#------------------------------------------------------------------------------ #$Date: 2024-10-31 05:00:02 +0200 (Thu, 31 Oct 2024) $ #$Revision: 295689 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/31/26/2312680.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_2312680 loop_ _publ_author_name 'Mohana, Marimuthu' 'Thomas Muthiah, Packianathan' 'McMillen, Colin D.' 'Butcher, Ray J.' _publ_section_title ; Supramolecular interactions in salts/cocrystals involving pyrimidine derivatives of sulfonate/carboxylic acid. ; _journal_coeditor_code CU3183 _journal_issue 'Pt 2' _journal_name_full 'Acta crystallographica. Section C, Structural chemistry' _journal_page_first 61 _journal_page_last 67 _journal_paper_doi 10.1107/S2053229623000177 _journal_volume 79 _journal_year 2023 _chemical_formula_iupac 'C4 H4 F N3 O, C11 H11 N O2' _chemical_formula_moiety 'C4 H4 F N3 O, C11 H11 N O2' _chemical_formula_sum 'C15 H15 F N4 O3' _chemical_formula_weight 318.31 _chemical_name_common ; 5-Fluorocytosine--indole-3-propionic acid (1/1) ; _chemical_name_systematic ; 5-Fluorocytosine--indole-3-propionic acid (1/1) ; _space_group_crystal_system monoclinic _space_group_IT_number 14 _space_group_name_Hall '-P 2yn' _space_group_name_H-M_alt 'P 1 21/n 1' _atom_sites_solution_hydrogens mixed _atom_sites_solution_primary dual _atom_sites_solution_secondary difmap _audit_creation_method SHELXL-2016/6 _cell_angle_alpha 90 _cell_angle_beta 92.042(2) _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 9.0919(5) _cell_length_b 5.2273(3) _cell_length_c 30.5813(18) _cell_measurement_reflns_used 4429 _cell_measurement_temperature 100(2) _cell_measurement_theta_max 30.5 _cell_measurement_theta_min 2.3 _cell_volume 1452.49(14) _computing_cell_refinement ; SAINT (Bruker, 2016) ; _computing_data_collection ; APEX3 (Bruker, 2016) ; _computing_data_reduction ; SAINT (Bruker, 2016) ; _computing_molecular_graphics ; PLATON (Spek, 2020), Mercury (Macrae et al., 2020) and POVRay (Cason, 2004) ; _computing_publication_material ; PLATON (Spek, 2020) and publCIF (Westrip, 2010) ; _computing_structure_refinement ; SHELXL2016 (Sheldrick, 2015b) ; _computing_structure_solution ; SHELXT2014 (Sheldrick, 2015a) ; _diffrn_ambient_temperature 100(2) _diffrn_measured_fraction_theta_full 0.998 _diffrn_measured_fraction_theta_max 0.998 _diffrn_measurement_device_type 'Bruker D8 Venture Photon 100' _diffrn_measurement_method '\f and \w scans' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0443 _diffrn_reflns_av_unetI/netI 0.0230 _diffrn_reflns_limit_h_max 11 _diffrn_reflns_limit_h_min -11 _diffrn_reflns_limit_k_max 6 _diffrn_reflns_limit_k_min -6 _diffrn_reflns_limit_l_max 38 _diffrn_reflns_limit_l_min -38 _diffrn_reflns_number 27046 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_theta_max 26.491 _diffrn_reflns_theta_min 2.316 _diffrn_source 'Incoatec I\mS' _exptl_absorpt_coefficient_mu 0.113 _exptl_absorpt_correction_T_max 1.0000 _exptl_absorpt_correction_T_min 0.9083 