data_General _audit_creation_date 2012-12-01 _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 'Noboru Koga' _publ_contact_author_email 'koga@fc.phar.kyushu-u.ac.jp' _publ_contact_author_fax '+81926426545' _publ_contact_author_phone '+81926426593' _publ_contact_letter ; ENTER TEXT OF LETTER ; _publ_requested_journal 'Crystal Growth and Design' _publ_requested_category 'FO' _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. Altomare, A., Burla, M., Camalli, M., Cascarano, G., Giacovazzo, C., Guagliardi, A., Moliterni, A., Polidori, G., and Spagna, R. (1999). J. Appl. Cryst., 32, 115-119. SIR97 Sheldrick, G.M. (2008), Acta Cryst. A64, 112-122. ; _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_G1 #============================================================================== # CHEMICAL DATA _chemical_formula_sum 'C12 H9 F6 N3' _chemical_formula_moiety 'C12 H9 F6 N3' _chemical_formula_weight 309.21 _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 15.455(3) _cell_length_b 15.377(3) _cell_length_c 10.876(2) _cell_angle_alpha 90.0000 _cell_angle_beta 102.385(2) _cell_angle_gamma 90.0000 _cell_volume 2524.5(9) _cell_formula_units_Z 8 _cell_measurement_reflns_used ? _cell_measurement_theta_min ? _cell_measurement_theta_max ? _cell_measurement_temperature 296 #------------------------------------------------------------------------------ _exptl_crystal_description 'block' _exptl_crystal_colour 'yellow' _exptl_crystal_size_max 0.500 _exptl_crystal_size_mid 0.500 _exptl_crystal_size_min 0.400 _exptl_crystal_density_diffrn 1.627 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1248.00 _exptl_absorpt_coefficient_mu 0.162 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details 'SADABS V2008/1 (Bruker AXS)' _exptl_absorpt_correction_T_min 0.85 _exptl_absorpt_correction_T_max 0.98 #============================================================================== # EXPERIMENTAL DATA _diffrn_ambient_temperature 296 _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.71069 _diffrn_measurement_device_type 'Bruker APEX-II CCD' _diffrn_measurement_method \w _diffrn_detector_area_resol_mean ? _diffrn_reflns_number 6462 _diffrn_reflns_av_R_equivalents 0.0185 _diffrn_reflns_theta_max 26.50 _diffrn_reflns_theta_full 26.50 _diffrn_measured_fraction_theta_max 0.988 _diffrn_measured_fraction_theta_full 0.988 _diffrn_reflns_limit_h_min -19 _diffrn_reflns_limit_h_max 15 _diffrn_reflns_limit_k_min -17 _diffrn_reflns_limit_k_max 19 _diffrn_reflns_limit_l_min -13 _diffrn_reflns_limit_l_max 13 _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 2598 _reflns_number_gt 1885 _reflns_threshold_expression F^2^>2.0\s(F^2^) _refine_ls_structure_factor_coef Fsqd _refine_ls_R_factor_gt 0.0499 _refine_ls_wR_factor_ref 0.1468 _refine_ls_number_restraints 0 _refine_ls_hydrogen_treatment constr _refine_ls_number_reflns 2596 _refine_ls_number_parameters 217 _refine_ls_goodness_of_fit_ref 1.056 _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'w = 1/[\s^2^(Fo^2^)+(0.0629P)^2^+1.5780P] 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 0.190 _refine_diff_density_min -0.230 _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) ; 'N' 'N' 0.0061 0.0033 ; 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) ; #============================================================================== # 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 F5 F 0.2891(5) 0.2148(9) -0.3590(7) 0.210(6) Uani 0.5000 8 d . . . F11 F 0.30687(13) 0.48308(10) 0.10712(18) 0.1088(6) Uani 1.0 8 d . . . F14 F 0.44610(13) 0.48700(11) 0.12410(16) 0.1066(6) Uani 1.0 8 d . . . F17 F 0.2971(3) 0.3183(3) -0.3747(3) 0.0891(12) Uani 0.5000 8 d . . . F18 F 0.3018(5) 0.1887(3) -0.3471(5) 0.100(3) Uani 0.5000 8 d . . . F19 F 0.4212(4) 0.2571(9) -0.3427(5) 0.177(5) Uani 0.5000 8 d . . . F22 F 0.3767(11) 0.3203(4) -0.3702(7) 0.233(6) Uani 0.5000 8 d . . . F23 F 0.4206(6) 0.2010(4) -0.3205(5) 0.111(3) Uani 0.5000 8 d . . . F25 F 0.36086(15) 0.52630(10) -0.04678(15) 0.1167(7) Uani 1.0 8 d . . . N2 N 0.38460(14) 0.08188(12) 0.28938(15) 0.0703(6) Uani 1.0 8 d . . . N4 N 0.37579(11) 0.14771(11) 0.09852(14) 0.0580(5) Uani 1.0 8 d . . . N21 N 0.36506(12) 0.20761(11) -0.09645(14) 0.0595(5) Uani 1.0 8 d . . . C1 C 0.37190(13) 0.22099(12) 0.02896(16) 0.0517(5) Uani 1.0 8 d . . . C3 C 0.36864(14) 0.37632(13) -0.00245(18) 0.0600(5) Uani 1.0 8 d . . . C6 C 0.38971(15) 0.23868(15) 0.28271(18) 0.0637(6) Uani 1.0 8 d . . . C7 C 0.37467(12) 0.30585(13) 0.08045(17) 0.0530(5) Uani 1.0 8 d . . . C8 C 0.38470(14) 0.31097(15) 0.21380(18) 0.0619(6) Uani 1.0 8 d . . . C9 C 0.36013(15) 0.27621(14) -0.16879(18) 0.0628(6) Uani 1.0 8 d . . . C10 C 0.38391(13) 0.15555(14) 0.22279(17) 0.0577(5) Uani 1.0 8 d . . . C12 C 0.36100(16) 0.36201(14) -0.12853(19) 0.0683(6) Uani 1.0 8 d . . . C13 C 0.3532(3) 0.25751(19) -0.3072(3) 0.0829(8) Uani 1.0 8 d . . . C15 C 0.39921(19) 0.08184(18) 0.42647(19) 0.0800(7) Uani 1.0 8 d . . . C16 C 0.3707(2) 0.46791(15) 0.0448(3) 0.0790(7) Uani 1.0 8 d . . . C20 C 0.3731(3) -0.00145(16) 0.2275(3) 0.0892(9) Uani 1.0 8 d . . . H6 H 0.3970 0.2424 0.3697 0.0765 Uiso 1.0 8 calc R . . H8 H 0.3877 0.3650 0.2529 0.0743 Uiso 1.0 8 calc R . . H12 H 0.3566 0.4080 -0.1851 0.0819 Uiso 1.0 8 calc R . . H15A H 0.3570 0.1196 0.4523 0.0960 Uiso 1.0 8 calc R . . H15B H 0.4581 0.1021 0.4617 0.0960 Uiso 1.0 8 calc R . . H15C H 0.3922 0.0239 0.4556 0.0960 Uiso 1.0 8 calc R . . H20A H 0.3277 0.0028 0.1521 0.1071 Uiso 1.0 8 calc R . . H20B H 0.3561 -0.0438 0.2828 0.1071 Uiso 1.0 8 calc R . . H20C H 0.4277 -0.0189 0.2063 0.1071 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 F5 0.094(4) 0.451(18) 0.077(4) 0.013(7) -0.003(3) -0.082(7) F11 0.1452(16) 0.0788(11) 0.1087(13) 0.0220(10) 0.0413(11) -0.0230(9) F14 0.1367(15) 0.0783(11) 0.0911(11) -0.0214(9) -0.0059(10) -0.0137(8) F17 0.154(4) 0.077(3) 0.0270(13) 0.021(3) -0.0018(17) 0.0059(13) F18 0.209(8) 0.0486(16) 0.0388(18) -0.006(2) 0.020(3) -0.0092(12) F19 0.076(3) 0.406(15) 0.055(3) 0.013(6) 0.0254(18) -0.006(7) F22 0.577(19) 0.069(3) 0.104(5) 0.016(7) 0.188(9) 0.016(3) F23 0.181(6) 0.111(3) 0.050(3) 0.007(3) 0.043(3) -0.021(2) F25 0.206(2) 0.0594(9) 0.0783(10) 0.0102(10) 0.0158(11) 0.0061(8) N2 0.1089(15) 0.0668(12) 0.0381(9) -0.0048(10) 0.0224(9) 0.0026(8) N4 0.0803(12) 0.0590(10) 0.0364(8) -0.0010(8) 0.0164(8) -0.0019(7) N21 0.0831(12) 0.0595(10) 0.0366(8) 0.0039(9) 0.0142(8) -0.0023(7) C1 0.0611(11) 0.0573(11) 0.0376(9) 0.0024(9) 0.0121(8) -0.0026(8) C3 0.0716(13) 0.0562(12) 0.0504(11) 0.0037(10) 0.0089(9) -0.0043(9) C6 0.0821(15) 0.0747(14) 0.0357(10) -0.0072(11) 0.0157(9) -0.0075(9) C7 0.0586(11) 0.0579(12) 0.0421(10) 0.0014(9) 0.0101(8) -0.0051(8) C8 0.0774(14) 0.0640(13) 0.0451(11) -0.0029(10) 0.0147(10) -0.0137(9) C9 0.0855(15) 0.0635(13) 0.0386(10) 0.0075(11) 0.0116(9) 0.0025(9) C10 0.0693(13) 0.0674(13) 0.0385(10) -0.0029(10) 0.0159(9) -0.0021(9) C12 0.0943(16) 0.0612(13) 0.0472(11) 0.0070(11) 0.0105(11) 0.0051(10) C13 0.123(3) 0.0798(18) 0.0450(13) 0.0065(17) 0.0161(15) 0.0019(12) C15 0.115(2) 0.0892(18) 0.0384(11) -0.0018(14) 0.0214(11) 0.0074(11) C16 0.114(2) 0.0600(14) 0.0599(14) 0.0068(13) 0.0113(14) -0.0035(11) C20 0.151(3) 0.0656(15) 0.0532(13) 0.0001(15) 0.0264(15) 0.0024(11) #============================================================================== _computing_data_collection Unknown _computing_cell_refinement Unknown _computing_data_reduction Unknown _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 F5 F17 1.609(15) yes . . F5 F18 0.453(14) yes . . F5 C13 1.222(10) yes . . F11 C16 1.331(4) yes . . F14 C16 1.326(4) yes . . F17 F22 1.220(18) yes . . F17 C13 1.376(5) yes . . F18 C13 1.338(6) yes . . F19 F22 1.191(16) yes . . F19 F23 0.896(14) yes . . F19 C13 1.194(7) yes . . F22 C13 1.280(10) yes . . F23 C13 1.387(8) yes . . F25 C16 1.325(3) yes . . N2 C10 1.343(3) yes . . N2 C15 1.459(3) yes . . N2 C20 1.441(3) yes . . N4 C1 1.351(3) yes . . N4 C10 1.336(3) yes . . N21 C1 1.361(3) yes . . N21 C9 1.308(3) yes . . C1 C7 1.417(3) yes . . C3 C7 1.400(3) yes . . C3 C12 1.369(3) yes . . C3 C16 1.497(3) yes . . C6 C8 1.334(4) yes . . C6 C10 1.429(3) yes . . C7 C8 1.427(3) yes . . C9 C12 1.389(3) yes . . C9 C13 1.514(4) yes . . C6 H6 0.930 no . . C8 H8 0.930 no . . C12 H12 0.930 no . . C15 H15A 0.960 no . . C15 H15B 0.960 no . . C15 H15C 0.960 no . . C20 H20A 0.960 no . . C20 H20B 0.960 no . . C20 H20C 0.960 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 F17 F5 F18 150.1(16) yes . . . F17 F5 C13 56.2(6) yes . . . F18 F5 C13 94.8(13) yes . . . F5 F17 F22 96.9(5) yes . . . F5 F17 C13 47.6(3) yes . . . F22 F17 C13 58.7(4) yes . . . F5 F18 C13 65.5(13) yes . . . F22 F19 F23 144.5(11) yes . . . F22 F19 C13 64.9(9) yes . . . F23 F19 C13 81.8(9) yes . . . F17 F22 F19 120.9(10) yes . . . F17 F22 C13 66.7(8) yes . . . F19 F22 C13 57.7(5) yes . . . F19 F23 C13 58.4(6) yes . . . C10 N2 C15 122.19(19) yes . . . C10 N2 C20 120.81(18) yes . . . C15 N2 C20 116.98(19) yes . . . C1 N4 C10 118.32(17) yes . . . C1 N21 C9 117.57(17) yes . . . N4 C1 N21 114.81(17) yes . . . N4 C1 C7 123.55(17) yes . . . N21 C1 C7 121.64(17) yes . . . C7 C3 C12 120.02(19) yes . . . C7 C3 C16 120.90(19) yes . . . C12 C3 C16 119.08(19) yes . . . C8 C6 C10 119.93(19) yes . . . C1 C7 C3 117.78(17) yes . . . C1 C7 C8 116.10(18) yes . . . C3 C7 C8 126.12(19) yes . . . C6 C8 C7 120.4(2) yes . . . N21 C9 C12 125.50(19) yes . . . N21 C9 C13 115.3(2) yes . . . C12 C9 C13 119.2(2) yes . . . N2 C10 N4 117.23(19) yes . . . N2 C10 C6 121.07(18) yes . . . N4 C10 C6 121.69(19) yes . . . C3 C12 C9 117.48(19) yes . . . F5 C13 F17 76.3(7) yes . . . F5 C13 F18 19.7(7) yes . . . F5 C13 F19 122.0(7) yes . . . F5 C13 F22 116.9(8) yes . . . F5 C13 F23 99.7(7) yes . . . F5 C13 C9 116.0(5) yes . . . F17 C13 F18 95.8(4) yes . . . F17 C13 F19 109.2(6) yes . . . F17 C13 F22 54.6(8) yes . . . F17 