#------------------------------------------------------------------------------ #$Date: 2026-09-25 23:23:22 +0200 (Fri, 25 Sep 2026) $ #$Revision: 306916 $ #$URL: svn://www.crystallography.net/cod/cif/2/02/35/2023574.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_2023574 loop_ _publ_author_name 'Bosch, Eric' _publ_section_title ; 4-Pyrrolidinopyridine as halogen-bond acceptor in cocrystals ; _journal_issue 7 _journal_name_full 'Acta Crystallographica Section E Crystallographic Communications' _journal_page_first 834 _journal_page_last 839 _journal_paper_doi 10.1107/S2056989026006092 _journal_volume 82 _journal_year 2026 _chemical_formula_iupac 'C8 H3 F6 I, C9 H12 N2' _chemical_formula_moiety 'C8 H3 F6 I, C9 H12 N2' _chemical_formula_sum 'C17 H15 F6 I N2' _chemical_formula_weight 488.21 _chemical_name_common ; 4-Pyrrolidinopyridine--1-iodo-3,5-bis(trifluoromethyl)benzene (1/1) ; _chemical_name_systematic ; 4-(Pyrrolidin-1-yl)pyridine--1-iodo-3,5-bis(trifluoromethyl)benzene (1/1) ; _space_group_crystal_system triclinic _space_group_IT_number 2 _space_group_name_Hall '-P 1' _space_group_name_H-M_alt 'P -1' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary dual _audit_creation_method SHELXL-2019/3 _cell_angle_alpha 101.5790(10) _cell_angle_beta 103.2640(10) _cell_angle_gamma 100.3700(10) _cell_formula_units_Z 2 _cell_length_a 7.9777(4) _cell_length_b 8.5138(4) _cell_length_c 14.1679(7) _cell_measurement_reflns_used 7472 _cell_measurement_temperature 100(2) _cell_measurement_theta_max 27.19 _cell_measurement_theta_min 2.51 _cell_volume 891.40(8) _computing_cell_refinement ; SAINT (Bruker, 2014) ; _computing_data_collection ; SMART (Bruker, 2014) ; _computing_data_reduction ; SAINT (Bruker, 2014) ; _computing_molecular_graphics ; XSEED-4 (Barbour, 2020) ; _computing_publication_material ; XSEED-4 (Barbour, 2020) ; _computing_structure_refinement ; SHELXL2019/2 (Sheldrick, 2015b) ; _computing_structure_solution ; SHELXT2018/2 (Sheldrick, 2015a) ; _diffrn_ambient_temperature 100(2) _diffrn_detector_area_resol_mean 8.3660 _diffrn_measured_fraction_theta_full 1.000 _diffrn_measured_fraction_theta_max 0.999 _diffrn_measurement_device_type 'Bruker APEXI CCD' _diffrn_measurement_method '\f and \w scans' _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0208 _diffrn_reflns_av_unetI/netI 0.0238 _diffrn_reflns_limit_h_max 10 _diffrn_reflns_limit_h_min -10 _diffrn_reflns_limit_k_max 10 _diffrn_reflns_limit_k_min -10 _diffrn_reflns_limit_l_max 18 _diffrn_reflns_limit_l_min -18 _diffrn_reflns_number 11576 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_theta_max 27.228 _diffrn_reflns_theta_min 1.526 _exptl_absorpt_coefficient_mu 1.858 _exptl_absorpt_correction_T_max 0.7455 _exptl_absorpt_correction_T_min 0.6688 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; (SADABS; Krause et al., 2015) ; _exptl_crystal_colour colourless _exptl_crystal_density_diffrn 1.819 _exptl_crystal_description cut _exptl_crystal_F_000 476 _exptl_crystal_size_max 0.409 _exptl_crystal_size_mid 0.196 _exptl_crystal_size_min 0.114 _refine_diff_density_max 2.228 _refine_diff_density_min -1.209 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.032 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 235 _refine_ls_number_reflns 3979 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.032 _refine_ls_R_factor_all 0.0488 _refine_ls_R_factor_gt 0.0423 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0623P)^2^+1.7968P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1047 _refine_ls_wR_factor_ref 0.1099 _reflns_number_gt 3517 _reflns_number_total 3979 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file jy2073.cif _cod_data_source_block BTFIB4PYPY _cod_database_code 2023574 _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_hkl_file ; -1 0 0 311.57 5.50 -1 0 0 310.57 5.30 1 0 0 318.97 5.50 1 0 0 313.07 5.40 -2 0 0 243.98 4.40 -2 0 0 245.98 4.90 2 0 0 245.78 4.80 2 0 0 238.28 4.70 -3 0 0 622.34 10.60 -3 0 0 622.64 11.40 3 0 0 610.34 11.20 3 0 0 606.74 11.00 -4 0 0 198.78 5.10 -4 0 0 199.68 4.20 4 0 0 202.38 4.90 4 0 0 197.08 4.70 -5 0 0 449.06 9.80 -5 0 0 459.35 8.60 5 0 0 456.45 9.30 5 0 0 453.25 9.50 -6 0 0 327.17 6.90 -6 0 0 331.07 8.30 6 0 0 344.67 7.80 6 0 0 327.27 8.00 -7 0 0 19.50 2.60 7 0 0 21.10 2.50 7 0 0 18.30 2.20 -8 0 0 9.60 2.40 8 0 0 9.90 2.20 8 0 0 9.90 1.90 -9 0 0 12.00 2.80 9 0 0 13.20 2.60 9 0 0 14.40 2.30 -10 0 0 37.50 4.70 10 0 0 27.80 3.70 10 -1 0 0.90 2.20 -10 1 0 -2.10 2.10 9 -1 0 21.10 3.10 9 -1 0 17.60 2.40 -9 1 0 18.30 3.10 8 -1 0 28.90 3.10 8 -1 0 28.60 2.80 -8 1 0 30.00 3.40 7 -1 0 283.47 7.20 7 -1 0 281.57 7.60 -7 1 0 266.17 7.70 6 -1 0 49.30 2.60 6 -1 0 59.39 3.00 -6 1 0 54.99 3.00 5 -1 0 27.30 2.00 5 -1 0 29.50 1.80 -5 1 0 28.70 2.10 4 -1 0 268.37 6.10 -4 1 0 265.17 5.10 -4 1 0 266.87 6.20 3 -1 0 1580.14 26.90 -3 1 0 1611.14 26.70 -3 1 0 1602.54 27.10 2 -1 0 88.29 2.30 -2 1 0 89.89 2.20 -2 1 0 93.19 2.40 1 -1 0 8.90 0.60 1 -1 0 10.00 0.40 -1 1 0 9.10 0.50 -1 1 0 9.30 0.60 0 -1 0 225.88 3.80 0 -1 0 230.68 3.90 0 1 0 222.98 3.90 0 1 0 221.38 3.80 -1 -1 0 889.91 14.60 -1 -1 0 886.81 14.60 1 1 0 861.41 14.70 1 1 0 892.61 14.50 -2 -1 0 1299.27 22.00 -2 -1 0 1346.67 21.70 2 1 0 1297.77 21.80 2 1 0 1296.37 21.90 -3 -1 0 598.44 11.30 -3 -1 0 625.24 10.90 3 1 0 621.14 11.20 3 1 0 606.94 11.20 -4 -1 0 257.07 5.40 -4 -1 0 262.57 6.10 4 1 0 257.27 5.80 4 1 0 256.37 5.90 -5 -1 0 2.30 1.00 -5 -1 0 3.10 0.90 5 1 0 5.50 1.20 5 1 0 4.10 1.10 -6 -1 0 40.10 2.80 -6 -1 0 45.60 2.30 6 1 0 40.90 2.50 6 1 0 43.70 2.70 -7 -1 0 151.98 5.60 -7 -1 0 146.19 4.60 7 1 0 148.79 5.00 7 1 0 154.78 5.30 -8 -1 0 53.49 4.10 8 1 0 52.39 3.40 8 1 0 52.39 3.60 -9 -1 0 21.80 3.30 9 1 0 26.70 3.30 9 1 0 19.10 2.70 -10 -1 0 0.50 2.20 10 1 0 5.70 2.50 10 1 0 3.70 2.30 10 -2 0 11.60 2.90 -10 2 0 14.90 3.30 9 -2 0 6.20 2.30 9 -2 0 7.30 1.90 -9 2 0 11.50 2.60 8 -2 0 17.90 2.70 8 -2 0 17.80 2.30 -8 2 0 17.30 2.80 7 -2 0 2.10 1.40 7 -2 0 2.90 1.30 -7 2 0 3.40 1.60 6 -2 0 188.78 5.10 6 -2 0 183.68 5.50 -6 2 0 183.98 5.60 5 -2 0 735.73 14.20 -5 2 0 742.53 13.70 -5 2 0 737.03 14.40 4 -2 0 228.78 5.50 -4 2 0 227.88 5.10 -4 2 0 227.58 5.50 3 -2 0 1.60 0.70 -3 2 0 3.10 0.80 -3 2 0 2.30 0.70 2 -2 0 5.60 0.50 2 -2 0 5.00 0.80 -2 2 0 7.30 0.90 -2 2 0 4.30 0.60 1 -2 0 104.09 2.10 1 -2 0 104.69 2.30 -1 2 0 102.89 2.30 -1 2 0 103.89 2.30 0 -2 0 77.59 1.90 0 -2 0 75.69 1.70 0 2 0 70.29 1.90 0 2 0 73.49 1.60 -1 -2 0 6439.66 104.19 -1 -2 0 6357.26 104.59 1 2 0 6516.65 103.69 1 2 0 6360.26 104.39 -2 -2 0 29.50 1.40 -2 -2 0 30.60 1.40 2 2 0 29.40 1.30 2 2 0 29.70 1.50 -3 -2 0 -0.40 0.60 -3 -2 0 0.40 0.70 3 2 0 0.70 0.70 3 2 0 0.60 0.70 -4 -2 0 574.44 11.40 -4 -2 0 589.44 11.00 4 2 0 595.14 11.20 4 2 0 567.74 11.20 -5 -2 0 297.27 6.60 -5 -2 0 298.27 7.30 5 2 0 296.87 7.00 5 2 0 303.37 7.00 -6 -2 0 181.38 5.00 -6 -2 0 179.38 5.80 6 2 0 181.28 5.40 6 2 0 189.28 5.50 -7 -2 0 9.10 1.60 -7 -2 0 14.60 2.40 7 2 0 10.60 2.00 7 2 0 10.60 2.00 -8 -2 0 2.70 2.00 8 2 0 3.90 1.80 8 2 0 3.20 1.70 -9 -2 0 6.00 2.50 9 2 0 6.10 2.30 9 2 0 4.80 2.20 -10 -2 0 5.20 2.90 10 2 0 5.70 2.60 10 2 0 9.90 2.90 10 -3 0 -0.10 2.10 -10 3 0 2.10 2.30 9 -3 0 7.00 2.30 9 -3 0 2.70 1.70 -9 3 0 6.90 2.30 8 -3 0 71.19 3.50 8 -3 0 75.09 4.20 -8 3 0 66.49 4.20 7 -3 0 0.90 1.40 7 -3 0 0.40 1.10 -7 3 0 2.70 1.40 6 -3 0 213.98 6.10 -6 3 0 211.68 6.10 -6 3 0 214.88 5.50 5 -3 0 51.99 2.60 -5 3 0 46.40 2.10 -5 3 0 44.40 2.50 4 -3 0 63.99 2.60 -4 3 0 59.69 2.50 -4 3 0 61.69 2.20 3 -3 0 893.61 16.00 -3 3 0 905.21 15.60 -3 3 0 911.81 16.00 2 -3 0 1109.79 18.90 2 -3 0 1124.69 18.30 -2 3 0 1087.89 18.80 -2 3 0 1113.59 18.70 1 -3 0 123.79 2.80 1 -3 0 126.29 2.80 -1 3 0 124.99 2.90 -1 3 0 121.49 2.70 0 -3 0 68.59 1.80 0 -3 0 69.99 2.10 0 3 0 72.69 2.20 0 3 0 69.79 1.80 -1 -3 0 627.14 10.90 -1 -3 0 647.14 11.30 1 3 0 635.64 10.70 1 3 0 609.64 11.20 -2 -3 0 82.29 2.50 -2 -3 0 88.39 2.70 2 3 0 85.49 2.70 2 3 0 89.19 2.30 -3 -3 0 354.66 7.40 -3 -3 0 357.16 7.40 3 3 0 354.16 7.00 3 3 0 355.36 7.50 -4 -3 0 581.04 11.20 -4 -3 0 572.64 11.40 4 3 0 580.14 11.10 4 3 0 579.54 11.50 -5 -3 0 2.40 1.20 -5 -3 0 2.70 1.10 5 3 0 4.10 1.10 5 3 0 1.70 1.10 -6 -3 0 0.00 1.30 -6 -3 0 0.80 1.10 6 3 0 1.00 1.20 6 3 0 0.60 1.20 -7 -3 0 65.19 3.20 -7 -3 0 64.09 3.90 7 3 0 56.89 3.40 7 3 0 62.69 3.70 -8 -3 0 43.70 4.20 8 3 0 45.20 3.50 8 3 0 48.00 3.70 -9 -3 0 17.30 3.30 9 3 0 16.10 2.90 9 3 0 18.10 3.00 10 -4 0 15.90 3.20 -10 4 0 7.80 2.90 9 -4 0 41.90 3.20 9 -4 0 39.60 4.00 -9 4 0 38.10 3.90 8 -4 0 1.40 1.70 8 -4 0 2.40 1.30 -8 4 0 2.00 1.60 7 -4 0 84.19 4.10 -7 4 0 78.69 3.90 -7 4 0 79.59 3.30 6 -4 0 149.49 5.00 -6 4 0 146.89 4.30 -6 4 0 153.58 5.00 5 -4 0 287.07 7.10 -5 4 0 296.57 6.50 -5 4 0 293.17 7.10 4 -4 0 293.77 6.70 -4 4 0 284.77 6.60 -4 4 0 303.77 6.30 3 -4 0 324.67 6.00 3 -4 0 313.17 6.70 -3 4 0 318.37 6.70 -3 4 0 323.97 6.40 2 -4 0 0.40 0.50 2 -4 0 1.60 0.70 -2 4 0 0.60 0.60 -2 4 0 1.70 0.60 1 -4 0 531.05 9.40 1 -4 0 511.35 9.20 -1 4 0 509.45 9.10 -1 4 0 510.35 9.50 0 -4 0 674.53 12.20 0 -4 0 682.33 11.70 0 4 0 688.03 11.70 0 4 0 674.23 12.30 -1 -4 0 1796.42 30.40 -1 -4 0 1823.82 29.90 1 4 0 1777.02 30.40 1 4 0 1840.02 29.70 -2 -4 0 88.79 2.60 -2 -4 0 92.99 3.00 2 4 0 90.99 3.00 2 4 0 84.79 2.40 -3 -4 0 0.80 0.80 -3 -4 0 -0.40 0.70 3 4 0 0.70 0.90 3 4 0 0.00 0.70 -4 -4 0 202.78 5.40 -4 -4 0 211.88 5.50 4 4 0 215.88 5.10 4 4 0 209.28 5.60 -5 -4 0 341.37 8.10 -5 -4 0 333.47 7.80 5 4 0 325.17 8.10 5 4 0 337.77 7.60 -6 -4 0 549.45 11.80 -6 -4 0 575.84 12.50 6 4 0 575.94 11.90 6 4 0 548.95 12.30 -7 -4 0 91.79 4.00 -7 -4 0 93.99 4.70 7 4 0 101.69 4.70 7 4 0 99.49 4.30 -8 -4 0 -1.80 1.70 8 4 0 2.90 1.90 8 4 0 0.80 1.80 -9 -4 0 10.50 2.90 9 4 0 14.20 3.00 10 -5 0 -1.10 2.10 -10 5 0 1.20 2.10 9 -5 0 31.60 3.80 9 -5 0 35.90 3.20 -9 5 0 28.30 3.50 8 -5 0 34.30 3.40 -8 5 0 31.80 3.30 -8 5 0 33.40 2.80 7 -5 0 121.09 4.90 -7 5 0 114.79 4.10 -7 5 0 118.59 4.80 6 -5 0 36.90 3.00 -6 5 0 35.40 2.20 -6 5 0 41.40 2.70 5 -5 0 -0.30 0.90 -5 5 0 0.00 0.70 -5 5 0 -0.50 0.80 4 -5 0 677.53 11.60 4 -5 0 652.53 12.80 -4 5 0 644.74 12.70 -4 5 0 663.13 12.30 3 -5 0 267.97 6.00 3 -5 0 267.97 5.30 -3 5 0 268.27 5.90 -3 5 0 262.97 5.70 2 -5 0 1689.13 27.70 2 -5 0 1654.53 28.00 -2 5 0 1639.74 27.80 -2 5 0 1658.83 28.00 1 -5 0 364.16 7.00 1 -5 0 375.16 7.30 -1 5 0 366.56 6.90 -1 5 0 366.56 7.40 0 -5 0 0.50 0.80 0 -5 0 -0.70 0.50 0 5 0 -0.60 0.50 0 5 0 0.10 0.70 -1 -5 0 1187.98 21.00 -1 -5 0 1172.58 20.30 1 5 0 1221.38 21.10 1 5 0 1214.98 20.10 -2 -5 0 552.14 10.30 -2 -5 0 546.95 10.90 2 5 0 550.24 10.00 2 5 0 555.24 10.90 -3 -5 0 559.54 11.10 -3 -5 0 529.95 10.70 3 5 0 550.74 10.30 3 5 0 559.54 11.30 -4 -5 0 21.90 2.10 -4 -5 0 19.00 2.00 4 5 0 21.40 1.80 4 5 0 23.50 2.30 -5 -5 0 0.00 1.10 -5 -5 0 0.40 1.20 5 5 0 1.50 1.30 5 5 0 0.80 1.10 -6 -5 0 172.28 5.50 -6 -5 0 187.78 6.00 6 5 0 167.88 5.90 6 5 0 167.78 5.20 -7 -5 0 97.89 4.80 -7 -5 0 92.59 4.30 7 5 0 102.89 4.90 7 5 0 87.59 4.10 -8 -5 0 59.69 4.60 8 5 0 63.89 4.50 -9 -5 0 9.10 2.90 9 5 0 6.40 2.70 10 -6 0 21.10 3.50 -10 6 0 19.70 3.40 9 -6 0 13.80 2.90 -9 6 0 15.40 2.80 8 -6 0 8.10 2.20 -8 6 0 9.40 2.20 -8 6 0 9.10 1.80 7 -6 0 21.30 2.60 -7 6 0 22.90 2.30 -7 6 0 21.20 2.70 6 -6 0 380.46 9.40 -6 6 0 394.76 8.60 -6 6 0 391.46 9.30 5 -6 0 558.44 10.30 5 -6 0 569.94 11.90 -5 6 0 567.04 11.80 -5 6 0 586.04 11.30 4 -6 0 326.57 6.50 4 -6 0 323.37 7.50 -4 6 0 327.67 7.30 -4 6 0 327.87 7.10 3 -6 0 17.80 1.70 3 -6 0 18.40 1.40 -3 6 0 19.60 1.60 -3 6 0 19.40 1.50 2 -6 0 174.48 4.40 2 -6 0 178.08 4.30 -2 6 0 186.08 4.60 -2 6 0 175.78 4.20 1 -6 0 349.96 6.90 1 -6 0 341.97 7.20 -1 6 0 340.37 6.70 -1 6 0 341.07 7.30 0 -6 0 1234.98 21.70 0 6 0 1229.78 21.80 -1 -6 0 180.98 4.20 -1 -6 0 184.88 4.90 1 6 0 189.68 5.00 1 6 0 184.38 4.10 -2 -6 0 252.27 5.70 -2 -6 0 259.67 6.40 2 6 0 259.47 5.40 2 6 0 253.67 6.40 -3 -6 0 94.09 3.60 -3 -6 0 92.59 3.20 3 6 0 89.29 2.90 3 6 0 94.59 3.70 -4 -6 0 117.29 4.00 -4 -6 0 117.19 4.20 4 6 0 108.29 3.50 4 6 0 110.79 4.30 -5 -6 0 152.38 5.20 -5 -6 0 146.69 5.00 5 6 0 145.59 4.50 5 6 0 150.98 5.40 -6 -6 0 7.70 1.90 -6 -6 0 10.20 2.10 6 6 0 11.30 2.40 6 6 0 10.10 