#------------------------------------------------------------------------------ #$Date: 2026-09-11 22:15:05 +0100 (Fri, 11 Sep 2026) $ #$Revision: 306877 $ #$URL: svn://www.crystallography.net/cod/cif/2/02/35/2023564.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/. The original data for this entry # were provided by IUCr Journals, http://journals.iucr.org/. # # The file may be used within the scientific community so long as # proper attribution is given to the journal article from which the # data were obtained. # data_2023564 loop_ _publ_author_name 'Dyakonenko, Viktoriya V.' 'Shaposhnyk, Anna M.' 'Iliashenko, Rodion Yu.' 'Doroshenko, Andrey O.' 'Kyrychenko, Alexander V.' _publ_section_title ; Crystal structure and Hirshfeld surface analysis of 1,2-bis[5-(4-fluorophenyl)-1,3-oxazol-2-yl]benzene ; _journal_coeditor_code EX2105 _journal_issue 10 _journal_name_full 'Acta Crystallographica Section E Crystallographic Communications' _journal_paper_doi 10.1107/S2056989026009394 _journal_volume 82 _journal_year 2026 _chemical_formula_iupac 'C24 H14 F2 N2 O2' _chemical_formula_moiety 'C24 H14 F2 N2 O2' _chemical_formula_sum 'C24 H14 F2 N2 O2' _chemical_formula_weight 400.37 _chemical_name_systematic ; 1,2-Bis[5-(4-fluorophenyl)-1,3-oxazol-2-yl]benzene ; _space_group_crystal_system monoclinic _space_group_IT_number 14 _space_group_name_Hall '-P 2ybc' _space_group_name_H-M_alt 'P 1 21/c 1' _atom_sites_solution_hydrogens geom _audit_creation_method ; Olex2 1.5 (compiled 2026.08.02 svn.rf6abe8ff for OlexSys, GUI svn.r7646) ; _cell_angle_alpha 90 _cell_angle_beta 104.423(13) _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 13.767(8) _cell_length_b 16.914(11) _cell_length_c 8.447(5) _cell_measurement_reflns_used 633 _cell_measurement_temperature 296.15 _cell_measurement_theta_max 22.80 _cell_measurement_theta_min 2.41 _cell_volume 1905(2) _computing_cell_refinement ; SAINT (Bruker, 2008) ; _computing_data_collection ; APEX2 (Bruker, 2008) ; _computing_data_reduction ; SAINT (Bruker, 2008) ; _computing_molecular_graphics ; Olex2 1.5 (Dolomanov et al., 2009) ; _computing_publication_material ; Olex2 1.5 (Dolomanov et al., 2009) ; _computing_structure_refinement ; SHELXL2019/3 (Sheldrick, 2015b) ; _computing_structure_solution ; SHELXT2018/2 (Sheldrick, 2015a) ; _diffrn_ambient_temperature 296.15 _diffrn_measured_fraction_theta_full 0.999 _diffrn_measured_fraction_theta_max 0.998 _diffrn_measurement_device_type 'Bruker APEXII CCD' _diffrn_measurement_method '\f and \w scans' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.1095 _diffrn_reflns_av_unetI/netI 0.1640 _diffrn_reflns_limit_h_max 16 _diffrn_reflns_limit_h_min -16 _diffrn_reflns_limit_k_max 20 _diffrn_reflns_limit_k_min -20 _diffrn_reflns_limit_l_max 10 _diffrn_reflns_limit_l_min -8 _diffrn_reflns_number 10872 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_theta_max 25.998 _diffrn_reflns_theta_min 1.527 _exptl_absorpt_coefficient_mu 0.103 _exptl_absorpt_correction_T_max 0.7460 _exptl_absorpt_correction_T_min 0.6170 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; (SADABS; Krause et al., 2015) ; _exptl_crystal_colour colourless _exptl_crystal_density_diffrn 1.396 _exptl_crystal_description block _exptl_crystal_F_000 824 _exptl_crystal_size_max 0.3 _exptl_crystal_size_mid 0.2 _exptl_crystal_size_min 0.1 _refine_diff_density_max 0.196 _refine_diff_density_min -0.191 _refine_ls_extinction_coef 0.0043(8) _refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^ _refine_ls_extinction_method ; SHELXL2019/3 (Sheldrick, 2015b) ; _refine_ls_goodness_of_fit_ref 0.909 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 272 _refine_ls_number_reflns 3740 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 0.909 _refine_ls_R_factor_all 0.2180 _refine_ls_R_factor_gt 0.0759 _refine_ls_shift/su_max 0.000 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0450P)^2^] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1177 _refine_ls_wR_factor_ref 0.1505 _reflns_number_gt 1446 _reflns_number_total 3740 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file ex2105.cif _cod_data_source_block I _cod_original_cell_volume 1904.9(19) _cod_database_code 2023564 _shelx_space_group_comment ; The symmetry employed for this shelxl refinement is uniquely defined by the following loop, which should always be used as a source of symmetry information in preference to the above space-group names. They are only intended as comments. ; _shelx_estimated_absorpt_t_min 0.970 _shelx_estimated_absorpt_t_max 0.990 _shelx_hkl_file ; 0 0 1 -6.80 2.30 0 0 1 -5.90 2.20 0 0 -1 -7.00 2.50 0 0 1 -6.90 1.30 0 0 -2 6066.39 167.88 0 0 2 6287.47 168.28 0 0 2 6196.38 162.58 0 0 3 7.50 2.50 0 0 3 4.70 7.00 0 0 3 6.40 5.70 0 0 4 129.19 13.00 0 0 4 152.48 15.80 0 0 5 1.00 4.30 0 0 5 4.80 9.20 0 0 6 2.00 9.50 0 0 6 -6.00 11.00 0 0 7 -3.40 11.70 0 0 7 6.80 12.20 0 0 8 8.90 13.40 0 0 8 -8.60 9.90 0 0 9 14.00 11.70 0 1 0 1.00 0.50 0 -1 0 1.40 0.90 0 1 1 344.57 12.20 0 1 -1 332.77 11.70 0 1 1 343.67 11.00 0 1 -1 347.47 12.20 0 -1 1 320.07 12.00 0 -1 -1 341.77 12.20 0 -1 1 337.77 11.80 0 -1 -1 352.06 11.00 0 1 -2 328.97 14.70 0 1 2 353.86 14.10 0 1 -2 339.57 15.60 0 1 2 324.17 15.90 0 -1 -2 356.76 16.40 0 -1 -2 325.47 13.90 0 -1 2 348.47 15.40 0 -1 2 342.27 15.70 0 1 3 521.35 20.20 0 1 -3 520.25 21.30 0 1 3 528.75 19.90 0 1 3 509.85 22.10 0 -1 3 530.75 21.00 0 -1 3 522.55 22.00 0 1 4 118.69 14.20 0 1 4 83.29 11.30 0 1 4 93.59 11.20 0 -1 4 88.09 12.60 0 -1 4 70.19 12.10 0 1 5 50.29 11.10 0 1 5 30.40 10.80 0 -1 5 37.30 11.90 0 -1 5 29.80 10.30 0 1 6 11.30 10.90 0 1 6 2.00 10.70 0 -1 6 43.20 13.70 0 -1 6 2.10 10.10 0 1 7 -6.40 11.30 0 1 7 2.20 12.30 0 -1 7 20.10 5.90 0 -1 7 -13.10 12.20 0 1 8 -13.30 12.00 0 1 8 -2.50 10.60 0 -1 8 12.90 8.80 0 -1 8 14.00 12.10 0 -1 9 34.50 13.60 0 -1 9 3.50 14.00 0 2 0 69.19 5.00 0 -2 0 71.29 5.00 0 2 -1 92.19 7.30 0 2 -1 86.99 6.40 0 2 1 78.29 5.80 0 -2 -1 86.59 5.90 0 -2 1 92.29 6.10 0 2 2 765.52 24.40 0 2 -2 742.03 26.60 0 2 -2 744.23 25.80 0 -2 -2 701.93 26.30 0 -2 2 744.63 26.30 0 -2 -2 739.93 23.90 0 -2 2 769.52 26.70 0 2 -3 44.30 9.10 0 2 3 62.99 9.00 0 2 3 51.69 9.60 0 -2 3 55.39 9.20 0 -2 3 72.69 10.70 0 -2 -3 53.69 7.60 0 2 4 498.35 24.10 0 2 4 506.35 21.60 0 2 -4 505.45 23.90 0 -2 4 505.65 24.10 0 2 5 220.88 20.80 0 2 