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; (SADABS; Bruker, 2016) ; _exptl_crystal_colour colorless _exptl_crystal_density_diffrn 1.456 _exptl_crystal_description prism _exptl_crystal_F_000 664 _exptl_crystal_size_max 0.570 _exptl_crystal_size_mid 0.410 _exptl_crystal_size_min 0.070 _refine_diff_density_max 0.244 _refine_diff_density_min -0.256 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.073 _refine_ls_hydrogen_treatment mixed _refine_ls_matrix_type full _refine_ls_number_parameters 228 _refine_ls_number_reflns 3015 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.073 _refine_ls_R_factor_all 0.0453 _refine_ls_R_factor_gt 0.0392 _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^)+(0.0374P)^2^+1.0091P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0910 _refine_ls_wR_factor_ref 0.0945 _reflns_number_gt 2672 _reflns_number_total 3015 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file cu3183sup1.cif _cod_data_source_block II _cod_original_sg_symbol_H-M 'P 21/n' _cod_database_code 2312680 _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 0.939 _shelx_estimated_absorpt_t_max 0.992 _shelx_hkl_file ; 1 0 0 0.10 0.20 1 0 0 0.40 0.30 1 0 0 0.00 0.30 1 0 0 0.00 0.30 3 0 0 0.90 1.10 3 0 0 -0.40 1.10 -3 0 0 0.60 0.70 -3 0 0 1.30 0.80 -3 0 0 0.30 0.70 -3 0 0 0.00 0.80 3 0 0 1.80 1.80 3 0 0 -1.10 1.00 -4 0 0 1127.79 48.60 4 0 0 1089.79 50.49 -4 0 0 1123.69 48.40 4 0 0 1167.88 49.30 -4 0 0 1120.99 48.80 -4 0 0 1134.39 48.80 4 0 0 1110.59 49.30 4 0 0 1117.79 49.20 -5 0 0 10.50 2.10 -5 0 0 9.00 2.10 -5 0 0 11.10 2.60 -5 0 0 9.20 1.70 5 0 0 21.00 3.80 5 0 0 19.10 4.50 5 0 0 17.40 3.30 5 0 0 20.00 3.10 6 0 0 169.58 9.70 -6 0 0 155.68 7.60 -6 0 0 152.08 8.60 -6 0 0 149.79 8.60 6 0 0 169.98 9.60 6 0 0 182.88 11.80 6 0 0 150.88 9.90 -6 0 0 155.78 7.80 7 0 0 10.40 4.40 -7 0 0 6.60 2.30 -7 0 0 12.90 2.00 -7 0 0 5.40 2.90 -7 0 0 7.20 1.60 8 0 0 30.90 8.60 8 0 0 22.50 6.60 -8 0 0 29.20 4.50 8 0 0 35.30 6.60 8 0 0 28.60 6.00 -9 0 0 2.80 3.10 9 0 0 5.30 8.40 9 0 0 -1.60 5.20 9 0 0 -4.40 6.50 9 0 0 0.30 4.60 10 0 0 79.29 14.40 10 0 0 75.99 11.30 10 0 0 86.19 10.50 -10 0 0 86.19 11.00 11 0 0 8.40 8.20 11 0 0 20.40 11.40 -11 0 0 -1.30 5.10 11 0 0 0.10 6.90 12 0 0 -17.30 10.70 -12 0 0 9.40 6.60 12 0 0 11.90 13.50 12 0 0 7.80 9.50 0 -1 0 -0.80 0.70 0 -1 0 -0.90 0.30 0 1 0 0.10 0.70 0 1 0 0.50 0.40 0 1 0 0.00 0.80 0 1 0 0.00 0.20 0 1 0 -0.10 0.70 0 1 0 0.10 0.60 1 -1 0 2.50 1.00 -1 -1 0 0.30 0.40 1 -1 0 -1.60 1.00 1 -1 0 1.50 1.20 1 -1 0 0.90 0.80 -1 -1 0 1.90 0.90 1 -1 0 0.00 0.70 -1 1 0 1.30 1.20 -1 1 0 0.70 0.80 1 1 0 1.50 0.90 1 1 0 1.10 0.40 1 1 0 1.10 0.60 -1 1 0 2.10 1.20 -1 1 0 1.20 0.90 -1 1 0 0.90 0.80 2 -1 0 580.44 26.60 2 -1 0 602.34 26.60 -2 -1 0 589.34 25.90 2 -1 0 582.54 26.20 2 -1 0 565.24 26.40 -2 -1 0 593.44 25.70 2 -1 0 584.64 26.20 -2 1 0 595.44 26.50 -2 1 0 602.94 26.20 2 1 0 610.14 25.70 2 1 0 598.54 26.10 -2 1 0 553.34 26.50 3 -1 0 97.69 5.90 3 -1 0 75.69 8.60 3 -1 0 93.19 6.00 3 -1 0 98.69 6.20 3 -1 0 88.19 