C13 F23 140.4(4) yes . . . F17 C13 C9 107.7(3) yes . . . F18 C13 F19 113.2(7) yes . . . F18 C13 F22 129.7(5) yes . . . F18 C13 F23 83.0(5) yes . . . F18 C13 C9 112.5(4) yes . . . F19 C13 F22 57.4(10) yes . . . F19 C13 F23 39.7(7) yes . . . F19 C13 C9 116.3(4) yes . . . F22 C13 F23 96.4(8) yes . . . F22 C13 C9 115.0(4) yes . . . F23 C13 C9 109.2(3) yes . . . F11 C16 F14 105.9(2) yes . . . F11 C16 F25 106.6(3) yes . . . F11 C16 C3 112.1(3) yes . . . F14 C16 F25 106.4(3) yes . . . F14 C16 C3 112.5(2) yes . . . F25 C16 C3 112.9(2) yes . . . C8 C6 H6 120.034 no . . . C10 C6 H6 120.035 no . . . C6 C8 H8 119.810 no . . . C7 C8 H8 119.816 no . . . C3 C12 H12 121.260 no . . . C9 C12 H12 121.264 no . . . N2 C15 H15A 109.475 no . . . N2 C15 H15B 109.466 no . . . N2 C15 H15C 109.471 no . . . H15A C15 H15B 109.467 no . . . H15A C15 H15C 109.475 no . . . H15B C15 H15C 109.473 no . . . N2 C20 H20A 109.476 no . . . N2 C20 H20B 109.474 no . . . N2 C20 H20C 109.471 no . . . H20A C20 H20B 109.468 no . . . H20A C20 H20C 109.468 no . . . H20B C20 H20C 109.469 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 F17 F5 F18 C13 13(3) no . . . . F18 F5 F17 F22 20(3) no . . . . F18 F5 F17 C13 -15(3) no . . . . F17 F5 C13 F17 0.00(18) no . . . . F17 F5 C13 F19 -104.2(5) no . . . . F17 F5 C13 F22 -37.5(5) no . . . . F17 F5 C13 F23 -139.8(3) no . . . . F17 F5 C13 C9 103.2(4) no . . . . C13 F5 F17 F22 35.0(4) no . . . . C13 F5 F17 C13 0.00(18) no . . . . F18 F5 C13 F17 172.4(14) no . . . . F18 F5 C13 F19 68.2(15) no . . . . F18 F5 C13 F22 134.9(13) no . . . . F18 F5 C13 F23 32.7(14) no . . . . F18 F5 C13 C9 -84.4(14) no . . . . C13 F5 F18 C13 0.00(15) no . . . . F5 F17 F22 F19 -9.0(8) no . . . . F5 F17 F22 C13 -29.7(4) no . . . . F5 F17 C13 F5 0.0(4) no . . . . F5 F17 C13 F18 2.6(4) no . . . . F5 F17 C13 F19 119.6(5) no . . . . F5 F17 C13 F22 138.2(5) no . . . . F5 F17 C13 F23 88.6(6) no . . . . F5 F17 C13 C9 -113.3(5) no . . . . F22 F17 C13 F5 -138.2(5) no . . . . F22 F17 C13 F18 -135.7(5) no . . . . F22 F17 C13 F19 -18.7(5) no . . . . F22 F17 C13 F22 0.0(4) no . . . . F22 F17 C13 F23 -49.6(6) no . . . . F22 F17 C13 C9 108.5(5) no . . . . C13 F17 F22 F19 20.7(5) no . . . . C13 F17 F22 C13 0.00(13) no . . . . F5 F18 C13 F17 -7.4(14) no . . . . F5 F18 C13 F19 -121.1(14) no . . . . F5 F18 C13 F22 -55.1(15) no . . . . F5 F18 C13 F23 -147.6(14) no . . . . F5 F18 C13 C9 104.5(14) no . . . . F22 F19 F23 C13 -20.2(12) no . . . . F23 F19 F22 F17 -0.5(18) no . . . . F23 F19 F22 C13 22.1(13) no . . . . F22 F19 C13 F5 103.5(7) no . . . . F22 F19 C13 F17 18.0(6) no . . . . F22 F19 C13 F18 123.4(6) no . . . . F22 F19 C13 F22 0.0(5) no . . . . F22 F19 C13 F23 167.2(7) no . . . . F22 F19 C13 C9 -104.0(5) no . . . . C13 F19 F22 F17 -22.6(7) no . . . . C13 F19 F22 C13 0.00(14) no . . . . F23 F19 C13 F5 -63.7(6) no . . . . F23 F19 C13 F17 -149.2(5) no . . . . F23 F19 C13 F18 -43.8(6) no . . . . F23 F19 C13 F22 -167.2(7) no . . . . F23 F19 C13 F23 0.0(4) no . . . . F23 F19 C13 C9 88.7(7) no . . . . C13 F19 F23 C13 0.00(12) no . . . . F17 F22 C13 F5 46.5(6) no . . . . F17 F22 C13 F17 0.00(18) no . . . . F17 F22 C13 F18 64.6(8) no . . . . F17 F22 C13 F19 159.0(5) no . . . . F17 F22 C13 F23 150.8(3) no . . . . F17 F22 C13 C9 -94.6(5) no . . . . F19 F22 C13 F5 -112.5(7) no . . . . F19 F22 C13 F17 -159.0(6) no . . . . F19 F22 C13 F18 -94.4(9) no . . . . F19 F22 C13 F19 0.0(5) no . . . . F19 F22 C13 F23 -8.2(5) no . . . . F19 F22 C13 C9 106.5(6) no . . . . F19 F23 C13 F5 129.6(6) no . . . . F19 F23 C13 F17 49.5(8) no . . . . F19 F23 C13 F18 140.1(6) no . . . . F19 F23 C13 F19 0.0(5) no . . . . F19 F23 C13 F22 10.8(6) no . . . . F19 F23 C13 C9 -108.4(6) no . . . . C15 N2 C10 N4 175.7(2) no . . . . C15 N2 C10 C6 -5.6(4) no . . . . C20 N2 C10 N4 -2.7(4) no . . . . C20 N2 C10 C6 176.0(2) no . . . . C1 N4 C10 N2 177.79(16) no . . . . C1 N4 C10 C6 -0.9(3) no . . . . C10 N4 C1 N21 179.00(16) no . . . . C10 N4 C1 C7 -1.0(3) no . . . . C1 N21 C9 C12 -0.2(4) no . . . . C1 N21 C9 C13 179.61(16) no . . . . C9 N21 C1 N4 179.32(18) no . . . . C9 N21 C1 C7 -0.7(3) no . . . . N4 C1 C7 C3 -179.00(16) no . . . . N4 C1 C7 C8 1.8(3) no . . . . N21 C1 C7 C3 1.0(3) no . . . . N21 C1 C7 C8 -178.12(16) no . . . . C7 C3 C12 C9 -0.4(4) no . . . . C12 C3 C7 C1 -0.5(3) no . . . . C12 C3 C7 C8 178.61(19) no . . . . C7 C3 C16 F11 -57.1(3) no . . . . C7 C3 C16 F14 62.1(3) no . . . . C7 C3 C16 F25 -177.6(2) no . . . . C16 C3 C7 C1 179.71(19) no . . . . C16 C3 C7 C8 -1.2(4) no . . . . C12 C3 C16 F11 123.0(3) no . . . . C12 C3 C16 F14 -117.8(3) no . . . . C12 C3 C16 F25 2.6(4) no . . . . C16 C3 C12 C9 179.4(2) no . . . . C8 C6 C10 N2 -176.85(19) no . . . . C8 C6 C10 N4 1.8(4) no . . . . C10 C6 C8 C7 -0.8(4) no . . . . C1 C7 C8 C6 -0.9(3) no . . . . C3 C7 C8 C6 -179.97(18) no . . . . N21 C9 C12 C3 0.8(4) no . . . . N21 C9 C13 F5 60.0(4) no . . . . N21 C9 C13 F17 143.0(3) no . . . . N21 C9 C13 F18 38.7(4) no . . . . N21 C9 C13 F19 -94.1(3) no . . . . N21 C9 C13 F22 -158.5(3) no . . . . N21 C9 C13 F23 -51.6(3) no . . . . C12 C9 C13 F5 -120.2(3) no . . . . C12 C9 C13 F17 -37.2(4) no . . . . C12 C9 C13 F18 -141.5(3) no . . . . C12 C9 C13 F19 85.7(3) no . . . . C12 C9 C13 F22 21.3(4) no . . . . C12 C9 C13 F23 128.3(3) no . . . . C13 C9 C12 C3 -179.0(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 F5 N21 2.848(8) no . . F5 C12 3.384(11) no . . F11 C7 2.956(3) no . . F11 C8 3.033(3) no . . F11 C12 3.414(3) no . . F14 C7 2.996(3) no . . F14 C8 3.094(3) no . . F14 C12 3.380(3) no . . F17 N21 3.435(4) no . . F17 C12 2.732(4) no . . F18 N21 2.707(5) no . . F18 C12 3.557(5) no . . F19 N21 3.082(7) no . . F19 C12 3.134(9) no . . F22 N21 3.483(8) no . . F22 C12 2.767(9) no . . F23 N21 2.754(7) no . . F23 C12 3.487(7) no . . F25 C12 2.678(3) no . . N2 C1 3.521(3) no . . N4 C8 2.796(3) no . . N4 C9 3.480(3) no . . N4 C20 2.693(3) no . . N21 C3 2.785(3) no . . N21 C10 3.514(3) no . . C1 C6 2.728(3) no . . C1 C12 2.746(3) no . . C6 C15 2.861(4) no . . C7 C9 2.710(3) no . . C7 C10 2.768(3) no . . C8 C16 3.013(4) no . . F5 F5 3.232(12) no . 7_554 F5 F17 2.960(8) no . 7_554 F5 F18 3.531(10) no . 7_554 F5 F22 3.505(13) no . 7_554 F5 C6 3.134(9) no . 7_555 F5 C8 3.418(9) no . 7_555 F5 C20 3.579(14) no . 4_554 F11 F17 3.066(5) no . 4_565 F11 F22 3.202(8) no . 4_565 F11 C15 3.476(4) no . 6_555 F14 F14 2.884(3) no . 2_655 F14 F14 3.486(3) no . 3_665 F14 F22 3.157(8) no . 4_565 F14 F25 3.275(4) no . 3_665 F17 F5 2.960(8) no . 7_554 F17 F11 3.066(5) no . 4_564 F17 F17 3.501(5) no . 7_554 F17 F18 3.085(6) no . 7_554 F17 F25 3.312(5) no . 4_564 F17 N2 3.496(6) no . 7_555 F17 C6 3.368(6) no . 7_555 F17 C10 3.564(6) no . 7_555 F17 C15 3.339(6) no . 7_555 F18 F5 3.531(10) no . 7_554 F18 F17 3.085(6) no . 7_554 F18 F25 3.556(6) no . 6_544 F18 C6 3.374(8) no . 7_555 F18 C8 3.493(8) no . 7_555 F18 C15 3.553(7) no . 1_554 F18 C20 3.127(5) no . 4_554 F19 F19 2.809(7) no . 2_654 F19 F23 2.830(9) no . 2_654 F19 N21 3.587(7) no . 2_654 F19 C9 3.368(6) no . 2_654 F19 C13 3.518(6) no . 2_654 F22 F5 3.505(13) no . 7_554 F22 F11 3.202(8) no . 4_564 F22 F14 3.157(8) no . 4_564 F22 F25 3.019(7) no . 4_564 F22 C16 3.382(6) no . 4_564 F23 F19 2.830(9) no . 2_654 F23 F23 2.600(10) no . 2_654 F23 C13 3.580(9) no . 2_654 F23 C15 3.264(6) no . 1_554 F23 C20 3.224(6) no . 4_554 F25 F14 3.275(4) no . 3_665 F25 F17 3.312(5) no . 4_565 F25 F18 3.556(6) no . 6_554 F25 F22 3.019(7) no . 4_565 N2 F17 3.496(6) no . 7_555 N21 F19 3.587(7) no . 2_654 C6 F5 3.134(9) no . 7_555 C6 F17 3.368(6) no . 7_555 C6 F18 3.374(8) no . 7_555 C8 F5 3.418(9) no . 7_555 C8 F18 3.493(8) no . 7_555 C8 C8 3.481(3) no . 2_655 C9 F19 3.368(6) no . 2_654 C10 F17 3.564(6) no . 7_555 C10 C10 3.509(3) no . 2_655 C13 F19 3.518(6) no . 2_654 C13 F23 3.580(9) no . 2_654 C15 F11 3.476(4) no . 6_545 C15 F17 3.339(6) no . 7_555 C15 F18 3.553(7) no . 1_556 C15 F23 3.264(6) no . 1_556 C16 F22 3.382(6) no . 4_565 C20 F5 3.579(14) no . 4_555 C20 F18 3.127(5) no . 4_555 C20 F23 3.224(6) no . 4_555 F5 H12 3.5560 no . . F11 H8 2.5534 no . . F14 H8 2.6141 no . . F14 H12 3.5643 no . . F17 H12 2.4872 no . . F19 H12 3.1708 no . . F22 H12 2.4976 no . . F25 H12 2.3526 no . . N2 H6 2.6110 no . . N4 H6 3.2417 no . . N4 H20A 2.4585 no . . N4 H20C 2.8597 no . . N21 H12 3.2226 no . . C1 H8 3.2618 no . . C3 H8 2.7342 no . . C6 H15A 2.7228 no . . C6 H15B 2.9047 no . . C7 H6 3.2405 no . . C7 H12 3.2464 no . . C10 H8 3.2369 no . . C10 H15A 2.6756 no . . C10 H15B 2.7321 no . . C10 H15C 3.2228 no . . C10 H20A 2.5647 no . . C10 H20B 3.1820 no . . C10 H20C 2.7815 no . . C13 H12 2.6626 no . . C15 H6 2.5430 no . . C15 H20A 3.1922 no . . C15 H20B 2.4842 no . . C15 H20C 2.9627 no . . C16 H8 2.7271 no . . C16 H12 2.6295 no . . C20 H15A 3.1255 no . . C20 H15B 3.0516 no . . C20 H15C 2.4651 no . . H6 H8 2.2614 no . . H6 H15A 2.2346 no . . H6 H15B 2.4786 no . . H6 H15C 3.4925 no . . H15A H20B 3.1149 no . . H15B H20B 3.1597 no . . H15B H20C 3.2913 no . . H15C H20A 3.2528 no . . H15C H20B 2.1153 no . . H15C H20C 2.9526 no . . F5 H6 2.9280 no . 7_555 F5 H8 3.4150 no . 7_555 F5 H15A 2.8938 no . 1_554 F5 H15A 3.4097 no . 7_555 F5 H20A 3.3959 no . 4_554 F5 H20B 3.1115 no . 4_554 F11 H12 2.7853 no . 4_565 F11 H15A 3.2456 no . 6_555 F11 H15C 3.0700 no . 6_555 F11 H20A 3.1313 no . 7_555 F11 H20B 3.0400 no . 6_555 F14 H8 3.2293 no . 2_655 F14 H12 3.3885 no . 3_665 F14 H12 3.1719 no . 4_565 F17 H6 3.1532 no . 7_555 F17 H15A 2.5361 no . 7_555 F18 H6 3.2091 no . 7_555 F18 H8 3.4064 no . 7_555 F18 H15A 2.7227 no . 1_554 F18 H20A 2.9719 no . 4_554 F18 H20B 2.6752 no . 4_554 F18 H20C 3.2339 no . 4_554 F19 H6 3.0783 no . 1_554 F19 H15A 3.0780 no . 1_554 F19 H15B 3.3248 no . 1_554 F22 H6 3.1491 no . 1_554 F23 H6 3.3710 no . 1_554 F23 H15A 2.7561 no . 1_554 F23 H15B 2.9751 no . 1_554 F23 H20A 3.4336 no . 4_554 F23 H20B 2.9298 no . 4_554 F23 H20C 2.8156 no . 