5 177.78 15.10 0 -2 5 210.18 20.80 0 -2 5 174.78 18.30 0 2 6 5.40 11.10 0 2 6 6.50 10.90 0 -2 6 15.00 12.40 0 -2 6 5.80 11.80 0 2 7 3.70 11.30 0 2 7 1.00 12.10 0 -2 7 0.60 11.70 0 -2 7 -10.20 11.80 0 2 8 6.30 12.80 0 -2 8 27.50 14.10 0 -2 8 29.30 14.40 0 -2 9 13.80 12.70 0 -2 9 37.90 6.60 0 3 0 -3.90 3.90 0 -3 0 -1.00 3.70 0 3 -1 9630.74 261.97 0 -3 -1 9999.00 253.67 0 -3 1 9931.71 255.67 0 -3 1 9514.05 261.97 0 3 -2 1151.28 38.70 0 3 2 1184.48 35.70 0 -3 2 1155.78 37.80 0 -3 -2 1219.38 35.50 0 -3 2 1198.18 38.80 0 3 -3 451.35 20.70 0 3 3 415.36 17.90 0 -3 3 429.46 20.00 0 -3 -3 423.36 17.20 0 3 4 492.85 22.00 0 3 -4 517.35 24.60 0 -3 4 522.35 24.50 0 -3 -4 513.25 20.90 0 3 -5 174.28 18.90 0 3 5 148.49 15.40 0 -3 5 150.28 17.60 0 3 6 4.30 11.30 0 -3 6 7.40 12.20 0 -3 6 1.50 11.50 0 3 7 6.70 12.30 0 -3 7 8.70 13.30 0 -3 7 11.60 12.60 0 3 8 -1.80 12.30 0 -3 8 15.10 13.80 0 -3 8 22.10 13.50 0 -3 9 -1.70 13.40 0 -3 9 43.80 15.30 0 4 0 2654.33 75.29 0 -4 0 2719.63 75.19 0 -4 1 2398.06 69.59 0 -4 -1 2453.55 67.89 0 -4 1 2405.86 70.29 0 4 2 738.83 25.60 0 4 -2 745.73 28.90 0 -4 2 743.13 27.30 0 -4 2 763.72 28.80 0 -4 -2 757.52 25.70 0 4 -3 431.66 21.70 0 4 3 431.86 18.60 0 -4 3 461.85 21.80 0 -4 -3 463.65 18.50 0 4 4 180.88 14.30 0 4 -4 196.98 16.20 0 -4 4 189.98 16.40 0 -4 -4 198.48 13.40 0 4 5 7.20 9.80 0 4 -5 7.10 10.60 0 -4 5 17.60 12.00 0 4 6 11.60 11.80 0 -4 6 14.90 12.90 0 4 7 0.10 12.20 0 -4 7 3.10 12.60 0 -4 7 12.40 13.20 0 4 8 1.40 12.90 0 -4 8 24.40 14.90 0 -4 8 16.60 13.40 0 -4 9 34.80 15.90 0 -4 9 25.80 14.00 0 5 0 -8.70 6.60 0 -5 0 -10.20 6.80 0 5 1 945.51 31.70 0 5 -1 907.41 33.80 0 -5 -1 952.90 31.90 0 -5 1 934.11 33.00 0 -5 1 998.00 33.00 0 5 -2 0.30 6.30 0 5 2 2.30 6.70 0 -5 2 -3.80 6.70 0 -5 -2 -1.30 6.50 0 5 -3 53.89 12.20 0 5 3 75.09 10.20 0 -5 -3 55.19 9.30 0 -5 3 57.89 11.30 0 5 -4 -15.90 8.30 0 5 4 5.40 8.50 0 -5 4 7.60 10.30 0 -5 -4 14.60 7.40 0 5 -5 -12.30 10.00 0 5 5 1.90 9.70 0 -5 5 13.70 11.90 0 5 -6 -12.00 11.90 0 5 6 -2.20 11.30 0 -5 6 -3.80 12.90 0 5 7 15.30 12.70 0 -5 7 7.00 12.30 0 -5 7 9.70 12.90 0 -5 8 38.60 16.00 0 -5 8 24.30 13.70 0 -5 9 -8.90 12.70 0 -5 9 20.40 14.40 0 6 0 99.19 12.10 0 -6 0 112.69 12.40 0 6 -1 135.19 15.10 0 6 1 114.59 12.20 0 -6 1 134.89 14.00 0 -6 -1 124.89 12.50 0 6 -2 7.70 8.10 0 6 2 6.30 4.50 0 -6 -2 7.10 7.20 0 -6 2 25.70 8.70 0 6 -3 131.29 16.60 0 6 3 106.19 12.50 0 -6 -3 137.49 13.40 0 -6 3 135.99 15.10 0 6 -4 23.70 10.50 0 6 4 8.90 8.70 0 -6 4 11.70 10.60 0 -6 -4 8.80 8.00 0 6 5 71.09 13.30 0 6 -5 80.19 16.70 0 -6 5 96.59 16.80 0 6 -6 7.50 13.40 0 6 6 2.80 11.70 0 -6 6 2.80 13.60 0 6 7 9.10 11.70 0 6 -7 -2.10 12.60 0 -6 7 -0.20 12.40 0 -6 8 7.00 13.40 0 -6 8 5.20 12.50 0 -6 9 23.60 14.50 0 -6 9 33.60 16.30 0 -6 10 34.90 16.90 0 7 0 -9.90 6.80 0 7 1 -0.20 7.50 0 7 -1 -8.50 7.10 0 -7 -1 8.60 7.60 0 -7 1 10.00 8.60 0 7 -2 234.58 18.50 0 -7 2 215.48 16.10 0 -7 -2 221.28 16.20 0 7 3 56.89 10.70 0 7 -3 56.99 12.70 0 -7 -3 73.69 11.80 0 -7 3 55.79 12.30 0 7 4 -12.30 8.30 0 7 -4 15.70 12.10 0 -7 4 -9.00 10.10 0 7 -5 1.70 10.50 0 7 5 0.60 10.10 0 -7 5 -6.30 11.70 0 7 6 -2.30 10.80 0 7 -6 -6.00 11.60 0 -7 6 9.10 13.90 0 7 7 -3.70 10.50 0 7 -7 -11.80 13.40 0 -7 7 8.30 12.90 0 -7 8 14.20 12.80 0 -7 8 4.00 13.00 0 -7 9 21.20 14.50 0 -7 9 47.50 17.60 0 -7 10 40.30 17.20 0 8 0 182.98 15.70 0 8 -1 4.50 9.00 0 8 1 -1.50 8.10 0 -8 1 4.50 9.10 0 8 -2 83.79 15.60 0 8 2 72.19 12.20 0 -8 2 101.29 14.80 0 8 3 121.89 14.30 0 8 -3 142.19 18.50 0 -8 3 132.99 16.90 0 8 4 -8.80 9.00 0 8 -4 4.40 11.00 0 -8 4 -4.70 11.50 0 8 5 6.40 10.90 0 8 -5 1.30 13.50 0 -8 5 -3.60 13.50 0 8 6 27.80 11.70 0 8 -6 29.60 16.20 0 -8 6 4.60 13.50 0 8 7 11.10 11.30 0 8 -7 2.30 14.40 0 -8 7 42.60 15.90 0 -8 8 10.40 13.80 0 -8 8 23.50 13.70 0 -8 9 11.20 12.50 0 -8 10 30.90 15.20 0 9 0 -4.80 8.60 0 -9 0 6.90 9.80 0 9 1 592.14 28.50 0 9 -1 708.43 32.00 0 -9 1 636.74 30.20 0 9 -2 168.78 20.30 0 9 2 121.89 15.40 0 -9 2 189.28 19.70 0 9 -3 50.19 13.60 0 9 3 84.89 13.20 0 -9 3 80.89 15.70 0 9 -4 48.40 16.60 0 9 4 59.59 12.80 0 -9 4 49.40 14.80 0 9 5 0.20 10.50 0 9 -5 -2.70 14.00 0 -9 5 15.00 15.00 0 9 6 14.30 11.00 0 9 -6 -4.50 13.70 0 -9 6 17.20 14.40 0 9 -7 28.50 16.00 0 -9 7 21.10 14.90 0 9 -8 16.10 16.80 0 -9 8 2.30 13.40 0 -9 9 19.90 14.00 0 -9 10 20.40 14.00 0 10 0 437.56 24.90 0 -10 0 393.36 24.90 0 10 -1 12.70 11.30 0 10 1 25.80 11.30 0 -10 1 17.40 12.20 0 10 -2 128.99 18.80 0 10 2 96.89 15.20 0 -10 2 112.29 17.30 0 10 -3 25.30 13.00 0 10 3 15.30 2.80 0 -10 3 17.40 12.90 0 10 -4 -0.40 12.20 0 10 4 28.10 11.60 0 -10 4 10.80 13.30 0 10 -5 -4.90 11.70 0 10 5 6.10 10.80 0 -10 5 -3.80 14.10 0 10 6 10.30 10.00 0 10 -6 -4.60 13.70 0 -10 6 1.50 13.90 0 10 -7 1.10 15.10 0 -10 7 -21.30 11.60 0 10 -8 -24.80 13.50 0 -10 8 11.80 14.40 0 -10 9 20.40 13.60 0 -10 10 60.29 16.80 0 11 0 4.10 11.10 0 -11 0 -16.10 10.30 0 11 -1 -2.30 11.30 0 11 1 0.00 10.10 0 -11 1 -13.50 11.00 0 11 -2 9.10 11.60 0 11 2 -7.00 9.90 0 -11 2 17.60 13.00 0 11 3 27.00 9.20 0 11 -3 14.70 13.10 0 -11 3 33.40 14.80 0 11 4 18.60 12.00 0 11 -4 -3.90 13.20 0 -11 4 9.00 14.40 0 11 5 14.10 10.60 0 11 -5 -9.90 12.20 0 -11 5 8.10 14.00 0 11 6 19.40 10.80 0 11 -6 3.90 13.60 0 -11 6 5.80 14.40 0 11 -7 -0.30 15.40 0 -11 7 -4.70 13.60 0 11 -8 2.90 15.00 0 -11 8 15.60 15.50 0 -11 9 21.90 13.60 0 -11 10 53.79 15.60 0 12 0 22.20 13.20 0 -12 0 35.80 14.70 0 12 1 -4.90 10.80 0 12 -1 0.70 12.50 0 -12 1 8.40 12.90 0 12 -2 325.17 27.20 0 12 2 254.07 21.10 0 -12 2 259.77 26.70 0 12 3 175.88 20.70 0 12 -3 173.98 24.40 0 -12 3 177.88 23.70 0 12 4 51.49 13.80 0 12 -4 25.70 14.60 0 -12 4 68.09 18.30 0 12 5 29.30 11.70 0 12 -5 14.60 13.70 0 -12 5 23.20 15.70 0 12 -6 -12.70 13.40 0 12 6 16.80 10.50 0 -12 6 -15.60 13.20 0 12 -7 0.20 13.80 0 -12 7 0.30 14.50 0 12 -8 -6.10 16.30 0 -12 8 -3.00 14.40 0 -12 9 37.70 14.80 0 13 0 -14.00 10.20 0 -13 0 13.40 13.20 0 13 1 -3.10 11.90 0 13 -1 -3.50 13.10 0 -13 1 13.10 15.00 0 13 -2 -14.50 12.30 0 13 2 5.90 12.50 0 -13 2 23.00 15.50 0 13 3 12.90 12.40 0 13 -3 1.70 13.90 0 -13 3 9.60 15.50 0 13 4 -3.80 10.40 0 13 -4 0.20 13.10 0 -13 4 12.40 15.10 0 13 5 2.20 9.90 0 13 -5 -10.10 12.00 0 -13 5 9.00 15.00 0 13 -6 27.50 17.50 0 -13 6 -0.90 15.30 0 13 -7 9.40 17.50 0 -13 7 -7.00 14.80 0 13 -8 16.10 19.30 0 -13 8 -10.20 14.80 0 13 -9 9.00 19.30 0 14 0 0.90 12.70 0 -14 0 -4.90 14.70 0 14 -1 34.00 16.60 0 14 