6.90 -3 -1 0 101.49 5.20 3 1 0 97.29 5.40 -3 1 0 87.99 5.90 -3 1 0 97.59 5.80 3 1 0 99.79 4.90 -3 1 0 91.69 6.30 3 1 0 100.09 5.10 4 -1 0 512.25 23.70 -4 -1 0 514.85 22.40 4 -1 0 488.45 23.40 4 -1 0 475.05 23.10 4 -1 0 483.25 24.00 4 -1 0 496.35 23.70 4 1 0 515.75 22.30 4 1 0 482.35 21.60 -4 1 0 516.65 23.00 -4 1 0 490.05 23.30 4 1 0 486.85 22.20 4 1 0 500.05 22.60 -4 1 0 464.85 23.00 4 1 0 523.15 21.40 -5 -1 0 126.49 6.70 5 -1 0 112.89 8.70 5 -1 0 124.49 7.80 5 -1 0 103.09 8.30 5 -1 0 98.49 7.80 5 -1 0 123.69 8.70 -5 -1 0 125.09 6.40 5 1 0 123.09 8.90 5 1 0 125.99 7.10 -5 1 0 112.29 7.70 -5 1 0 120.19 7.50 5 1 0 117.69 6.70 5 1 0 118.09 6.10 5 1 0 112.09 6.50 5 1 0 125.99 6.60 -5 1 0 119.29 7.70 6 -1 0 18.60 5.20 6 -1 0 26.00 5.50 -6 -1 0 28.40 3.20 6 -1 0 29.30 6.40 6 -1 0 30.60 4.90 -6 -1 0 28.90 3.30 6 -1 0 24.10 5.10 6 1 0 26.30 6.20 -6 1 0 25.10 4.50 -6 1 0 31.10 4.70 6 1 0 26.90 4.10 6 1 0 26.20 3.60 6 1 0 26.50 3.70 -6 1 0 21.30 3.40 6 1 0 26.90 4.10 -6 1 0 23.00 4.70 6 1 0 29.40 3.50 7 -1 0 -3.30 5.40 7 -1 0 16.20 9.40 7 -1 0 1.30 3.40 7 -1 0 3.20 4.70 -7 -1 0 2.80 2.20 7 -1 0 -2.40 3.70 -7 -1 0 2.50 2.00 7 1 0 -2.70 3.20 7 1 0 1.60 3.00 7 1 0 -7.70 4.10 7 1 0 1.20 2.60 -7 1 0 0.80 3.70 -7 1 0 -2.00 2.90 -7 1 0 2.60 3.10 7 1 0 1.00 2.60 -7 1 0 0.20 2.40 8 -1 0 57.29 7.50 -8 -1 0 57.49 5.60 -8 -1 0 53.49 5.70 8 -1 0 49.70 8.30 8 -1 0 59.39 9.70 8 1 0 58.99 9.80 -8 1 0 50.69 6.50 8 1 0 39.70 8.00 8 1 0 60.89 7.80 8 1 0 49.50 6.90 -8 1 0 48.40 6.20 8 1 0 56.69 6.50 -8 1 0 68.69 6.00 9 -1 0 -1.40 6.30 9 -1 0 -0.20 5.80 -9 -1 0 8.00 3.60 9 -1 0 6.30 5.40 9 1 0 0.70 6.30 -9 1 0 5.90 3.70 -9 1 0 5.40 3.70 9 1 0 8.70 4.50 9 1 0 -0.30 4.60 9 1 0 5.80 6.70 -9 1 0 5.80 3.60 10 -1 0 435.16 25.10 10 -1 0 451.95 28.20 -10 -1 0 446.46 22.90 10 -1 0 463.35 26.80 10 1 0 412.46 28.10 -10 1 0 454.95 23.10 10 1 0 446.16 28.50 10 1 0 419.76 23.90 10 1 0 447.06 24.20 -10 1 0 471.45 21.30 11 -1 0 41.40 9.60 -11 -1 0 31.40 8.00 11 -1 0 32.40 12.10 11 -1 0 -1.90 9.20 -11 1 0 20.90 6.20 11 1 0 30.60 11.80 11 1 0 26.10 8.80 11 1 0 28.30 7.70 12 -1 0 32.40 13.20 12 -1 0 43.50 12.70 12 -1 0 30.90 11.60 -12 -1 0 38.00 10.10 12 1 0 31.00 12.70 12 1 0 61.59 13.50 12 1 0 31.50 13.80 -12 1 0 49.30 10.40 0 -2 0 944.11 43.40 0 -2 0 935.71 41.90 0 -2 0 1003.20 42.30 0 2 0 1023.40 43.20 0 2 0 956.70 42.10 0 2 0 1003.40 43.40 0 2 0 1018.50 43.40 0 2 0 974.30 43.30 0 2 0 1000.70 42.60 1 -2 0 453.95 20.00 1 -2 0 427.26 18.60 -1 -2 0 448.96 18.40 1 -2 0 414.16 18.90 1 -2 0 403.86 19.70 1 -2 0 410.76 19.50 -1 -2 0 428.06 19.80 1 2 0 436.76 19.20 1 2 0 442.66 18.30 1 2 0 433.36 18.50 -1 2 0 360.66 20.50 -1 2 0 414.76 19.20 -1 2 0 395.86 20.00 -1 2 0 411.26 18.90 1 2 0 441.06 19.80 -1 2 0 425.76 19.60 2 -2 0 120.69 6.90 2 -2 0 119.49 7.60 -2 -2 0 112.99 6.90 2 -2 0 120.39 6.80 2 -2 0 142.69 8.20 2 -2 0 125.69 7.20 -2 2 0 129.79 7.40 -2 2 0 109.49 6.90 2 2 0 123.59 6.40 2 2 0 129.89 5.80 -2 2 0 113.49 7.70 -2 2 0 123.69 7.80 -2 2 0 121.49 7.10 2 2 0 128.39 7.30 3 -2 0 296.27 