1.80 -7 -6 0 34.10 3.20 -7 -6 0 36.20 3.60 7 6 0 33.50 3.60 -8 -6 0 -0.50 1.90 8 6 0 -0.10 2.10 10 -7 0 3.60 2.50 -10 7 0 5.60 2.40 9 -7 0 9.50 2.60 -9 7 0 10.40 2.50 8 -7 0 37.20 3.80 -8 7 0 37.10 3.70 -8 7 0 41.20 2.90 7 -7 0 38.70 3.50 -7 7 0 32.40 3.10 -7 7 0 31.60 2.40 6 -7 0 0.40 1.20 -6 7 0 0.50 1.00 -6 7 0 0.40 1.20 5 -7 0 0.40 0.70 5 -7 0 1.30 1.10 -5 7 0 0.10 0.90 -5 7 0 1.20 1.00 4 -7 0 383.56 7.70 4 -7 0 388.46 8.70 -4 7 0 391.46 8.50 -4 7 0 384.46 8.30 3 -7 0 559.04 10.50 3 -7 0 550.04 11.00 -3 7 0 565.04 11.00 -3 7 0 535.45 10.70 2 -7 0 411.46 8.40 2 -7 0 415.56 8.50 -2 7 0 412.36 8.20 -2 7 0 415.46 8.70 1 -7 0 175.48 4.30 1 -7 0 185.98 4.80 -1 7 0 178.18 4.20 -1 7 0 178.28 4.90 0 -7 0 2.00 0.80 0 -7 0 1.50 1.00 0 7 0 0.60 0.60 0 7 0 -0.40 1.00 -1 -7 0 370.36 8.20 -1 -7 0 349.27 7.20 1 7 0 347.27 8.10 1 7 0 356.86 7.10 -2 -7 0 779.02 15.20 -2 -7 0 775.22 14.30 2 7 0 760.72 13.90 2 7 0 800.62 15.40 -3 -7 0 106.29 4.00 -3 -7 0 99.99 3.40 3 7 0 101.59 3.10 3 7 0 87.89 3.90 -4 -7 0 326.87 8.40 -4 -7 0 343.97 8.10 4 7 0 336.47 7.40 4 7 0 345.47 8.80 -5 -7 0 1.60 1.60 -5 -7 0 0.60 1.40 5 7 0 0.90 1.60 5 7 0 2.90 1.50 -6 -7 0 31.60 3.20 -6 -7 0 26.10 3.00 6 7 0 31.50 3.50 -7 -7 0 118.19 5.50 -7 -7 0 109.99 5.10 7 7 0 111.79 5.70 -8 -7 0 27.90 3.80 8 7 0 28.90 3.90 10 -8 0 8.60 2.80 -10 8 0 9.10 2.70 9 -8 0 15.80 3.10 -9 8 0 9.40 2.50 8 -8 0 4.30 2.00 -8 8 0 4.00 1.70 -8 8 0 3.90 1.80 7 -8 0 3.50 1.80 -7 8 0 4.80 1.80 -7 8 0 4.20 1.40 6 -8 0 12.80 2.20 -6 8 0 11.20 1.90 -6 8 0 12.70 1.80 5 -8 0 330.57 6.80 5 -8 0 305.87 8.00 -5 8 0 318.57 7.80 -5 8 0 328.67 7.60 4 -8 0 125.19 4.20 4 -8 0 122.29 3.60 -4 8 0 126.99 4.10 -4 8 0 120.69 4.00 3 -8 0 140.49 4.30 3 -8 0 152.78 4.20 -3 8 0 146.99 4.10 -3 8 0 145.19 4.40 2 -8 0 21.60 1.80 2 -8 0 23.20 2.00 -2 8 0 23.00 1.60 -2 8 0 22.30 2.10 1 -8 0 369.56 7.70 1 -8 0 373.46 8.30 -1 8 0 378.36 8.50 -1 8 0 374.46 7.60 0 -8 0 437.46 8.70 0 -8 0 457.05 9.70 0 8 0 461.55 9.90 0 8 0 440.56 8.70 -1 -8 0 724.53 14.30 -1 -8 0 713.73 13.30 1 8 0 714.73 13.00 1 8 0 712.83 14.40 -2 -8 0 27.00 1.90 -2 -8 0 33.00 2.70 2 8 0 27.30 1.70 2 8 0 26.60 2.60 -3 -8 0 6.50 1.70 -3 -8 0 9.00 1.40 3 8 0 7.10 1.90 3 8 0 6.50 1.20 -4 -8 0 44.40 2.80 -4 -8 0 43.00 3.20 4 8 0 39.50 3.50 -5 -8 0 192.18 6.50 -5 -8 0 199.98 6.20 5 8 0 189.08 6.70 -6 -8 0 74.79 4.30 -6 -8 0 81.29 4.50 6 8 0 73.39 4.70 -7 -8 0 19.90 3.00 -7 -8 0 19.60 2.90 7 8 0 18.20 3.30 -8 -8 0 4.70 2.50 8 8 0 0.80 2.40 10 -9 0 -3.30 2.10 -10 9 0 2.00 2.20 9 -9 0 11.30 2.70 -9 9 0 14.00 2.80 8 -9 0 53.59 4.10 -8 9 0 65.69 3.70 -8 9 0 63.29 4.20 7 -9 0 54.89 3.80 -7 9 0 49.80 3.10 -7 9 0 46.20 3.50 6 -9 0 86.59 4.30 -6 9 0 92.69 4.20 -6 9 0 96.29 3.90 5 -9 0 6.30 1.60 5 -9 0 4.60 1.20 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4 819.62 15.10 -2 -5 4 810.02 14.80 1 5 -4 713.23 13.00 -1 -5 4 720.13 13.30 -1 -5 4 714.03 13.00 0 5 -4 87.19 2.60 0 -5 4 91.19 2.10 0 -5 4 90.69 2.80 -1 5 -4 1152.58 20.70 -1 5 -4 1184.78 20.00 1 -5 4 1193.68 20.00 1 -5 4 1202.08 20.50 -2 5 -4 729.73 12.50 -2 5 -4 730.73 13.70 2 -5 4 744.83 13.30 2 -5 4 714.93 13.20 -3 5 -4 515.75 10.20 3 -5 4 484.95 9.90 3 -5 4 492.25 9.60 -4 5 -4 192.78 5.40 4 -5 4 201.58 4.80 4 -5 4 197.68 5.40 -5 5 -4 2.60 0.70 -5 5 -4 2.90 1.30 5 -5 4 3.90 1.30 5 -5 4 4.80 1.10 -6 5 -4 2.30 1.50 6 -5 4 2.10 0.80 6 -5 4 1.60 1.40 6 -5 4 3.50 1.20 -7 5 -4 112.39 5.00 -7 5 -4 111.49 3.70 7 -5 4 112.09 5.00 -8 5 -4 51.49 4.40 8 -5 4 48.20 4.30 -9 5 -4 21.60 3.50 9 -5 4 19.40 3.20 -10 5 -4 6.40 2.80 10 -5 4 5.60 2.80 9 4 -4 24.60 3.50 -9 -4 4 18.80 3.30 8 4 -4 1.60 1.80 -8 -4 4 1.90 2.00 7 4 -4 71.59 3.30 7 4 -4 84.99 4.30 -7 -4 4 74.99 4.30 6 4 -4 544.65 10.70 6 4 -4 531.25 11.90 -6 -4 4 526.35 12.00 -6 -4 4 519.95 10.50 5 4 -4 683.93 14.00 5 4 -4 696.33 12.70 -5 -4 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47.80 2.00 -3 8 -5 46.30 2.80 3 -8 5 50.99 2.50 3 -8 5 44.20 2.40 -4 8 -5 199.58 4.60 -4 8 -5 203.98 6.10 4 -8 5 210.28 5.50 4 -8 5 200.08 5.70 -5 8 -5 76.49 3.80 5 -8 5 71.39 3.20 5 -8 5 79.79 3.70 -6 8 -5 8.60 2.00 6 -8 5 10.80 1.70 6 -8 5 7.50 1.90 -7 8 -5 99.39 5.00 7 -8 5 106.59 5.00 -8 8 -5 59.29 5.10 8 -8 5 63.09 4.40 -9 8 -5 102.69 6.00 9 -8 5 103.69 5.80 9 7 -5 20.00 3.60 -9 -7 5 20.50 3.50 8 7 -5 30.60 3.70 -8 -7 5 29.90 3.70 7 7 -5 8.30 2.40 -7 -7 5 10.70 2.60 6 7 -5 4.10 1.80 -6 -7 5 4.60 1.40 -6 -7 5 4.50 1.80 5 7 -5 30.80 3.00 -5 -7 5 36.50 2.60 -5 -7 5 37.70 3.30 4 7 -5 27.10 2.70 -4 -7 5 31.70 2.50 -4 -7 5 24.20 2.50 3 7 -5 15.70 1.90 -3 -7 5 13.20 1.70 -3 -7 5 17.80 2.10 2 7 -5 2.70 1.00 -2 -7 5 2.90 1.10 -2 -7 5 2.50 1.00 1 7 -5 5.00 1.20 -1 -7 5 4.70 1.10 -1 -7 5 4.80 1.30 0 7 -5 15.50 1.80 0 7 -5 16.70 1.60 0 -7 5 18.00 1.80 0 -7 5 15.00 0.90 -1 7 -5 39.60 2.00 -1 7 -5 41.90 2.40 1 -7 5 40.70 2.20 1 -7 5 40.80 1.70 -2 7 -5 9.20 1.10 -2 7 -5 10.80 1.70 2 -7 5 10.60 1.30 2 -7 5 8.00 1.30 -3 7 -5 45.20 2.60 -3 7 -5 49.99 1.80 3 -7 5 47.70 2.40 3 -7 5 47.50 2.40 -4 7 -5 2.10 1.20 4 -7 5 -0.50 0.90 4 -7 5 0.90 0.90 -5 7 -5 11.00 2.00 5 -7 5 13.30 1.70 5 -7 5 10.70 1.90 -6 7 -5 87.89 4.40 6 -7 5 85.59 4.20 6 -7 5 93.69 3.60 -7 7 -5 16.40 2.60 7 -7 5 17.70 2.70 -8 7 -5 71.09 4.70 8 -7 5 78.99 4.70 -9 7 -5 3.90 2.40 9 -7 5 3.90 2.40 9 6 -5 -0.30 2.40 -9 -6 5 2.20 2.50 8 6 -5 20.80 3.30 -8 -6 5 36.10 4.10 7 6 -5 88.69 4.80 -7 -6 5 86.59 4.80 6 6 -5 40.10 3.60 -6 -6 5 47.10 2.70 -6 -6 5 42.70 3.70 5 6 -5 11.30 2.00 -5 -6 5 11.60 2.00 -5 -6 5 13.60 1.70 4 6 -5 -1.10 1.00 -4 -6 5 1.90 1.20 -4 -6 5 0.90 0.90 3 6 -5 4.50 1.30 -3 -6 5 2.60 1.10 -3 -6 5 3.70 1.10 2 6 -5 25.80 1.90 -2 -6 5 27.10 1.90 -2 -6 5 24.20 1.70 1 6 -5 0.50 0.80 -1 -6 5 0.50 0.80 -1 -6 5 -0.40 0.70 0 6 -5 6.70 1.00 0 6 -5 6.70 1.20 0 -6 5 5.10 1.10 0 -6 5 6.60 0.70 -1 6 -5 11.80 1.50 -1 6 -5 10.00 1.10 1 -6 5 11.30 1.10 1 -6 5 10.40 1.40 -2 6 -5 46.80 2.40 -2 6 -5 49.10 1.70 2 -6 5 49.99 2.30 2 -6 5 49.90 2.10 -3 6 -5 7.90 1.40 3 -6 5 7.50 1.30 3 -6 5 5.90 1.10 -4 6 -5 138.99 4.60 4 -6 5 132.39 4.40 4 -6 5 133.49 4.00 -5 6 -5 126.39 4.80 5 -6 5 136.39 4.80 5 -6 5 134.89 4.10 -6 6 -5 84.69 4.20 6 -6 5 86.19 4.10 6 -6 5 78.29 3.30 -7 6 -5 2.60 1.90 7 -6 5 1.40 1.50 -8 6 -5 77.19 4.80 8 -6 5 90.89 5.00 -9 6 -5 49.20 4.80 9 -6 5 48.40 4.70 9 5 -5 37.10 4.10 -9 -5 5 40.50 4.60 8 5 -5 26.50 3.50 -8 -5 5 35.50 3.90 7 5 -5 9.50 2.20 -7 -5 5 7.40 2.10 6 5 -5 2.60 1.40 -6 -5 5 0.40 1.50 -6 -5 5 1.80 1.00 5 5 -5 88.49 2.90 5 5 -5 96.69 4.10 -5 -5 5 96.59 4.10 -5 -5 5 97.89 3.30 4 5 -5 49.70 2.80 4 5 -5 53.39 1.80 -4 -5 5 53.69 2.80 -4 -5 5 55.19 2.40 3 5 -5 36.40 2.20 -3 -5 5 31.60 2.10 -3 -5 5 40.40 2.00 2 5 -5 -0.10 0.80 -2 -5 5 0.00 0.70 -2 -5 5 -0.50 0.70 1 5 -5 0.80 0.70 -1 -5 5 1.60 0.80 -1 -5 5 0.70 0.80 0 5 -5 10.20 1.00 0 5 -5 8.20 1.20 0 -5 5 8.50 0.80 0 -5 5 11.10 1.30 -1 5 -5 123.79 2.90 -1 5 -5 124.59 3.70 1 -5 5 115.59 3.00 1 -5 5 119.69 3.40 -2 5 -5 16.30 1.70 2 -5 5 13.80 1.40 2 -5 5 20.50 1.60 -3 5 -5 26.50 2.20 3 -5 5 25.30 2.00 3 -5 5 23.40 2.00 -4 5 -5 4.00 1.30 4 -5 5 4.20 1.20 4 -5 5 3.20 1.00 -5 5 -5 38.90 2.70 5 -5 5 35.70 2.60 5 -5 5 39.00 2.30 -6 5 -5 140.59 5.30 6 -5 5 140.79 4.30 6 -5 5 138.89 5.20 -7 5 -5 114.79 5.10 -7 5 -5 107.99 3.80 7 -5 5 107.39 5.00 -8 5 -5 32.70 3.80 8 -5 5 26.60 3.40 -9 5 -5 1.50 2.30 9 -5 5 4.60 2.50 9 4 -5 1.10 2.00 -9 -4 5 2.20 2.40 8 4 -5 71.49 4.40 -8 -4 5 59.89 4.40 7 4 -5 102.09 4.70 -7 -4 5 99.49 4.80 6 4 -5 129.39 4.00 6 4 -5 146.69 5.20 -6 -4 5 133.79 5.10 -6 -4 5 138.89 4.00 5 4 -5 38.90 1.90 5 4 -5 40.10 2.70 -5 -4 5 40.70 2.70 -5 -4 5 42.20 2.10 4 4 -5 -0.50 0.90 4 4 -5 0.80 0.70 -4 -4 5 1.90 0.80 -4 -4 5 2.10 1.00 3 4 -5 37.50 1.30 3 4 -5 38.30 2.20 -3 -4 5 37.70 2.10 -3 -4 5 41.60 1.80 2 4 -5 14.10 1.50 -2 -4 5 14.70 1.60 -2 -4 5 12.00 1.20 1 4 -5 34.10 1.60 -1 -4 5 36.50 1.70 -1 -4 5 35.40 1.20 -1 -4 5 32.20 1.80 0 4 -5 3.30 0.60 0 4 -5 2.80 0.90 0 -4 5 5.70 0.90 0 -4 5 4.30 0.60 -1 4 -5 16.10 1.50 1 -4 5 17.60 1.20 1 -4 5 16.70 1.50 -2 4 -5 2.30 0.90 2 -4 5 0.70 0.80 2 -4 5 3.30 0.90 -3 4 -5 75.59 3.00 3 -4 5 76.59 2.90 3 -4 5 77.39 2.70 -4 4 -5 75.49 3.20 4 -4 5 78.89 3.20 4 -4 5 73.09 2.80 -5 4 -5 146.19 4.90 5 -4 5 143.09 4.90 5 -4 5 144.99 4.20 -6 4 -5 -0.10 1.40 -6 4 -5 -0.20 0.90 6 -4 5 -0.10 1.30 -7 4 -5 1.70 1.70 -7 4 -5 -0.90 0.90 7 -4 5 -0.50 1.70 -8 4 -5 63.59 4.50 8 -4 5 72.09 4.60 -9 4 -5 80.09 5.30 9 -4 5 65.49 4.80 10 3 -5 40.00 4.40 -10 -3 5 43.20 4.80 9 3 -5 92.89 5.20 -9 -3 5 100.59 5.70 8 3 -5 20.50 2.80 8 3 -5 18.40 2.60 -8 -3 5 11.10 2.50 7 3 -5 3.90 1.40 7 3 -5 3.70 1.60 -7 -3 5 3.00 1.60 6 3 -5 19.90 1.90 6 3 -5 20.60 2.40 -6 -3 5 23.40 2.60 -6 -3 5 21.50 1.50 5 3 -5 37.50 2.00 5 3 -5 30.70 2.40 -5 -3 5 31.80 2.40 -5 -3 5 37.90 1.70 4 3 -5 174.68 4.10 4 3 -5 174.78 4.90 -4 -3 5 172.28 5.00 -4 -3 5 176.38 4.10 3 3 -5 26.60 1.80 3 3 -5 25.70 1.20 -3 -3 5 24.70 1.80 -3 -3 5 27.80 1.40 2 3 -5 18.50 1.50 2 3 -5 15.80 0.90 -2 -3 5 17.00 1.20 -2 -3 5 19.30 1.60 1 3 -5 3.50 0.70 -1 -3 5 6.30 1.10 -1 -3 5 8.10 1.00 -1 -3 5 5.00 0.70 0 3 -5 0.40 0.40 0 3 -5 0.40 0.60 0 -3 5 -0.10 0.50 0 -3 5 0.10 0.50 -1 3 -5 17.90 1.60 1 -3 5 17.90 1.40 1 -3 5 18.20 1.30 -2 3 -5 145.99 4.00 2 -3 5 155.08 4.00 2 -3 5 150.58 3.90 -3 3 -5 -0.60 0.70 3 -3 5 0.30 0.80 3 -3 5 0.00 0.70 -4 3 -5 1.30 1.00 4 -3 5 2.20 0.90 4 -3 5 2.70 1.10 -5 3 -5 106.29 4.10 -5 3 -5 114.99 3.60 5 -3 5 102.89 4.20 -6 3 -5 82.59 4.00 -6 3 -5 79.09 3.20 6 -3 5 67.19 3.80 -7 3 -5 142.09 5.70 -7 3 -5 137.99 4.50 7 -3 5 139.89 5.60 -8 3 -5 7.40 2.30 8 -3 5 9.10 2.40 -9 3 -5 9.90 2.80 9 -3 5 9.00 2.80 10 2 -5 13.90 3.10 -10 -2 5 15.90 3.50 9 2 -5 -1.80 1.70 9 2 -5 -0.50 1.60 -9 -2 5 -0.30 2.00 8 2 -5 28.60 2.80 8 2 -5 35.90 3.40 -8 -2 5 27.70 3.20 7 2 -5 145.19 4.80 7 2 -5 161.88 5.60 -7 -2 5 148.19 5.60 6 2 -5 107.79 3.70 6 2 -5 114.09 4.30 -6 -2 5 101.29 4.20 5 2 -5 29.70 1.90 5 2 -5 33.20 2.60 -5 -2 5 30.30 2.30 4 2 -5 1.10 0.70 4 2 -5 0.60 0.90 -4 -2 5 -0.50 0.50 -4 -2 5 -0.20 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9.90 2.10 6 1 -5 19.40 2.20 6 1 -5 19.40 2.00 -6 -1 5 18.40 2.20 5 1 -5 55.39 2.80 5 1 -5 61.59 2.50 -5 -1 5 61.99 2.90 4 1 -5 162.68 4.10 -4 -1 5 166.08 4.60 -4 -1 5 168.18 4.60 3 1 -5 51.69 1.90 -3 -1 5 53.59 1.60 -3 -1 5 49.40 2.20 -3 -1 5 52.39 2.20 -2 -1 5 1.30 0.70 -2 -1 5 2.30 0.70 -2 -1 5 2.50 0.60 -1 -1 5 3.80 0.70 -1 -1 5 3.80 0.70 -1 -1 5 5.40 0.90 -1 -1 5 4.00 0.80 0 1 -5 2.00 0.70 0 -1 5 2.30 0.70 0 -1 5 1.80 0.50 0 -1 5 1.10 0.60 -1 1 -5 13.20 1.10 1 -1 5 18.00 1.50 1 -1 5 14.20 1.30 -2 1 -5 93.29 2.80 2 -1 5 97.09 3.00 2 -1 5 100.69 3.10 -3 1 -5 27.70 1.80 -3 1 -5 26.50 1.70 3 -1 5 26.80 2.00 -4 1 -5 4.10 1.20 -4 1 -5 6.10 1.20 4 -1 5 5.40 1.40 4 -1 5 9.10 1.00 -5 1 -5 46.10 2.80 -5 1 -5 46.40 2.50 5 -1 5 51.49 3.00 5 -1 5 46.50 2.10 -6 1 -5 91.59 4.20 -6 1 -5 93.69 3.60 6 -1 5 101.89 4.50 6 -1 5 89.99 3.20 -7 1 -5 50.49 3.80 -7 1 -5 55.59 3.10 7 -1 5 49.00 3.70 -8 1 -5 59.29 4.50 8 -1 5 62.79 4.50 -9 1 -5 2.20 2.40 9 -1 5 1.00 2.30 10 0 -5 31.70 3.80 10 0 -5 26.40 3.50 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264.47 6.70 4 7 -6 117.29 4.60 -4 -7 6 127.49 4.20 -4 -7 6 127.29 4.70 3 7 -6 33.30 2.70 -3 -7 6 32.30 2.10 -3 -7 6 29.10 2.50 2 7 -6 123.29 4.10 -2 -7 6 127.99 4.00 -2 -7 6 129.79 4.30 1 7 -6 531.05 10.70 -1 -7 6 544.25 11.30 -1 -7 6 531.55 10.80 0 7 -6 584.74 11.90 0 7 -6 581.34 11.10 0 -7 6 588.84 11.50 0 -7 6 570.04 10.20 -1 7 -6 414.36 9.00 -1 7 -6 395.76 8.00 1 -7 6 400.46 8.60 1 -7 6 402.66 7.80 -2 7 -6 25.70 1.40 -2 7 -6 30.30 2.20 2 -7 6 24.40 2.00 2 -7 6 25.80 1.70 -3 7 -6 18.40 2.10 3 -7 6 15.40 1.70 3 -7 6 17.60 1.80 -4 7 -6 72.79 3.50 4 -7 6 68.19 3.20 4 -7 6 65.99 3.00 -5 7 -6 221.58 6.60 5 -7 6 208.08 6.30 5 -7 6 191.98 5.60 -6 7 -6 41.70 3.80 6 -7 6 41.70 3.60 6 -7 6 45.80 2.80 -7 7 -6 5.80 2.10 7 -7 6 4.00 1.90 7 -7 6 5.70 1.60 -8 7 -6 0.40 2.00 8 -7 6 1.20 1.90 -9 7 -6 3.30 2.50 9 -7 6 3.00 2.40 9 6 -6 24.30 3.70 -9 -6 6 26.50 4.00 8 6 -6 31.00 3.80 -8 -6 6 28.40 3.60 7 6 -6 92.29 4.90 -7 -6 6 93.59 5.00 6 6 -6 110.79 4.90 -6 -6 6 104.79 3.80 -6 -6 6 103.89 4.80 5 6 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63.39 4.60 7 -5 9 46.80 4.40 -8 5 -9 29.70 4.00 8 -5 9 30.10 4.00 9 4 -9 -0.20 2.00 -9 -4 9 3.60 2.50 8 4 -9 32.90 3.80 -8 -4 9 38.50 4.20 7 4 -9 106.09 5.20 -7 -4 9 114.09 5.20 6 4 -9 107.59 4.80 -6 -4 9 108.79 4.80 -6 -4 9 108.49 4.50 5 4 -9 84.19 3.90 5 4 -9 83.09 3.00 -5 -4 9 76.99 2.90 -5 -4 9 84.89 4.00 4 4 -9 3.60 1.30 4 4 -9 3.90 1.00 -4 -4 9 4.30 1.40 -4 -4 9 4.10 1.00 3 4 -9 42.80 2.00 3 4 -9 41.60 2.50 -3 -4 9 46.10 2.70 -3 -4 9 41.80 2.20 2 4 -9 31.00 1.90 -2 -4 9 31.10 2.60 -2 -4 9 29.30 1.70 -2 -4 9 28.70 1.90 1 4 -9 35.60 1.80 -1 -4 9 33.70 2.30 -1 -4 9 40.80 2.20 -1 -4 9 35.60 1.90 0 4 -9 3.40 0.80 0 4 -9 3.00 1.10 0 -4 9 2.50 1.00 0 -4 9 4.20 1.00 -1 4 -9 3.10 1.10 1 -4 9 3.10 1.00 1 -4 9 2.80 1.10 -2 4 -9 0.60 1.00 2 -4 9 -0.20 0.90 2 -4 9 -1.00 0.90 -3 4 -9 13.60 1.90 3 -4 9 15.80 2.00 3 -4 9 13.40 1.90 -4 4 -9 74.19 3.70 4 -4 9 78.79 3.60 4 -4 9 72.39 3.70 -5 4 -9 38.80 3.40 5 -4 9 43.10 3.70 -6 4 -9 0.20 1.40 -6 4 -9 0.60 1.70 6 -4 9 -1.00 1.50 -7 4 -9 1.20 1.40 -7 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2.20 -3 -8 11 14.70 2.50 2 8 -11 5.80 1.50 -2 -8 11 4.70 1.50 -2 -8 11 3.90 1.60 1 8 -11 1.00 1.50 1 8 -11 2.30 1.20 -1 -8 11 1.10 0.90 -1 -8 11 1.30 1.20 0 8 -11 5.50 1.20 0 8 -11 6.00 1.80 0 -8 11 5.30 1.20 0 -8 11 3.10 1.40 -1 8 -11 11.50 2.20 1 -8 11 9.30 1.50 1 -8 11 8.70 1.80 -2 8 -11 4.80 1.80 2 -8 11 7.50 1.60 2 -8 11 4.90 1.60 -3 8 -11 0.40 1.50 3 -8 11 -0.20 1.40 3 -8 11 1.00 1.30 -4 8 -11 0.10 1.70 4 -8 11 0.40 1.60 4 -8 11 0.70 1.50 -5 8 -11 20.40 3.20 5 -8 11 24.60 3.10 5 -8 11 30.20 3.20 -6 8 -11 12.40 2.90 6 -8 11 11.00 2.70 6 -8 11 14.40 2.70 -7 8 -11 38.30 4.70 7 -8 11 38.30 4.20 7 -8 11 37.80 3.70 8 7 -11 18.30 3.40 -8 -7 11 22.30 3.70 7 7 -11 23.80 3.60 -7 -7 11 34.60 4.00 6 7 -11 42.90 4.00 -6 -7 11 35.90 2.80 -6 -7 11 39.20 4.00 5 7 -11 5.70 1.90 -5 -7 11 5.00 1.90 -5 -7 11 7.90 1.70 4 7 -11 -0.60 1.40 -4 -7 11 2.00 1.20 -4 -7 11 0.40 1.40 3 7 -11 5.50 1.50 -3 -7 11 2.80 1.60 -3 -7 11 2.60 1.30 2 7 -11 22.10 2.20 -2 -7 11 20.40 1.60 -2 -7 11 14.40 2.30 -2 -7 11 18.90 2.20 1 7 -11 -0.20 0.90 1 7 -11 -0.80 1.30 -1 -7 11 0.10 1.00 -1 -7 11 0.20 0.80 0 7 -11 1.40 1.40 0 7 -11 -1.90 0.70 0 -7 11 -0.80 1.00 0 -7 11 -1.40 0.80 -1 7 -11 2.20 1.40 1 -7 11 0.10 1.20 1 -7 11 3.80 1.20 -2 7 -11 0.70 1.40 2 -7 11 -1.40 1.20 2 -7 11 -0.30 1.10 -3 7 -11 15.30 2.50 3 -7 11 12.90 2.20 3 -7 11 16.30 2.20 -4 7 -11 3.60 1.90 4 -7 11 9.20 2.10 4 -7 11 7.00 2.10 -5 7 -11 161.58 6.50 5 -7 11 161.78 6.20 5 -7 11 171.08 6.10 -6 7 -11 5.70 2.40 6 -7 11 3.00 1.90 6 -7 11 5.30 2.10 -7 7 -11 2.20 1.80 -7 7 -11 1.90 2.50 7 -7 11 3.70 2.30 -8 7 -11 71.59 6.20 9 6 -11 31.60 4.30 -9 -6 11 42.80 4.90 8 6 -11 30.60 3.90 -8 -6 11 31.80 4.00 7 6 -11 12.90 2.90 -7 -6 11 10.40 2.40 6 6 -11 1.60 1.90 -6 -6 11 0.40 1.70 5 6 -11 31.40 3.30 -5 -6 11 28.50 3.20 -5 -6 11 27.80 2.40 4 6 -11 80.69 4.00 -4 -6 11 77.69 3.40 -4 -6 11 83.99 4.20 3 6 -11 21.00 2.30 -3 -6 11 21.60 2.10 -3 -6 11 16.40 2.40 2 6 -11 2.20 1.10 -2 -6 11 2.10 1.40 -2 -6 11 0.30 1.00 -2 -6 11 1.60 0.90 1 6 -11 5.10 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4.00 6 -10 14 11.90 3.00 6 -10 14 11.90 2.90 7 9 -14 4.20 2.70 -7 -9 14 7.20 3.00 6 9 -14 34.30 4.10 -6 -9 14 32.80 4.00 5 9 -14 26.60 3.50 -5 -9 14 24.10 3.40 -5 -9 14 28.70 3.00 4 9 -14 10.60 2.60 -4 -9 14 17.40 3.20 -4 -9 14 18.10 2.50 3 9 -14 3.20 1.90 -3 -9 14 3.40 1.70 -3 -9 14 7.20 2.30 2 9 -14 16.70 2.30 2 9 -14 16.60 3.00 -2 -9 14 14.80 2.30 1 9 -14 102.79 5.30 -1 -9 14 99.49 4.70 0 9 -14 222.48 7.70 0 -9 14 218.28 7.10 -1 9 -14 62.39 4.40 1 -9 14 62.49 3.40 1 -9 14 55.99 3.90 -2 9 -14 6.60 2.40 2 -9 14 9.50 2.10 2 -9 14 6.50 2.10 -3 9 -14 4.10 2.40 3 -9 14 3.80 2.20 3 -9 14 3.30 1.90 -4 9 -14 72.19 5.10 4 -9 14 61.79 4.20 4 -9 14 63.19 4.60 -5 9 -14 65.09 5.50 5 -9 14 62.69 4.70 5 -9 14 56.39 4.80 -6 9 -14 42.40 5.00 6 -9 14 38.40 4.30 6 -9 14 33.60 4.10 7 8 -14 49.50 4.90 -7 -8 14 44.70 4.60 6 8 -14 7.60 2.70 -6 -8 14 7.30 2.60 5 8 -14 1.00 2.00 -5 -8 14 2.90 1.60 -5 -8 14 1.70 2.10 4 8 -14 25.70 3.20 -4 -8 14 15.80 3.00 -4 -8 14 19.90 2.50 3 8 -14 130.19 5.00 -3 -8 14 123.69 5.80 -3 -8 14 128.39 5.00 2 8 -14 171.88 5.40 -2 -8 14 168.18 5.90 1 8 -14 88.39 4.80 -1 -8 14 78.49 4.20 0 8 -14 -0.30 1.70 0 -8 14 1.70 1.60 0 -8 14 -0.20 1.20 -1 8 -14 51.99 4.30 1 -8 14 48.50 3.10 1 -8 14 53.09 3.60 -2 8 -14 74.69 4.70 2 -8 14 74.59 4.40 2 -8 14 89.29 4.20 -3 8 -14 93.29 5.20 3 -8 14 85.69 4.80 3 -8 14 89.49 4.60 -4 8 -14 80.39 5.30 4 -8 14 85.69 5.00 4 -8 14 86.29 4.80 -5 8 -14 -0.40 2.30 5 -8 14 -2.30 1.80 5 -8 14 -0.60 2.00 -6 8 -14 11.10 3.20 6 -8 14 9.30 2.90 6 -8 14 5.70 2.80 7 7 -14 0.90 2.40 -7 -7 14 -0.60 2.00 6 7 -14 42.80 4.30 -6 -7 14 40.10 4.30 5 7 -14 117.09 5.50 -5 -7 14 101.39 5.50 -5 -7 14 106.59 4.50 4 7 -14 33.20 3.40 -4 -7 14 33.10 3.90 -4 -7 14 35.20 3.00 3 7 -14 3.00 1.60 -3 -7 14 3.00 1.90 -3 -7 14 2.50 1.50 2 7 -14 17.20 2.10 -2 -7 14 23.50 2.60 1 7 -14 173.48 6.40 -1 -7 14 177.68 5.40 -1 -7 14 176.38 6.00 0 7 -14 379.36 10.10 0 -7 14 370.96 9.50 0 -7 14 377.56 9.00 -1 7 -14 112.69 5.20 1 -7 14 118.19 4.70 1 -7 14 123.09 5.10 -2 7 -14 10.60 2.40 2 -7 14 9.80 2.20 2 -7 14 12.00 2.20 -3 7 -14 4.20 2.20 3 -7 14 3.70 1.80 3 -7 14 1.00 1.80 -4 7 -14 39.40 4.20 4 -7 14 39.70 4.00 4 -7 14 47.90 4.20 -5 7 -14 81.89 5.40 5 -7 14 67.89 4.80 5 -7 14 61.19 4.50 -6 7 -14 40.40 4.70 -6 7 -14 36.00 3.90 6 -7 14 34.80 4.40 8 6 -14 17.30 3.50 -8 -6 14 18.30 3.40 7 6 -14 30.30 3.90 -7 -6 14 30.80 4.00 6 6 -14 55.59 4.70 -6 -6 14 69.09 4.80 5 6 -14 -0.20 1.80 -5 -6 14 -0.80 1.20 -5 -6 14 0.50 1.70 4 6 -14 55.09 3.70 -4 -6 14 53.29 4.00 -4 -6 14 57.69 3.30 3 6 -14 93.09 4.20 -3 -6 14 92.69 4.10 -3 -6 14 88.19 4.80 2 6 -14 142.29 4.80 -2 -6 14 147.29 4.90 -2 -6 14 147.49 5.20 1 6 -14 13.10 2.80 1 6 -14 19.00 2.60 -1 -6 14 15.60 2.20 -1 -6 14 14.90 2.20 0 6 -14 11.00 2.30 0 -6 14 9.80 1.90 0 -6 14 7.90 2.00 -1 6 -14 137.19 5.50 1 -6 14 137.39 5.40 1 -6 14 140.99 5.20 -2 6 -14 206.88 6.90 2 -6 14 209.48 6.90 2 -6 14 197.38 6.60 -3 6 -14 157.28 6.20 3 -6 14 148.49 6.00 3 -6 14 156.88 6.10 -4 6 -14 97.89 5.30 