4_554 F25 H8 2.8464 no . 4_564 F25 H20A 2.9278 no . 7_555 N2 H20C 3.2802 no . 2_655 N4 H15B 2.8697 no . 2_655 N4 H15C 3.1001 no . 4_554 N21 H15B 3.2459 no . 2_655 N21 H20B 2.8307 no . 4_554 C1 H6 3.5204 no . 2_655 C1 H15B 3.1852 no . 2_655 C7 H6 3.5890 no . 2_655 C8 H8 3.5558 no . 2_655 C10 H15B 3.5732 no . 2_655 C12 H20A 3.5457 no . 7_555 C13 H15A 3.3771 no . 1_554 C13 H20B 3.4265 no . 4_554 C15 H15C 3.5924 no . 3_656 C15 H20A 3.1780 no . 4_555 C15 H20C 3.1337 no . 4_555 C16 H12 3.5488 no . 4_565 C16 H20A 3.3719 no . 7_555 C20 H15A 3.4637 no . 4_554 C20 H15C 3.0543 no . 4_554 C20 H20C 3.0200 no . 2_655 H6 F5 2.9280 no . 7_555 H6 F17 3.1532 no . 7_555 H6 F18 3.2091 no . 7_555 H6 F19 3.0783 no . 1_556 H6 F22 3.1491 no . 1_556 H6 F23 3.3710 no . 1_556 H6 C1 3.5204 no . 2_655 H6 C7 3.5890 no . 2_655 H8 F5 3.4150 no . 7_555 H8 F14 3.2293 no . 2_655 H8 F18 3.4064 no . 7_555 H8 F25 2.8464 no . 4_565 H8 C8 3.5558 no . 2_655 H8 H8 3.4836 no . 2_655 H12 F11 2.7853 no . 4_564 H12 F14 3.3885 no . 3_665 H12 F14 3.1719 no . 4_564 H12 C16 3.5488 no . 4_564 H12 H20A 3.2495 no . 7_555 H15A F5 2.8938 no . 1_556 H15A F5 3.4097 no . 7_555 H15A F11 3.2456 no . 6_545 H15A F17 2.5361 no . 7_555 H15A F18 2.7227 no . 1_556 H15A F19 3.0780 no . 1_556 H15A F23 2.7561 no . 1_556 H15A C13 3.3771 no . 1_556 H15A C20 3.4637 no . 4_555 H15A H20A 2.9810 no . 4_555 H15A H20C 3.1509 no . 4_555 H15B F19 3.3248 no . 1_556 H15B F23 2.9751 no . 1_556 H15B N4 2.8697 no . 2_655 H15B N21 3.2459 no . 2_655 H15B C1 3.1852 no . 2_655 H15B C10 3.5732 no . 2_655 H15B H15B 3.4292 no . 3_656 H15B H15C 3.0030 no . 3_656 H15B H20A 3.5690 no . 4_555 H15B H20C 3.3611 no . 2_655 H15B H20C 3.0774 no . 4_555 H15C F11 3.0700 no . 6_545 H15C N4 3.1001 no . 4_555 H15C C15 3.5924 no . 3_656 H15C C20 3.0543 no . 4_555 H15C H15B 3.0030 no . 3_656 H15C H15C 3.3455 no . 3_656 H15C H20A 2.5779 no . 4_555 H15C H20C 2.6654 no . 4_555 H20A F5 3.3959 no . 4_555 H20A F11 3.1313 no . 7_555 H20A F18 2.9719 no . 4_555 H20A F23 3.4336 no . 4_555 H20A F25 2.9278 no . 7_555 H20A C12 3.5457 no . 7_555 H20A C15 3.1780 no . 4_554 H20A C16 3.3719 no . 7_555 H20A H12 3.2495 no . 7_555 H20A H15A 2.9810 no . 4_554 H20A H15B 3.5690 no . 4_554 H20A H15C 2.5779 no . 4_554 H20B F5 3.1115 no . 4_555 H20B F11 3.0400 no . 6_545 H20B F18 2.6752 no . 4_555 H20B F23 2.9298 no . 4_555 H20B N21 2.8307 no . 4_555 H20B C13 3.4265 no . 4_555 H20B H20C 3.3400 no . 2_655 H20C F18 3.2339 no . 4_555 H20C F23 2.8156 no . 4_555 H20C N2 3.2802 no . 2_655 H20C C15 3.1337 no . 4_554 H20C C20 3.0200 no . 2_655 H20C H15A 3.1509 no . 4_554 H20C H15B 3.3611 no . 2_655 H20C H15B 3.0774 no . 4_554 H20C H15C 2.6654 no . 4_554 H20C H20B 3.3400 no . 2_655 H20C H20C 2.2327 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 #============================================================================== no . . H--============_-834564452==_============ Content-Id: Content-Type: text/plain; name="931162G2.cif"; charset="us-ascii" ; format="flowed" Content-Disposition: attachment; filename="931162G2.cif" ; modification-date="Tue, 27 Aug 2013 07:55:08 +0900" data_General _audit_creation_date 2012-12-01 _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 'Noboru Koga' _publ_contact_author_email 'koga@fc.phar.kyushu-u.ac.jp' _publ_contact_author_fax '+81926426545' _publ_contact_author_phone '+81926426593' _publ_contact_letter ; ENTER TEXT OF LETTER ; _publ_requested_journal 'Crystal Growth and Design' _publ_requested_category 'FO' _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. Altomare, A., Burla, M., Camalli, M., Cascarano, G., Giacovazzo, C., Guagliardi, A., Moliterni, A., Polidori, G., and Spagna, R. (1999). J. Appl. Cryst., 32, 115-119. SIR97 Sheldrick, G.M. (2008), Acta Cryst. A64, 112-122. ; _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__G2 #============================================================================== # CHEMICAL DATA _chemical_formula_sum 'C12 H9 F6 N3 ' _chemical_formula_moiety 'C12 H9 F6 N3 ' _chemical_formula_weight 309.21 _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 10.775(2) _cell_length_b 10.872(2) _cell_length_c 11.032(2) _cell_angle_alpha 81.525(3) _cell_angle_beta 89.898(3) _cell_angle_gamma 81.386(3) _cell_volume 1263.4(5) _cell_formula_units_Z 4 _cell_measurement_reflns_used ? _cell_measurement_theta_min ? _cell_measurement_theta_max ? _cell_measurement_temperature 283 #------------------------------------------------------------------------------ _exptl_crystal_description 'block' _exptl_crystal_colour 'yellow' _exptl_crystal_size_max 0.50 _exptl_crystal_size_mid 0.50 _exptl_crystal_size_min 0.40 _exptl_crystal_density_diffrn 1.625 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 624.00 _exptl_absorpt_coefficient_mu 0.162 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details 'SADABS V2008/1 (Bruker AXS)' _exptl_absorpt_correction_T_min 0.75 _exptl_absorpt_correction_T_max 0.98 _diffrn_ambient_temperature 283 #============================================================================== # EXPERIMENTAL DATA _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.71069 _diffrn_measurement_device_type 'Bruker APEX-II CCD' _diffrn_measurement_method \w _diffrn_detector_area_resol_mean ? _diffrn_reflns_number 6934 _diffrn_reflns_av_R_equivalents 0.028 _diffrn_reflns_theta_max 27.41 _diffrn_measured_fraction_theta_max 0.916 _diffrn_reflns_theta_full 27.00 _diffrn_measured_fraction_theta_full 0.957 _diffrn_reflns_limit_h_min -8 _diffrn_reflns_limit_h_max 13 _diffrn_reflns_limit_k_min -14 _diffrn_reflns_limit_k_max 13 _diffrn_reflns_limit_l_min -14 _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 5262 _reflns_number_gt 3358 _reflns_threshold_expression F^2^>2.0\s(F^2^) _refine_ls_structure_factor_coef Fsqd _refine_ls_R_factor_gt 0.0636 _refine_ls_wR_factor_ref 0.1771 _refine_ls_hydrogen_treatment refall _refine_ls_number_reflns 5262 _refine_ls_number_parameters 506 _refine_ls_goodness_of_fit_ref 1.035 _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'w = 1/[\s^2^(Fo^2^)+(0.0680P)^2^+0.6636P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_shift/su_max 0.0080 _refine_diff_density_max 0.18 _refine_diff_density_min -0.25 _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) ; 'N' 'N' 0.006 0.003 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 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) ; #============================================================================== # 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 F(1) F 0.1605(14) 0.8424(7) 0.1850(15) 0.204(7) Uani 0.50 1 d P . . F(2) F 0.0787(10) 0.8571(7) 0.0047(9) 0.147(5) Uani 0.50 1 d P . . F(3) F -0.0205(5) 0.8751(4) 0.1195(6) 0.0912(17) Uani 0.50 1 d P . . F(4) F 0.5183(6) -0.3530(6) 0.4054(7) 0.095(3) Uani 0.50 1 d P . . F(5) F 0.3694(7) -0.3248(5) 0.2824(6) 0.098(2) Uani 0.50 1 d P . . F(6) F 0.3952(7) -0.3740(5) 0.5202(5) 0.085(2) Uani 0.50 1 d P . . F(7) F 0.2130(2) 0.1095(2) 0.6720(2) 0.1017(7) Uani 1.00 1 d . . . F(8) F 0.0670(2) 0.1232(2) 0.5397(2) 0.1005(7) Uani 1.00 1 d . . . F(9) F 0.1162(2) -0.0464(2) 0.6641(2) 0.1093(8) Uani 1.00 1 d . . . F(10) F -0.0409(2) 0.3749(2) 0.43380(19) 0.1011(7) Uani 1.00 1 d . . . F(12) F -0.1669(2) 0.5460(2) 0.3907(2) 0.1105(8) Uani 1.00 1 d . . . F(13) F 0.2247(7) 0.8200(6) 0.1321(8) 0.091(2) Uani 0.50 1 d P . . F(14) F 0.1184(10) 0.8469(6) 0.0026(8) 0.143(5) Uani 0.50 1 d P . . F(15) F 0.0523(14) 0.8711(8) 0.2001(13) 0.197(6) Uani 0.50 1 d P . . F(16) F -0.1798(2) 0.3925(2) 0.2928(2) 0.1031(7) Uani 1.00 1 d . . . F(19) F 0.5000(12) -0.3441(7) 0.3720(11) 0.183(7) Uani 0.50 1 d P . . F(20) F 0.3315(14) -0.3786(7) 0.4694(13) 0.214(7) Uani 0.50 1 d P . . F(21) F 0.3093(14) -0.3449(6) 0.3536(11) 0.180(6) Uani 0.50 1 d P . . N(1) N 0.3003(2) 0.2115(2) -0.0337(2) 0.0672(7) Uani 1.00 1 d . . . N(2) N 0.2259(2) 0.40219(19) 0.0246(2) 0.0547(5) Uani 1.00 1 d . . . N(3) N 0.1566(2) 0.5964(2) 0.0758(2) 0.0558(5) Uani 1.00 1 d . . . N(4) N 0.5347(2) 0.2897(2) 0.1938(2) 0.0658(6) Uani 1.00 1 d . . . N(5) N 0.4780(2) 0.09858(19) 0.2689(2) 0.0552(5) Uani 1.00 1 d . . . N(6) N 0.4306(2) -0.09681(19) 0.3407(2) 0.0561(6) Uani 1.00 1 d . . . C(1) C 0.1490(2) 0.4715(2) 0.0947(2) 0.0488(6) Uani 1.00 1 d . . . C(4) C 0.0670(2) 0.4198(2) 0.1821(2) 0.0494(6) Uani 1.00 1 d . . . C(5) C 0.4620(2) 0.2225(2) 0.2683(2) 0.0535(6) Uani 1.00 1 d . . . C(6) C 0.3723(3) 0.2836(2) 0.3452(2) 0.0588(7) Uani 1.00 1 d . . . C(7) C 0.2255(2) 0.2781(2) 0.0392(2) 0.0541(6) Uani 1.00 1 d . . . C(8) C 0.3212(2) 0.0806(2) 0.4286(2) 0.0495(6) Uani 1.00 1 d . . . C(9) C 0.4094(2) 0.0290(2) 0.3468(2) 0.0489(6) Uani 1.00 1 d . . . C(10) C 0.3054(3) 0.2143(2) 0.4235(2) 0.0581(7) Uani 1.00 1 d . . . C(12) C 0.0710(3) 0.2865(2) 0.1960(2) 0.0594(7) Uani 1.00 1 d . . . C(13) C 0.1484(3) 0.2176(2) 0.1277(2) 0.0595(7) Uani 1.00 1 d . . . C(15) C 0.3680(3) -0.1694(2) 0.4158(2) 0.0590(7) Uani 1.00 1 d . . . C(16) C -0.0089(2) 0.5027(2) 0.2474(2) 0.0562(6) Uani 1.00 1 d . . . C(17) C 0.2579(2) -0.0027(2) 0.5058(2) 0.0562(7) Uani 1.00 1 d . . . C(20) C 0.0833(2) 0.6689(2) 0.1410(2) 0.0599(7) Uani 1.00 1 d . . . C(21) C 0.3152(5) 0.0744(2) -0.0197(4) 0.0768(10) Uani 1.00 1 d . . . C(22) C 0.2806(3) -0.1287(2) 0.5003(2) 0.0640(8) Uani 1.00 1 d . . . C(24) C -0.0014(3) 0.6280(2) 0.2277(3) 0.0647(8) Uani 1.00 1 d . . . C(27) C 0.0967(4) 0.8078(3) 0.1165(4) 0.0792(10) Uani 1.00 1 d . . . C(28) C 0.3723(5) 0.2740(3) -0.1273(4) 0.0866(13) Uani 1.00 1 d . . . C(29) C 0.6302(5) 0.2268(3) 0.1222(5) 0.0866(13) Uani 1.00 1 d . . . C(30) C 0.1636(3) 0.0456(3) 0.5952(3) 0.0753(9) Uani 1.00 1 d . . . C(31) C -0.0989(3) 0.4540(3) 0.3416(3) 0.0761(9) Uani 1.00 1 d . . . C(35) C 0.5196(4) 0.4269(2) 0.1793(4) 0.0733(9) Uani 1.00 1 d . . . C(36) C 0.3959(4) -0.3096(3) 0.4065(3) 0.0776(10) Uani 1.00 1 d . . . H(1) H 0.236(3) -0.187(3) 0.558(3) 0.081(9) Uiso 1.00 1 c . . . H(2) H 0.246(2) 0.253(2) 0.478(2) 0.061(8) Uiso 1.00 1 c . . . H(3) H 0.361(2) 0.377(3) 0.340(2) 0.065(8) Uiso 1.00 1 c . . . H(4) H 0.686(5) 0.167(5) 0.171(4) 0.15(2) Uiso 1.00 1 c . . . H(5) H 0.591(5) 0.195(5) 0.062(4) 0.14(2) Uiso 1.00 1 c . . . H(6) H 0.681(4) 0.279(4) 0.073(4) 0.130(16) Uiso 1.00 1 c . . . H(7) H 0.371(3) 0.050(3) -0.086(3) 0.082(10) Uiso 1.00 1 c . . . H(8) H 0.349(3) 0.038(3) 0.061(3) 0.095(12) Uiso 1.00 1 c . . . H(9) H 0.405(4) 0.226(4) -0.178(4) 0.119(15) Uiso 1.00 1 c . . . H(10) H 0.448(5) 0.302(5) -0.095(4) 0.15(2) Uiso 1.00 1 c . . . H(11) H 0.327(4) 0.343(4) -0.173(4) 0.121(16) Uiso 1.00 1 c . . . H(12) H 0.589(4) 0.452(3) 0.125(3) 0.107(13) Uiso 1.00 1 c . . . H(13) H 0.433(3) 0.465(3) 0.149(3) 0.092(12) Uiso 1.00 1 c . . . H(14) H 0.537(3) 0.448(3) 0.261(3) 0.084(10) Uiso 1.00 1 c . . . H(15) H 0.018(3) 0.249(3) 0.251(2) 0.073(9) Uiso 1.00 1 c . . . H(16) H -0.051(3) 0.685(3) 0.269(2) 0.075(9) Uiso 1.00 1 c . . . H(17) H 0.152(3) 0.126(3) 0.137(2) 0.078(9) Uiso 1.00 1 c . . . H(18) H 0.235(4) 0.051(4) -0.033(3) 0.113(16) Uiso 1.00 1 c . . . 