15.30 3 -2 0 314.57 15.50 3 -2 0 308.57 16.00 -3 -2 0 291.67 14.90 3 -2 0 341.67 16.50 3 -2 0 310.27 15.20 3 2 0 300.57 15.30 3 2 0 301.07 14.40 -3 2 0 301.17 16.00 -3 2 0 310.57 15.50 -3 2 0 312.67 16.20 3 2 0 315.07 13.90 4 -2 0 92.39 7.40 -4 -2 0 89.79 5.80 4 -2 0 94.29 6.90 4 -2 0 88.99 7.00 4 -2 0 86.99 6.70 -4 -2 0 90.49 5.50 4 -2 0 91.99 8.30 4 2 0 93.19 5.00 4 2 0 80.99 4.90 4 2 0 80.09 6.50 -4 2 0 96.19 7.00 -4 2 0 97.69 7.80 -4 2 0 86.69 7.10 4 2 0 85.39 5.30 5 -2 0 19.00 4.40 5 -2 0 20.10 4.90 -5 -2 0 21.80 3.10 5 -2 0 31.40 5.80 5 -2 0 30.60 6.20 5 -2 0 26.40 4.80 5 2 0 17.90 4.40 -5 2 0 26.80 5.30 5 2 0 27.00 3.40 5 2 0 21.00 2.70 -5 2 0 26.80 5.20 -5 2 0 22.20 5.10 5 2 0 20.80 4.80 6 -2 0 95.29 9.30 6 -2 0 98.79 9.80 -6 -2 0 121.89 7.10 6 -2 0 112.89 11.40 6 -2 0 113.39 8.80 6 -2 0 108.09 9.60 6 2 0 110.29 5.90 -6 2 0 88.99 8.60 -6 2 0 110.99 9.10 6 2 0 114.29 5.30 6 2 0 119.49 6.80 -6 2 0 103.59 9.40 6 2 0 98.59 6.90 6 2 0 120.29 9.80 6 2 0 114.09 8.70 7 -2 0 36.90 6.60 7 -2 0 35.50 7.90 -7 -2 0 47.80 4.80 7 -2 0 51.29 8.70 7 2 0 34.00 7.40 7 2 0 48.10 5.20 7 2 0 36.70 3.80 -7 2 0 56.99 8.70 7 2 0 42.60 4.80 7 2 0 29.80 6.70 7 2 0 35.70 4.70 -7 2 0 30.10 6.70 8 -2 0 72.69 8.70 -8 -2 0 78.99 6.80 8 -2 0 59.59 10.10 8 -2 0 95.89 11.20 8 2 0 75.69 7.50 8 2 0 70.79 6.40 -8 2 0 81.89 8.70 -8 2 0 76.69 7.30 8 2 0 80.89 7.20 8 2 0 64.09 10.70 -8 2 0 44.20 9.80 9 -2 0 -14.10 8.00 9 -2 0 1.90 6.80 9 2 0 -4.40 6.00 -9 2 0 -1.10 7.10 9 2 0 7.50 4.50 -9 2 0 0.80 5.30 9 2 0 0.70 4.30 9 2 0 3.00 7.00 10 -2 0 34.40 8.60 10 -2 0 19.40 9.60 -10 -2 0 38.80 8.30 10 -2 0 23.80 9.60 -10 2 0 28.40 7.00 -10 2 0 45.30 7.60 10 2 0 7.70 9.50 10 2 0 31.60 6.60 10 2 0 43.50 8.70 -11 -2 0 20.00 5.70 11 -2 0 26.30 11.00 11 -2 0 12.20 9.30 11 -2 0 6.00 10.00 11 2 0 -2.10 6.80 -11 2 0 9.40 5.80 11 2 0 -18.20 10.90 -11 2 0 10.20 6.40 -12 -2 0 9.30 7.40 12 -2 0 -0.90 11.40 12 -2 0 20.70 13.40 12 -2 0 -11.10 12.70 12 2 0 -6.20 14.30 12 2 0 0.40 8.90 0 -3 0 0.70 0.90 0 -3 0 -0.40 2.20 0 3 0 2.80 2.20 0 3 0 0.30 2.40 0 3 0 1.70 1.80 0 3 0 2.90 2.60 0 3 0 -2.70 2.40 0 3 0 -1.20 1.00 1 -3 0 1086.49 45.90 -1 -3 0 1040.70 47.40 1 -3 0 1068.49 45.10 1 -3 0 1006.10 47.30 -1 -3 0 1090.39 45.30 -1 3 0 1079.49 47.20 -1 3 0 1067.79 47.80 1 3 0 1078.59 47.50 1 3 0 1020.90 46.80 1 3 0 1083.69 46.80 1 3 0 1066.39 45.00 1 3 0 1044.30 45.70 -1 3 0 1005.90 45.70 -1 3 0 1005.40 46.40 -1 3 0 1014.40 47.50 1 3 0 1085.09 46.80 -2 -3 0 141.89 7.20 2 -3 0 144.89 7.60 2 -3 0 135.09 8.80 2 -3 0 150.28 8.30 -2 -3 0 148.19 9.10 2 -3 0 143.39 8.90 -2 3 0 146.09 10.10 2 3 0 138.99 9.50 2 3 0 150.18 6.90 -2 3 0 158.88 10.10 2 3 0 140.69 8.10 2 3 0 150.88 7.10 -2 3 0 145.69 8.70 -2 3 0 151.98 9.40 2 3 0 153.28 8.30 3 -3 0 10.50 3.20 3 -3 0 8.90 2.70 3 -3 0 16.20 3.40 -3 -3 0 11.20 3.10 3 -3 0 11.40 4.50 3 -3 0 11.70 3.40 3 3 0 9.40 2.40 -3 3 0 8.50 4.60 3 3 0 17.90 4.30 -3 3 0 14.40 4.10 -3 3 0 21.60 5.20 3 3 0 10.00 1.80 3 3 0 11.70 2.80 -4 -3 0 45.20 5.20 4 -3 0 45.40 8.80 4 -3 0 48.80 