1 47.20 15.60 0 -14 -1 51.19 16.70 0 -14 1 49.10 18.30 0 14 -2 -24.40 11.40 0 14 2 -3.10 11.10 0 -14 2 1.50 15.60 0 14 -3 59.59 18.20 0 14 3 77.09 16.50 0 -14 3 83.89 20.00 0 14 4 49.80 11.50 0 14 -4 9.00 14.20 0 -14 4 23.30 16.70 0 14 -5 -2.50 13.50 0 14 5 11.70 11.00 0 -14 5 -13.20 13.80 0 14 -6 -22.40 10.90 0 -14 6 -7.80 15.10 0 14 -7 -7.70 15.30 0 -14 7 -21.40 14.10 0 14 -8 -12.40 16.90 0 -14 8 19.60 18.00 0 14 -9 4.60 19.40 0 15 0 -4.80 12.70 0 -15 0 -2.40 15.40 0 15 -1 -15.40 13.10 0 15 1 -11.20 10.80 0 -15 -1 8.00 14.60 0 -15 1 8.50 15.30 0 15 2 53.89 15.60 0 15 -2 46.30 17.00 0 -15 2 56.09 18.80 0 15 -3 16.80 15.20 0 15 3 2.50 11.00 0 -15 3 -22.00 13.60 0 15 -4 -6.40 13.50 0 -15 4 -22.30 13.40 0 15 -5 11.40 15.80 0 15 5 22.70 11.80 0 -15 5 7.50 16.30 0 15 -6 6.50 18.00 0 -15 6 -8.10 15.90 0 15 -7 -6.80 17.10 0 -15 7 -2.00 17.50 0 15 -8 -6.10 17.20 0 -15 8 -10.20 16.00 0 16 0 -4.00 12.60 0 -16 0 5.10 15.80 0 16 1 12.30 13.10 0 16 -1 8.50 14.00 0 -16 1 9.80 16.00 0 -16 -1 11.70 15.90 0 16 -2 31.70 16.80 0 16 2 53.29 15.60 0 -16 -2 62.79 19.80 0 -16 2 39.00 18.20 0 16 3 4.90 10.80 0 16 -3 -13.90 11.80 0 -16 3 -12.50 14.70 0 16 -4 17.80 16.30 0 -16 4 -2.90 16.10 0 16 -5 0.30 13.70 0 -16 5 3.50 16.20 0 16 -6 3.20 17.70 0 -16 6 -19.70 16.10 0 16 -7 22.30 20.80 0 -16 7 2.70 18.40 0 16 -8 35.60 22.80 0 17 0 21.60 15.30 0 -17 0 -23.80 14.60 0 17 1 11.60 13.60 0 17 -1 32.50 16.80 0 -17 -1 41.00 18.30 0 -17 1 40.30 19.10 0 17 -2 2.30 13.80 0 17 2 2.70 12.20 0 -17 -2 -2.00 15.20 0 -17 2 6.60 17.00 0 17 -3 9.00 14.50 0 17 3 37.30 14.50 0 -17 3 16.20 17.80 0 17 -4 13.00 14.90 0 17 4 30.20 9.10 0 -17 4 -19.30 15.60 0 17 -5 11.60 16.60 0 -17 5 -5.40 16.30 0 17 -6 -6.60 15.80 0 -17 6 -15.90 17.50 0 17 -7 -1.60 20.00 0 -17 7 -2.60 18.30 0 17 -8 9.00 19.20 0 18 0 30.50 16.20 0 -18 0 35.60 20.10 0 18 -1 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20.90 -5 -8 5 152.78 16.30 5 8 -4 16.30 13.40 -5 8 4 28.20 16.10 5 -8 -4 33.60 13.10 -5 -8 4 15.50 9.80 5 8 -3 32.70 12.60 -5 8 3 62.19 16.70 5 -8 -3 44.40 12.50 -5 -8 3 37.10 10.50 -5 8 2 43.50 15.20 5 8 -2 39.10 11.60 5 -8 -2 54.49 13.30 5 8 -1 54.39 12.10 -5 8 1 92.69 16.40 5 -8 -1 96.49 15.70 5 8 0 160.98 15.80 -5 8 0 144.89 19.50 5 -8 0 203.88 21.80 5 8 1 -0.30 6.60 -5 8 -1 -1.30 11.10 5 -8 1 20.60 12.20 -5 -8 -1 15.00 7.40 -5 8 -2 168.08 21.60 5 -8 2 171.38 22.60 -5 -8 -2 180.98 11.80 -5 8 -3 42.00 14.80 5 -8 3 35.90 17.70 -5 8 -4 65.89 17.40 5 -8 4 62.09 20.60 -5 8 -5 35.60 14.50 5 -8 5 42.60 19.00 -5 8 -6 13.70 13.50 5 -8 6 8.70 16.40 -5 8 -7 -6.00 10.90 5 -8 7 16.40 17.20 -5 8 -8 -13.70 11.60 5 -8 8 13.30 19.50 5 -8 9 33.90 20.80 -5 -9 10 13.30 19.00 -5 9 9 -23.60 15.00 -5 -9 9 26.80 18.40 -5 9 8 -0.30 15.70 -5 -9 8 -3.90 15.20 -5 9 7 14.60 16.80 -5 -9 7 8.30 15.90 -5 9 6 51.69 18.20 -5 -9 6 34.40 17.60 5 -9 -6 57.79 12.90 -5 -9 6 36.90 12.70 5 9 -5 34.20 17.30 -5 9 5 22.00 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43.30 7.00 -5 -12 8 39.30 18.20 -5 12 7 20.60 15.50 5 -12 -7 16.00 13.70 -5 -12 7 23.90 16.40 5 12 -6 12.50 14.30 -5 12 6 11.50 15.30 -5 -12 6 -7.70 11.30 5 -12 -6 5.30 13.00 -5 12 5 33.00 17.50 5 12 -5 30.00 16.70 -5 -12 5 32.10 13.50 5 -12 -5 32.30 16.20 -5 12 4 18.60 16.50 5 12 -4 2.20 13.50 -5 -12 4 41.00 14.50 5 -12 -4 41.10 16.90 5 12 -3 55.89 17.40 -5 12 3 60.99 19.90 -5 -12 3 95.69 18.00 5 -12 -3 60.49 17.70 5 12 -2 -4.70 12.70 -5 12 2 -0.90 15.30 5 -12 -2 -27.40 12.60 -5 12 1 -4.00 15.20 5 12 -1 -5.30 11.70 5 -12 -1 5.00 15.10 5 12 0 18.70 11.90 -5 12 0 -10.30 14.20 5 -12 0 10.10 15.50 -5 12 -1 8.60 16.40 5 12 1 9.10 10.40 5 -12 1 6.70 16.20 -5 12 -2 9.00 14.50 5 12 2 20.40 9.60 5 -12 2 44.00 19.20 5 12 3 16.20 7.60 -5 12 -3 3.60 13.10 5 -12 3 2.30 16.60 -5 12 -4 13.00 15.10 5 -12 4 24.50 18.80 -5 12 -5 21.50 15.60 5 -12 5 13.30 18.40 -5 12 -6 11.40 14.70 5 -12 6 3.30 17.90 -5 12 -7 20.00 16.70 5 -12 7 10.20 18.20 -5 12 -8 13.30 16.90 5 -12 8 -14.70 16.40 -5 -13 9 38.70 20.10 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17.50 -5 -15 8 28.00 16.80 -5 15 7 13.40 14.90 5 15 -7 -8.80 17.50 5 -15 -7 11.60 15.80 5 15 -6 2.40 16.00 -5 15 6 10.20 14.50 -5 -15 6 3.60 14.10 5 -15 -6 4.90 15.50 -5 15 5 0.20 13.90 5 15 -5 -26.00 11.90 5 -15 -5 -7.40 15.60 -5 -15 5 -15.60 11.90 -5 15 4 53.79 18.40 5 15 -4 25.00 17.60 5 -15 -4 42.70 19.80 -5 -15 4 33.50 15.30 5 15 -3 -10.50 13.10 -5 15 3 6.50 14.60 -5 -15 3 4.30 12.80 5 -15 -3 -1.60 14.50 -5 15 2 6.40 15.60 5 15 -2 7.60 12.90 -5 -15 2 6.00 13.00 5 -15 -2 -2.00 14.50 -5 15 1 159.58 26.60 5 15 -1 82.29 18.00 5 -15 -1 157.58 26.40 -5 15 0 37.40 18.00 5 15 0 11.40 12.30 5 -15 0 26.40 17.60 5 15 1 51.49 13.60 -5 15 -1 113.19 23.50 5 -15 1 52.29 20.40 -5 15 -2 -2.30 14.20 5 15 2 14.80 10.60 5 -15 2 2.70 16.90 -5 15 -3 17.60 16.70 5 -15 3 22.10 20.40 -5 15 -4 18.30 16.60 5 -15 4 31.00 21.30 -5 15 -5 9.60 16.80 5 -15 5 -24.60 18.20 -5 15 -6 26.00 17.60 5 -15 6 -13.10 17.40 -5 15 -7 32.20 19.50 5 -15 7 -15.40 17.90 -5 -16 8 52.29 20.40 5 16 -7 19.40 20.20 -5 16 7 10.60 15.10 5 -16 -7 6.80 17.00 -5 16 6 40.80 16.60 5 16 -6 -5.50 15.60 -5 -16 6 2.60 15.10 5 -16 -6 -5.30 15.90 5 16 -5 11.00 16.10 -5 16 5 44.90 17.40 -5 -16 5 5.10 14.10 5 -16 -5 16.90 18.00 5 16 -4 64.89 20.50 -5 16 4 19.20 15.40 5 -16 -4 28.40 18.20 -5 -16 4 18.50 14.40 5 16 -3 2.70 14.60 -5 16 3 -6.10 13.40 -5 -16 3 -8.30 12.60 5 -16 -3 -4.10 15.80 -5 16 2 125.79 24.60 5 16 -2 82.29 20.50 5 -16 -2 127.49 25.30 -5 -16 2 122.49 21.90 -5 16 1 3.60 14.40 5 16 -1 9.40 13.10 5 -16 -1 15.90 17.50 5 16 0 74.19 17.10 -5 16 0 131.99 25.20 5 -16 0 157.08 27.40 -5 16 -1 3.20 15.00 5 -16 1 -14.10 16.40 -5 16 -2 0.40 14.80 5 16 2 22.90 11.90 5 -16 2 2.60 18.30 -5 16 -3 -11.60 14.10 5 -16 3 -8.80 18.20 -5 16 -4 44.00 19.40 5 -16 4 -7.70 20.00 -5 16 -5 12.40 18.40 5 -16 5 -21.00 19.40 -5 16 -6 16.50 18.00 5 -16 6 8.60 21.10 -5 16 -7 20.90 19.60 5 -16 7 -1.50 19.90 -5 -17 8 65.89 20.30 5 17 -7 -8.10 19.50 -5 17 7 39.90 17.30 5 -17 -7 9.80 18.70 5 17 -6 0.00 17.60 -5 17 6 -10.00 13.10 5 -17 -6 -2.10 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74.89 19.60 -6 20 5 39.90 17.50 6 20 -5 -6.20 19.80 -6 -20 5 -30.10 15.50 6 -20 -5 3.20 21.10 -6 20 4 40.70 18.60 6 20 -4 19.30 19.70 6 -20 -4 21.70 23.30 -6 -20 4 7.40 16.90 -6 20 3 17.00 17.30 6 20 -3 -15.80 13.90 -6 -20 3 14.40 17.40 6 -20 -3 -5.30 20.10 -6 20 2 11.90 