C(10) C(17) C(15) 120.57(8) yes . . . C(14) C(18) C(15) 119.73(8) yes . . . N(7) C(10) H(7) 115.5 no . . . C(17) C(10) H(7) 124.3 no . . . C(13) C(11) H(2) 121.0 no . . . C(16) C(11) H(2) 119.6 no . . . N(7) C(12) H(1) 117.1 no . . . C(16) C(12) H(1) 122.6 no . . . C(11) C(13) H(3) 120.9 no . . . C(14) C(13) H(3) 118.5 no . . . C(13) C(14) H(4) 117.9 no . . . C(18) C(14) H(4) 120.9 no . . . C(10) C(17) H(6) 120.1 no . . . C(15) C(17) H(6) 119.3 no . . . C(14) C(18) H(5) 122.2 no . . . C(15) C(18) H(5) 118.0 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 O(5) S(1) N(8) N(7) 31.58(8) ? . . . . O(5) S(1) C(9) F(2) -65.57(8) ? . . . . O(5) S(1) C(9) F(3) 174.90(8) ? . . . . O(5) S(1) C(9) F(4) 53.90(8) ? . . . . O(6) S(1) N(8) N(7) 168.46(7) ? . . . . O(6) S(1) C(9) F(2) 169.37(7) ? . . . . O(6) S(1) C(9) F(3) 49.85(9) ? . . . . O(6) S(1) C(9) F(4) -71.15(8) ? . . . . N(8) S(1) C(9) F(2) 56.65(8) ? . . . . N(8) S(1) C(9) F(3) -62.88(9) ? . . . . N(8) S(1) C(9) F(4) 176.13(7) ? . . . . C(9) S(1) N(8) N(7) -81.38(8) ? . . . . N(8) N(7) C(10) C(17) 168.56(11) ? . . . . C(10) N(7) N(8) S(1) 119.08(9) ? . . . . N(8) N(7) C(12) C(16) -168.50(11) ? . . . . C(12) N(7) N(8) S(1) -69.86(13) ? . . . . C(10) N(7) C(12) C(16) 1.99(18) ? . . . . C(12) N(7) C(10) C(17) -2.48(18) ? . . . . N(7) C(10) C(17) C(15) -0.32(19) ? . . . . C(13) C(11) C(16) C(12) -174.94(11) ? . . . . C(13) C(11) C(16) C(15) 1.62(17) ? . . . . C(16) C(11) C(13) C(14) -0.23(18) ? . . . . N(7) C(12) C(16) C(11) 177.83(11) ? . . . . N(7) C(12) C(16) C(15) 1.23(17) ? . . . . C(11) C(13) C(14) C(18) -1.08(19) ? . . . . C(13) C(14) C(18) C(15) 0.94(18) ? . . . . C(16) C(15) C(17) C(10) 3.39(18) ? . . . . C(17) C(15) C(16) C(11) 179.56(11) ? . . . . C(17) C(15) C(16) C(12) -3.82(17) ? . . . . C(16) C(15) C(18) C(14) 0.46(18) ? . . . . C(18) C(15) C(16) C(11) -1.74(17) ? . . . . C(18) C(15) C(16) C(12) 174.88(11) ? . . . . C(17) C(15) C(18) C(14) 179.09(11) ? . . . . C(18) C(15) C(17) C(10) -175.25(12) ? . . . . 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 F(2) F(2) 2.8736(7) ? . 2_767 F(2) C(13) 3.3016(13) ? . 2_766 F(2) C(14) 3.5050(14) ? . 2_766 F(3) F(4) 3.2434(9) ? . 2_677 F(3) O(6) 3.1796(14) ? . 2_677 F(3) C(10) 3.1864(14) ? . 2_667 F(3) C(11) 3.3432(12) ? . 1_556 F(3) C(13) 3.1923(10) ? . 