7.00 4 -3 0 63.69 6.30 4 -3 0 43.00 5.40 4 -3 0 47.00 6.20 4 3 0 43.90 5.50 4 3 0 38.20 3.20 -4 3 0 28.10 6.10 4 3 0 40.70 6.80 -4 3 0 37.50 6.80 -4 3 0 43.70 6.90 4 3 0 51.39 3.10 4 3 0 40.30 4.50 5 -3 0 20.00 4.70 -5 -3 0 23.40 4.50 5 -3 0 8.50 5.10 5 -3 0 11.80 5.70 5 -3 0 17.50 4.50 5 3 0 17.90 4.20 -5 3 0 17.70 5.00 -5 3 0 16.90 6.60 5 3 0 26.20 2.60 5 3 0 15.30 4.40 5 3 0 22.00 5.40 5 3 0 22.70 2.90 6 -3 0 14.40 4.90 6 -3 0 6.80 5.30 6 -3 0 6.70 4.50 6 3 0 11.10 2.50 -6 3 0 14.20 5.10 6 3 0 15.00 3.20 6 3 0 13.80 3.70 6 3 0 20.00 5.10 7 -3 0 291.77 18.10 7 -3 0 248.08 17.80 -7 -3 0 286.57 15.10 7 -3 0 292.77 17.60 7 3 0 283.47 14.00 7 3 0 281.17 17.90 -7 3 0 277.67 17.70 7 3 0 281.27 14.40 8 -3 0 70.89 10.60 8 -3 0 67.09 10.80 -8 -3 0 78.09 7.20 8 -3 0 56.79 11.30 8 3 0 71.39 6.70 8 3 0 66.59 11.30 8 3 0 72.79 6.20 8 3 0 75.19 5.20 -8 3 0 73.59 10.40 9 -3 0 8.60 7.30 -9 -3 0 -3.80 3.90 9 -3 0 1.00 7.90 9 -3 0 1.00 7.80 9 3 0 1.40 3.80 9 3 0 1.60 4.60 -9 3 0 -7.00 8.50 9 3 0 2.90 8.70 10 -3 0 54.09 13.90 10 -3 0 72.19 15.80 10 -3 0 63.59 13.10 -10 -3 0 34.60 8.40 10 3 0 53.89 9.70 -10 3 0 67.49 9.30 -10 3 0 56.09 12.40 10 3 0 82.99 15.80 10 3 0 35.00 8.20 11 -3 0 42.40 14.50 11 -3 0 74.59 16.40 -11 -3 0 64.89 10.80 11 -3 0 48.00 14.30 -11 3 0 49.60 11.00 -11 3 0 47.60 10.70 11 3 0 31.40 13.50 11 3 0 47.20 9.70 11 3 0 79.89 9.60 0 -4 0 213.08 12.50 0 -4 0 213.78 9.60 0 4 0 178.08 12.30 0 4 0 170.08 12.60 0 4 0 180.78 10.50 0 4 0 217.18 12.50 1 -4 0 127.89 5.90 1 -4 0 131.99 7.20 -1 -4 0 122.59 9.10 -1 -4 0 138.49 6.70 1 -4 0 121.89 9.30 -1 4 0 124.39 8.30 1 4 0 120.39 7.40 -1 4 0 138.99 11.60 1 4 0 122.19 9.30 1 4 0 134.59 9.30 1 4 0 133.39 10.60 -1 4 0 119.29 10.00 1 4 0 142.59 10.00 -1 4 0 111.79 9.80 2 -4 0 182.88 11.60 2 -4 0 185.78 8.40 2 -4 0 180.18 9.80 -2 -4 0 163.78 8.60 -2 -4 0 173.48 11.40 -2 4 0 152.38 13.00 2 4 0 167.88 11.20 2 4 0 183.08 7.90 2 4 0 165.28 10.30 2 4 0 178.18 8.90 2 4 0 163.88 8.50 2 4 0 170.78 10.60 -2 4 0 173.68 10.70 -2 4 0 192.38 12.60 2 4 0 162.98 10.90 -2 4 0 163.78 12.10 3 -4 0 143.49 10.00 3 -4 0 127.09 7.70 -3 -4 0 157.28 10.30 3 -4 0 138.99 9.00 3 -4 0 136.39 10.20 3 4 0 137.19 6.70 3 4 0 138.49 8.90 3 4 0 137.39 7.10 3 4 0 128.69 9.30 3 4 0 129.79 8.10 3 4 0 128.69 9.00 -3 4 0 148.29 11.70 -4 -4 0 857.21 39.00 4 -4 0 862.31 39.30 4 -4 0 801.42 38.20 4 -4 0 851.51 37.60 4 -4 0 847.92 39.30 4 4 0 802.12 36.10 4 4 0 860.51 36.10 -4 4 0 798.82 40.50 4 4 0 826.62 37.60 4 4 0 789.62 37.20 4 4 0 775.72 37.60 -5 -4 0 -1.40 3.60 5 -4 0 4.30 4.30 5 -4 0 -0.90 4.40 5 -4 0 1.60 3.80 5 4 0 0.30 3.80 5 4 0 -0.10 1.50 5 4 0 1.50 2.80 -5 4 0 -0.50 5.20 6 -4 0 50.49 8.40 6 -4 0 49.20 8.90 -6 -4 0 53.69 7.00 6 -4 0 57.59 8.60 6 4 0 50.09 4.80 6 4 0 58.89 4.20 6 4 0 58.79 5.30 6 4 0 62.19 8.70 -6 4 0 52.09 10.20 7 -4 0 52.39 9.60 7 -4 0 40.40 9.00 7 -4 0 37.80 7.90 7 4 0 55.69 10.20 7 4 0 40.80 4.20 7 4 0 43.10 5.40 -7 4 0 27.40 7.90 8 -4 0 1.80 7.60 8 -4 0 9.60 7.10 8 4 0 16.00 3.30 8 4 0 9.50 8.00 8 4 0 9.10 