4 -6 14 86.99 5.00 4 -6 14 93.89 5.00 -5 6 -14 8.30 2.70 5 -6 14 5.70 2.30 -6 6 -14 13.90 3.00 -6 6 -14 9.20 3.00 6 -6 14 4.80 2.60 8 5 -14 -0.50 2.50 -8 -5 14 0.30 2.30 7 5 -14 7.50 2.70 -7 -5 14 6.80 2.50 6 5 -14 60.19 4.40 -6 -5 14 59.59 5.00 5 5 -14 80.79 4.50 -5 -5 14 76.59 4.70 -5 -5 14 79.79 3.70 4 5 -14 63.69 3.80 -4 -5 14 70.19 4.40 -4 -5 14 79.09 3.60 3 5 -14 31.70 2.80 -3 -5 14 30.50 2.70 -3 -5 14 29.80 3.40 -3 -5 14 30.60 2.80 2 5 -14 5.50 1.40 -2 -5 14 5.70 1.70 -2 -5 14 5.70 1.70 1 5 -14 117.49 4.00 1 5 -14 114.99 4.90 -1 -5 14 117.39 4.70 -1 -5 14 122.29 4.50 0 5 -14 231.78 7.10 0 -5 14 225.78 6.70 0 -5 14 232.78 6.90 -1 5 -14 220.38 6.90 1 -5 14 224.68 6.80 1 -5 14 208.48 6.80 -2 5 -14 3.40 1.90 2 -5 14 2.10 1.60 2 -5 14 4.00 1.70 -3 5 -14 35.90 3.60 3 -5 14 32.40 3.40 3 -5 14 36.20 3.50 -4 5 -14 72.79 4.70 4 -5 14 81.19 4.80 -5 5 -14 116.39 5.70 -5 5 -14 114.39 5.90 5 -5 14 111.99 5.90 -6 5 -14 66.79 4.90 -6 5 -14 63.29 5.50 6 -5 14 67.89 5.20 8 4 -14 6.50 2.80 -8 -4 14 7.00 2.70 7 4 -14 9.90 2.70 -7 -4 14 13.90 2.90 6 4 -14 6.20 2.20 -6 -4 14 7.10 2.30 5 4 -14 -1.30 1.50 -5 -4 14 2.50 1.90 -5 -4 14 2.00 1.30 4 4 -14 55.89 3.30 4 4 -14 55.99 3.60 -4 -4 14 57.89 4.00 -4 -4 14 55.79 3.20 3 4 -14 153.08 5.20 -3 -4 14 152.98 5.10 -3 -4 14 156.28 5.20 -3 -4 14 153.38 5.90 2 4 -14 165.28 5.10 -2 -4 14 160.18 5.40 -2 -4 14 170.98 5.60 1 4 -14 128.99 5.00 -1 -4 14 141.39 5.10 -1 -4 14 139.29 5.00 0 4 -14 4.20 1.70 0 -4 14 3.50 1.60 0 -4 14 4.90 1.80 -1 4 -14 12.10 2.10 1 -4 14 9.80 2.10 1 -4 14 9.80 2.10 -2 4 -14 149.59 5.50 2 -4 14 147.79 5.70 2 -4 14 137.69 5.60 -3 4 -14 176.68 6.30 3 -4 14 169.88 6.40 3 -4 14 170.48 6.50 -4 4 -14 44.30 3.90 -4 4 -14 45.00 4.00 4 -4 14 43.90 4.20 -5 4 -14 9.30 2.60 -5 4 -14 5.20 2.40 5 -4 14 14.40 3.00 -6 4 -14 18.30 3.40 -6 4 -14 14.80 3.10 6 -4 14 18.00 3.50 8 3 -14 7.10 2.80 -8 -3 14 7.10 2.70 7 3 -14 7.40 2.50 -7 -3 14 11.60 2.70 6 3 -14 16.90 2.90 -6 -3 14 12.40 2.60 5 3 -14 106.19 4.40 -5 -3 14 106.69 4.00 -5 -3 14 112.09 5.20 4 3 -14 46.30 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2.20 -4 -1 19 -2.50 1.70 3 1 -19 9.50 2.60 -3 -1 19 5.30 2.60 2 1 -19 25.10 3.40 -2 -1 19 21.70 3.60 1 1 -19 17.10 3.20 -1 -1 19 19.00 3.50 0 1 -19 8.70 2.90 0 -1 19 4.30 2.60 -1 1 -19 -2.00 2.40 1 -1 19 -2.70 2.20 5 0 -19 25.10 3.90 -5 0 19 28.90 3.70 -4 0 19 42.60 4.70 -4 0 19 42.80 4.00 3 0 -19 18.60 3.10 -3 0 19 20.90 3.70 2 0 -19 2.40 2.40 -2 0 19 0.60 2.40 1 0 -19 4.70 2.60 -1 0 19 -2.10 2.20 0 0 -19 7.40 2.90 0 0 19 2.00 2.70 5 -1 -19 11.70 3.30 -5 1 19 11.20 3.00 -4 1 19 2.10 2.40 -4 1 19 0.40 2.00 3 -1 -19 12.60 2.80 -3 1 19 5.80 2.90 2 -1 -19 13.10 3.00 -2 1 19 19.70 3.70 1 -1 -19 21.30 3.60 -1 1 19 13.30 3.60 0 -1 -19 6.30 2.90 0 1 19 6.30 2.90 -4 2 19 29.70 4.40 -4 2 19 30.70 3.70 3 -2 -19 18.90 3.30 -3 2 19 18.80 3.70 2 -2 -19 4.10 2.70 -2 2 19 5.70 3.00 1 -2 -19 -1.90 2.40 -1 2 19 1.70 2.50 1 8 -20 21.10 3.60 -1 -8 20 15.50 3.20 3 7 -20 34.90 4.30 -3 -7 20 44.30 4.20 2 7 -20 28.70 4.00 -2 -7 20 28.10 3.80 1 7 -20 -0.50 2.50 -1 -7 20 -2.70 2.10 0 7 -20 3.10 2.60 0 -7 20 2.60 2.60 3 6 -20 3.30 2.70 -3 -6 20 1.40 2.20 2 6 -20 4.00 2.50 -2 -6 20 -0.30 2.00 1 6 -20 30.40 4.00 -1 -6 20 23.20 3.60 -1 -6 20 29.20 4.80 0 6 -20 38.50 4.30 0 -6 20 32.80 3.80 0 -6 20 25.10 3.70 4 5 -20 9.10 3.00 -4 -5 20 9.60 2.60 3 5 -20 39.20 4.30 -3 -5 20 52.49 4.50 2 5 -20 78.19 5.40 -2 -5 20 72.79 5.10 -2 -5 20 79.19 5.60 -1 -5 20 22.30 3.50 -1 -5 20 16.20 3.10 0 -5 20 0.80 2.20 -4 -4 20 17.30 3.00 -3 -4 20 -1.70 2.20 -3 -4 20 0.30 2.00 -2 -4 20 15.70 3.20 1 4 -20 16.00 3.10 -1 -4 20 19.90 3.60 0 4 -20 57.69 5.20 0 -4 20 56.19 5.40 -4 -3 20 8.50 2.90 3 3 -20 31.20 3.70 -3 -3 20 31.20 4.10 2 3 -20 65.29 4.80 -2 -3 20 57.09 5.20 1 3 -20 5.50 2.60 -1 -3 20 11.70 3.10 0 3 -20 0.90 2.50 0 -3 20 -0.60 2.30 -4 -2 20 19.80 3.70 3 2 -20 0.90 2.20 -3 -2 20 2.90 2.60 2 2 -20 6.00 2.60 -2 -2 20 6.40 2.80 1 2 -20 67.09 5.10 -1 -2 20 58.99 5.40 3 1 -20 27.00 3.70 -3 -1 20 32.90 4.40 2 1 -20 28.10 3.80 -2 -1 20 32.70 4.20 1 1 -20 43.50 4.50 -1 -1 20 58.69 5.50 0 0 0 0.00 0.00 _computing_structure_solution 'SHELXT 2018/2 (Sheldrick, 2018)' _computing_structure_solution 'SHELXT 2018/2 (Sheldrick, 2018)' ; _shelx_hkl_checksum 99968 _shelx_res_file ; TITL TFIB.PYPY eb515_a_pl.res created by SHELXL-2019/3 at 10:21:18 on 29-Jan-2026 CELL 0.71073 7.9777 8.5138 14.1679 101.579 103.264 100.370 ZERR 2.0000 0.0004 0.0004 0.0007 0.001 0.001 0.001 LATT 1 SFAC C H F I N UNIT 34 30 12 2 4 CONF BOND $H EQIV $1 X,Y,1+Z EQIV $2 -X,-Y,-Z HTAB C6 F6_$1 HTAB C1 F5_$2 ACTA FMAP 2 1 53 PLAN -20 0 0 HTAB 2.0 LIST 4 1 TEMP -100 L.S. 16 WGHT 0.062300 1.796800 FVAR 0.41149 I1 4 0.250751 0.403973 0.250278 11.00000 0.03090 0.05218 = 0.02766 -0.00150 0.00906 -0.00391 F3 3 0.181504 0.926650 -0.039970 11.00000 0.09521 0.04336 = 0.05252 0.00177 -0.01353 0.02494 F2 3 0.405782 0.994894 0.086669 11.00000 0.07878 0.03218 = 0.13172 -0.00378 -0.04450 0.00656 F6 3 0.308263 0.215396 -0.134489 11.00000 0.20371 0.11841 = 0.04054 0.01244 0.03877 0.12240 F5 3 0.080744 0.280803 -0.205263 11.00000 0.03021 0.16366 = 0.06695 -0.07463 0.00751 -0.00234 F1 3 0.146607 0.953714 0.106127 11.00000 0.19168 0.10178 = 0.08725 0.01856 0.05913 0.11166 F4 3 0.333080 0.409442 -0.198025 11.00000 0.12566 0.06818 = 0.08111 -0.01428 0.08124 -0.01835 C14 1 0.242357 0.720994 0.042469 11.00000 0.02422 0.03995 = 0.03701 -0.00411 -0.00094 0.00967 C11 1 0.243084 0.392187 0.032829 11.00000 0.02927 0.03371 = 0.03374 -0.00216 0.01147 -0.00364 AFIX 43 H11 2 0.242389 0.279409 0.029139 11.00000 -1.20000 AFIX 0 C12 1 0.241355 0.453804 -0.050849 11.00000 0.02407 0.03394 = 0.02926 -0.00174 0.00823 0.00166 C15 1 0.246523 0.663153 0.127851 11.00000 0.02081 0.04188 = 0.03093 -0.00973 0.00462 0.00468 AFIX 43 H15 2 0.249785 0.735595 0.189071 11.00000 -1.20000 AFIX 0 C10 1 0.245865 0.498461 0.122729 11.00000 0.02250 0.04648 = 0.02670 -0.00249 0.00874 -0.00221 C16 1 0.236224 0.338817 -0.148054 11.00000 0.03132 0.03159 = 0.03186 0.00452 0.01289 0.00472 C13 1 0.239876 0.617079 -0.048001 11.00000 0.02520 0.03881 = 0.03218 0.00084 0.00165 0.00775 AFIX 43 H13 2 0.237243 0.657398 -0.106043 11.00000 -1.20000 AFIX 0 C17 1 0.245192 0.898775 0.048031 11.00000 0.05162 0.04860 = 0.04528 -0.00963 -0.01102 0.02500 N2 5 0.266141 -0.116058 0.576431 11.00000 0.02560 0.03650 = 0.03209 -0.00845 0.00481 -0.00102 N1 5 0.266693 0.232974 0.405051 11.00000 0.03730 0.05683 = 0.03219 0.00123 0.01217 0.01138 C4 1 0.381376 0.155050 0.558096 11.00000 0.02912 0.04356 = 0.02395 -0.00399 0.00634 0.00192 AFIX 43 H4 2 0.461763 0.186897 0.623266 11.00000 -1.20000 AFIX 0 C5 1 0.267309 -0.004394 0.521874 11.00000 0.02460 0.04069 = 0.02570 -0.00575 0.00793 0.00564 C9 1 0.158151 -0.286518 0.539105 11.00000 0.02928 0.03795 = 0.04251 -0.01229 0.00852 -0.00121 AFIX 23 H9A 2 0.177820 -0.341771 0.475465 11.00000 -1.20000 H9B 2 0.030462 -0.289137 0.528127 11.00000 -1.20000 AFIX 0 C6 1 0.375014 -0.082369 0.681078 11.00000 0.02898 0.03620 = 0.02832 -0.00442 0.00904 0.00264 AFIX 23 H6A 2 0.368445 0.024343 0.721668 11.00000 -1.20000 H6B 2 0.500531 -0.080878 0.684121 11.00000 -1.20000 AFIX 0 C2 1 0.159363 0.079220 0.370640 11.00000 0.03142 0.05581 = 0.02805 -0.00553 0.00564 0.01112 AFIX 43 H2 2 0.081913 0.051437 0.304785 11.00000 -1.20000 AFIX 0 C7 1 0.290599 -0.226706 0.717005 11.00000 0.03740 0.03973 = 0.03820 -0.00246 0.01374 0.00083 AFIX 23 H7A 2 0.191991 -0.201739 0.744282 11.00000 -1.20000 H7B 2 0.379140 -0.252966 0.769246 11.00000 -1.20000 AFIX 0 C1 1 0.153379 -0.039324 0.422967 11.00000 0.02752 0.04723 = 0.03077 -0.00804 0.00414 0.00508 AFIX 43 H1 2 0.073671 -0.144412 0.393517 11.00000 -1.20000 AFIX 0 C3 1 0.375052 0.264416 0.497888 11.00000 0.03326 0.04554 = 0.03001 -0.00243 0.01296 0.00115 AFIX 43 H3 2 0.453833 0.370463 0.524397 11.00000 -1.20000 AFIX 0 C8 1 0.222649 -0.369033 0.622404 11.00000 0.03733 0.03868 = 0.04843 -0.00600 0.00926 -0.00323 AFIX 23 H8A 2 0.318785 -0.422350 0.610027 11.00000 -1.20000 H8B 2 0.124415 -0.453024 0.627894 11.00000 -1.20000 AFIX 0 HKLF 4 1 0.0000 0.0000 0.5000 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 REM eb515_P-1 REM wR2 = 0.1099, GooF = S = 1.032, Restrained GooF = 1.032 for all data REM R1 = 0.0423 for 3517 Fo > 4sig(Fo) and 0.0488 for all 3979 data REM 235 parameters refined using 0 restraints END WGHT 0.0623 1.7968 REM Instructions for potential hydrogen bonds HTAB C6 F6_$1 HTAB C1 F5_$2 REM Highest difference peak 2.228, deepest hole -1.209, 1-sigma level 0.113 Q1 1 0.2195 0.4376 0.2970 11.00000 0.05 2.23 Q2 1 0.2050 0.4058 -0.2265 11.00000 0.05 1.34 Q3 1 0.1825 0.1847 -0.1588 11.00000 0.05 1.14 Q4 1 0.2412 0.7929 0.2471 11.00000 0.05 0.82 Q5 1 0.2445 0.9932 0.1184 11.00000 0.05 0.77 Q6 1 0.3569 0.2809 -0.1412 11.00000 0.05 0.74 Q7 1 0.3642 0.9776 0.1017 11.00000 0.05 0.72 Q8 1 0.1039 0.9199 0.1011 11.00000 0.05 0.67 Q9 1 0.3980 0.9793 0.0217 11.00000 0.05 0.64 Q10 1 0.2591 0.1736 0.3835 11.00000 0.05 0.54 Q11 1 0.2359 0.3306 0.1799 11.00000 0.05 0.48 Q12 1 0.2408 0.4048 -0.0922 11.00000 0.05 0.41 Q13 1 0.2144 -0.0244 0.4756 11.00000 0.05 0.39 Q14 1 0.2458 -0.3206 0.6602 11.00000 0.05 0.38 Q15 1 0.2730 0.2891 0.3745 11.00000 0.05 0.36 Q16 1 0.2056 0.4577 0.1588 11.00000 0.05 0.34 Q17 1 0.2621 0.5812 0.0956 11.00000 0.05 0.32 Q18 1 0.2779 -0.2841 0.6765 11.00000 0.05 0.32 Q19 1 0.0198 0.7776 0.0602 11.00000 0.05 0.31 Q20 1 0.2513 0.7981 0.0413 11.00000 0.05 0.31 ; _shelx_res_checksum 55392 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, -y, -z' 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 I I1 0.25075(3) 0.40397(3) 0.25028(2) 0.04031(12) Uani d 1 . . F F3 0.1815(5) 0.9266(4) -0.0400(2) 0.0699(10) Uani d 1 . . F F2 0.4058(5) 0.9949(4) 0.0867(4) 0.0981(16) Uani d 1 . . F F6 0.3083(8) 0.2154(6) -0.1345(3) 0.1099(19) Uani d 1 . . F F5 0.0807(4) 0.2808(6) -0.2053(3) 0.1068(19) Uani d 1 . . F F1 0.1466(8) 0.9537(6) 0.1061(3) 0.1139(19) Uani d 1 . . F F4 0.3331(6) 0.4094(4) -0.1980(3) 0.0930(15) Uani d 1 . . C C14 0.2424(5) 0.7210(5) 0.0425(3) 0.0371(9) Uani d 1 . . C C11 0.2431(5) 0.3922(5) 0.0328(3) 0.0348(8) Uani d 1 . . H H11 0.242389 0.279409 0.029139 0.042 Uiso calc 1 . . C C12 0.2414(5) 0.4538(5) -0.0508(3) 0.0311(8) Uani d 1 . . C C15 0.2465(5) 0.6632(5) 0.1279(3) 0.0348(9) Uani d 1 . . H H15 0.249785 0.735595 0.189071 0.042 Uiso calc 1 . . C C10 0.2459(5) 0.4985(5) 0.1227(3) 0.0347(8) Uani d 1 . . C C16 0.2362(5) 0.3388(5) -0.1481(3) 0.0318(8) Uani d 1 . . C C13 0.2399(5) 0.6171(5) -0.0480(3) 0.0343(8) Uani d 1 . . H H13 0.237243 0.657398 -0.106043 0.041 Uiso calc 1 . . C C17 0.2452(7) 0.8988(6) 0.0480(4) 0.0541(13) Uani d 1 . . N N2 0.2661(4) -0.1161(4) 0.5764(3) 0.0356(7) Uani d 1 . . N N1 0.2667(5) 0.2330(5) 0.4051(3) 0.0431(9) Uani d 1 . . C C4 0.3814(5) 0.1550(5) 0.5581(3) 0.0351(8) Uani d 1 . . H H4 0.461763 0.186897 0.623266 0.042 Uiso calc 1 . . C C5 0.2673(5) -0.0044(5) 0.5219(3) 0.0326(8) Uani d 1 . . C C9 0.1582(5) -0.2865(5) 0.5391(3) 0.0414(10) Uani d 1 . . H H9A 0.177820 -0.341771 0.475465 0.050 Uiso calc 1 . . H H9B 0.030462 -0.289137 0.528127 0.050 Uiso calc 1 . . C C6 0.3750(5) -0.0824(5) 0.6811(3) 0.0335(8) Uani d 1 . . H H6A 0.368445 0.024343 0.721668 0.040 Uiso calc 1 . . H H6B 0.500531 -0.080878 0.684121 0.040 Uiso calc 1 . . C C2 0.1594(6) 0.0792(6) 0.3706(3) 0.0412(10) Uani d 1 . . H H2 0.081913 0.051437 0.304785 0.049 Uiso calc 1 . . C C7 0.2906(6) -0.2267(5) 0.7170(3) 0.0408(9) Uani d 1 . . H H7A 0.191991 -0.201739 0.744282 0.049 Uiso calc 1 . . H H7B 0.379140 -0.252966 0.769246 0.049 Uiso calc 1 . . C C1 0.1534(5) -0.0393(6) 0.4230(3) 0.0390(9) Uani d 1 . . H H1 0.073671 -0.144412 0.393517 0.047 Uiso calc 1 . . C C3 0.3751(5) 0.2644(6) 0.4979(3) 0.0384(9) Uani d 1 . . H H3 0.453833 0.370463 0.524397 0.046 Uiso calc 1 . . C C8 0.2226(6) -0.3690(6) 0.6224(4) 0.0461(10) Uani d 1 . . H H8A 0.318785 -0.422350 0.610027 0.055 Uiso calc 1 . . H H8B 0.124415 -0.453024 0.627894 0.055 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 I1 0.03090(16) 0.05218(19) 0.02766(16) -0.00391(11) 0.00906(11) -0.00150(11) F3 0.095(3) 