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 F(1) 0.214(13) 0.054(3) 0.340(19) -0.031(7) -0.193(13) -0.005(8) F(2) 0.178(8) 0.065(4) 0.183(9) -0.044(4) -0.118(8) 0.054(4) F(3) 0.100(3) 0.0255(19) 0.141(4) 0.005(2) 0.034(3) -0.005(2) F(4) 0.099(5) 0.049(3) 0.128(4) 0.030(2) -0.047(4) -0.026(2) F(5) 0.118(4) 0.047(3) 0.130(5) 0.006(2) -0.015(4) -0.039(3) F(6) 0.127(4) 0.030(2) 0.088(2) 0.001(2) 0.004(3) 0.013(2) F(7) 0.1264(19) 0.0989(16) 0.0876(13) -0.0159(13) 0.0369(12) -0.0412(12) F(8) 0.0819(14) 0.0807(14) 0.1276(17) 0.0114(11) 0.0335(12) -0.0030(12) F(9) 0.134(2) 0.0709(13) 0.1187(16) -0.0137(12) 0.0721(15) -0.0042(11) F(10) 0.1207(18) 0.0863(14) 0.0841(13) -0.0046(12) 0.0325(12) 0.0156(10) F(12) 0.1175(18) 0.0740(14) 0.1371(19) -0.0084(12) 0.0754(15) -0.0129(12) F(13) 0.105(5) 0.048(3) 0.124(4) -0.035(3) 0.011(4) -0.000(2) F(14) 0.203(9) 0.039(3) 0.196(9) -0.039(3) 0.150(8) -0.027(4) F(15) 0.274(13) 0.092(5) 0.277(12) -0.108(8) 0.221(11) -0.119(7) F(16) 0.0852(15) 0.1010(17) 0.1304(18) -0.0428(13) 0.0356(13) -0.0122(13) F(19) 0.282(14) 0.047(3) 0.224(10) -0.038(6) 0.206(11) -0.028(4) F(20) 0.314(16) 0.051(4) 0.304(14) -0.084(8) 0.248(13) -0.063(7) F(21) 0.303(15) 0.051(3) 0.184(9) -0.037(6) -0.159(10) 0.000(5) N(1) 0.0923(19) 0.0352(12) 0.0780(15) -0.0154(12) 0.0255(14) -0.0155(10) N(2) 0.0697(16) 0.0336(11) 0.0629(12) -0.0135(10) 0.0144(11) -0.0087(9) N(3) 0.0651(15) 0.0341(11) 0.0697(13) -0.0123(10) 0.0132(11) -0.0077(9) N(4) 0.0835(18) 0.0345(11) 0.0828(16) -0.0176(11) 0.0245(14) -0.0114(10) N(5) 0.0701(16) 0.0324(11) 0.0647(13) -0.0106(10) 0.0124(11) -0.0101(9) N(6) 0.0728(16) 0.0318(10) 0.0637(13) -0.0068(10) 0.0125(11) -0.0085(9) C(1) 0.0553(17) 0.0360(12) 0.0557(14) -0.0110(11) 0.0019(12) -0.0049(10) C(4) 0.0530(16) 0.0389(13) 0.0563(14) -0.0116(11) 0.0006(12) -0.0018(10) C(5) 0.0617(18) 0.0362(13) 0.0634(15) -0.0091(12) 0.0030(13) -0.0082(11) C(6) 0.070(2) 0.0337(13) 0.0740(17) -0.0079(13) 0.0045(15) -0.0133(12) C(7) 0.0659(19) 0.0382(13) 0.0602(15) -0.0142(12) 0.0043(13) -0.0076(11) C(8) 0.0552(17) 0.0393(13) 0.0542(13) -0.0050(11) 0.0001(12) -0.0097(10) C(9) 0.0586(17) 0.0342(12) 0.0541(13) -0.0060(11) 0.0023(12) -0.0084(10) C(10) 0.066(2) 0.0395(14) 0.0693(17) -0.0008(13) 0.0080(15) -0.0157(12) C(12) 0.072(2) 0.0444(15) 0.0626(16) -0.0201(14) 0.0083(15) -0.0003(12) C(13) 0.081(2) 0.0328(13) 0.0670(17) -0.0177(13) 0.0073(15) -0.0047(11) C(15) 0.078(2) 0.0352(13) 0.0641(16) -0.0105(13) 0.0105(15) -0.0052(11) C(16) 0.0536(17) 0.0468(15) 0.0664(16) -0.0088(12) 0.0095(13) -0.0010(12) C(17) 0.0636(19) 0.0457(14) 0.0579(14) -0.0045(12) 0.0094(13) -0.0070(11) C(20) 0.0656(19) 0.0360(13) 0.0778(18) -0.0064(12) 0.0139(15) -0.0087(12) C(21) 0.105(3) 0.0341(15) 0.094(2) -0.0116(17) 0.019(2) -0.0177(15) C(22) 0.081(2) 0.0427(15) 0.0669(17) -0.0113(14) 0.0203(16) -0.0032(12) C(24) 0.066(2) 0.0461(16) 0.0810(19) -0.0051(14) 0.0213(16) -0.0093(14) C(27) 0.093(3) 0.0428(17) 0.104(2) -0.0136(18) 0.029(2) -0.0150(18) C(28) 0.116(3) 0.0473(19) 0.100(2) -0.018(2) 0.051(2) -0.0164(19) C(29) 0.107(3) 0.051(2) 0.105(3) -0.020(2) 0.048(2) -0.015(2) C(30) 0.092(2) 0.0531(18) 0.079(2) -0.0067(18) 0.0267(19) -0.0071(15) C(31) 0.076(2) 0.0599(19) 0.091(2) -0.0098(17) 0.0266(19) -0.0052(17) C(35) 0.093(3) 0.0361(15) 0.093(2) -0.0196(17) 0.014(2) -0.0076(15) C(36) 0.101(3) 0.0448(17) 0.090(2) -0.0180(19) 0.030(2) -0.0125(16) #============================================================================== _computing_data_collection 'Unknown' _computing_cell_refinement 'Unknown' _computing_data_reduction 'CrystalStructure' _computing_structure_solution 'SIR97' _computing_structure_refinement 'SHELXL' _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 F(1) F(13) 0.932(17) yes . . F(1) F(15) 1.18(2) yes . . F(1) C(27) 1.161(16) yes . . F(2) F(3) 1.671(12) yes . . F(2) F(14) 0.427(15) yes . . F(2) C(27) 1.273(10) yes . . F(3) F(15) 1.179(16) yes . . F(3) C(27) 1.365(6) yes . . F(4) F(19) 0.410(14) yes . . F(4) C(36) 1.333(8) yes . . F(5) F(19) 1.690(15) yes . . F(5) F(21) 1.036(15) yes . . F(5) C(36) 1.437(8) yes . . F(6) F(20) 0.899(16) yes . . F(6) C(36) 1.344(7) yes . . F(7) C(30) 1.330(4) yes . . F(8) C(30) 1.325(3) yes . . F(9) C(30) 1.330(4) yes . . F(10) C(31) 1.323(3) yes . . F(12) C(31) 1.330(4) yes . . F(13) C(27) 1.419(9) yes . . F(14) C(27) 1.298(10) yes . . F(15) C(27) 1.281(14) yes . . F(16) C(31) 1.333(4) yes . . F(19) C(36) 1.208(13) yes . . F(20) F(21) 1.288(18) yes . . F(20) C(36) 1.236(13) yes . . F(21) C(36) 1.238(14) yes . . N(1) C(7) 1.347(3) yes . . N(1) C(21) 1.460(3) yes . . N(1) C(28) 1.442(5) yes . . N(2) C(1) 1.354(3) yes . . N(2) C(7) 1.336(3) yes . . N(3) C(1) 1.358(3) yes . . N(3) C(20) 1.319(3) yes . . N(4) C(5) 1.347(3) yes . . N(4) C(29) 1.447(5) yes . . N(4) C(35) 1.461(3) yes . . N(5) C(5) 1.332(3) yes . . N(5) C(9) 1.353(3) yes . . N(6) C(9) 1.364(3) yes . . N(6) C(15) 1.315(3) yes . . C(1) C(4) 1.418(3) yes . . C(4) C(12) 1.429(3) yes . . C(4) C(16) 1.403(3) yes . . C(5) C(6) 1.437(4) yes . . C(6) C(10) 1.342(4) yes . . C(7) C(13) 1.430(4) yes . . C(8) C(9) 1.421(3) yes . . C(8) C(10) 1.431(3) yes . . C(8) C(17) 1.403(3) yes . . C(12) C(13) 1.342(4) yes . . C(15) C(22) 1.395(4) yes . . C(15) C(36) 1.526(4) yes . . C(16) C(24) 1.362(4) yes . . C(16) C(31) 1.513(4) yes . . C(17) C(22) 1.365(4) yes . . C(17) C(30) 1.507(4) yes . . C(20) C(24) 1.392(4) yes . . C(20) C(27) 1.523(4) yes . . C(6) H(3) 1.00(3) no . . C(10) H(2) 0.97(2) no . . C(12) H(15) 0.93(3) no . . C(13) H(17) 0.98(3) no . . C(21) H(7) 0.98(3) no . . C(21) H(8) 0.96(3) no . . C(21) H(18) 0.95(4) no . . C(22) H(1) 1.00(3) no . . C(24) H(16) 0.94(3) no . . C(28) H(9) 0.86(4) no . . C(28) H(10) 1.00(6) no . . C(28) H(11) 0.91(4) no . . C(29) H(4) 0.93(5) no . . C(29) H(5) 0.92(5) no . . C(29) H(6) 0.96(5) no . . C(35) H(12) 1.00(4) no . . C(35) H(13) 0.99(3) no . . C(35) H(14) 0.99(3) 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 F(13) F(1) F(15) 149(2) yes . . . F(13) F(1) C(27) 84.6(13) yes . . . F(15) F(1) C(27) 66.4(10) yes . . . F(3) F(2) F(14) 134(2) yes . . . F(3) F(2) C(27) 53.2(4) yes . . . F(14) F(2) C(27) 83.9(17) yes . . . F(2) F(3) F(15) 99.5(8) yes . . . F(2) F(3) C(27) 48.3(4) yes . . . F(15) F(3) C(27) 60.0(7) yes . . . F(19) F(4) C(36) 63(2) yes . . . F(19) F(5) F(21) 95.6(10) yes . . . F(19) F(5) C(36) 44.5(5) yes . . . F(21) F(5) C(36) 57.4(8) yes . . . F(20) F(6) C(36) 63.2(9) yes . . . F(1) F(13) C(27) 54.6(10) yes . . . F(2) F(14) C(27) 77.0(17) yes . . . F(1) F(15) F(3) 120.1(15) yes . . . F(1) F(15) C(27) 56.1(10) yes . . . F(3) F(15) C(27) 67.2(8) yes . . . F(4) F(19) F(5) 152(2) yes . . . F(4) F(19) C(36) 99(2) yes . . . F(5) F(19) C(36) 56.5(6) yes . . . F(6) F(20) F(21) 134.2(16) yes . . . F(6) F(20) C(36) 76.2(10) yes . . . F(21) F(20) C(36) 58.7(8) yes . . . F(5) F(21) F(20) 130.8(15) yes . . . F(5) F(21) C(36) 77.8(10) yes . . . F(20) F(21) C(36) 58.5(8) yes . . . C(7) N(1) C(21) 122.1(2) yes . . . C(7) N(1) C(28) 120.6(2) yes . . . C(21) N(1) C(28) 117.2(3) yes . . . C(1) N(2) C(7) 118.3(2) yes . . . C(1) N(3) C(20) 117.4(2) yes . . . C(5) N(4) C(29) 120.3(2) yes . . . C(5) N(4) C(35) 122.3(2) yes . . . C(29) N(4) C(35) 117.3(3) yes . . . C(5) N(5) C(9) 118.4(2) yes . . . C(9) N(6) C(15) 117.3(2) yes . . . N(2) C(1) N(3) 114.6(2) yes . . . N(2) C(1) C(4) 123.7(2) yes . . . N(3) C(1) C(4) 121.7(2) yes . . . C(1) C(4) C(12) 116.2(2) yes . . . C(1) C(4) C(16) 117.7(2) yes . . . C(12) C(4) C(16) 126.1(2) yes . . . N(4) C(5) N(5) 117.5(2) yes . . . N(4) C(5) C(6) 120.6(2) yes . . . N(5) C(5) C(6) 121.9(2) yes . . . C(5) C(6) C(10) 119.7(2) yes . . . N(1) C(7) N(2) 117.2(2) yes . . . N(1) C(7) C(13) 121.0(2) yes . . . N(2) C(7) C(13) 121.8(2) yes . . . C(9) C(8) C(10) 116.1(2) yes . . . C(9) C(8) C(17) 117.7(2) yes . . . C(10) C(8) C(17) 126.1(2) yes . . . N(5) C(9) N(6) 114.6(2) yes . . . N(5) C(9) C(8) 123.7(2) yes . . . N(6) C(9) C(8) 121.7(2) yes . . . C(6) C(10) C(8) 120.2(2) yes . . . C(4) C(12) C(13) 120.2(2) yes . . . C(7) C(13) C(12) 119.9(2) yes . . . N(6) C(15) C(22) 125.6(2) yes . . . N(6) C(15) C(36) 115.4(2) yes . . . C(22) C(15) C(36) 119.1(2) yes . . . C(4) C(16) C(24) 120.3(2) yes . . . C(4) C(16) C(31) 120.5(2) yes . . . C(24) C(16) C(31) 119.2(2) yes . . . C(8) C(17) C(22) 120.3(2) yes . . . C(8) C(17) C(30) 120.5(2) yes . . . C(22) C(17) C(30) 119.2(2) yes . . . N(3) C(20) C(24) 125.4(2) yes . . . N(3) C(20) C(27) 115.0(2) yes . . . C(24) C(20) C(27) 119.6(2) yes . . . C(15) C(22) C(17) 117.4(2) yes . . . C(16) C(24) C(20) 117.4(2) yes . . . F(1) C(27) F(2) 124.2(8) yes . . . F(1) C(27) F(3) 107.7(7) yes . . . F(1) C(27) F(13) 40.8(8) yes . . . F(1) C(27) F(14) 113.3(9) yes . . . F(1) C(27) F(15) 57.5(10) yes . . . F(1) C(27) C(20) 116.1(5) yes . . . F(2) C(27) F(3) 78.5(5) yes . . . F(2) C(27) F(13) 100.1(6) yes . . . F(2) C(27) F(14) 19.1(6) yes . . . F(2) C(27) F(15) 118.8(6) yes . . . F(2) C(27) C(20) 113.9(5) yes . . . F(3) C(27) F(13) 140.5(4) yes . . . F(3) C(27) F(14) 96.9(5) yes . . . F(3) C(27) F(15) 52.8(7) yes . . . F(3) C(27) C(20) 107.5(3) yes . . . F(13) C(27) F(14) 82.6(6) yes . . . F(13) C(27) F(15) 97.5(8) yes . . . F(13) C(27) C(20) 108.9(3) yes . . . F(14) C(27) F(15) 129.3(6) yes . . . F(14) C(27) C(20) 113.2(4) yes . . . F(15) C(27) C(20) 114.4(5) yes . . . F(7) C(30) F(8) 106.0(2) yes . . . F(7) C(30) F(9) 106.5(2) yes . . . F(7) C(30) C(17) 112.3(3) yes . . . F(8) C(30) F(9) 106.6(3) yes . . . F(8) C(30) C(17) 112.4(2) yes . . . F(9) C(30) C(17) 112.5(2) yes . . . F(10) C(31) F(12) 106.5(2) yes . . . F(10) C(31) F(16) 106.6(2) yes . . . F(10) C(31) C(16) 112.6(2) yes . . . F(12) C(31) F(16) 106.8(3) yes . . . F(12) C(31) C(16) 112.3(2) yes . . . F(16) C(31) C(16) 111.7(3) yes . . . F(4) C(36) F(5) 96.1(5) yes . . . F(4) C(36) F(6) 87.3(5) yes . . . F(4) C(36) F(19) 17.7(6) yes . . . F(4) C(36) F(20) 115.7(6) yes . . . F(4) C(36) F(21) 127.8(7) yes . . . F(4) C(36) C(15) 113.3(4) yes . . . F(5) C(36) F(6) 139.1(4) yes . . . F(5) C(36) F(19) 78.9(7) yes . . . F(5) C(36) F(20) 104.4(8) yes . . . F(5) C(36) F(21) 44.8(7) yes . . . F(5) C(36) C(15) 107.9(3) yes . . . F(6) C(36) F(19) 103.1(6) yes . . . F(6) C(36) F(20) 40.5(7) yes . . . F(6) C(36) F(21) 102.9(6) yes . . . F(6) C(36) C(15) 108.0(3) yes . . . F(19) C(36) F(20) 124.4(7) yes . . . F(19) C(36) F(21) 115.3(8) yes . . . F(19) C(36) C(15) 114.5(5) yes . . . F(20) C(36) F(21) 62.7(8) yes . . . F(20) C(36) C(15) 116.6(5) yes . . . F(21) C(36) C(15) 111.6(4) yes . . . C(5) C(6) H(3) 119.3(16) no . . . C(10) C(6) H(3) 121.0(16) no . . . C(6) C(10) H(2) 121.3(17) no . . . C(8) C(10) H(2) 118.5(17) no . . . C(4) C(12) H(15) 119(2) no . . . C(13) C(12) H(15) 121(2) no . . . C(7) C(13) H(17) 119.1(18) no . . . C(12) C(13) H(17) 121.0(18) no . . . N(1) C(21) H(7) 106(2) no . . . N(1) C(21) H(8) 111(2) no . . . N(1) C(21) H(18) 108(2) no . . . H(7) C(21) H(8) 113(2) no . . . H(7) C(21) H(18) 108(3) no . . . H(8) C(21) H(18) 111(3) no . . . C(15) C(22) H(1) 124(2) no . . . C(17) C(22) H(1) 119(2) no . . . C(16) C(24) H(16) 122(2) no . . . C(20) C(24) H(16) 120(2) no . . . N(1) C(28) H(9) 114(3) no . . . N(1) C(28) H(10) 114(2) no . . . N(1) C(28) H(11) 114(3) no . . . H(9) C(28) H(10) 102(4) no . . . H(9) C(28) H(11) 106(4) no . . . H(10) C(28) H(11) 107(4) no . . . N(4) C(29) H(4) 112(3) no . . . N(4) C(29) H(5) 108(3) no . . . N(4) C(29) H(6) 117(2) no . . . H(4) C(29) H(5) 114(5) no . . . H(4) C(29) H(6) 105(4) no . . . H(5) C(29) H(6) 101(4) no . . . N(4) C(35) H(12) 106(2) no . . . N(4) C(35) H(13) 111(2) no . . . N(4) C(35) H(14) 106.2(19) no . . . H(12) C(35) H(13) 115(3) no . . . H(12) C(35) H(14) 107(3) no . . . H(13) C(35) H(14) 111(2) 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 F(13) F(1) F(15) F(3) 3(2) ? . . . . F(13) F(1) F(15) C(27) 24.4(19) ? . . . . F(15) F(1) F(13) C(27) -22.4(18) ? . . . . F(13) F(1) C(27) F(2) -62.5(10) ? . . . . F(13) F(1) C(27) F(3) -150.5(6) ? . . . . F(13) F(1) C(27) F(14) -44.6(8) ? . . . . F(13) F(1) C(27) F(15) -167.5(11) ? . . . . F(13) F(1) C(27) C(20) 89.0(9) ? . . . . F(15) F(1) C(27) F(2) 105.0(10) ? . . . . F(15) F(1) C(27) F(3) 17.0(8) ? . . . . F(15) F(1) C(27) F(13) 167.5(11) ? . . . . F(15) F(1) C(27) F(14) 122.9(8) ? . . . . F(15) F(1) C(27) C(20) -103.5(7) ? . . . . C(27) F(1) F(15) F(3) -21.9(8) ? . . . . F(3) F(2) F(14) C(27) 18.4(16) ? . . . . F(14) F(2) F(3) F(15) 11(2) ? . . . . F(14) F(2) F(3) C(27) -23(2) ? . . . . F(3) F(2) C(27) F(1) -103.7(9) ? . . . . F(3) F(2) C(27) F(13) -139.8(4) ? . . . . F(3) F(2) C(27) F(14) -163.6(16) ? . . . . F(3) F(2) C(27) F(15) -35.3(9) ? . . . . F(3) F(2) C(27) C(20) 104.2(4) ? . . . . C(27) F(2) F(3) F(15) 33.9(6) ? . . . . F(14) F(2) C(27) F(1) 59.9(18) ? . . . . F(14) F(2) C(27) F(3) 163.6(16) ? . . . . F(14) F(2) C(27) F(13) 23.8(16) ? . . . . F(14) F(2) C(27) F(15) 128.3(17) ? . . . . F(14) F(2) C(27) C(20) -92.2(16) ? . . . . F(2) F(3) F(15) F(1) -9.1(10) ? . . . . F(2) F(3) F(15) C(27) -28.8(5) ? . . . . F(2) F(3) C(27) F(1) 122.5(8) ? . . . . F(2) F(3) C(27) F(13) 92.0(9) ? . . . . F(2) F(3) C(27) F(14) 5.3(6) ? . . . . F(2) F(3) C(27) F(15) 140.5(8) ? . . . . F(2) F(3) C(27) C(20) -111.7(5) ? . . . . F(15) F(3) C(27) F(1) -18.0(9) ? . . . . F(15) F(3) C(27) F(2) -140.5(8) ? . . . . F(15) F(3) C(27) F(13) -48.5(10) ? . . . . F(15) F(3) C(27) F(14) -135.2(8) ? . . . . F(15) F(3) C(27) C(20) 107.8(7) ? . . . . C(27) F(3) F(15) F(1) 19.6(7) ? . . . . F(19) F(4) C(36) F(5) 14.5(17) ? . . . . F(19) F(4) C(36) F(6) 153.5(17) ? . . . . F(19) F(4) C(36) F(20) 123.7(18) ? . . . . F(19) F(4) C(36) F(21) 49.3(19) ? . . . . F(19) F(4) C(36) C(15) -98.0(17) ? . . . . C(36) F(4) F(19) F(5) -27(3) ? . . . . F(19) F(5) F(21) F(20) -2.8(11) ? . . . . F(19) F(5) F(21) C(36) 24.1(4) ? . . . . F(21) F(5) F(19) F(4) 3(3) ? . . . . F(21) F(5) F(19) C(36) -29.4(6) ? . . . . F(19) F(5) C(36) F(4) -4.4(5) ? . . . . F(19) F(5) C(36) F(6) -97.3(8) ? . . . . F(19) F(5) C(36) F(20) -122.9(7) ? . . . . F(19) F(5) C(36) F(21) -144.6(7) ? . . . . F(19) F(5) C(36) C(15) 112.4(5) ? . . . . C(36) F(5) F(19) F(4) 32(3) ? . . . . F(21) F(5) C(36) F(4) 140.2(6) ? . . . . F(21) F(5) C(36) F(6) 47.3(9) ? . . . . F(21) F(5) C(36) F(19) 144.6(7) ? . . . . F(21) F(5) C(36) F(20) 21.7(8) ? . . . . F(21) F(5) C(36) C(15) -103.0(6) ? . . . . C(36) F(5) F(21) F(20) -26.9(9) ? . . . . F(20) F(6) C(36) F(4) -136.3(9) ? . . . . F(20) F(6) C(36) F(5) -40.2(11) ? . . . . F(20) F(6) C(36) F(19) -128.3(10) ? . . . . F(20) F(6) C(36) F(21) -8.1(10) ? . . . . F(20) F(6) C(36) C(15) 110.1(8) ? . . . . C(36) F(6) F(20) F(21) 10.6(11) ? . . . . F(1) F(13) C(27) F(2) 131.8(8) ? . . . . F(1) F(13) C(27) F(3) 47.6(11) ? . . . . F(1) F(13) C(27) F(14) 139.5(8) ? . . . . F(1) F(13) C(27) F(15) 10.6(9) ? . . . . F(1) F(13) C(27) C(20) -108.5(8) ? . . . . F(2) F(14) C(27) F(1) -128.8(17) ? . . . . F(2) F(14) C(27) F(3) -16.1(16) ? . . . . F(2) F(14) C(27) F(13) -156.3(16) ? . . . . F(2) F(14) C(27) F(15) -63(2) ? . . . . F(2) F(14) C(27) C(20) 96.2(16) ? . . . . F(1) F(15) C(27) F(2) -114.2(10) ? . . . . F(1) F(15) C(27) F(3) -159.5(9) ? . . . . F(1) F(15) C(27) F(13) -8.2(7) ? . . . . F(1) F(15) C(27) F(14) -94.8(11) ? . . . . F(1) F(15) C(27) C(20) 106.5(8) ? . . . . F(3) F(15) C(27) F(1) 159.5(9) ? . . . . F(3) F(15) C(27) F(2) 45.4(9) ? . . . . F(3) F(15) C(27) F(13) 151.3(5) ? . . . . F(3) F(15) C(27) F(14) 64.7(11) ? . . . . F(3) F(15) C(27) C(20) -94.0(5) ? . . . . F(4) F(19) C(36) F(5) -165.3(17) ? . . . . F(4) F(19) C(36) F(6) -27.2(18) ? . . . . F(4) F(19) C(36) F(20) -65(2) ? . . . . F(4) F(19) C(36) F(21) -138.5(17) ? . . . . F(4) F(19) C(36) C(15) 89.9(16) ? . . . . F(5) F(19) C(36) F(4) 165.3(17) ? . . . . F(5) F(19) C(36) F(6) 138.1(5) ? . . . . F(5) F(19) C(36) F(20) 100.0(10) ? . . . . F(5) F(19) C(36) F(21) 26.9(6) ? . . . . F(5) F(19) C(36) C(15) -104.8(4) ? . . . . F(6) F(20) F(21) F(5) 19(2) ? . . . . F(6) F(20) F(21) C(36) -12.0(13) ? . . . . F(6) F(20) C(36) F(4) 49.9(10) ? . . . . F(6) F(20) C(36) F(5) 154.1(7) ? . . . . F(6) F(20) C(36) F(19) 67.8(12) ? . . . . F(6) F(20) C(36) F(21) 171.1(10) ? . . . . F(6) F(20) C(36) C(15) -87.0(8) ? . . . . F(21) F(20) C(36) F(4) -121.2(8) ? . . . . F(21) F(20) C(36) F(5) -17.0(7) ? . . . . F(21) F(20) C(36) F(6) -171.1(10) ? . . . . F(21) F(20) C(36) F(19) -103.3(11) ? . . . . F(21) F(20) C(36) C(15) 101.9(7) ? . . . . C(36) F(20) F(21) F(5) 31.3(10) ? . . . . F(5) F(21) C(36) F(4) -53.8(8) ? . . . . F(5) F(21) C(36) F(6) -150.4(5) ? . . . . F(5) F(21) C(36) F(19) -39.0(7) ? . . . . F(5) F(21) C(36) F(20) -156.3(8) ? . . . . F(5) F(21) C(36) C(15) 94.0(6) ? . . . . F(20) F(21) C(36) F(4) 102.5(9) ? . . . . F(20) F(21) C(36) F(5) 156.3(8) ? . . . . F(20) F(21) C(36) F(6) 5.9(7) ? . . . . F(20) F(21) C(36) F(19) 117.3(8) ? . . . . F(20) F(21) C(36) C(15) -109.7(6) ? . . . . C(21) N(1) C(7) N(2) 175.1(3) ? . . . . C(21) N(1) C(7) C(13) -5.3(4) ? . . . . C(28) N(1) C(7) N(2) -3.0(4) ? . . . . C(28) N(1) C(7) C(13) 176.5(3) ? . . . . C(1) N(2) C(7) N(1) 178.3(2) ? . . . . C(1) N(2) C(7) C(13) -1.3(4) ? . . . . C(7) N(2) C(1) N(3) 178.9(2) ? . . . . C(7) N(2) C(1) C(4) -0.6(4) ? . . . . C(1) N(3) C(20) C(24) 0.0(3) ? . . . . C(1) N(3) C(20) C(27) 179.6(2) ? . . . . C(20) N(3) C(1) N(2) 179.6(2) ? . . . . C(20) N(3) C(1) C(4) -0.9(3) ? . . . . C(29) N(4) C(5) N(5) -2.8(4) ? . . . . C(29) N(4) C(5) C(6) 176.1(3) ? . . . . C(35) N(4) C(5) N(5) 175.8(3) ? . . . . C(35) N(4) C(5) C(6) -5.2(4) ? . . . . C(5) N(5) C(9) N(6) 179.4(2) ? . . . . C(5) N(5) C(9) C(8) -0.3(4) ? . . . . C(9) N(5) C(5) N(4) 177.4(2) ? . . . . C(9) N(5) C(5) C(6) -1.6(4) ? . . . . C(9) N(6) C(15) C(22) 0.7(4) ? . . . . C(9) N(6) C(15) C(36) -179.4(2) ? . . . . C(15) N(6) C(9) N(5) 178.9(2) ? . . . . C(15) N(6) C(9) C(8) -1.4(3) ? . . . . N(2) C(1) C(4) C(12) 1.5(4) ? . . . . N(2) C(1) C(4) C(16) -179.2(2) ? . . . . N(3) C(1) C(4) C(12) -178.0(2) ? . . . . N(3) C(1) C(4) C(16) 1.4(3) ? . . . . C(1) C(4) C(12) C(13) -0.5(4) ? . . . . C(1) C(4) C(16) C(24) -1.0(4) ? . . . . C(1) C(4) C(16) C(31) 179.7(2) ? . . . . C(12) C(4) C(16) C(24) 178.3(2) ? . . . . C(12) C(4) C(16) C(31) -1.0(4) ? . . . . C(16) C(4) C(12) C(13) -179.8(2) ? . . . . N(4) C(5) C(6) C(10) -176.5(2) ? . . . . N(5) C(5) C(6) C(10) 2.4(4) ? . . . . C(5) C(6) C(10) C(8) -1.3(4) ? . . . . N(1) C(7) C(13) C(12) -177.4(2) ? . . . . N(2) C(7) C(13) C(12) 2.2(4) ? . . . . C(9) C(8) C(10) C(6) -0.5(4) ? . . . . C(10) C(8) C(9) N(5) 1.3(4) ? . . . . C(10) C(8) C(9) N(6) -178.3(2) ? . . . . C(9) C(8) C(17) C(22) -0.6(4) ? . . . . C(9) C(8) C(17) C(30) 