16.80 6 20 -2 1.60 15.70 6 -20 -2 17.10 22.30 -6 -20 2 12.80 16.50 -6 20 1 7.00 16.30 6 20 -1 -6.90 14.30 -6 -20 1 2.70 15.50 6 -20 -1 -22.40 19.60 -6 20 0 23.00 18.70 6 -20 0 -22.40 19.20 -6 20 -1 19.10 18.50 6 -20 1 -5.10 19.40 -6 20 -2 -8.60 16.80 6 -20 2 -39.60 19.10 -6 20 -3 -8.30 15.00 6 -20 3 6.60 23.60 -6 20 -4 40.60 19.90 6 -20 4 -20.60 23.70 6 21 -5 14.70 19.40 6 21 -4 -1.30 19.10 -6 21 4 28.80 17.20 6 -21 -4 -10.20 21.60 -6 -21 4 13.30 18.10 6 21 -3 -7.00 16.10 -6 21 3 39.70 18.10 6 -21 -3 -2.90 22.20 -6 -21 3 15.70 17.90 6 21 -2 18.30 17.60 -6 21 2 20.20 17.00 6 -21 -2 -7.10 21.50 -6 -21 2 -1.70 16.30 -6 21 1 43.30 19.90 6 21 -1 -1.00 15.80 -6 -21 1 4.10 15.90 6 -21 -1 -1.40 23.20 -6 21 0 36.60 20.20 6 -21 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9.90 25.80 -11 19 0 28.80 20.20 11 -19 0 18.50 26.70 -12 0 10 -34.70 23.50 -12 0 9 -15.40 22.60 -12 0 8 -23.30 19.70 -12 0 7 -25.10 17.90 -12 0 6 6.30 20.00 -12 0 5 4.00 18.60 -12 0 4 67.09 22.20 12 0 -4 81.39 12.20 12 0 -3 16.90 10.80 -12 0 3 -3.60 16.50 12 0 -2 15.30 6.50 -12 0 2 -1.00 16.10 -12 0 1 6.40 15.30 12 0 -1 12.90 14.50 -12 0 0 135.19 20.70 12 0 0 102.79 20.60 12 0 1 -14.80 12.80 -12 0 -1 -17.40 10.50 -12 0 -2 29.20 11.10 12 0 2 6.50 15.20 12 0 3 21.90 17.40 12 0 4 26.50 17.70 12 0 5 22.90 19.50 12 0 6 35.20 21.50 12 0 7 56.59 23.50 -12 1 10 -4.90 25.90 -12 -1 10 -10.20 25.00 -12 1 9 -25.70 22.80 -12 -1 9 -8.60 23.80 -12 1 8 -13.60 21.30 -12 -1 8 0.00 20.60 -12 1 7 -15.10 18.40 -12 -1 7 5.40 18.90 -12 1 6 -6.30 19.00 -12 -1 6 -21.80 17.10 -12 1 5 8.80 19.80 -12 -1 5 -2.50 18.00 -12 1 4 8.40 18.10 12 1 -4 49.00 9.90 -12 -1 4 18.10 18.30 12 -1 -4 51.59 11.10 12 1 -3 53.89 12.70 -12 1 3 40.30 19.20 -12 -1 3 33.50 18.70 12 -1 -3 43.30 13.50 12 1 -2 32.90 4.10 -12 1 2 4.50 17.00 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-3 1 12.30 14.50 12 3 0 193.78 26.10 -12 3 0 141.39 22.20 -12 -3 0 123.69 19.20 12 -3 0 121.89 23.00 -12 3 -1 81.79 17.50 12 3 1 66.99 19.30 12 -3 1 81.79 21.20 -12 -3 -1 107.29 16.00 12 3 2 11.10 15.30 -12 3 -2 18.20 11.90 12 -3 2 18.80 17.00 12 3 3 8.00 16.80 12 -3 3 -21.30 15.20 12 3 4 16.10 17.90 12 -3 4 22.00 19.20 12 3 5 24.40 19.30 12 -3 5 35.90 21.50 12 3 6 8.50 19.20 12 -3 6 47.70 23.10 12 3 7 6.90 16.50 12 -3 7 19.60 18.70 -12 4 10 1.30 26.20 -12 -4 10 -1.10 25.80 -12 4 9 8.40 25.30 -12 -4 9 29.10 25.70 -12 4 8 -21.20 21.00 -12 -4 8 -9.50 18.50 -12 4 7 -33.80 17.90 -12 -4 7 -1.50 19.10 -12 4 6 8.80 21.40 -12 -4 6 28.30 19.90 -12 4 5 29.80 21.80 -12 -4 5 40.90 20.20 -12 4 4 121.69 26.50 12 -4 -4 98.79 16.20 -12 -4 4 120.89 23.90 -12 4 3 348.67 36.90 12 -4 -3 276.17 23.80 -12 -4 3 317.27 31.40 -12 4 2 38.50 19.10 12 4 -2 36.80 4.40 -12 -4 2 32.80 16.50 12 -4 -2 42.70 17.20 12 4 -1 11.60 12.70 -12 4 1 11.90 15.80 -12 -4 1 8.40 13.90 12 -4 -1 6.60 15.10 12 4 0 21.30 14.40 -12 4 0 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11.90 23.10 -12 11 8 14.20 24.50 -12 -11 8 -24.20 19.50 -12 11 7 3.90 22.70 -12 -11 7 4.20 19.60 -12 11 6 -5.80 21.70 -12 -11 6 -5.80 16.10 -12 11 5 33.00 22.90 -12 -11 5 -29.80 13.20 12 -11 -5 -17.20 16.50 -12 11 4 -2.00 20.90 -12 -11 4 6.10 15.10 12 -11 -4 -1.60 17.00 -12 11 3 -1.10 19.10 -12 -11 3 -4.90 12.70 12 -11 -3 10.00 18.90 -12 11 2 9.30 18.00 12 -11 -2 -16.50 17.20 -12 -11 2 -5.10 12.30 -12 11 1 27.30 18.20 12 -11 -1 46.20 22.30 -12 -11 1 3.00 12.80 -12 11 0 39.20 18.80 12 -11 0 -20.60 17.00 -12 11 -1 20.90 15.40 12 -11 1 16.10 21.10 -12 11 -2 21.60 16.00 12 -11 2 2.30 19.70 -12 11 -3 17.30 14.70 12 -11 3 11.10 21.40 -12 11 -4 29.30 15.80 12 -11 4 32.50 24.80 12 -11 5 5.60 20.90 -12 12 8 13.80 23.80 -12 -12 8 -3.70 20.20 -12 12 7 6.10 21.40 -12 -12 7 8.40 20.00 -12 12 6 21.70 23.40 -12 -12 6 -11.40 16.50 -12 12 5 0.20 20.60 -12 -12 5 6.50 15.80 12 -12 -5 -11.80 11.30 -12 12 4 34.00 22.20 -12 -12 4 0.00 14.40 12 -12 -4 10.40 19.50 -12 12 3 20.20 19.60 12 -12 -3 -5.10 18.80 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15.90 19.20 12 -18 -3 -16.90 22.70 -12 18 2 49.70 23.00 12 -18 -2 -28.70 23.40 -12 18 1 52.19 23.20 12 -18 -1 9.70 27.10 -12 18 0 20.90 18.40 12 -18 0 37.20 29.70 -13 0 10 -42.70 23.70 -13 0 9 -29.20 22.60 -13 0 8 -3.20 21.60 -13 0 7 7.70 21.40 -13 0 6 6.60 20.20 -13 0 5 14.90 19.80 -13 0 4 170.68 28.50 13 0 -3 8.20 11.20 -13 0 3 1.60 16.80 -13 0 2 120.99 23.40 13 0 -2 101.99 17.00 -13 0 1 -16.70 13.30 13 0 -1 10.30 13.10 13 0 0 14.60 14.90 -13 0 0 4.60 13.10 13 0 1 1.60 13.80 -13 0 -1 -2.10 11.10 13 0 2 16.00 15.80 13 0 3 22.10 16.70 13 0 4 41.20 20.40 13 0 5 11.60 19.60 13 0 6 12.40 19.40 -13 1 10 -34.60 24.80 -13 -1 10 -32.90 24.60 -13 1 9 -7.50 23.90 -13 -1 9 -11.00 24.50 -13 1 8 -12.10 20.20 -13 -1 8 14.20 23.80 -13 1 7 11.10 22.00 -13 -1 7 -4.00 20.50 -13 1 6 51.79 21.90 -13 -1 6 38.30 23.30 -13 1 5 5.00 19.80 -13 -1 5 -31.90 14.80 -13 1 4 27.80 19.90 13 -1 -4 31.90 11.00 -13 -1 4 9.70 18.00 13 1 -3 221.08 22.30 -13 1 3 169.48 27.50 -13 -1 3 175.58 26.80 13 -1 -3 249.48 24.00 -13 1 2 18.50 17.10 13 1 -2 53.19 11.80 -13 -1 2 34.00 18.10 13 -1 -2 20.00 13.80 13 1 -1 -5.30 11.40 -13 1 1 9.40 15.20 13 -1 -1 16.40 14.30 -13 -1 1 -14.20 13.10 13 1 0 52.59 16.50 -13 1 0 36.40 15.10 -13 -1 0 34.60 14.70 13 -1 0 32.80 15.90 13 1 1 -2.40 13.30 -13 1 -1 3.10 11.80 13 -1 1 1.80 14.50 -13 -1 -1 25.40 12.70 13 1 2 8.70 15.40 13 -1 2 14.50 16.60 13 1 3 32.60 17.60 13 -1 3 5.60 16.50 13 1 4 0.40 15.70 13 -1 4 25.50 19.00 13 1 5 25.70 20.30 13 -1 5 3.50 19.50 13 1 6 28.40 22.20 13 -1 6 53.49 24.00 -13 2 10 -41.70 24.90 -13 -2 10 -6.70 26.10 -13 2 9 -3.90 24.90 -13 -2 9 -7.90 23.90 -13 2 8 9.70 23.90 -13 -2 8 -25.10 19.70 -13 2 7 1.60 20.90 -13 -2 7 9.40 20.50 -13 2 6 72.19 24.70 -13 -2 6 51.49 23.40 -13 2 5 0.50 19.30 -13 -2 5 35.80 21.20 -13 2 4 -7.90 18.00 -13 -2 4 -11.80 15.90 13 -2 -4 10.80 10.90 13 2 -3 26.30 11.50 -13 2 3 -4.10 18.00 -13 -2 3 18.10 17.70 13 -2 -3 31.90 14.00 -13 2 2 -24.60 14.70 13 2 -2 21.10 7.90 13 -2 -2 -7.30 12.20 -13 -2 2 8.00 16.10 -13 2 1 111.19 21.60 13 2 -1 92.39 17.90 13 -2 -1 61.59 17.50 -13 -2 1 70.29 17.90 -13 2 0 9.90 13.30 13 2 0 17.50 15.10 -13 -2 0 -0.50 12.80 13 -2 0 9.90 14.90 -13 2 -1 41.10 14.60 13 2 1 15.70 14.40 -13 -2 -1 41.20 13.60 13 -2 1 25.90 16.80 13 2 2 10.00 16.10 -13 2 -2 15.50 11.00 13 -2 2 5.30 15.70 13 2 3 18.30 16.30 13 -2 3 16.80 18.50 13 2 4 9.80 16.50 13 -2 4 -0.80 18.20 13 2 5 7.70 16.90 13 -2 5 8.10 18.80 13 2 6 22.90 20.60 13 -2 6 28.30 21.40 -13 3 10 -31.40 25.50 -13 -3 10 27.90 29.30 -13 3 9 -18.10 24.10 -13 -3 9 -19.30 22.40 -13 3 8 -22.00 21.70 -13 -3 8 -7.10 21.60 -13 3 7 -22.30 16.50 -13 -3 7 -17.30 18.50 -13 3 6 68.79 24.60 -13 -3 6 39.90 22.30 -13 3 5 16.60 20.90 -13 -3 5 8.30 18.40 -13 3 4 74.89 24.60 -13 -3 4 91.59 24.10 13 -3 -4 102.19 15.50 -13 3 3 67.59 22.20 13 -3 -3 69.69 15.10 -13 -3 3 69.19 21.00 -13 3 2 21.70 17.60 13 3 -2 29.80 7.20 -13 -3 2 -8.90 14.70 13 -3 -2 -1.20 12.80 -13 3 1 -3.80 15.40 13 3 -1 -6.40 11.40 -13 -3 1 -1.50 13.70 13 -3 -1 2.80 13.30 -13 3 0 78.49 18.90 13 3 0 39.60 16.20 -13 -3 0 57.29 16.00 13 -3 0 86.19 20.00 -13 3 -1 1.70 11.90 13 3 1 21.40 14.90 13 -3 1 11.60 16.20 13 3 2 15.80 15.80 -13 3 -2 25.60 13.00 13 -3 2 14.80 17.70 13 3 3 23.10 17.30 13 -3 3 6.20 17.50 13 3 4 22.80 18.10 13 -3 4 8.10 19.10 13 3 5 47.00 21.10 13 -3 5 39.40 23.10 13 3 6 45.70 22.50 13 -3 6 22.90 20.10 -13 4 10 -42.80 22.80 -13 -4 10 -2.30 26.10 -13 4 9 -7.90 24.90 -13 -4 9 -16.30 22.50 -13 4 8 -25.70 21.80 -13 -4 8 -23.50 20.30 -13 4 7 18.30 24.30 -13 -4 7 -1.10 20.10 -13 4 6 21.90 22.70 -13 -4 6 21.00 20.10 -13 4 5 10.60 20.80 -13 -4 5 -14.10 16.80 -13 4 4 -7.50 19.60 -13 -4 4 6.20 16.60 13 -4 -4 37.60 13.30 -13 4 3 -13.30 16.40 -13 -4 3 -1.50 15.50 13 -4 -3 12.10 13.00 -13 4 2 134.99 25.30 13 4 -2 94.29 15.10 -13 -4 2 125.69 22.00 13 -4 -2 126.39 21.10 -13 4 1 -9.50 14.90 13 4 -1 8.00 12.80 13 -4 -1 14.50 16.00 -13 -4 1 -1.90 13.50 13 4 0 20.10 15.00 -13 4 0 -7.00 13.00 -13 -4 0 -5.50 12.20 13 -4 0 5.10 15.20 13 4 1 14.70 15.30 -13 4 -1 20.70 13.90 13 -4 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19.30 16 -6 2 28.90 21.40 16 -6 3 42.20 22.70 -16 7 7 -15.20 26.20 -16 -7 7 -6.70 22.50 -16 7 6 -20.80 23.30 -16 -7 6 -18.40 20.30 -16 7 5 -10.50 23.20 -16 -7 5 -14.10 19.20 -16 7 4 36.60 23.60 -16 -7 4 -9.70 18.80 -16 7 3 -16.90 17.70 -16 -7 3 -35.30 15.80 -16 7 2 21.80 19.40 16 -7 -2 19.10 18.00 -16 7 1 16.00 16.70 16 -7 -1 30.30 20.80 -16 7 0 30.40 17.40 16 -7 0 -16.50 16.90 -16 7 -1 39.20 17.20 16 -7 1 12.20 19.40 16 -7 2 31.30 23.10 -16 8 7 21.60 27.60 -16 -8 7 -33.30 20.00 -16 8 6 -5.40 24.40 -16 -8 6 -23.80 18.80 -16 8 5 -0.40 23.30 -16 -8 5 -29.10 17.50 -16 8 4 2.90 21.80 -16 -8 4 -11.70 17.90 -16 8 3 26.00 21.90 -16 -8 3 1.20 18.30 -16 8 2 -1.50 18.00 16 -8 -2 18.50 19.60 -16 8 1 34.40 18.70 16 -8 -1 15.90 19.70 -16 8 0 18.30 16.70 16 -8 0 41.20 22.70 -16 8 -1 39.70 16.80 16 -8 1 20.90 22.60 16 -8 2 1.50 19.20 -16 -9 7 -4.80 22.00 -16 9 6 5.10 26.60 -16 -9 6 -10.90 19.90 -16 9 5 25.10 26.20 -16 -9 5 -33.50 17.70 -16 9 4 21.50 23.00 -16 -9 4 -32.30 16.60 -16 9 3 27.70 22.70 -16 -9 3 -13.60 18.80 -16 9 2 16.10 19.60 16 -9 -2 7.00 19.90 -16 9 1 28.50 19.10 16 -9 -1 6.80 19.00 -16 9 0 49.99 19.10 16 -9 0 23.50 22.40 -16 9 -1 27.60 15.30 16 -9 1 6.20 20.70 16 -9 2 -1.60 20.40 -16 10 6 28.30 26.00 -16 -10 6 -17.80 19.70 -16 10 5 28.50 26.10 -16 -10 5 -16.90 18.20 -16 10 4 32.10 25.20 -16 -10 4 2.00 19.70 -16 10 3 27.80 21.40 16 -10 -3 40.40 22.90 -16 10 2 37.80 20.90 16 -10 -2 -13.10 20.50 -16 10 1 18.70 18.80 16 -10 -1 12.60 22.20 -16 10 0 40.60 18.50 16 -10 0 26.40 24.00 -16 10 -1 32.90 16.30 16 -10 1 39.90 24.60 -16 -11 6 -4.30 20.70 -16 11 5 -27.00 20.40 -16 -11 5 4.30 19.30 -16 11 4 35.10 24.10 -16 -11 4 -17.20 18.00 -16 11 3 11.50 21.10 -16 11 2 13.40 19.90 16 -11 -2 7.30 22.10 -16 11 1 26.60 18.50 16 -11 -1 5.80 22.90 -16 11 0 18.80 16.30 16 -11 0 19.30 24.20 -16 11 -1 36.50 16.60 16 -11 1 20.20 24.50 -16 12 5 32.40 26.30 -16 -12 5 -4.10 19.00 -16 12 4 23.30 23.90 -16 12 3 2.10 19.90 -16 12 2 14.30 19.70 16 -12 -2 21.30 23.60 -16 12 1 30.90 19.50 16 -12 -1 8.80 23.20 -16 12 0 57.39 19.10 16 -12 0 19.00 24.60 -16 13 3 16.10 21.50 -16 13 2 35.00 20.60 16 -13 -2 0.20 22.80 -17 0 7 -35.80 22.50 -17 0 6 -34.50 21.40 -17 0 5 -14.10 21.20 -17 0 4 -20.40 19.30 -17 0 3 -7.80 17.70 -17 0 2 29.80 19.60 17 0 -2 29.50 13.90 17 0 -1 54.59 18.90 17 0 0 15.00 16.20 17 0 1 7.50 16.80 17 0 2 31.90 18.90 -17 1 7 -38.50 22.10 -17 -1 7 -11.80 24.60 -17 1 6 -36.40 22.30 -17 -1 6 -17.10 23.40 -17 1 5 2.90 23.70 -17 -1 5 -20.80 21.00 -17 1 4 34.90 23.30 -17 -1 4 -3.30 21.20 -17 1 3 28.20 21.10 -17 -1 3 -21.50 17.50 17 1 -2 23.80 14.30 -17 1 2 10.90 17.60 -17 -1 2 28.50 20.00 17 -1 -2 42.40 16.30 17 1 -1 44.70 17.40 -17 1 1 24.30 17.70 17 -1 -1 19.00 13.20 17 1 0 30.00 15.50 17 -1 0 32.40 17.50 17 1 1 29.60 16.70 17 -1 1 52.59 19.70 17 1 2 15.80 18.20 17 -1 2 0.10 15.60 -17 2 7 -51.19 22.30 -17 -2 7 -24.70 23.50 -17 2 6 -40.00 21.80 -17 -2 6 6.30 23.70 -17 2 5 -32.20 21.00 -17 -2 5 -20.80 20.60 -17 2 4 6.60 21.90 -17 -2 4 -27.50 18.30 -17 2 3 0.70 19.40 -17 -2 3 -3.50 18.80 -17 2 2 -29.50 15.80 17 -2 -2 25.80 16.20 -17 -2 2 -3.60 17.40 17 2 -1 25.00 14.10 -17 2 1 8.00 16.40 17 -2 -1 32.40 15.50 17 2 0 22.90 15.80 17 -2 0 23.00 17.70 17 2 1 25.10 18.20 17 -2 1 28.80 16.80 17 2 2 28.20 19.60 17 -2 2 30.90 17.90 -17 3 7 16.10 28.80 -17 -3 7 -25.00 23.30 -17 3 6 -26.20 23.60 -17 -3 6 16.40 24.60 -17 3 5 15.60 24.10 -17 -3 5 -12.90 19.80 -17 3 4 -16.80 19.00 -17 -3 4 -30.70 18.10 -17 3 3 5.40 19.50 -17 -3 3 26.70 20.70 -17 3 2 9.90 18.70 17 -3 -2 15.70 15.40 -17 -3 2 6.30 18.00 -17 3 1 17.00 16.50 17 3 -1 27.60 15.40 17 -3 -1 28.50 17.60 17 3 0 17.70 15.70 17 -3 0 1.50 16.00 17 3 1 10.80 17.00 17 -3 1 33.80 17.10 17 3 2 14.20 17.20 17 -3 2 33.10 20.50 -17 4 7 -38.00 24.20 -17 -4 7 -20.50 22.20 -17 4 6 20.80 26.00 -17 -4 6 -37.00 20.70 -17 4 5 -14.50 21.90 -17 -4 5 -7.80 20.50 -17 4 4 -8.90 20.40 -17 -4 4 -15.40 19.10 -17 4 3 -17.60 18.30 -17 -4 3 -13.90 18.20 -17 4 2 -11.50 17.10 17 -4 -2 11.10 16.00 17 4 -1 45.20 16.60 -17 4 1 22.40 17.70 17 -4 -1 18.80 18.10 17 4 0 22.00 15.10 17 -4 0 10.50 18.10 17 4 1 28.10 15.90 17 -4 1 21.60 19.50 17 4 2 35.50 18.50 17 -4 2 45.30 23.40 -17 5 7 -14.40 26.20 -17 -5 7 -3.50 23.90 -17 5 6 2.60 26.50 -17 -5 6 0.90 22.70 -17 5 5 8.20 24.50 -17 -5 5 -0.90 21.50 -17 5 4 -4.60 21.80 -17 -5 4 -42.10 17.70 -17 5 3 16.40 20.00 -17 -5 3 -11.60 18.40 -17 5 2 18.90 18.20 17 -5 -2 33.70 15.60 -17 5 1 8.90 17.40 17 -5 -1 -1.20 16.90 17 -5 0 9.30 18.70 17 5 1 22.00 16.00 17 -5 1 -1.00 18.00 17 5 2 62.69 19.30 17 -5 2 52.09 24.00 -17 -6 7 -12.60 23.00 -17 6 6 -16.10 24.20 -17 -6 6 -38.00 19.90 -17 6 5 -26.50 