1_556 F(3) C(17) 3.4293(13) ? . 2_667 F(4) F(3) 3.2434(9) ? . 2_677 F(4) O(6) 3.0771(13) ? . 2_677 F(4) C(17) 3.1553(14) ? . 1_565 F(4) C(18) 3.5142(12) ? . 1_565 O(5) O(5) 3.2293(12) ? . 2_676 O(5) C(12) 3.3091(9) ? . 2_676 O(5) C(14) 3.2712(12) ? . 2_766 O(6) F(3) 3.1796(14) ? . 2_677 O(6) F(4) 3.0771(13) ? . 2_677 O(6) C(11) 3.5159(12) ? . 2_676 O(6) C(17) 3.3573(11) ? . 1_465 O(6) C(18) 3.2651(13) ? . 1_465 N(7) C(13) 3.3681(17) ? . 2_666 N(8) C(10) 3.5093(13) ? . 2_667 C(10) F(3) 3.1864(14) ? . 2_667 C(10) N(8) 3.5093(13) ? . 2_667 C(11) F(3) 3.3432(12) ? . 1_554 C(11) O(6) 3.5159(12) ? . 2_676 C(11) C(12) 3.5408(18) ? . 2_666 C(11) C(15) 3.5790(15) ? . 2_666 C(11) C(15) 3.3576(16) ? . 2_766 C(11) C(16) 3.3848(16) ? . 2_666 C(11) C(16) 3.5846(15) ? . 2_766 C(12) O(5) 3.3091(9) ? . 2_676 C(12) C(11) 3.5408(18) ? . 2_666 C(12) C(13) 3.2741(16) ? . 2_666 C(12) C(14) 3.4500(15) ? . 2_666 C(12) C(14) 3.4968(17) ? . 2_766 C(13) F(2) 3.3016(13) ? . 2_766 C(13) F(3) 3.1923(10) ? . 1_554 C(13) N(7) 3.3681(17) ? . 2_666 C(13) C(12) 3.2741(16) ? . 2_666 C(13) C(16) 3.5720(18) ? . 2_766 C(14) F(2) 3.5050(14) ? . 2_766 C(14) O(5) 3.2712(12) ? . 2_766 C(14) C(12) 3.4500(15) ? . 2_666 C(14) C(12) 3.4968(17) ? . 2_766 C(15) C(11) 3.5790(15) ? . 2_666 C(15) C(11) 3.3576(16) ? . 2_766 C(16) C(11) 3.3848(16) ? . 2_666 C(16) C(11) 3.5846(15) ? . 2_766 C(16) C(13) 3.5720(18) ? . 2_766 C(16) C(16) 3.5219(18) ? . 2_666 C(17) F(3) 3.4293(13) ? . 2_667 C(17) F(4) 3.1553(14) ? . 1_545 C(17) O(6) 3.3573(11) ? . 1_645 C(18) F(4) 3.5142(12) ? . 1_545 C(18) O(6) 3.2651(13) ? . 1_645 S(1) H(1) 3.528 ? . 2_676 S(1) H(2) 3.307 ? . 2_676 S(1) H(5) 3.343 ? . 1_465 S(1) H(7) 3.512 ? . 2_667 F(2) H(3) 3.349 ? . 1_556 F(2) H(3) 2.636 ? . 2_766 F(2) H(4) 2.994 ? . 2_766 F(2) H(7) 3.254 ? . 2_767 F(3) H(2) 2.836 ? . 1_556 F(3) H(3) 2.539 ? . 1_556 F(3) H(6) 3.501 ? . 2_667 F(3) H(7) 3.053 ? . 2_667 F(4) H(5) 2.969 ? . 1_565 F(4) H(6) 2.566 ? . 1_565 F(4) H(6) 3.211 ? . 2_767 O(5) H(1) 2.418 ? . 2_676 O(5) H(2) 3.080 ? . 2_676 O(5) H(4) 2.579 ? . 2_766 O(5) H(5) 3.454 ? . 1_565 O(6) H(2) 2.716 ? . 2_676 O(6) H(5) 2.657 ? . 1_465 O(6) H(6) 2.742 ? . 1_465 O(6) H(6) 3.430 ? . 2_667 O(6) H(7) 3.489 ? . 2_667 N(7) H(3) 3.216 ? . 2_666 N(7) H(7) 3.569 ? . 2_667 N(8) H(3) 3.253 ? . 