0.0434(16) 0.0525(18) 0.0249(16) -0.0135(17) 0.0018(13) F2 0.079(2) 0.0322(15) 0.132(4) 0.0066(15) -0.045(2) -0.0038(18) F6 0.204(5) 0.118(3) 0.0405(18) 0.122(4) 0.039(2) 0.0124(19) F5 0.0302(15) 0.164(4) 0.067(2) -0.0023(19) 0.0075(15) -0.075(3) F1 0.192(5) 0.102(3) 0.087(3) 0.112(4) 0.059(3) 0.019(2) F4 0.126(3) 0.068(2) 0.081(3) -0.018(2) 0.081(3) -0.0143(18) C14 0.0242(18) 0.040(2) 0.037(2) 0.0097(16) -0.0009(15) -0.0041(17) C11 0.0293(19) 0.0337(19) 0.034(2) -0.0036(15) 0.0115(16) -0.0022(16) C12 0.0241(17) 0.0339(19) 0.0293(18) 0.0017(14) 0.0082(14) -0.0017(15) C15 0.0208(17) 0.042(2) 0.0309(19) 0.0047(15) 0.0046(14) -0.0097(16) C10 0.0225(17) 0.046(2) 0.0267(18) -0.0022(15) 0.0087(14) -0.0025(16) C16 0.0313(19) 0.0316(19) 0.0319(19) 0.0047(15) 0.0129(15) 0.0045(15) C13 0.0252(18) 0.039(2) 0.0322(19) 0.0077(15) 0.0016(15) 0.0008(16) C17 0.052(3) 0.049(3) 0.045(3) 0.025(2) -0.011(2) -0.010(2) N2 0.0256(15) 0.0365(17) 0.0321(17) -0.0010(13) 0.0048(13) -0.0084(14) N1 0.0373(19) 0.057(2) 0.0322(18) 0.0114(17) 0.0122(15) 0.0012(16) C4 0.0291(18) 0.044(2) 0.0239(18) 0.0019(16) 0.0063(15) -0.0040(16) C5 0.0246(17) 0.041(2) 0.0257(18) 0.0056(15) 0.0079(14) -0.0058(15) C9 0.029(2) 0.038(2) 0.043(2) -0.0012(16) 0.0085(17) -0.0123(18) C6 0.0290(18) 0.036(2) 0.0283(19) 0.0026(15) 0.0090(15) -0.0044(15) C2 0.031(2) 0.056(3) 0.0280(19) 0.0111(19) 0.0056(16) -0.0055(18) C7 0.037(2) 0.040(2) 0.038(2) 0.0008(17) 0.0137(18) -0.0025(18) C1 0.0275(19) 0.047(2) 0.031(2) 0.0051(17) 0.0041(16) -0.0080(17) C3 0.033(2) 0.046(2) 0.030(2) 0.0012(17) 0.0130(16) -0.0024(17) C8 0.037(2) 0.039(2) 0.048(3) -0.0032(18) 0.0093(19) -0.0060(19) 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' I I -0.4742 1.8119 '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' 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 C15 C14 C13 . . 121.3(4) ? C15 C14 C17 . . 119.5(4) ? C13 C14 C17 . . 119.2(4) ? C12 C11 C10 . . 119.1(4) ? C12 C11 H11 . . 120.5 ? C10 C11 H11 . . 120.5 ? C13 C12 C11 . . 121.7(4) ? C13 C12 C16 . . 119.2(4) ? C11 C12 C16 . . 119.1(3) ? C10 C15 C14 . . 119.3(3) ? C10 C15 H15 . . 120.3 ? C14 C15 H15 . . 120.3 ? C15 C10 C11 . . 120.3(4) ? C15 C10 I1 . . 120.8(3) ? C11 C10 I1 . . 118.8(3) ? F5 C16 F4 . . 107.9(4) ? F5 C16 F6 . . 108.4(5) ? F4 C16 F6 . . 101.9(4) ? F5 C16 C12 . . 112.6(3) ? F4 C16 C12 . . 112.6(3) ? F6 C16 C12 . . 112.7(3) ? C12 C13 C14 . . 118.3(4) ? C12 C13 H13 . . 120.9 ? C14 C13 H13 . . 120.9 ? F2 C17 F3 . . 107.1(5) ? F2 C17 F1 . . 106.4(5) ? F3 C17 F1 . . 106.1(4) ? F2 C17 C14 . . 112.5(4) ? F3 C17 C14 . . 113.2(4) ? F1 C17 C14 . . 111.1(5) ? C5 N2 C9 . . 124.1(3) ? C5 N2 C6 . . 123.8(3) ? C9 N2 C6 . . 112.1(3) ? C3 N1 C2 . . 114.7(4) ? C3 C4 C5 . . 119.4(4) ? C3 C4 H4 . . 120.3 ? C5 C4 H4 . . 120.3 ? N2 C5 C4 . . 122.5(4) ? N2 C5 C1 . . 122.0(4) ? C4 C5 C1 . . 115.5(4) ? N2 C9 C8 . . 104.0(3) ? N2 C9 H9A . . 111.0 ? C8 C9 H9A . . 111.0 ? N2 C9 H9B . . 111.0 ? C8 C9 H9B . . 111.0 ? H9A C9 H9B . . 109.0 ? N2 C6 C7 . . 103.0(3) ? N2 C6 H6A . . 111.2 ? C7 C6 H6A . . 111.2 ? N2 C6 H6B . . 111.2 ? C7 C6 H6B . . 111.2 ? H6A C6 H6B . . 109.1 ? N1 C2 C1 . . 125.3(4) ? N1 C2 H2 . . 117.3 ? C1 C2 H2 . . 117.3 ? C6 C7 C8 . . 103.7(4) ? C6 C7 H7A . . 111.0 ? C8 C7 H7A . . 111.0 ? C6 C7 H7B . . 111.0 ? C8 C7 H7B . . 111.0 ? H7A C7 H7B . . 109.0 ? C2 C1 C5 . . 119.6(4) ? C2 C1 H1 . . 120.2 ? C5 C1 H1 . . 120.2 ? N1 C3 C4 . . 125.3(4) ? N1 C3 H3 . . 117.3 ? C4 C3 H3 . . 117.3 ? C9 C8 C7 . . 103.9(4) ? C9 C8 H8A . . 111.0 ? C7 C8 H8A . . 111.0 ? C9 C8 H8B . . 111.0 ? C7 C8 H8B . . 111.0 ? H8A C8 H8B . . 109.0 ? 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 I1 C10 . 2.116(4) ? F3 C17 . 1.319(6) ? F2 C17 . 1.316(6) ? F6 C16 . 1.311(5) ? F5 C16 . 1.264(5) ? F1 C17 . 1.338(7) ? F4 C16 . 1.309(5) ? C14 C15 . 1.391(6) ? C14 C13 . 1.397(6) ? C14 C17 . 1.496(6) ? C11 C12 . 1.388(6) ? C11 C10 . 1.400(5) ? C11 H11 . 0.9500 ? C12 C13 . 1.385(6) ? C12 C16 . 1.508(5) ? C15 C10 . 1.388(6) ? C15 H15 . 0.9500 ? C13 H13 . 0.9500 ? N2 C5 . 1.340(6) ? N2 C9 . 1.470(5) ? N2 C6 . 1.478(5) ? N1 C3 . 1.343(6) ? N1 C2 . 1.354(6) ? C4 C3 . 1.383(6) ? C4 C5 . 1.413(6) ? C4 H4 . 0.9500 ? C5 C1 . 1.424(5) ? C9 C8 . 1.528(7) ? C9 H9A . 0.9900 ? C9 H9B . 0.9900 ? C6 C7 . 1.527(6) ? C6 H6A . 0.9900 ? C6 H6B . 0.9900 ? C2 C1 . 1.367(7) ? C2 H2 . 0.9500 ? C7 C8 . 1.529(6) ? C7 H7A . 0.9900 ? C7 H7B . 0.9900 ? C1 H1 . 0.9500 ? C3 H3 . 0.9500 ? C8 H8A . 0.9900 ? C8 H8B . 0.9900 ? 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 C6 H6A F6 1_556 0.99 2.54 3.465(5) 156.2 yes C1 H1 F5 2 0.95 2.59 3.265(5) 128.1 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 C10 C11 C12 C13 . . . . -0.9(6) ? C10 C11 C12 C16 . . . . -179.3(3) ? C13 C14 C15 C10 . . . . -0.9(6) ? C17 C14 C15 C10 . . . . -179.3(4) ? C14 C15 C10 C11 . . . . 0.7(6) ? C14 C15 C10 I1 . . . . -179.7(3) ? C12 C11 C10 C15 . . . . 0.1(6) ? C12 C11 C10 I1 . . . . -179.5(3) ? C13 C12 C16 F5 . . . . -83.0(5) ? C11 C12 C16 F5 . . . . 95.5(5) ? C13 C12 C16 F4 . . . . 39.3(5) ? C11 C12 C16 F4 . . . . -142.2(4) ? C13 C12 C16 F6 . . . . 153.9(4) ? C11 C12 C16 F6 . . . . -27.6(6) ? C11 C12 C13 C14 . . . . 0.8(6) ? C16 C12 C13 C14 . . . . 179.2(3) ? C15 C14 C13 C12 . . . . 0.1(6) ? C17 C14 C13 C12 . . . . 178.6(4) ? C15 C14 C17 F2 . . . . 80.2(6) ? C13 C14 C17 F2 . . . . -98.3(5) ? C15 C14 C17 F3 . . . . -158.2(4) ? C13 C14 C17 F3 . . . . 23.3(6) ? C15 C14 C17 F1 . . . . -38.9(6) ? C13 C14 C17 F1 . . . . 142.6(4) ? C9 N2 C5 C4 . . . . -175.8(4) ? C6 N2 C5 C4 . . . . 3.6(6) ? C9 N2 C5 C1 . . . . 4.0(6) ? C6 N2 C5 C1 . . . . -176.6(3) ? C3 C4 C5 N2 . . . . -179.7(4) ? C3 C4 C5 C1 . . . . 0.5(5) ? C5 N2 C9 C8 . . . . 172.2(4) ? C6 N2 C9 C8 . . . . -7.3(4) ? C5 N2 C6 C7 . . . . 165.2(4) ? C9 N2 C6 C7 . . . . -15.4(4) ? C3 N1 C2 C1 . . . . 1.0(6) ? N2 C6 C7 C8 . . . . 31.7(4) ? N1 C2 C1 C5 . . . . -0.3(6) ? N2 C5 C1 C2 . . . . 179.7(4) ? C4 C5 C1 C2 . . . . -0.5(5) ? C2 N1 C3 C4 . . . . -0.9(6) ? C5 C4 C3 N1 . . . . 0.2(6) ? N2 C9 C8 C7 . . . . 27.0(4) ? C6 C7 C8 C9 . . . . -36.7(4) ?