22.50 -17 -6 5 -20.80 19.60 -17 6 4 33.10 23.10 -17 -6 4 -0.20 20.60 -17 6 3 -22.20 17.90 -17 -6 3 -17.30 18.10 -17 6 2 8.10 18.50 17 -6 -2 18.60 18.10 -17 6 1 21.90 18.00 17 -6 -1 29.90 19.70 -17 6 0 65.09 19.80 17 -6 0 11.80 19.60 17 -6 1 26.30 21.10 -17 7 6 -11.10 25.30 -17 -7 6 -37.90 19.40 -17 7 5 -19.20 21.80 -17 -7 5 -22.90 19.70 -17 7 4 -5.30 21.60 -17 -7 4 -34.80 18.30 -17 7 3 4.00 20.30 -17 7 2 21.30 20.00 17 -7 -2 28.70 20.30 -17 7 1 34.00 18.50 17 -7 -1 1.80 17.80 -17 7 0 2.80 13.90 17 -7 0 25.60 21.20 17 -7 1 9.90 20.10 -17 8 6 -22.40 24.50 -17 -8 6 6.30 22.80 -17 8 5 12.00 23.60 -17 -8 5 -32.40 18.50 -17 8 4 -24.70 19.30 -17 -8 4 -39.80 17.80 -17 8 3 -18.00 17.90 -17 8 2 3.30 17.70 17 -8 -2 39.40 21.20 -17 8 1 26.40 17.70 17 -8 -1 4.90 19.30 -17 8 0 45.90 18.20 17 -8 0 20.90 21.30 17 -8 1 19.90 20.90 -17 9 5 -5.60 24.40 -17 -9 5 -22.20 19.60 -17 9 4 42.50 24.50 -17 -9 4 -14.10 20.70 -17 9 3 18.90 21.70 -17 9 2 38.20 20.90 17 -9 -2 25.60 21.60 -17 9 1 29.40 18.50 17 -9 -1 20.50 21.70 -17 9 0 44.30 17.60 17 -9 0 37.70 23.40 -17 -10 5 -61.19 15.80 -17 10 4 21.50 22.90 -17 10 3 27.70 21.80 -17 10 2 32.90 21.70 17 -10 -2 52.79 24.30 -17 10 1 27.60 18.70 17 -10 -1 9.30 21.30 -17 11 3 39.30 22.90 -17 11 2 51.59 22.20 17 -11 -2 -0.60 21.50 -18 0 6 -25.00 23.50 -18 0 5 -5.90 21.30 -18 0 4 -5.10 21.30 -18 0 3 15.00 21.70 -18 0 2 1.40 18.90 18 0 -1 23.80 13.70 18 0 0 40.60 15.70 18 0 1 37.60 17.30 -18 1 6 -2.60 25.40 -18 -1 6 -32.90 22.40 -18 1 5 -31.20 21.50 -18 -1 5 -11.30 22.20 -18 1 4 -9.10 20.60 -18 -1 4 -19.70 20.00 -18 1 3 14.40 19.80 -18 -1 3 -30.10 17.60 -18 1 2 -0.20 18.10 18 1 -1 36.70 17.00 18 -1 -1 42.20 18.00 18 1 0 46.90 18.90 18 -1 0 32.60 18.30 18 1 1 43.60 19.80 18 -1 1 17.10 18.10 -18 2 6 1.20 24.80 -18 -2 6 -25.00 22.10 -18 2 5 -13.70 20.60 -18 -2 5 -25.40 21.00 -18 2 4 -37.60 18.90 -18 -2 4 -3.30 20.80 -18 2 3 7.30 20.20 -18 -2 3 -1.80 20.30 -18 2 2 -14.20 16.10 18 2 -1 27.00 13.40 18 -2 -1 43.90 19.70 18 2 0 56.49 17.80 18 -2 0 44.20 18.20 18 2 1 26.70 17.90 18 -2 1 20.20 18.60 -18 3 6 -27.10 23.90 -18 -3 6 -24.30 21.90 -18 3 5 0.50 23.30 -18 -3 5 -38.90 20.30 -18 3 4 -10.80 21.00 -18 -3 4 -12.00 21.30 -18 3 3 -48.80 15.90 -18 -3 3 -50.29 16.50 -18 3 2 7.80 19.00 18 3 -1 44.10 14.80 18 -3 -1 44.40 19.80 18 3 0 16.00 14.70 18 -3 0 37.10 18.50 18 3 1 28.20 15.30 18 -3 1 15.10 18.50 -18 4 6 4.10 25.50 -18 -4 6 -30.60 21.90 -18 4 5 2.20 23.00 -18 -4 5 -5.40 21.90 -18 4 4 -25.70 19.40 -18 -4 4 -16.40 19.90 -18 4 3 -3.60 18.50 -18 -4 3 -29.60 17.70 -18 4 2 12.20 18.20 -18 4 1 32.80 18.10 18 -4 -1 35.80 19.70 18 4 0 44.50 15.70 18 -4 0 18.60 17.50 -18 5 6 2.10 26.10 -18 -5 6 -12.60 23.30 -18 5 5 -18.50 22.80 -18 -5 5 19.00 23.30 -18 5 4 -9.50 21.50 -18 -5 4 -20.10 19.00 -18 5 3 17.10 22.00 -18 5 2 14.40 19.70 -18 5 1 15.30 17.00 18 -5 -1 41.50 18.20 18 -5 0 17.20 19.30 -18 6 5 -0.60 23.20 -18 -6 5 -13.70 21.50 -18 6 4 9.80 21.50 -18 -6 4 -20.80 20.50 -18 6 3 0.60 19.70 -18 6 2 20.20 19.10 -18 6 1 27.80 18.00 18 -6 -1 43.70 20.70 18 -6 0 44.70 21.90 -18 7 5 -44.30 19.50 -18 -7 5 -7.10 22.40 -18 7 4 0.30 21.80 -18 7 3 35.20 22.20 -18 7 2 17.40 19.00 -18 7 1 28.20 18.10 18 -7 -1 3.00 17.90 -18 8 4 12.80 22.10 -18 8 3 -2.30 19.60 -18 8 2 24.40 19.10 -19 0 4 -2.10 20.80 -19 0 3 -9.90 19.80 -19 1 4 2.50 21.80 -19 -1 4 5.80 22.50 -19 1 3 -17.80 17.60 -19 2 4 -28.70 19.50 -19 -2 4 -33.60 18.50 -19 2 3 9.70 20.70 -19 3 4 -5.50 20.90 -19 -3 4 -4.10 21.80 -19 3 3 19.40 21.10 -19 3 2 52.89 21.80 -19 4 3 -21.80 18.40 0 0 0 0.00 0.00 ; _shelx_hkl_checksum 10127 _shelx_res_file ; TITL kirich4a_a.res in P2(1)/c kirich4a.res created by SHELXL-2019/3 at 15:03:26 on 06-Sep-2026 REM Old TITL kirich4a in P2(1)/c REM SHELXT solution in P2(1)/c: R1 0.267, Rweak 0.098, Alpha 0.068 REM 0.323 for 136 systematic absences, Orientation as input REM Formula found by SHELXT: C24 N2 O2 F2 CELL 0.71073 13.7669 16.9138 8.4471 90 104.423 90 ZERR 4 0.0076 0.0107 0.0047 0 0.013 0 LATT 1 SYMM -X,0.5+Y,0.5-Z SFAC C H F N O UNIT 96 56 8 8 8 EQIV $1 1-X,1-Y,1-Z EQIV $2 -X,1-Y,-Z EQIV $3 1-X,-0.5+Y,0.5-Z EQIV $4 +X,+Y,1+Z L.S. 4 PLAN 5 SIZE 0.1 0.2 0.3 TEMP 23 CONF HTAB C5 F2_$2 HTAB C8 N2_$3 HTAB C23 F1_$4 HTAB C24 N1_$1 BOND list 4 MORE -1 BOND $H fmap 2 acta OMIT 0 52 REM REM REM WGHT 0.045000 EXTI 0.004309 FVAR 0.54283 F1 3 0.050401 0.492275 -0.147303 11.00000 0.06177 0.21324 = 0.08688 -0.03334 0.00042 -0.03659 F2 3 -0.066229 0.618005 0.454785 11.00000 0.03954 0.12116 = 0.11443 -0.00357 0.02004 -0.00898 O1 5 0.470530 0.586516 0.322875 11.00000 0.03995 0.04089 = 0.04295 -0.00340 0.00929 -0.00190 O2 5 0.398778 0.683552 0.527226 11.00000 0.03503 0.03800 = 0.05135 0.00229 0.01368 0.00200 N1 4 0.603463 0.507953 0.360608 11.00000 0.04806 0.04842 = 0.06471 -0.00429 0.01368 0.01025 N2 4 0.454448 0.795432 0.446451 11.00000 0.04962 0.04686 = 0.08168 0.00668 0.02130 -0.00114 C1 1 0.341367 0.517760 0.120974 11.00000 0.04519 0.05486 = 0.04463 -0.00571 0.01594 -0.00772 C2 1 0.266642 0.565364 0.150674 11.00000 0.04609 0.08034 = 0.04904 -0.01189 0.01314 -0.00906 AFIX 43 H2 2 0.282616 0.603993 0.231339 11.00000 -1.20000 AFIX 0 C3 1 0.166962 0.556399 0.061096 11.00000 0.05000 0.10592 = 0.07175 -0.00551 0.01336 -0.00322 AFIX 43 H3 2 0.115874 0.587502 0.082073 11.00000 -1.20000 AFIX 0 C4 1 0.148071 0.500170 -0.058051 11.00000 0.05198 0.12849 = 0.05242 -0.01184 0.00453 -0.03126 C5 1 0.218946 0.451489 -0.090592 11.00000 0.06626 0.12138 = 0.05832 -0.03204 0.01593 -0.02550 AFIX 43 H5 2 0.202142 0.413168 -0.171779 11.00000 -1.20000 AFIX 0 C6 1 0.316882 0.460340 0.000157 11.00000 0.06294 0.07980 = 0.06074 -0.01607 0.01716 -0.01443 AFIX 43 H6 2 0.366723 0.427564 -0.019925 11.00000 -1.20000 AFIX 0 C7 1 0.444546 0.522746 0.219293 11.00000 0.04562 0.03817 = 0.03641 -0.00470 0.01125 -0.00821 C8 1 0.524353 0.475888 0.242320 11.00000 0.05870 0.04204 = 0.06551 -0.01368 0.01713 0.00075 AFIX 43 H8 2 0.526946 0.428583 0.187402 11.00000 -1.20000 AFIX 0 C9 1 0.567348 0.571867 0.405627 11.00000 0.03729 0.04026 = 0.03944 0.01008 0.01202 0.00116 C10 1 0.621911 0.628248 0.530237 11.00000 0.03286 0.04029 = 0.03607 0.00593 0.01078 -0.00187 C11 1 0.722319 0.609878 0.600316 11.00000 0.03737 0.04970 = 0.06898 0.00803 0.01485 0.00156 AFIX 43 H11 2 0.749581 0.564028 0.568470 11.00000 -1.20000 AFIX 0 C12 1 0.781906 0.658624 0.716163 11.00000 0.03406 