2_666 N(8) H(4) 3.582 ? . 2_666 N(8) H(5) 3.513 ? . 1_465 N(8) H(7) 2.630 ? . 2_667 C(9) H(3) 3.493 ? . 1_556 C(9) H(4) 3.568 ? . 2_766 C(10) H(3) 3.573 ? . 2_666 C(10) H(3) 3.511 ? . 2_766 C(10) H(7) 3.545 ? . 2_667 C(12) H(3) 3.478 ? . 2_666 C(12) H(4) 3.575 ? . 2_766 C(13) H(1) 3.415 ? . 2_666 C(14) H(1) 3.202 ? . 2_666 C(14) H(4) 3.475 ? . 2_756 C(14) H(5) 3.585 ? . 2_756 C(15) H(2) 3.377 ? . 2_666 C(15) H(2) 3.448 ? . 2_766 C(16) H(2) 3.554 ? . 2_666 C(17) H(3) 3.583 ? . 2_766 C(18) H(1) 3.497 ? . 2_666 C(18) H(2) 3.555 ? . 2_766 C(18) H(4) 3.339 ? . 2_756 H(1) S(1) 3.528 ? . 2_676 H(1) O(5) 2.418 ? . 2_676 H(1) C(13) 3.415 ? . 2_666 H(1) C(14) 3.202 ? . 2_666 H(1) C(18) 3.497 ? . 2_666 H(1) H(4) 3.429 ? . 2_666 H(1) H(4) 3.573 ? . 2_766 H(2) S(1) 3.307 ? . 2_676 H(2) F(3) 2.836 ? . 1_554 H(2) O(5) 3.080 ? . 2_676 H(2) O(6) 2.716 ? . 2_676 H(2) C(15) 3.377 ? . 2_666 H(2) C(15) 3.448 ? . 2_766 H(2) C(16) 3.554 ? . 2_666 H(2) C(18) 3.555 ? . 2_766 H(3) F(2) 3.349 ? . 1_554 H(3) F(2) 2.636 ? . 2_766 H(3) F(3) 2.539 ? . 1_554 H(3) N(7) 3.216 ? . 2_666 H(3) N(8) 3.253 ? . 2_666 H(3) C(9) 3.493 ? . 1_554 H(3) C(10) 3.573 ? . 2_666 H(3) C(10) 3.511 ? . 2_766 H(3) C(12) 3.478 ? . 2_666 H(3) C(17) 3.583 ? . 2_766 H(4) F(2) 2.994 ? . 2_766 H(4) O(5) 2.579 ? . 2_766 H(4) N(8) 3.582 ? . 2_666 H(4) C(9) 3.568 ? . 2_766 H(4) C(12) 3.575 ? . 2_766 H(4) C(14) 3.475 ? . 2_756 H(4) C(18) 3.339 ? . 2_756 H(4) H(1) 3.429 ? . 2_666 H(4) H(1) 3.573 ? . 2_766 H(4) H(4) 3.030 ? . 2_756 H(4) H(5) 2.770 ? . 2_756 H(5) S(1) 3.343 ? . 1_645 H(5) F(4) 2.969 ? . 1_545 H(5) O(5) 3.454 ? . 1_545 H(5) O(6) 2.657 ? . 1_645 H(5) N(8) 3.513 ? . 1_645 H(5) C(14) 3.585 ? . 2_756 H(5) H(4) 2.770 ? . 2_756 H(6) F(3) 3.501 ? . 2_667 H(6) F(4) 2.566 ? . 1_545 H(6) F(4) 3.211 ? . 2_767 H(6) O(6) 2.742 ? . 1_645 H(6) O(6) 3.430 ? . 2_667 H(6) H(6) 3.398 ? . 2_757 H(7) S(1) 3.512 ? . 2_667 H(7) F(2) 3.254 ? . 2_767 H(7) F(3) 3.053 ? . 2_667 H(7) O(6) 3.489 ? . 2_667 H(7) N(7) 3.569 ? . 2_667 H(7) N(8) 2.630 ? . 2_667 H(7) C(10) 3.545 ? . 2_667 H(7) H(7) 2.899 ? . 2_667 #============================================================================== # 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 #==============================================================================