4.20 -8 4 0 14.70 8.10 9 -4 0 119.49 16.50 9 -4 0 104.99 14.80 -9 4 0 104.49 15.80 9 4 0 128.69 8.60 10 -4 0 23.90 11.30 10 -4 0 24.00 12.80 10 4 0 69.69 19.30 -10 4 0 25.80 11.90 10 4 0 51.99 11.00 10 4 0 38.40 7.00 0 -5 0 0.40 4.70 0 -5 0 0.60 2.20 0 5 0 0.60 5.10 0 5 0 2.40 3.50 1 -5 0 68.39 9.00 1 -5 0 58.69 5.00 -1 -5 0 58.09 4.60 -1 -5 0 65.79 8.70 1 5 0 46.90 8.40 1 5 0 60.09 12.10 -1 5 0 54.59 9.10 -1 5 0 49.99 7.00 1 5 0 51.19 6.00 -2 -5 0 110.99 7.10 -2 -5 0 116.99 10.70 2 -5 0 118.99 8.20 2 -5 0 121.69 5.60 2 -5 0 130.49 11.40 -2 5 0 119.29 9.50 2 5 0 111.89 7.60 -2 5 0 103.69 11.60 2 5 0 105.19 10.50 2 5 0 111.89 11.90 -3 -5 0 187.08 13.20 3 -5 0 168.98 8.40 3 -5 0 146.49 12.90 3 5 0 171.98 11.80 -3 5 0 159.18 14.40 3 5 0 164.28 9.30 3 5 0 160.08 13.80 -4 -5 0 141.99 11.80 4 -5 0 152.58 8.50 4 -5 0 144.39 13.00 4 5 0 136.39 8.20 4 5 0 154.58 12.70 -4 5 0 106.49 12.60 4 5 0 156.88 11.00 4 5 0 148.59 7.30 4 5 0 144.79 9.00 -5 -5 0 -3.30 4.80 5 -5 0 10.40 6.40 5 -5 0 -5.40 6.40 5 -5 0 2.60 3.70 5 5 0 -4.30 4.30 5 5 0 3.00 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9 48.40 5.80 -3 -3 -9 46.00 5.00 3 -3 9 40.20 6.30 3 -3 9 45.80 5.50 3 3 9 47.40 6.40 3 3 9 32.40 3.80 3 3 9 43.00 3.70 -3 3 -9 40.60 6.60 -3 3 -9 56.09 6.80 3 3 9 51.99 4.10 -3 3 -9 45.60 5.40 -3 3 -9 33.40 5.90 4 -3 9 72.39 7.50 4 -3 9 59.49 7.80 4 -3 9 51.79 7.00 4 -3 9 68.19 7.40 -4 3 -9 63.99 7.00 4 3 9 69.49 9.10 -4 3 -9 57.29 7.50 -4 3 -9 61.79 8.00 -4 3 -9 60.59 8.00 4 3 9 68.89 5.50 4 3 9 62.39 4.60 4 3 9 82.29 4.90 5 -3 9 213.48 14.70 5 -3 9 244.98 14.50 5 -3 9 209.48 15.10 -5 3 -9 226.08 14.50 5 3 9 236.28 12.10 5 3 9 232.88 11.40 5 3 9 243.98 11.70 5 3 9 238.68 11.20 5 3 9 239.58 10.70 -5 3 -9 228.18 15.50 6 -3 9 151.78 11.50 6 -3 9 158.68 12.70 6 -3 9 136.19 11.80 6 3 9 146.39 8.80 6 3 9 142.19 7.00 6 3 9 127.49 7.10 6 3 9 119.69 7.90 -6 3 -9 151.38 12.00 6 3 9 131.59 8.40 7 -3 9 53.09 9.00 7 -3 9 62.19 11.00 7 -3 9 45.50 11.60 7 3 9 64.19 6.20 7 3 9 64.99 4.30 7 3 9 60.99 8.20 7 3 9 69.19 6.30 -7 3 -9 62.79 10.50 8 -3 9 8.60 7.60 8 -3 9 6.00 7.70 8 -3 9 5.40 6.50 8 3 9 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244.18 15.00 6 -4 -9 266.67 15.60 6 4 -9 241.58 12.10 6 4 -9 255.17 12.70 6 4 -9 237.48 13.90 -6 4 9 231.98 17.00 5 -4 -9 29.90 7.10 5 -4 -9 41.50 6.10 -5 -4 9 29.50 6.70 5 4 -9 39.90 4.10 5 4 -9 33.70 5.50 5 4 -9 41.20 6.30 5 4 -9 40.40 3.50 5 4 -9 30.90 4.80 -5 4 9 48.10 7.70 -5 4 9 45.10 12.20 4 -4 -9 736.53 34.80 4 -4 -9 724.23 34.30 -4 -4 9 737.43 35.00 4 -4 -9 756.82 33.40 -4 4 9 738.83 36.30 -4 4 9 647.44 35.60 4 4 -9 739.43 33.20 4 4 -9 747.83 31.90 4 4 -9 748.83 32.70 4 4 -9 686.23 33.10 3 -4 -9 112.89 7.10 -3 -4 9 110.39 9.50 -3 -4 9 112.69 7.90 3 -4 -9 116.59 8.60 3 -4 -9 108.79 9.10 3 4 -9 116.19 8.30 -3 4 9 96.39 10.30 -3 4 9 116.29 10.40 3 4 -9 124.99 8.90 3 4 -9 114.99 6.90 2 -4 -9 363.36 16.30 -2 -4 9 373.26 19.10 2 -4 -9 336.77 16.60 2 -4 -9 341.37 20.10 2 -4 -9 350.36 18.50 -2 -4 9 346.37 16.70 -2 4 9 328.47 