179.8(2) ? . . . . C(17) C(8) C(9) N(5) -179.0(2) ? . . . . C(17) C(8) C(9) N(6) 1.4(3) ? . . . . C(10) C(8) C(17) C(22) 179.0(2) ? . . . . C(10) C(8) C(17) C(30) -0.6(4) ? . . . . C(17) C(8) C(10) C(6) 179.9(2) ? . . . . C(4) C(12) C(13) C(7) -1.2(4) ? . . . . N(6) C(15) C(22) C(17) -0.0(4) ? . . . . N(6) C(15) C(36) F(4) 47.3(5) ? . . . . N(6) C(15) C(36) F(5) -57.8(5) ? . . . . N(6) C(15) C(36) F(6) 142.2(4) ? . . . . N(6) C(15) C(36) F(19) 28.0(7) ? . . . . N(6) C(15) C(36) F(20) -174.7(8) ? . . . . N(6) C(15) C(36) F(21) -105.4(7) ? . . . . C(22) C(15) C(36) F(4) -132.8(4) ? . . . . C(22) C(15) C(36) F(5) 122.1(4) ? . . . . C(22) C(15) C(36) F(6) -37.9(5) ? . . . . C(22) C(15) C(36) F(19) -152.1(7) ? . . . . C(22) C(15) C(36) F(20) 5.2(9) ? . . . . C(22) C(15) C(36) F(21) 74.5(7) ? . . . . C(36) C(15) C(22) C(17) -179.9(2) ? . . . . C(4) C(16) C(24) C(20) 0.2(4) ? . . . . C(4) C(16) C(31) F(10) 62.4(4) ? . . . . C(4) C(16) C(31) F(12) -177.4(2) ? . . . . C(4) C(16) C(31) F(16) -57.4(3) ? . . . . C(24) C(16) C(31) F(10) -116.8(3) ? . . . . C(24) C(16) C(31) F(12) 3.4(4) ? . . . . C(24) C(16) C(31) F(16) 123.3(3) ? . . . . C(31) C(16) C(24) C(20) 179.5(2) ? . . . . C(8) C(17) C(22) C(15) -0.0(4) ? . . . . C(8) C(17) C(30) F(7) -57.5(3) ? . . . . C(8) C(17) C(30) F(8) 62.1(4) ? . . . . C(8) C(17) C(30) F(9) -177.6(2) ? . . . . C(22) C(17) C(30) F(7) 122.9(3) ? . . . . C(22) C(17) C(30) F(8) -117.6(3) ? . . . . C(22) C(17) C(30) F(9) 2.8(4) ? . . . . C(30) C(17) C(22) C(15) 179.6(2) ? . . . . N(3) C(20) C(24) C(16) 0.3(4) ? . . . . N(3) C(20) C(27) F(1) -98.1(9) ? . . . . N(3) C(20) C(27) F(2) 56.4(6) ? . . . . N(3) C(20) C(27) F(3) 141.3(4) ? . . . . N(3) C(20) C(27) F(13) -54.4(5) ? . . . . N(3) C(20) C(27) F(14) 35.5(6) ? . . . . N(3) C(20) C(27) F(15) -162.3(7) ? . . . . C(24) C(20) C(27) F(1) 81.5(9) ? . . . . C(24) C(20) C(27) F(2) -124.0(6) ? . . . . C(24) C(20) C(27) F(3) -39.1(5) ? . . . . C(24) C(20) C(27) F(13) 125.2(5) ? . . . . C(24) C(20) C(27) F(14) -144.9(5) ? . . . . C(24) C(20) C(27) F(15) 17.3(8) ? . . . . C(27) C(20) C(24) C(16) -179.3(3) ? . . . . 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(1) F(2) 2.151(19) ? . . F(1) F(3) 2.043(16) ? . . F(1) F(5) 2.781(14) ? . 1_565 F(1) F(14) 2.055(19) ? . . F(1) F(21) 2.845(16) ? . 1_565 F(1) N(3) 3.096(11) ? . . F(1) N(6) 3.576(16) ? . 1_565 F(1) C(15) 3.367(16) ? . 1_565 F(1) C(20) 2.286(12) ? . . F(1) C(24) 3.096(12) ? . . F(1) C(36) 3.565(15) ? . 1_565 F(2) F(1) 2.151(19) ? . . F(2) F(2) 3.297(11) ? . 2_575 F(2) F(3) 3.005(8) ? . 2_575 F(2) F(13) 2.065(13) ? . . F(2) F(14) 3.571(11) ? . 2_575 F(2) F(15) 2.199(17) ? . . F(2) F(15) 3.553(13) ? . 2_575 F(2) N(3) 2.825(7) ? . . F(2) C(12) 3.424(11) ? . 2_565 F(2) C(13) 3.121(11) ? . 2_565 F(2) C(20) 2.348(8) ? . . F(2) C(24) 3.439(9) ? . . F(2) C(29) 3.483(11) ? . 2_665 F(3) F(1) 2.043(16) ? . . F(3) F(2) 3.005(8) ? . 2_575 F(3) F(3) 3.573(8) ? . 2_575 F(3) F(7) 3.100(7) ? . 2_566 F(3) F(9) 3.310(7) ? . 2_566 F(3) F(13) 2.620(9) ? . . F(3) F(14) 1.993(12) ? . . F(3) F(14) 3.148(8) ? . 2_575 F(3) N(1) 3.463(6) ? . 2_565 F(3) N(3) 3.428(5) ? . . F(3) C(7) 3.562(7) ? . 2_565 F(3) C(13) 3.405(7) ? . 2_565 F(3) C(20) 2.330(5) ? . . F(3) C(21) 3.302(7) ? . 2_565 F(3) C(24) 2.752(5) ? . . F(4) F(5) 2.061(10) ? . . F(4) F(6) 1.848(10) ? . . F(4) F(6) 2.968(8) ? . 2_646 F(4) F(12) 3.416(7) ? . 1_645 F(4) F(20) 2.176(16) ? . . F(4) F(20) 3.232(11) ? . 2_646 F(4) F(21) 2.310(16) ? . . F(4) N(6) 2.791(6) ? . . F(4) C(6) 3.228(8) ? . 2_656 F(4) C(10) 3.340(8) ? . 2_656 F(4) C(15) 2.391(7) ? . . F(4) C(22) 3.532(7) ? . . F(4) C(28) 3.325(9) ? . 2_655 F(5) F(1) 2.781(14) ? . 1_545 F(5) F(4) 2.061(10) ? . . F(5) F(6) 2.605(9) ? . . F(5) F(13) 2.482(10) ? . 1_545 F(5) F(20) 2.115(15) ? . . F(5) N(3) 3.516(8) ? . 1_545 F(5) N(6) 2.820(7) ? . . F(5) C(15) 2.396(7) ? . . F(5) C(20) 3.471(8) ? . 1_545 F(5) C(22) 3.482(7) ? . . F(5) C(27) 3.469(8) ? . 1_545 F(5) C(28) 3.338(9) ? . 2_655 F(5) C(35) 3.285(7) ? . 1_545 F(6) F(4) 1.848(10) ? . . F(6) F(4) 2.968(8) ? . 2_646 F(6) F(5) 2.605(9) ? . . F(6) F(6) 3.363(8) ? . 2_646 F(6) F(12) 3.369(7) ? . 2_556 F(6) F(16) 3.112(7) ? . 2_556 F(6) F(19) 2.000(14) ? . . F(6) F(19) 3.159(9) ? . 2_646 F(6) F(21) 2.020(14) ? . . F(6) N(4) 3.527(7) ? . 2_656 F(6) N(6) 3.424(6) ? . . F(6) C(5) 3.525(7) ? . 2_656 F(6) C(6) 3.260(8) ? . 2_656 F(6) C(15) 2.325(6) ? . . F(6) C(22) 2.743(6) ? . . F(6) C(35) 3.384(7) ? . 2_656 F(7) F(3) 3.100(7) ? . 2_566 F(7) F(8) 2.121(3) ? . . F(7) F(9) 2.131(3) ? . . F(7) F(15) 3.177(15) ? . 2_566 F(7) C(8) 2.966(3) ? . . F(7) C(10) 3.035(3) ? . . F(7) C(17) 2.358(3) ? . . F(7) C(21) 3.526(5) ? . 1_556 F(7) C(22) 3.420(3) ? . . F(8) F(7) 2.121(3) ? . . F(8) F(8) 3.447(3) ? . 2_556 F(8) F(9) 2.128(2) ? . . F(8) F(9) 3.273(3) ? . 2_556 F(8) F(10) 2.883(2) ? . . F(8) F(15) 3.148(14) ? . 2_566 F(8) C(8) 2.999(3) ? . . F(8) C(10) 3.098(3) ? . . F(8) C(17) 2.356(3) ? . . F(8) C(22) 3.383(3) ? . . F(9) F(3) 3.310(7) ? . 2_566 F(9) F(7) 2.131(3) ? . . F(9) F(8) 2.128(2) ? . . F(9) F(8) 3.273(3) ? . 2_556 F(9) F(15) 2.994(13) ? . 2_566 F(9) C(17) 2.360(3) ? . . F(9) C(22) 2.683(4) ? . . F(10) F(8) 2.883(2) ? . . F(10) F(10) 3.494(3) ? . 2_566 F(10) F(12) 2.125(3) ? . . F(10) F(12) 3.253(3) ? . 2_566 F(10) F(16) 2.128(3) ? . . F(10) F(20) 3.303(15) ? . 2_556 F(10) C(4) 3.010(3) ? . . F(10) C(12) 3.106(3) ? . . F(10) C(16) 2.362(3) ? . . F(10) C(24) 3.380(3) ? . . F(12) F(4) 3.416(7) ? . 1_465 F(12) F(6) 3.369(7) ? . 2_556 F(12) F(10) 2.125(3) ? . . F(12) F(10) 3.253(3) ? . 2_566 F(12) F(16) 2.138(3) ? . . F(12) F(20) 2.996(13) ? . 2_556 F(12) C(16) 2.363(3) ? . . F(12) C(24) 2.683(4) ? . . F(13) F(2) 2.065(13) ? . . F(13) F(3) 2.620(9) ? . . F(13) F(5) 2.482(10) ? . 1_565 F(13) F(14) 1.795(13) ? . . F(13) F(15) 2.033(17) ? . . F(13) F(21) 2.871(12) ? . 1_565 F(13) N(3) 2.795(8) ? . . F(13) N(6) 3.502(9) ? . 1_565 F(13) C(15) 3.516(9) ? . 1_565 F(13) C(20) 2.394(8) ? . . F(13) C(21) 3.293(8) ? . 1_565 F(13) C(24) 3.502(8) ? . . F(13) C(29) 3.277(10) ? . 2_665 F(13) C(36) 3.540(9) ? . 1_565 F(14) F(1) 2.055(19) ? . . F(14) F(2) 3.571(11) ? . 2_575 F(14) F(3) 1.993(12) ? . . F(14) F(3) 3.148(8) ? . 2_575 F(14) F(13) 1.795(13) ? . . F(14) F(15) 2.332(17) ? . . F(14) N(3) 2.693(6) ? . . F(14) C(12) 3.592(10) ? . 2_565 F(14) C(13) 3.427(11) ? . 2_565 F(14) C(20) 2.359(8) ? . . F(14) C(21) 3.473(10) ? . 1_565 F(14) C(24) 3.559(9) ? . . F(14) C(29) 3.088(11) ? . 2_665 F(15) F(2) 2.199(17) ? . . F(15) F(2) 3.553(13) ? . 2_575 F(15) F(7) 3.177(15) ? . 2_566 F(15) F(8) 3.148(14) ? . 2_566 F(15) F(9) 2.994(13) ? . 2_566 F(15) F(13) 2.033(17) ? . . F(15) F(14) 2.332(17) ? . . F(15) F(21) 3.598(17) ? . 1_565 F(15) N(3) 3.501(11) ? . . F(15) C(20) 2.361(10) ? . . F(15) C(24) 2.763(10) ? . . F(15) C(30) 3.358(15) ? . 2_566 F(16) F(6) 3.112(7) ? . 2_556 F(16) F(10) 2.128(3) ? . . F(16) F(12) 2.138(3) ? . . F(16) F(20) 3.085(14) ? . 2_556 F(16) C(4) 2.961(3) ? . . F(16) C(12) 3.031(4) ? . . F(16) C(16) 2.357(4) ? . . F(16) C(24) 3.419(4) ? . . F(16) C(35) 3.423(5) ? . 1_455 F(19) F(6) 2.000(14) ? . . F(19) F(6) 3.159(9) ? . 2_646 F(19) F(20) 2.161(19) ? . . F(19) F(20) 3.503(13) ? . 2_646 F(19) F(21) 2.07(2) ? . . F(19) N(6) 2.651(8) ? . . F(19) C(6) 3.599(13) ? . 2_656 F(19) C(15) 2.306(10) ? . . F(19) C(22) 3.519(11) ? . . F(19) C(28) 3.075(13) ? . 2_655 F(19) C(35) 3.488(11) ? . 1_545 F(20) F(4) 2.176(16) ? . . F(20) F(4) 3.232(11) ? . 2_646 F(20) F(5) 2.115(15) ? . . F(20) F(10) 3.303(15) ? . 2_556 F(20) F(12) 2.996(13) ? . 2_556 F(20) F(16) 3.085(14) ? . 2_556 F(20) F(19) 2.161(19) ? . . F(20) F(19) 3.503(13) ? . 2_646 F(20) N(6) 3.497(10) ? . . F(20) C(15) 2.355(9) ? . . F(20) C(22) 2.761(9) ? . . F(20) C(31) 3.375(15) ? . 2_556 F(21) F(1) 2.845(16) ? . 1_545 F(21) F(4) 2.310(16) ? . . F(21) F(6) 2.020(14) ? . . F(21) F(13) 2.871(12) ? . 1_545 F(21) F(15) 3.598(17) ? . 1_545 F(21) F(19) 2.07(2) ? . . F(21) N(6) 3.153(10) ? . . F(21) C(15) 2.292(10) ? . . F(21) C(20) 3.356(14) ? . 1_545 F(21) C(22) 3.023(10) ? . . F(21) C(27) 3.529(12) ? . 1_545 N(1) F(3) 3.463(6) ? . 2_565 N(1) N(2) 2.291(3) ? . . N(1) C(1) 3.527(3) ? . . N(1) C(13) 2.418(4) ? . . N(2) N(1) 2.291(3) ? . . N(2) N(3) 2.283(3) ? . . N(2) C(4) 2.444(3) ? . . N(2) C(12) 2.804(3) ? . . N(2) C(13) 2.417(3) ? . . N(2) C(20) 3.488(3) ? . . N(2) C(28) 2.694(5) ? . . N(3) F(1) 3.096(11) ? . . N(3) F(2) 2.825(7) ? . . N(3) F(3) 3.428(5) ? . . N(3) F(5) 3.516(8) ? . 1_565 N(3) F(13) 2.795(8) ? . . N(3) F(14) 2.693(6) ? . . N(3) F(15) 3.501(11) ? . . N(3) N(2) 2.283(3) ? . . N(3) C(4) 2.425(3) ? . . N(3) C(7) 3.512(3) ? . . N(3) C(16) 2.787(3) ? . . N(3) C(24) 2.410(4) ? . . N(3) C(27) 2.399(4) ? . . N(4) F(6) 3.527(7) ? . 2_656 N(4) N(5) 2.290(3) ? . . N(4) C(6) 2.419(4) ? . . N(4) C(9) 3.526(3) ? . . N(5) N(4) 2.290(3) ? . . N(5) N(6) 2.287(3) ? . . N(5) C(6) 2.421(3) ? . . N(5) C(8) 2.446(3) ? . . N(5) C(10) 2.806(3) ? . . N(5) C(15) 3.487(3) ? . . N(5) C(29) 2.695(5) ? . . N(6) F(1) 3.576(16) ? . 1_545 N(6) F(4) 2.791(6) ? . . N(6) F(5) 2.820(7) ? . . N(6) F(6) 3.424(6) ? . . N(6) F(13) 3.502(9) ? . 1_545 N(6) F(19) 2.651(8) ? . . N(6) F(20) 3.497(10) ? . . N(6) F(21) 3.153(10) ? . . N(6) N(5) 2.287(3) ? . . N(6) C(5) 3.513(3) ? . . N(6) C(8) 2.432(3) ? . . N(6) C(17) 2.792(3) ? . . N(6) C(22) 2.410(4) ? . . N(6) C(36) 2.404(4) ? . . C(1) N(1) 3.527(3) ? . . C(1) C(7) 2.309(3) ? . . C(1) C(12) 2.417(4) ? . . C(1) C(13) 2.731(3) ? . . C(1) C(16) 2.415(3) ? . . C(1) C(20) 2.288(3) ? . . C(1) C(24) 2.752(4) ? . . C(4) F(10) 3.010(3) ? . . C(4) F(16) 2.961(3) ? . . C(4) N(2) 2.444(3) ? . . C(4) N(3) 2.425(3) ? . . C(4) C(7) 2.773(3) ? . . C(4) C(13) 2.402(3) ? . . C(4) C(20) 2.711(3) ? . . C(4) C(24) 2.398(4) ? . . C(4) C(31) 2.533(4) ? . . C(5) F(6) 3.525(7) ? . 