0.08314 = 0.06427 0.00826 0.00176 -0.01247 AFIX 43 H12 2 0.848343 0.645215 0.763227 11.00000 -1.20000 AFIX 0 C13 1 0.742102 0.727144 0.761258 11.00000 0.04689 0.07634 = 0.06687 -0.01971 0.00899 -0.01810 AFIX 43 H13 2 0.782182 0.760607 0.837773 11.00000 -1.20000 AFIX 0 C14 1 0.643307 0.746491 0.693829 11.00000 0.05188 0.05808 = 0.05680 -0.01088 0.01380 -0.00702 AFIX 43 H14 2 0.617286 0.792681 0.726634 11.00000 -1.20000 AFIX 0 C15 1 0.581391 0.698034 0.577028 11.00000 0.03597 0.04716 = 0.03591 0.00320 0.01184 -0.00305 C16 1 0.478556 0.727000 0.511206 11.00000 0.04326 0.03376 = 0.04562 -0.00749 0.01604 -0.00777 C17 1 0.350663 0.796683 0.413738 11.00000 0.05333 0.04939 = 0.07587 0.01354 0.01828 0.01308 AFIX 43 H17 2 0.310674 0.838583 0.364357 11.00000 -1.20000 AFIX 0 C18 1 0.315784 0.729757 0.462547 11.00000 0.04293 0.04399 = 0.04409 0.00524 0.00994 0.00199 C19 1 0.216489 0.698960 0.460277 11.00000 0.04328 0.04642 = 0.04493 0.00163 0.01219 0.00802 C20 1 0.131937 0.743230 0.389337 11.00000 0.04764 0.06243 = 0.09608 0.02645 0.01740 0.01114 AFIX 43 H20 2 0.139112 0.792099 0.343075 11.00000 -1.20000 AFIX 0 C21 1 0.037211 0.715356 0.386824 11.00000 0.03726 0.08717 = 0.10991 0.01714 0.01377 0.01935 AFIX 43 H21 2 -0.019404 0.744990 0.339041 11.00000 -1.20000 AFIX 0 C22 1 0.028250 0.644423 0.454867 11.00000 0.03573 0.07759 = 0.07064 -0.00158 0.01266 -0.00226 C23 1 0.107672 0.598046 0.523046 11.00000 0.05361 0.06292 = 0.06601 0.00428 0.01618 -0.00744 AFIX 43 H23 2 0.098947 0.549031 0.567457 11.00000 -1.20000 AFIX 0 C24 1 0.203044 0.626190 0.524508 11.00000 0.03165 0.05821 = 0.05727 -0.00139 0.00540 0.00789 AFIX 43 H24 2 0.258774 0.595131 0.569852 11.00000 -1.20000 AFIX 0 HKLF 4 REM kirich4a_a.res in P2(1)/c REM wR2 = 0.1505, GooF = S = 0.909, Restrained GooF = 0.909 for all data REM R1 = 0.0759 for 1446 Fo > 4sig(Fo) and 0.2180 for all 3740 data REM 272 parameters refined using 0 restraints END WGHT 0.0450 0.0000 REM Highest difference peak 0.196, deepest hole -0.191, 1-sigma level 0.047 Q1 1 0.7159 0.6430 0.5093 11.00000 0.05 0.20 Q2 1 0.3181 0.5285 0.0034 11.00000 0.05 0.18 Q3 1 0.0163 0.5650 -0.1320 11.00000 0.05 0.18 Q4 1 0.3560 0.6210 0.6980 11.00000 0.05 0.17 Q5 1 0.2015 0.6882 0.6848 11.00000 0.05 0.17 ; _shelx_res_checksum 77549 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y-1/2, z-1/2' loop_ _atom_site_type_symbol _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_calc_flag _atom_site_occupancy _atom_site_disorder_assembly _atom_site_disorder_group F F1 0.0504(2) 0.4923(2) -0.1473(3) 0.1238(14) Uani d 1 . . F F2 -0.06623(16) 0.61801(17) 0.4548(3) 0.0916(10) Uani d 1 . . O O1 0.47053(18) 0.58652(15) 0.3229(3) 0.0414(7) Uani d 1 . . O O2 0.39878(17) 0.68355(14) 0.5272(3) 0.0409(7) Uani d 1 . . N N1 0.6035(2) 0.5080(2) 0.3606(4) 0.0538(10) Uani d 1 . . N N2 0.4544(2) 0.7954(2) 0.4465(4) 0.0585(10) Uani d 1 . . C C1 0.3414(3) 0.5178(3) 0.1210(5) 0.0474(11) Uani d 1 . . C C2 0.2666(3) 0.5654(3) 0.1507(5) 0.0583(13) Uani d 1 . . H H2 0.282616 0.603993 0.231339 0.070 Uiso calc 1 . . C C3 0.1670(3) 0.5564(3) 0.0611(6) 0.0762(16) Uani d 1 . . H H3 0.115874 0.587502 0.082073 0.091 Uiso calc 1 . . C C4 0.1481(4) 0.5002(4) -0.0581(6) 0.0791(17) Uani d 1 . . C C5 0.2189(4) 0.4515(3) -0.0906(6) 0.0819(18) Uani d 1 . . H H5 0.202142 0.413168 -0.171779 0.098 Uiso calc 1 . . C C6 0.3169(3) 0.4603(3) 0.0002(5) 0.0675(14) Uani d 1 . . H H6 0.366723 0.427564 -0.019925 0.081 Uiso calc 1 . . C C7 0.4445(3) 0.5227(2) 0.2193(5) 0.0399(10) Uani d 1 . . C C8 0.5244(3) 0.4759(2) 0.2423(5) 0.0551(12) Uani d 1 . . H H8 0.526946 0.428583 0.187402 0.066 Uiso calc 1 . . C C9 0.5673(3) 0.5719(2) 0.4056(5) 0.0386(10) Uani d 1 . . C C10 0.6219(3) 0.6282(2) 0.5302(4) 0.0360(10) Uani d 1 . . C C11 0.7223(3) 0.6099(2) 0.6003(5) 0.0517(12) Uani d 1 . . H H11 0.749581 0.564028 0.568470 0.062 Uiso calc 1 . . C C12 0.7819(3) 0.6586(3) 0.7162(5) 0.0623(14) Uani d 1 . . H H12 0.848343 0.645215 0.763227 0.075 Uiso calc 1 . . C C13 0.7421(3) 0.7271(3) 0.7613(5) 0.0643(14) Uani d 1 . . H H13 0.782182 0.760607 0.837773 0.077 Uiso calc 1 . . C C14 0.6433(3) 0.7465(3) 0.6938(5) 0.0555(12) Uani d 1 . . H H14 0.617286 0.792681 0.726634 0.067 Uiso calc 1 . . C C15 0.5814(3) 0.6980(2) 0.5770(5) 0.0392(10) Uani d 1 . . C C16 0.4786(3) 0.7270(2) 0.5112(5) 0.0400(10) Uani d 1 . . C C17 0.3507(3) 0.7967(3) 0.4137(5) 0.0591(13) Uani d 1 . . H H17 0.310674 0.838583 0.364357 0.071 Uiso calc 1 . . C C18 0.3158(3) 0.7298(2) 0.4625(5) 0.0438(11) Uani d 1 . . C C19 0.2165(3) 0.6990(2) 0.4603(5) 0.0447(11) Uani d 1 . . C C20 0.1319(3) 0.7432(3) 0.3893(6) 0.0688(14) Uani d 1 . . H H20 0.139112 0.792099 0.343075 0.083 Uiso calc 1 . . C C21 0.0372(3) 0.7154(3) 0.3868(6) 0.0789(16) Uani d 1 . . H H21 -0.019404 0.744990 0.339041 0.095 Uiso calc 1 . . C C22 0.0282(3) 0.6444(3) 0.4549(6) 0.0614(13) Uani d 1 . . C C23 0.1077(3) 0.5980(3) 0.5230(5) 0.0606(13) Uani d 1 . . H H23 0.098947 0.549031 0.567457 0.073 Uiso calc 1 . . C C24 0.2030(3) 0.6262(3) 0.5245(5) 0.0501(11) Uani d 1 . . H H24 0.258774 0.595131 0.569852 0.060 Uiso calc 1 . . 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 F1 0.0618(19) 0.213(4) 0.087(2) -0.037(2) 0.0004(17) -0.033(2) F2 0.0395(15) 0.121(3) 0.114(2) -0.0090(16) 0.0200(15) -0.004(2) O1 0.0399(16) 0.0409(17) 0.0429(17) -0.0019(14) 0.0093(13) -0.0034(14) O2 0.0350(15) 0.0380(16) 0.0513(18) 0.0020(14) 0.0137(13) 0.0023(14) N1 0.048(2) 0.048(2) 0.065(3) 0.0102(19) 0.014(2) -0.004(2) N2 0.050(2) 0.047(2) 0.082(3) -0.0011(19) 0.021(2) 0.007(2) C1 0.045(3) 0.055(3) 0.045(3) -0.008(2) 0.016(2) -0.006(2) C2 0.046(3) 0.080(4) 0.049(3) -0.009(3) 0.013(2) -0.012(3) C3 0.050(3) 0.106(5) 0.072(4) -0.003(3) 0.013(3) -0.006(3) C4 0.052(4) 0.128(6) 0.052(3) -0.031(3) 0.005(3) -0.012(3) C5 0.066(4) 0.121(5) 0.058(4) -0.026(4) 0.016(3) -0.032(3) C6 0.063(3) 0.080(4) 0.061(3) -0.014(3) 0.017(3) -0.016(3) C7 0.046(3) 0.038(3) 0.036(3) -0.008(2) 0.011(2) -0.005(2) C8 0.059(3) 0.042(3) 0.066(3) 0.001(3) 0.017(3) -0.014(2) C9 0.037(2) 0.040(3) 0.039(3) 0.001(2) 0.012(2) 0.010(2) C10 0.033(2) 0.040(2) 0.036(2) -0.002(2) 0.0108(19) 0.006(2) C11 0.037(2) 0.050(3) 0.069(3) 0.002(2) 0.015(2) 0.008(3) C12 0.034(3) 0.083(4) 0.064(3) -0.012(3) 0.002(2) 0.008(3) C13 0.047(3) 0.076(4) 0.067(3) -0.018(3) 0.009(2) -0.020(3) C14 0.052(3) 0.058(3) 0.057(3) -0.007(2) 0.014(2) -0.011(2) C15 0.036(2) 0.047(3) 0.036(2) -0.003(2) 0.012(2) 0.003(2) C16 0.043(3) 0.034(3) 0.046(3) -0.008(2) 0.016(2) -0.007(2) C17 0.053(3) 0.049(3) 0.076(3) 0.013(2) 0.018(3) 0.014(3) C18 0.043(3) 0.044(3) 0.044(3) 0.002(2) 0.010(2) 0.005(2) C19 0.043(3) 0.046(3) 0.045(3) 0.008(2) 0.012(2) 0.002(2) C20 0.048(3) 0.062(3) 0.096(4) 0.011(3) 0.017(3) 0.026(3) C21 0.037(3) 0.087(4) 0.110(4) 0.019(3) 0.014(3) 0.017(4) C22 0.036(3) 0.078(4) 0.071(4) -0.002(3) 0.013(2) -0.002(3) C23 0.054(3) 0.063(3) 0.066(3) -0.007(3) 0.016(3) 0.004(3) C24 0.032(2) 0.058(3) 0.057(3) 0.008(2) 0.005(2) -0.001(2) 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 Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle _geom_angle_publ_flag C9 O1 C7 . . 