18.30 2 4 -9 356.66 16.70 2 4 -9 311.97 17.30 2 4 -9 337.37 18.10 -2 4 9 349.57 19.30 1 -4 -9 48.60 6.20 1 -4 -9 49.50 3.90 1 -4 -9 42.40 8.80 -1 -4 9 48.70 4.60 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3 4 9 27.00 4.80 4 -4 9 -12.80 4.70 -4 -4 -9 2.30 3.30 4 -4 9 -1.60 4.20 4 -4 9 -1.00 3.70 4 4 9 0.40 2.90 4 4 9 1.70 2.80 -4 4 -9 6.00 4.30 4 4 9 3.00 2.60 -4 4 -9 -3.70 5.00 5 -4 9 48.40 8.50 5 -4 9 52.49 10.60 5 -4 9 73.89 9.00 5 4 9 60.09 6.10 5 4 9 43.50 6.20 5 4 9 58.69 5.10 -5 4 -9 38.40 9.80 -5 4 -9 64.79 8.90 6 -4 9 9.00 6.70 6 -4 9 18.20 7.00 6 -4 9 16.60 7.70 6 4 9 14.30 4.30 6 4 9 18.50 3.50 6 4 9 20.80 3.60 6 4 9 13.60 1.90 6 4 9 22.60 4.80 -6 4 -9 9.40 7.40 7 -4 9 2.10 7.00 7 -4 9 7.40 7.00 7 -4 9 -12.00 7.20 7 4 9 7.10 4.00 -7 4 -9 -3.90 7.60 7 4 9 -1.20 2.00 7 4 9 2.90 2.00 8 -4 9 134.99 15.40 8 -4 9 106.69 16.30 8 -4 9 122.19 15.80 -8 4 -9 135.09 16.50 8 4 9 142.09 10.30 9 -4 9 77.89 15.90 9 -4 9 41.30 13.20 9 -4 9 47.50 12.10 9 4 9 63.29 9.40 -9 4 -9 66.69 16.20 9 4 9 52.59 13.00 10 -4 9 -3.60 12.90 10 -4 9 -11.40 11.70 10 -4 9 -0.90 12.50 -10 4 -9 4.80 12.60 10 4 9 7.20 7.60 10 4 9 12.50 14.30 9 -5 -9 14.40 9.20 -9 5 9 1.10 11.50 9 5 -9 5.10 5.10 8 -5 -9 6.50 9.10 8 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195.68 19.40 0 5 27 194.98 14.20 0 5 -27 165.58 15.50 1 -5 27 101.49 17.40 -1 5 -27 123.29 13.90 1 5 27 105.79 11.60 2 -5 27 201.58 20.60 2 -5 27 225.48 20.10 -2 5 -27 209.58 18.00 2 5 27 204.88 14.50 3 -5 27 3.40 12.60 3 -5 27 13.70 9.60 3 -5 27 -0.80 11.30 -3 5 -27 -6.00 12.20 3 5 27 -0.80 5.60 -3 5 -27 -14.80 9.50 4 -5 27 23.90 14.40 4 -5 27 -18.30 11.30 4 -5 27 12.40 10.50 -4 5 -27 11.60 11.20 -4 5 -27 4.40 13.30 4 5 27 16.00 6.00 5 -5 27 6.90 12.00 5 -5 27 29.00 15.60 5 5 27 11.10 6.30 10 0 -28 186.98 18.10 -10 0 28 190.88 16.80 10 0 -28 191.38 15.70 -9 0 28 1.70 6.60 9 0 -28 -1.00 7.30 9 0 -28 -3.10 5.70 8 0 -28 28.50 7.10 8 0 -28 32.10 6.90 -8 0 28 47.10 9.80 -8 0 28 22.70 6.60 -7 0 28 8.60 5.10 7 0 -28 -0.90 4.70 7 0 -28 5.40 4.10 -7 0 28 4.60 3.90 6 0 -28 5.00 4.10 -6 0 28 1.20 5.20 -6 0 28 3.30 3.50 6 0 -28 -4.10 3.40 -5 0 28 2.30 3.10 5 0 -28 -0.40 3.80 5 0 -28 2.10 5.20 -5 0 28 7.80 3.70 4 0 -28 109.19 8.10 -4 0 28 103.79 7.60 -4 0 28 107.79 7.60 4 0 -28 104.69 7.30 -4 0 28 114.49 8.20 3 0 -28 1.70 2.40 -3 0 28 3.70 1.80 -3 0 28 -2.10 1.60 3 0 -28 1.80 2.20 -3 0 28 -0.40 1.70 -3 0 28 2.10 3.50 -3 0 28 0.30 2.70 -3 0 28 3.60 2.70 3 0 -28 3.40 3.10 2 0 -28 942.21 41.40 -2 0 28 911.81 41.40 -2 0 28 939.11 42.00 -2 0 28 915.51 40.70 2 0 -28 969.90 42.30 2 0 -28 881.71 41.30 -2 0 28 927.21 40.50 1 0 -28 2.00 2.30 1 0 -28 3.10 2.20 1 0 -28 14.00 3.90 -1 0 28 6.70 3.00 -1 0 28 4.50 2.10 0 0 28 1015.50 44.50 0 0 28 1037.90 45.70 0 0 -28 967.40 45.70 0 0 -28 1037.10 45.10 0 0 -28 981.30 44.10 -1 0 -28 2.00 2.10 1 0 28 19.90 4.40 1 0 28 3.40 4.00 1 0 28 7.00 2.90 -1 0 -28 2.90 2.70 2 0 28 30.70 4.80 -2 0 -28 25.30 4.60 2 0 28 38.70 5.40 -2 0 -28 25.40 2.60 -3 0 -28 1.30 3.70 3 0 28 1.00 3.50 3 0 