2_656 C(5) N(6) 3.513(3) ? . . C(5) C(7) 3.515(4) ? . . C(5) C(8) 2.774(3) ? . . C(5) C(9) 2.306(3) ? . . C(5) C(10) 2.404(4) ? . . C(5) C(29) 2.424(6) ? . . C(5) C(35) 2.460(4) ? . . C(6) F(4) 3.228(8) ? . 2_656 C(6) F(6) 3.260(8) ? . 2_656 C(6) F(19) 3.599(13) ? . 2_656 C(6) N(4) 2.419(4) ? . . C(6) N(5) 2.421(3) ? . . C(6) C(8) 2.404(3) ? . . C(6) C(9) 2.734(3) ? . . C(6) C(35) 2.861(5) ? . . C(7) F(3) 3.562(7) ? . 2_565 C(7) N(3) 3.512(3) ? . . C(7) C(1) 2.309(3) ? . . C(7) C(4) 2.773(3) ? . . C(7) C(5) 3.515(4) ? . . C(7) C(12) 2.400(4) ? . . C(7) C(21) 2.458(4) ? . . C(7) C(28) 2.423(6) ? . . C(8) F(7) 2.966(3) ? . . C(8) F(8) 2.999(3) ? . . C(8) N(5) 2.446(3) ? . . C(8) N(6) 2.432(3) ? . . C(8) C(5) 2.774(3) ? . . C(8) C(6) 2.404(3) ? . . C(8) C(15) 2.714(3) ? . . C(8) C(22) 2.400(3) ? . . C(8) C(30) 2.527(4) ? . . C(9) N(4) 3.526(3) ? . . C(9) C(5) 2.306(3) ? . . C(9) C(6) 2.734(3) ? . . C(9) C(10) 2.420(3) ? . . C(9) C(15) 2.288(3) ? . . C(9) C(17) 2.417(3) ? . . C(9) C(22) 2.753(4) ? . . C(10) F(4) 3.340(8) ? . 2_656 C(10) F(7) 3.035(3) ? . . C(10) F(8) 3.098(3) ? . . C(10) N(5) 2.806(3) ? . . C(10) C(5) 2.404(4) ? . . C(10) C(9) 2.420(3) ? . . C(10) C(12) 3.485(4) ? . . C(10) C(17) 2.526(3) ? . . C(10) C(30) 3.015(4) ? . . C(12) F(2) 3.424(11) ? . 2_565 C(12) F(10) 3.106(3) ? . . C(12) F(14) 3.592(10) ? . 2_565 C(12) F(16) 3.031(4) ? . . C(12) N(2) 2.804(3) ? . . C(12) C(1) 2.417(4) ? . . C(12) C(7) 2.400(4) ? . . C(12) C(10) 3.485(4) ? . . C(12) C(16) 2.525(4) ? . . C(12) C(31) 3.017(4) ? . . C(13) F(2) 3.121(11) ? . 2_565 C(13) F(3) 3.405(7) ? . 2_565 C(13) F(14) 3.427(11) ? . 2_565 C(13) N(1) 2.418(4) ? . . C(13) N(2) 2.417(3) ? . . C(13) C(1) 2.731(3) ? . . C(13) C(4) 2.402(3) ? . . C(13) C(21) 2.863(5) ? . . C(15) F(1) 3.367(16) ? . 1_545 C(15) F(4) 2.391(7) ? . . C(15) F(5) 2.396(7) ? . . C(15) F(6) 2.325(6) ? . . C(15) F(13) 3.516(9) ? . 1_545 C(15) F(19) 2.306(10) ? . . C(15) F(20) 2.355(9) ? . . C(15) F(21) 2.292(10) ? . . C(15) N(5) 3.487(3) ? . . C(15) C(8) 2.714(3) ? . . C(15) C(9) 2.288(3) ? . . C(15) C(17) 2.358(3) ? . . C(16) F(10) 2.362(3) ? . . C(16) F(12) 2.363(3) ? . . C(16) F(16) 2.357(4) ? . . C(16) N(3) 2.787(3) ? . . C(16) C(1) 2.415(3) ? . . C(16) C(12) 2.525(4) ? . . C(16) C(20) 2.353(4) ? . . C(17) F(7) 2.358(3) ? . . C(17) F(8) 2.356(3) ? . . C(17) F(9) 2.360(3) ? . . C(17) N(6) 2.792(3) ? . . C(17) C(9) 2.417(3) ? . . C(17) C(10) 2.526(3) ? . . C(17) C(15) 2.358(3) ? . . C(20) F(1) 2.286(12) ? . . C(20) F(2) 2.348(8) ? . . C(20) F(3) 2.330(5) ? . . C(20) F(5) 3.471(8) ? . 1_565 C(20) F(13) 2.394(8) ? . . C(20) F(14) 2.359(8) ? . . C(20) F(15) 2.361(10) ? . . C(20) F(21) 3.356(14) ? . 1_565 C(20) N(2) 3.488(3) ? . . C(20) C(1) 2.288(3) ? . . C(20) C(4) 2.711(3) ? . . C(20) C(16) 2.353(4) ? . . C(21) F(3) 3.302(7) ? . 2_565 C(21) F(7) 3.526(5) ? . 1_554 C(21) F(13) 3.293(8) ? . 1_545 C(21) F(14) 3.473(10) ? . 1_545 C(21) C(7) 2.458(4) ? . . C(21) C(13) 2.863(5) ? . . C(21) C(28) 2.477(5) ? . . C(21) C(29) 3.586(5) ? . 2_655 C(22) F(4) 3.532(7) ? . . C(22) F(5) 3.482(7) ? . . C(22) F(6) 2.743(6) ? . . C(22) F(7) 3.420(3) ? . . C(22) F(8) 3.383(3) ? . . C(22) F(9) 2.683(4) ? . . C(22) F(19) 3.519(11) ? . . C(22) F(20) 2.761(9) ? . . C(22) F(21) 3.023(10) ? . . C(22) N(6) 2.410(4) ? . . C(22) C(8) 2.400(3) ? . . C(22) C(9) 2.753(4) ? . . C(22) C(30) 2.478(4) ? . . C(22) C(36) 2.519(4) ? . . C(24) F(1) 3.096(12) ? . . C(24) F(2) 3.439(9) ? . . C(24) F(3) 2.752(5) ? . . C(24) F(10) 3.380(3) ? . . C(24) F(12) 2.683(4) ? . . C(24) F(13) 3.502(8) ? . . C(24) F(14) 3.559(9) ? . . C(24) F(15) 2.763(10) ? . . C(24) F(16) 3.419(4) ? . . C(24) N(3) 2.410(4) ? . . C(24) C(1) 2.752(4) ? . . C(24) C(4) 2.398(4) ? . . C(24) C(27) 2.520(5) ? . . C(24) C(31) 2.481(4) ? . . C(27) F(5) 3.469(8) ? . 1_565 C(27) F(21) 3.529(12) ? . 1_565 C(27) N(3) 2.399(4) ? . . C(27) C(24) 2.520(5) ? . . C(28) F(4) 3.325(9) ? . 2_655 C(28) F(5) 3.338(9) ? . 2_655 C(28) F(19) 3.075(13) ? . 2_655 C(28) N(2) 2.694(5) ? . . C(28) C(7) 2.423(6) ? . . C(28) C(21) 2.477(5) ? . . C(28) C(35) 3.583(5) ? . 2_665 C(29) F(2) 3.483(11) ? . 2_665 C(29) F(13) 3.277(10) ? . 2_665 C(29) F(14) 3.088(11) ? . 2_665 C(29) N(5) 2.695(5) ? . . C(29) C(5) 2.424(6) ? . . C(29) C(21) 3.586(5) ? . 2_655 C(29) C(35) 2.484(5) ? . . C(30) F(15) 3.358(15) ? . 2_566 C(30) C(8) 2.527(4) ? . . C(30) C(10) 3.015(4) ? . . C(30) C(22) 2.478(4) ? . . C(31) F(20) 3.375(15) ? . 2_556 C(31) C(4) 2.533(4) ? . . C(31) C(12) 3.017(4) ? . . C(31) C(24) 2.481(4) ? . . C(35) F(5) 3.285(7) ? . 1_565 C(35) F(6) 3.384(7) ? . 2_656 C(35) F(16) 3.423(5) ? . 1_655 C(35) F(19) 3.488(11) ? . 1_565 C(35) C(5) 2.460(4) ? . . C(35) C(6) 2.861(5) ? . . C(35) C(28) 3.583(5) ? . 2_665 C(35) C(29) 2.484(5) ? . . C(36) F(1) 3.565(15) ? . 1_545 C(36) F(13) 3.540(9) ? . 1_545 C(36) N(6) 2.404(4) ? . . C(36) C(22) 2.519(4) ? . . F(1) H(8) 3.31(4) ? . 1_565 F(1) H(16) 3.11(3) ? . . F(1) H(17) 3.04(3) ? . 1_565 F(1) H(18) 3.24(4) ? . 1_565 F(2) H(4) 3.19(5) ? . 2_665 F(2) H(6) 2.97(4) ? . 2_665 F(2) H(15) 3.42(3) ? . 2_565 F(2) H(17) 2.91(3) ? . 2_565 F(2) H(18) 2.87(5) ? . 1_565 F(2) H(18) 3.41(4) ? . 2_565 F(3) H(16) 2.51(3) ? . . F(3) H(17) 3.55(3) ? . 1_565 F(3) H(17) 3.17(3) ? . 2_565 F(3) H(18) 2.48(4) ? . 2_565 F(4) H(2) 3.24(3) ? . 2_656 F(4) H(3) 3.06(2) ? . 2_656 F(4) H(9) 2.86(4) ? . 2_655 F(4) H(10) 3.42(5) ? . 2_655 F(4) H(11) 3.05(4) ? . 2_655 F(4) H(14) 2.85(3) ? . 1_545 F(5) H(3) 3.23(3) ? . 1_545 F(5) H(9) 2.97(4) ? . 2_655 F(5) H(10) 2.86(5) ? . 2_655 F(5) H(11) 3.47(4) ? . 2_655 F(5) H(13) 2.90(4) ? . 1_545 F(5) H(14) 2.87(3) ? . 1_545 F(6) H(1) 2.54(3) ? . . F(6) H(3) 3.04(3) ? . 2_656 F(6) H(14) 2.50(3) ? . 2_656 F(7) H(2) 2.51(2) ? . . F(7) H(4) 3.27(5) ? . 2_656 F(7) H(7) 3.10(3) ? . 1_556 F(7) H(9) 3.17(5) ? . 1_556 F(7) H(16) 2.77(3) ? . 2_566 F(7) H(18) 3.23(4) ? . 1_556 F(8) H(1) 3.56(3) ? . . F(8) H(1) 3.38(3) ? . 2_556 F(8) H(2) 2.59(3) ? . . F(8) H(15) 3.28(3) ? . . F(8) H(16) 3.16(3) ? . 2_566 F(9) H(1) 2.30(3) ? . . F(9) H(4) 2.83(5) ? . 2_656 F(9) H(15) 2.85(3) ? . 2_556 F(10) H(1) 3.13(3) ? . 2_556 F(10) H(2) 3.19(2) ? . . F(10) H(15) 2.62(3) ? . . F(10) H(16) 3.58(3) ? . . F(10) H(16) 3.37(3) ? . 2_566 F(12) H(2) 2.83(3) ? . 2_566 F(12) H(11) 2.96(4) ? . 2_565 F(12) H(16) 2.37(3) ? . . F(13) H(4) 3.46(5) ? . 2_665 F(13) H(5) 2.93(5) ? . 2_665 F(13) H(6) 2.78(5) ? . 2_665 F(13) H(8) 2.90(4) ? . 1_565 F(13) H(17) 3.31(3) ? . 1_565 F(13) H(18) 2.89(4) ? . 1_565 F(14) H(4) 2.84(5) ? . 2_665 F(14) H(5) 3.19(5) ? . 2_665 F(14) H(6) 2.58(4) ? . 2_665 F(14) H(8) 3.58(4) ? . 1_565 F(14) H(15) 3.52(3) ? . 2_565 F(14) H(17) 3.25(3) ? . 2_565 F(14) H(18) 2.69(4) ? . 1_565 F(15) H(16) 2.47(3) ? . . F(15) H(17) 3.10(3) ? . 1_565 F(15) H(18) 3.54(4) ? . 2_565 F(16) H(1) 2.72(3) ? . 2_556 F(16) H(4) 3.46(6) ? . 1_455 F(16) H(6) 3.33(5) ? . 1_455 F(16) H(11) 3.17(4) ? . 2_565 F(16) H(12) 3.04(4) ? . 1_455 F(16) H(14) 3.03(3) ? . 1_455 F(16) H(15) 2.53(3) ? . . F(19) H(2) 3.54(3) ? . 2_656 F(19) H(3) 3.46(3) ? . 2_656 F(19) H(9) 2.62(4) ? . 2_655 F(19) H(10) 3.09(5) ? . 2_655 F(19) H(11) 2.87(4) ? . 2_655 F(19) H(13) 3.58(4) ? . 1_545 F(19) H(14) 2.70(3) ? . 1_545 F(20) H(1) 2.51(3) ? . . F(20) H(3) 3.17(3) ? . 1_545 F(20) H(14) 3.23(3) ? . 2_656 F(21) H(1) 3.06(3) ? . . F(21) H(3) 3.02(3) ? . 1_545 F(21) H(13) 3.42(4) ? . 1_545 F(21) H(14) 3.34(3) ? . 1_545 N(1) H(5) 3.28(5) ? . . N(1) H(7) 1.97(3) ? . . N(1) H(8) 2.01(3) ? . . N(1) H(9) 1.95(4) ? . . N(1) H(10) 2.06(5) ? . . N(1) H(11) 1.99(4) ? . . N(1) H(17) 2.62(3) ? . . N(1) H(18) 1.98(4) ? . . N(2) H(9) 3.54(4) ? . . N(2) H(10) 2.88(5) ? . . N(2) H(11) 2.56(4) ? . . N(2) H(12) 3.06(4) ? . 2_665 N(2) H(13) 2.85(4) ? . . N(2) H(17) 3.29(3) ? . . N(3) H(6) 2.76(5) ? . 2_665 N(3) H(12) 3.54(4) ? . 2_665 N(3) H(13) 3.16(3) ? . . N(3) H(16) 3.23(3) ? . . N(4) H(3) 2.63(2) ? . . N(4) H(4) 1.99(5) ? . . N(4) H(5) 1.94(5) ? . . N(4) H(6) 2.06(4) ? . . N(4) H(10) 3.30(5) ? . . N(4) H(12) 1.98(4) ? . . N(4) H(13) 2.04(3) ? . . N(4) H(14) 1.98(3) ? . . N(5) H(3) 3.30(3) ? . . N(5) H(4) 2.65(5) ? . . N(5) H(5) 2.73(5) ? . . N(5) H(7) 3.09(3) ? . 2_655 N(5) H(8) 2.90(4) ? . . N(6) H(1) 3.32(3) ? . . N(6) H(7) 3.55(3) ? . 2_655 N(6) H(8) 3.28(3) ? . . N(6) H(9) 2.89(4) ? . 2_655 C(1) H(3) 3.48(2) ? . . C(1) H(13) 3.11(4) ? . . C(1) H(15) 3.26(3) ? . . C(4) H(3) 3.55(2) ? . . C(4) H(15) 2.05(3) ? . . C(4) H(16) 3.26(3) ? . . C(4) H(17) 3.30(3) ? . . C(5) H(2) 3.29(2) ? . . C(5) H(3) 2.11(3) ? . . C(5) H(4) 2.67(5) ? . . C(5) H(5) 2.69(5) ? . . C(5) H(6) 3.26(4) ? . . C(5) H(8) 3.59(4) ? . . C(5) H(12) 3.23(4) ? . . C(5) H(13) 2.74(3) ? . . C(5) H(14) 2.69(3) ? . . C(6) H(2) 2.02(2) ? . . C(6) H(13) 2.85(3) ? . . C(6) H(14) 2.77(3) ? . . C(7) H(7) 3.21(3) ? . . C(7) H(8) 2.73(3) ? . . C(7) H(9) 3.14(4) ? . . C(7) H(10) 2.84(5) ? . . C(7) H(11) 2.63(4) ? . . C(7) H(13) 3.57(4) ? . . C(7) H(15) 3.25(3) ? . . C(7) H(17) 2.09(3) ? . . C(7) H(18) 2.69(4) ? . . C(8) H(1) 3.30(3) ? . . C(8) H(2) 2.07(3) ? . . C(8) H(3) 3.32(3) ? . . C(9) H(2) 3.29(2) ? . . C(9) H(8) 3.21(4) ? . . C(9) H(17) 3.55(3) ? . . C(10) H(3) 2.04(3) ? . . C(10) H(15) 3.58(3) ? . . C(12) H(2) 3.59(2) ? . . C(12) H(17) 2.03(3) ? . . C(13) H(8) 2.86(3) ? . . C(13) H(15) 1.99(3) ? . . C(13) H(18) 2.78(4) ? . . C(15) H(1) 2.12(3) ? . . C(16) H(15) 2.73(3) ? . . C(16) H(16) 2.02(3) ? . . C(17) H(1) 2.05(3) ? . . C(17) H(2) 2.73(3) ? . . C(20) H(6) 3.51(4) ? . 2_665 C(20) H(16) 2.03(3) ? . . C(21) H(4) 3.31(6) ? . 2_655 C(21) H(5) 3.59(6) ? . . C(21) H(5) 3.06(5) ? . 2_655 C(21) H(7) 3.58(3) ? . 2_655 C(21) H(9) 2.52(4) ? . . C(21) H(10) 3.05(5) ? . . C(21) H(11) 3.17(4) ? . . C(21) H(17) 2.52(3) ? . . C(24) H(11) 3.52(4) ? . 2_565 C(27) H(6) 3.30(4) ? . 2_665 C(27) H(16) 2.67(3) ? . . C(27) H(18) 3.43(4) ? . 1_565 C(28) H(5) 3.08(5) ? . . C(28) H(7) 2.41(3) ? . . C(28) H(8) 3.10(3) ? . . C(28) H(12) 3.08(4) ? . 