104.4(3) ? C16 O2 C18 . . 105.4(3) ? C9 N1 C8 . . 104.4(3) ? C16 N2 C17 . . 104.0(3) ? C2 C1 C6 . . 119.2(4) ? C2 C1 C7 . . 121.9(4) ? C6 C1 C7 . . 118.9(4) ? C1 C2 H2 . . 119.5 ? C1 C2 C3 . . 120.9(4) ? C3 C2 H2 . . 119.5 ? C2 C3 H3 . . 121.4 ? C4 C3 C2 . . 117.1(5) ? C4 C3 H3 . . 121.4 ? C3 C4 F1 . . 117.0(5) ? C5 C4 F1 . . 119.0(5) ? C5 C4 C3 . . 124.0(5) ? C4 C5 H5 . . 120.9 ? C4 C5 C6 . . 118.2(5) ? C6 C5 H5 . . 120.9 ? C1 C6 H6 . . 119.7 ? C5 C6 C1 . . 120.5(5) ? C5 C6 H6 . . 119.7 ? O1 C7 C1 . . 117.9(4) ? C8 C7 O1 . . 107.4(3) ? C8 C7 C1 . . 134.5(4) ? N1 C8 H8 . . 125.0 ? C7 C8 N1 . . 110.1(4) ? C7 C8 H8 . . 125.0 ? O1 C9 C10 . . 120.4(3) ? N1 C9 O1 . . 113.7(3) ? N1 C9 C10 . . 125.9(4) ? C11 C10 C9 . . 115.6(4) ? C11 C10 C15 . . 119.2(4) ? C15 C10 C9 . . 125.1(3) ? C10 C11 H11 . . 119.4 ? C12 C11 C10 . . 121.2(4) ? C12 C11 H11 . . 119.4 ? C11 C12 H12 . . 120.3 ? C13 C12 C11 . . 119.4(4) ? C13 C12 H12 . . 120.3 ? C12 C13 H13 . . 119.8 ? C12 C13 C14 . . 120.4(4) ? C14 C13 H13 . . 119.8 ? C13 C14 H14 . . 119.4 ? C13 C14 C15 . . 121.2(4) ? C15 C14 H14 . . 119.4 ? C10 C15 C16 . . 125.9(3) ? C14 C15 C10 . . 118.5(4) ? C14 C15 C16 . . 115.6(4) ? O2 C16 C15 . . 120.6(3) ? N2 C16 O2 . . 113.6(3) ? N2 C16 C15 . . 125.6(4) ? N2 C17 H17 . . 124.5 ? C18 C17 N2 . . 111.0(4) ? C18 C17 H17 . . 124.5 ? O2 C18 C19 . . 118.9(4) ? C17 C18 O2 . . 106.1(4) ? C17 C18 C19 . . 135.0(4) ? C20 C19 C18 . . 119.7(4) ? C24 C19 C18 . . 122.1(4) ? C24 C19 C20 . . 118.2(4) ? C19 C20 H20 . . 119.7 ? C21 C20 C19 . . 120.6(4) ? C21 C20 H20 . . 119.7 ? C20 C21 H21 . . 120.6 ? C22 C21 C20 . . 118.9(4) ? C22 C21 H21 . . 120.6 ? C21 C22 F2 . . 118.4(4) ? C21 C22 C23 . . 123.2(4) ? C23 C22 F2 . . 118.4(5) ? C22 C23 H23 . . 121.1 ? C22 C23 C24 . . 117.8(4) ? C24 C23 H23 . . 121.1 ? C19 C24 C23 . . 121.4(4) ? C19 C24 H24 . . 119.3 ? C23 C24 H24 . . 119.3 ? loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag F1 C4 . 1.374(5) ? F2 C22 . 1.375(5) ? O1 C7 . 1.379(4) ? O1 C9 . 1.365(4) ? O2 C16 . 1.356(4) ? O2 C18 . 1.380(4) ? N1 C8 . 1.392(5) ? N1 C9 . 1.286(4) ? N2 C16 . 1.288(5) ? N2 C17 . 1.386(5) ? C1 C2 . 1.378(5) ? C1 C6 . 1.388(5) ? C1 C7 . 1.458(5) ? C2 H2 . 0.9300 ? C2 C3 . 1.401(5) ? C3 H3 . 0.9300 ? C3 C4 . 1.362(6) ? C4 C5 . 1.356(6) ? C5 H5 . 0.9300 ? C5 C6 . 1.383(5) ? C6 H6 . 0.9300 ? C7 C8 . 1.329(5) ? C8 H8 . 0.9300 ? C9 C10 . 1.479(5) ? C10 C11 . 1.396(4) ? C10 C15 . 1.404(5) ? C11 H11 . 0.9300 ? C11 C12 . 1.382(5) ? C12 H12 . 0.9300 ? C12 C13 . 1.376(6) ? C13 H13 . 0.9300 ? C13 C14 . 1.377(5) ? C14 H14 . 0.9300 ? C14 C15 . 1.397(5) ? C15 C16 . 1.470(5) ? C17 H17 . 0.9300 ? C17 C18 . 1.334(5) ? C18 C19 . 1.459(5) ? C19 C20 . 1.388(5) ? C19 C24 . 1.376(5) ? C20 H20 . 0.9300 ? C20 C21 . 1.382(6) ? C21 H21 . 0.9300 ? C21 C22 . 1.349(6) ? C22 C23 . 1.352(5) ? C23 H23 . 0.9300 ? C23 C24 . 1.394(5) ? C24 H24 . 0.9300 ? loop_ _geom_hbond_atom_site_label_D _geom_hbond_atom_site_label_H _geom_hbond_atom_site_label_A _geom_hbond_site_symmetry_A _geom_hbond_distance_DH _geom_hbond_distance_HA _geom_hbond_distance_DA _geom_hbond_angle_DHA _geom_hbond_publ_flag C5 H5 F2 3_565 0.93 2.70 3.470(5) 141.3 yes C8 H8 N2 2_645 0.93 2.56 3.489(6) 175.7 yes C23 H23 F1 1_556 0.93 2.82 3.559(5) 136.8 yes C24 H24 N1 3_666 0.93 2.54 3.449(5) 167.6 yes 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_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion _geom_torsion_publ_flag F1 C4 C5 C6 . . . . 179.9(4) ? F2 C22 C23 C24 . . . . -179.0(4) ? O1 C7 C8 N1 . . . . 0.0(5) ? O1 C9 C10 C11 . . . . -176.3(3) ? O1 C9 C10 C15 . . . . 1.6(6) ? O2 C18 C19 C20 . . . . -177.2(4) ? O2 C18 C19 C24 . . . . 1.8(6) ? N1 C9 C10 C11 . . . . 1.7(6) ? N1 C9 C10 C15 . . . . 179.6(4) ? N2 C17 C18 O2 . . . . -0.5(5) ? N2 C17 C18 C19 . . . . 179.7(4) ? C1 C2 C3 C4 . . . . -1.5(7) ? C1 C7 C8 N1 . . . . -175.8(4) ? C2 C1 C6 C5 . . . . 0.7(7) ? C2 C1 C7 O1 . . . . -12.4(6) ? C2 C1 C7 C8 . . . . 163.0(5) ? C2 C3 C4 F1 . . . . -179.1(4) ? C2 C3 C4 C5 . . . . 2.2(8) ? C3 C4 C5 C6 . . . . -1.4(9) ? C4 C5 C6 C1 . . . . -0.1(7) ? C6 C1 C2 C3 . . . . 0.1(7) ? C6 C1 C7 O1 . . . . 171.3(4) ? C6 C1 C7 C8 . . . . -13.3(7) ? C7 O1 C9 N1 . . . . 1.9(4) ? C7 O1 C9 C10 . . . . -179.9(3) ? C7 C1 C2 C3 . . . . -176.2(4) ? C7 C1 C6 C5 . . . . 177.1(4) ? C8 N1 C9 O1 . . . . -1.9(5) ? C8 N1 C9 C10 . . . . -179.9(4) ? C9 O1 C7 C1 . . . . 175.5(3) ? C9 O1 C7 C8 . . . . -1.0(4) ? C9 N1 C8 C7 . . . . 1.1(5) ? C9 C10 C11 C12 . . . . 178.8(4) ? C9 C10 C15 C14 . . . . -178.3(4) ? C9 C10 C15 C16 . . . . 0.1(6) ? C10 C11 C12 C13 . . . . -1.1(6) ? C10 C15 C16 O2 . . . . 61.0(5) ? C10 C15 C16 N2 . . . . -124.5(5) ? C11 C10 C15 C14 . . . . -0.5(6) ? C11 C10 C15 C16 . . . . 177.9(4) ? C11 C12 C13 C14 . . . . 1.1(7) ? C12 C13 C14 C15 . . . . -0.8(7) ? C13 C14 C15 C10 . . . . 0.5(6) ? C13 C14 C15 C16 . . . . -178.1(4) ? C14 C15 C16 O2 . . . . -120.5(4) ? C14 C15 C16 N2 . . . . 54.0(6) ? C15 C10 C11 C12 . . . . 0.8(6) ? C16 O2 C18 C17 . . . . -0.3(4) ? C16 O2 C18 C19 . . . . 179.5(3) ? C16 N2 C17 C18 . . . . 1.2(5) ? C17 N2 C16 O2 . . . . -1.4(5) ? C17 N2 C16 C15 . . . . -176.2(4) ? C17 C18 C19 C20 . . . . 2.4(8) ? C17 C18 C19 C24 . . . . -178.5(5) ? C18 O2 C16 N2 . . . . 1.1(4) ? C18 O2 C16 C15 . . . . 176.2(3) ? C18 C19 C20 C21 . . . . -179.6(4) ? C18 C19 C24 C23 . . . . 179.2(4) ? C19 C20 C21 C22 . . . . 0.2(8) ? C20 C19 C24 C23 . . . . -1.7(6) ? C20 C21 C22 F2 . . . . 178.6(4) ? C20 C21 C22 C23 . . . . -1.4(8) ? C21 C22 C23 C24 . . . . 1.0(7) ? C22 C23 C24 C19 . . . . 0.6(6) ? C24 C19 C20 C21 . . . . 1.3(7) ?