2_665 C(28) H(14) 3.43(3) ? . 2_665 C(28) H(18) 3.08(4) ? . . C(29) H(7) 3.10(3) ? . 2_655 C(29) H(10) 3.03(5) ? . . C(29) H(12) 2.42(4) ? . . C(29) H(13) 3.14(3) ? . . C(29) H(14) 3.08(3) ? . . C(29) H(18) 3.43(4) ? . 2_655 C(30) H(1) 2.62(3) ? . . C(30) H(2) 2.70(3) ? . . C(30) H(4) 3.43(5) ? . 2_656 C(30) H(16) 3.53(3) ? . 2_566 C(31) H(1) 3.49(3) ? . 2_556 C(31) H(11) 3.40(4) ? . 2_565 C(31) H(15) 2.71(3) ? . . C(31) H(16) 2.65(3) ? . . C(35) H(3) 2.52(2) ? . . C(35) H(4) 3.13(5) ? . . C(35) H(5) 3.00(5) ? . . C(35) H(6) 2.59(4) ? . . C(35) H(10) 3.03(5) ? . 2_665 C(35) H(11) 3.19(5) ? . 2_665 C(35) H(12) 3.55(3) ? . 2_665 C(36) H(1) 2.74(3) ? . . C(36) H(9) 3.42(4) ? . 2_655 C(36) H(14) 3.44(3) ? . 1_545 H(1) F(6) 2.54(3) ? . . H(1) F(8) 3.56(3) ? . . H(1) F(8) 3.38(3) ? . 2_556 H(1) F(9) 2.30(3) ? . . H(1) F(10) 3.13(3) ? . 2_556 H(1) F(16) 2.72(3) ? . 2_556 H(1) F(20) 2.51(3) ? . . H(1) F(21) 3.06(3) ? . . H(1) N(6) 3.32(3) ? . . H(1) C(8) 3.30(3) ? . . H(1) C(15) 2.12(3) ? . . H(1) C(17) 2.05(3) ? . . H(1) C(30) 2.62(3) ? . . H(1) C(31) 3.49(3) ? . 2_556 H(1) C(36) 2.74(3) ? . . H(1) H(4) 3.16(6) ? . 2_656 H(1) H(15) 3.53(4) ? . 2_556 H(2) F(4) 3.24(3) ? . 2_656 H(2) F(7) 2.51(2) ? . . H(2) F(8) 2.59(3) ? . . H(2) F(10) 3.19(2) ? . . H(2) F(12) 2.83(3) ? . 2_566 H(2) F(19) 3.54(3) ? . 2_656 H(2) C(5) 3.29(2) ? . . H(2) C(6) 2.02(2) ? . . H(2) C(8) 2.07(3) ? . . H(2) C(9) 3.29(2) ? . . H(2) C(12) 3.59(2) ? . . H(2) C(17) 2.73(3) ? . . H(2) C(30) 2.70(3) ? . . H(2) H(3) 2.36(4) ? . . H(2) H(15) 3.52(4) ? . . H(2) H(16) 3.57(4) ? . 2_566 H(3) F(4) 3.06(2) ? . 2_656 H(3) F(5) 3.23(3) ? . 1_565 H(3) F(6) 3.04(3) ? . 2_656 H(3) F(19) 3.46(3) ? . 2_656 H(3) F(20) 3.17(3) ? . 1_565 H(3) F(21) 3.02(3) ? . 1_565 H(3) N(4) 2.63(2) ? . . H(3) N(5) 3.30(3) ? . . H(3) C(1) 3.48(2) ? . . H(3) C(4) 3.55(2) ? . . H(3) C(5) 2.11(3) ? . . H(3) C(8) 3.32(3) ? . . H(3) C(10) 2.04(3) ? . . H(3) C(35) 2.52(2) ? . . H(3) H(2) 2.36(4) ? . . H(3) H(12) 3.51(5) ? . . H(3) H(13) 2.36(4) ? . . H(3) H(14) 2.28(4) ? . . H(4) F(2) 3.19(5) ? . 2_665 H(4) F(7) 3.27(5) ? . 2_656 H(4) F(9) 2.83(5) ? . 2_656 H(4) F(13) 3.46(5) ? . 2_665 H(4) F(14) 2.84(5) ? . 2_665 H(4) F(16) 3.46(6) ? . 1_655 H(4) N(4) 1.99(5) ? . . H(4) N(5) 2.65(5) ? . . H(4) C(5) 2.67(5) ? . . H(4) C(21) 3.31(6) ? . 2_655 H(4) C(30) 3.43(5) ? . 2_656 H(4) C(35) 3.13(5) ? . . H(4) H(1) 3.16(6) ? . 2_656 H(4) H(5) 1.55(7) ? . . H(4) H(6) 1.50(7) ? . . H(4) H(7) 2.81(7) ? . 2_655 H(4) H(12) 3.08(7) ? . . H(4) H(14) 3.52(6) ? . . H(4) H(18) 3.01(7) ? . 2_655 H(5) F(13) 2.93(5) ? . 2_665 H(5) F(14) 3.19(5) ? . 2_665 H(5) N(1) 3.28(5) ? . . H(5) N(4) 1.94(5) ? . . H(5) N(5) 2.73(5) ? . . H(5) C(5) 2.69(5) ? . . H(5) C(21) 3.59(6) ? . . H(5) C(21) 3.06(5) ? . 2_655 H(5) C(28) 3.08(5) ? . . H(5) C(35) 3.00(5) ? . . H(5) H(4) 1.55(7) ? . . H(5) H(6) 1.45(8) ? . . H(5) H(7) 3.56(7) ? . . H(5) H(7) 2.61(6) ? . 2_655 H(5) H(8) 3.33(7) ? . . H(5) H(8) 3.03(7) ? . 2_655 H(5) H(9) 3.27(7) ? . . H(5) H(10) 2.36(7) ? . . H(5) H(12) 2.97(7) ? . . H(5) H(13) 3.42(6) ? . . H(5) H(18) 3.08(6) ? . 2_655 H(6) F(2) 2.97(4) ? . 2_665 H(6) F(13) 2.78(5) ? . 2_665 H(6) F(14) 2.58(4) ? . 2_665 H(6) F(16) 3.33(5) ? . 1_655 H(6) N(3) 2.76(5) ? . 2_665 H(6) N(4) 2.06(4) ? . . H(6) C(5) 3.26(4) ? . . H(6) C(20) 3.51(4) ? . 2_665 H(6) C(27) 3.30(4) ? . 2_665 H(6) C(35) 2.59(4) ? . . H(6) H(4) 1.50(7) ? . . H(6) H(5) 1.45(8) ? . . H(6) H(10) 3.08(7) ? . . H(6) H(12) 2.14(6) ? . . H(6) H(13) 3.28(6) ? . . H(6) H(13) 3.50(5) ? . 2_665 H(6) H(14) 3.21(6) ? . . H(7) F(7) 3.10(3) ? . 1_554 H(7) N(1) 1.97(3) ? . . H(7) N(5) 3.09(3) ? . 2_655 H(7) N(6) 3.55(3) ? . 2_655 H(7) C(7) 3.21(3) ? . . H(7) C(21) 3.58(3) ? . 2_655 H(7) C(28) 2.41(3) ? . . H(7) C(29) 3.10(3) ? . 2_655 H(7) H(4) 2.81(7) ? . 2_655 H(7) H(5) 3.56(7) ? . . H(7) H(5) 2.61(6) ? . 2_655 H(7) H(7) 3.33(4) ? . 2_655 H(7) H(8) 1.62(5) ? . . H(7) H(8) 3.03(5) ? . 2_655 H(7) H(9) 2.11(5) ? . . H(7) H(10) 2.96(7) ? . . H(7) H(11) 3.15(6) ? . . H(7) H(17) 3.50(4) ? . . H(7) H(18) 1.57(5) ? . . H(8) F(1) 3.31(4) ? . 1_545 H(8) F(13) 2.90(4) ? . 1_545 H(8) F(14) 3.58(4) ? . 1_545 H(8) N(1) 2.01(3) ? . . H(8) N(5) 2.90(4) ? . . H(8) N(6) 3.28(3) ? . . H(8) C(5) 3.59(4) ? . . H(8) C(7) 2.73(3) ? . . H(8) C(9) 3.21(4) ? . . H(8) C(13) 2.86(3) ? . . H(8) C(28) 3.10(3) ? . . H(8) H(5) 3.33(7) ? . . H(8) H(5) 3.03(7) ? . 2_655 H(8) H(7) 1.62(5) ? . . H(8) H(7) 3.03(5) ? . 2_655 H(8) H(8) 3.54(5) ? . 2_655 H(8) H(9) 3.21(5) ? . . H(8) H(10) 3.43(6) ? . . H(8) H(17) 2.39(4) ? . . H(8) H(18) 1.58(6) ? . . H(9) F(4) 2.86(4) ? . 2_655 H(9) F(5) 2.97(4) ? . 2_655 H(9) F(7) 3.17(5) ? . 1_554 H(9) F(19) 2.62(4) ? . 2_655 H(9) N(1) 1.95(4) ? . . H(9) N(2) 3.54(4) ? . . H(9) N(6) 2.89(4) ? . 2_655 H(9) C(7) 3.14(4) ? . . H(9) C(21) 2.52(4) ? . . H(9) C(36) 3.42(4) ? . 2_655 H(9) H(5) 3.27(7) ? . . H(9) H(7) 2.11(5) ? . . H(9) H(8) 3.21(5) ? . . H(9) H(10) 1.44(8) ? . . H(9) H(11) 1.42(6) ? . . H(9) H(18) 3.11(6) ? . . H(10) F(4) 3.42(5) ? . 2_655 H(10) F(5) 2.86(5) ? . 2_655 H(10) F(19) 3.09(5) ? . 2_655 H(10) N(1) 2.06(5) ? . . H(10) N(2) 2.88(5) ? . . H(10) N(4) 3.30(5) ? . . H(10) C(7) 2.84(5) ? . . H(10) C(21) 3.05(5) ? . . H(10) C(29) 3.03(5) ? . . H(10) C(35) 3.03(5) ? . 2_665 H(10) H(5) 2.36(7) ? . . H(10) H(6) 3.08(7) ? . . H(10) H(7) 2.96(7) ? . . H(10) H(8) 3.43(6) ? . . H(10) H(9) 1.44(8) ? . . H(10) H(11) 1.54(6) ? . . H(10) H(12) 3.57(7) ? . . H(10) H(12) 2.62(6) ? . 2_665 H(10) H(13) 3.43(7) ? . . H(10) H(13) 2.99(7) ? . 2_665 H(10) H(14) 3.07(6) ? . 2_665 H(11) F(4) 3.05(4) ? . 2_655 H(11) F(5) 3.47(4) ? . 2_655 H(11) F(12) 2.96(4) ? . 2_565 H(11) F(16) 3.17(4) ? . 2_565 H(11) F(19) 2.87(4) ? . 2_655 H(11) N(1) 1.99(4) ? . . H(11) N(2) 2.56(4) ? . . H(11) C(7) 2.63(4) ? . . H(11) C(21) 3.17(4) ? . . H(11) C(24) 3.52(4) ? . 2_565 H(11) C(31) 3.40(4) ? . 2_565 H(11) C(35) 3.19(5) ? . 2_665 H(11) H(7) 3.15(6) ? . . H(11) H(9) 1.42(6) ? . . H(11) H(10) 1.54(6) ? . . H(11) H(12) 2.65(7) ? . 2_665 H(11) H(13) 3.59(6) ? . 2_665 H(11) H(14) 2.93(6) ? . 2_665 H(11) H(16) 3.23(6) ? . 2_565 H(12) F(16) 3.04(4) ? . 1_655 H(12) N(2) 3.06(4) ? . 2_665 H(12) N(3) 3.54(4) ? . 2_665 H(12) N(4) 1.98(4) ? . . H(12) C(5) 3.23(4) ? . . H(12) C(28) 3.08(4) ? . 2_665 H(12) C(29) 2.42(4) ? . . H(12) C(35) 3.55(3) ? . 2_665 H(12) H(3) 3.51(5) ? . . H(12) H(4) 3.08(7) ? . . H(12) H(5) 2.97(7) ? . . H(12) H(6) 2.14(6) ? . . H(12) H(10) 3.57(7) ? . . H(12) H(10) 2.62(6) ? . 2_665 H(12) H(11) 2.65(7) ? . 2_665 H(12) H(12) 3.31(5) ? . 2_665 H(12) H(13) 1.69(5) ? . . H(12) H(13) 3.03(5) ? . 2_665 H(12) H(14) 1.60(5) ? . . H(13) F(5) 2.90(4) ? . 1_565 H(13) F(19) 3.58(4) ? . 1_565 H(13) F(21) 3.42(4) ? . 1_565 H(13) N(2) 2.85(4) ? . . H(13) N(3) 3.16(3) ? . . H(13) N(4) 2.04(3) ? . . H(13) C(1) 3.11(4) ? . . H(13) C(5) 2.74(3) ? . . H(13) C(6) 2.85(3) ? . . H(13) C(7) 3.57(4) ? . . H(13) C(29) 3.14(3) ? . . H(13) H(3) 2.36(4) ? . . H(13) H(5) 3.42(6) ? . . H(13) H(6) 3.28(6) ? . . H(13) H(6) 3.50(5) ? . 2_665 H(13) H(10) 3.43(7) ? . . H(13) H(10) 2.99(7) ? . 2_665 H(13) H(11) 3.59(6) ? . 2_665 H(13) H(12) 1.69(5) ? . . H(13) H(12) 3.03(5) ? . 2_665 H(13) H(14) 1.64(5) ? . . H(14) F(4) 2.85(3) ? . 1_565 H(14) F(5) 2.87(3) ? . 1_565 H(14) F(6) 2.50(3) ? . 2_656 H(14) F(16) 3.03(3) ? . 1_655 H(14) F(19) 2.70(3) ? . 1_565 H(14) F(20) 3.23(3) ? . 2_656 H(14) F(21) 3.34(3) ? . 1_565 H(14) N(4) 1.98(3) ? . . H(14) C(5) 2.69(3) ? . . H(14) C(6) 2.77(3) ? . . H(14) C(28) 3.43(3) ? . 2_665 H(14) C(29) 3.08(3) ? . . H(14) C(36) 3.44(3) ? . 1_565 H(14) H(3) 2.28(4) ? . . H(14) H(4) 3.52(6) ? . . H(14) H(6) 3.21(6) ? . . H(14) H(10) 3.07(6) ? . 2_665 H(14) H(11) 2.93(6) ? . 2_665 H(14) H(12) 1.60(5) ? . . H(14) H(13) 1.64(5) ? . . H(15) F(2) 3.42(3) ? . 2_565 H(15) F(8) 3.28(3) ? . . H(15) F(9) 2.85(3) ? . 2_556 H(15) F(10) 2.62(3) ? . . H(15) F(14) 3.52(3) ? . 2_565 H(15) F(16) 2.53(3) ? . . H(15) C(1) 3.26(3) ? . . H(15) C(4) 2.05(3) ? . . H(15) C(7) 3.25(3) ? . . H(15) C(10) 3.58(3) ? . . H(15) C(13) 1.99(3) ? . . H(15) C(16) 2.73(3) ? . . H(15) C(31) 2.71(3) ? . . H(15) H(1) 3.53(4) ? . 2_556 H(15) H(2) 3.52(4) ? . . H(15) H(17) 2.32(4) ? . . H(16) F(1) 3.11(3) ? . . H(16) F(3) 2.51(3) ? . . H(16) F(7) 2.77(3) ? . 2_566 H(16) F(8) 3.16(3) ? . 2_566 H(16) F(10) 3.58(3) ? . . H(16) F(10) 3.37(3) ? . 2_566 H(16) F(12) 2.37(3) ? . . H(16) F(15) 2.47(3) ? . . H(16) N(3) 3.23(3) ? . . H(16) C(4) 3.26(3) ? . . H(16) C(16) 2.02(3) ? . . H(16) C(20) 2.03(3) ? . . H(16) C(27) 2.67(3) ? . . H(16) C(30) 3.53(3) ? . 2_566 H(16) C(31) 2.65(3) ? . . H(16) H(2) 3.57(4) ? . 2_566 H(16) H(11) 3.23(6) ? . 2_565 H(17) F(1) 3.04(3) ? . 1_545 H(17) F(2) 2.91(3) ? . 2_565 H(17) F(3) 3.55(3) ? . 1_545 H(17) F(3) 3.17(3) ? . 2_565 H(17) F(13) 3.31(3) ? . 1_545 H(17) F(14) 3.25(3) ? . 2_565 H(17) F(15) 3.10(3) ? . 1_545 H(17) N(1) 2.62(3) ? . . H(17) N(2) 3.29(3) ? . . H(17) C(4) 3.30(3) ? . . H(17) C(7) 2.09(3) ? . . H(17) C(9) 3.55(3) ? . . H(17) C(12) 2.03(3) ? . . H(17) C(21) 2.52(3) ? . . H(17) H(7) 3.50(4) ? . . H(17) H(8) 2.39(4) ? . . H(17) H(15) 2.32(4) ? . . H(17) H(18) 2.27(5) ? . . H(18) F(1) 3.24(4) ? . 1_545 H(18) F(2) 2.87(5) ? . 1_545 H(18) F(2) 3.41(4) ? . 2_565 H(18) F(3) 2.48(4) ? . 2_565 H(18) F(7) 3.23(4) ? . 1_554 H(18) F(13) 2.89(4) ? . 1_545 H(18) F(14) 2.69(4) ? . 1_545 H(18) F(15) 3.54(4) ? . 2_565 H(18) N(1) 1.98(4) ? . . H(18) C(7) 2.69(4) ? . . H(18) C(13) 2.78(4) ? . . H(18) C(27) 3.43(4) ? . 1_545 H(18) C(28) 3.08(4) ? . . H(18) C(29) 3.43(4) ? . 2_655 H(18) H(4) 3.01(7) ? . 2_655 H(18) H(5) 3.08(6) ? . 2_655 H(18) H(7) 1.57(5) ? . . H(18) H(8) 1.58(6) ? . . H(18) H(9) 3.11(6) ? . . H(18) H(17) 2.27(5) ? . . #============================================================================== # 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 #==============================================================================