28 10.50 3.70 4 0 28 63.79 7.30 -4 0 -28 60.89 8.10 5 0 28 2.00 4.70 -5 0 -28 2.40 5.00 -6 0 -28 -2.10 6.00 6 0 28 -0.30 5.40 6 0 28 9.40 5.70 -7 0 -28 -13.20 8.10 7 0 28 3.00 6.70 7 0 28 -6.70 6.60 8 0 28 278.47 21.30 8 0 28 302.47 21.00 -8 0 -28 339.57 23.30 9 0 28 5.80 10.50 9 0 28 0.30 10.00 10 -1 -28 65.19 13.20 -10 -1 28 71.89 14.60 10 -1 -28 50.69 17.40 10 1 -28 52.59 11.10 -10 1 28 54.19 13.20 -9 -1 28 221.58 16.70 9 -1 -28 203.78 15.90 9 -1 -28 237.18 17.20 9 1 -28 219.08 17.20 9 1 -28 225.48 15.20 -9 1 28 192.38 15.90 8 -1 -28 6.30 5.80 8 -1 -28 4.50 5.70 -8 -1 28 -0.80 6.00 8 1 -28 0.90 5.70 8 1 -28 10.40 5.20 -8 1 28 3.70 5.50 -8 1 28 7.80 4.10 7 -1 -28 10.60 5.40 -7 -1 28 13.20 5.40 7 -1 -28 13.60 5.20 -7 1 28 14.20 4.00 7 1 -28 15.20 5.00 7 1 -28 13.80 4.90 -7 1 28 20.50 5.70 -6 -1 28 75.69 8.30 6 -1 -28 71.89 7.60 6 -1 -28 76.29 8.20 -6 -1 28 69.99 7.40 6 1 -28 74.99 7.70 6 1 -28 73.29 7.00 -6 1 28 77.99 6.70 5 -1 -28 23.00 5.60 -5 -1 28 6.40 3.90 5 -1 -28 14.40 3.90 -5 -1 28 14.00 4.30 -5 1 28 11.60 3.40 5 1 -28 9.90 3.40 -5 1 28 20.30 6.40 5 1 -28 24.10 5.20 -5 1 28 16.30 4.30 -4 -1 28 20.20 5.50 4 -1 -28 27.80 4.50 4 -1 -28 11.70 6.30 -4 -1 28 29.70 5.20 -4 1 28 23.20 6.50 -4 1 28 25.50 5.10 -4 1 28 21.50 4.30 4 1 -28 24.70 4.20 4 1 -28 34.00 4.90 -3 -1 28 12.90 3.50 -3 -1 28 19.70 4.70 -3 -1 28 13.40 3.90 3 -1 -28 11.30 2.70 3 -1 -28 11.00 3.50 -3 1 28 10.10 3.10 3 1 -28 19.60 4.20 -3 1 28 10.50 2.10 -3 1 28 4.50 5.10 -3 1 28 13.40 3.20 3 1 -28 11.80 3.10 2 -1 -28 384.46 17.60 -2 -1 28 385.46 19.00 2 -1 -28 363.86 18.60 -2 -1 28 349.07 16.60 -2 -1 28 357.26 16.80 2 1 -28 321.97 18.00 2 1 -28 371.06 18.40 -2 1 28 375.86 18.20 -2 1 28 372.56 17.50 2 1 -28 378.96 18.10 -2 1 28 355.26 19.00 -2 1 28 373.86 17.60 -1 -1 28 52.59 6.10 -1 -1 28 46.80 4.50 1 -1 -28 50.59 5.60 1 -1 -28 49.90 4.40 -1 1 28 44.60 5.60 1 1 -28 43.30 5.30 1 1 -28 37.30 5.30 -1 1 28 54.99 5.10 1 1 -28 52.49 5.10 -1 1 28 44.30 4.10 0 -1 28 329.47 16.50 0 -1 28 359.76 18.40 0 -1 -28 361.36 16.50 0 -1 -28 317.77 17.50 0 1 -28 331.67 17.20 0 1 28 346.27 16.50 0 1 28 331.57 17.40 0 1 -28 329.37 16.60 0 1 -28 327.47 17.30 0 1 28 361.76 17.20 1 -1 28 136.19 10.00 -1 -1 -28 138.59 8.30 1 -1 28 141.49 8.90 1 1 28 146.29 8.80 -1 1 -28 135.59 8.10 -1 1 -28 129.19 9.10 1 1 28 110.59 9.70 1 1 28 126.79 8.50 1 1 28 145.19 8.30 2 -1 28 129.49 9.30 -2 -1 -28 142.79 8.90 2 -1 28 132.99 10.40 -2 1 -28 142.39 8.10 2 1 28 138.89 9.00 2 1 28 131.79 8.30 2 1 28 134.49 8.50 -2 1 -28 139.99 9.80 3 -1 28 3.80 4.10 -3 -1 -28 9.00 3.90 3 -1 28 5.10 4.40 3 1 28 3.90 3.10 3 1 28 10.60 3.60 -3 1 -28 2.30 4.20 -3 1 -28 4.30 2.70 3 1 28 11.70 3.60 -4 -1 -28 136.39 10.00 4 -1 28 122.59 11.50 4 -1 28 148.29 11.00 4 1 28 133.39 9.60 -4 1 -28 137.59 8.10 -4 1 -28 139.99 11.30 4 1 28 138.89 8.70 -5 -1 -28 245.98 15.60 5 -1 28 269.27 17.50 5 -1 28 257.57 16.50 5 1 28 262.87 15.30 -5 1 -28 261.67 17.10 5 1 28 263.17 13.80 5 1 28 265.77 15.50 6 -1 28 48.30 10.20 6 -1 28 42.00 9.50 6 1 28 47.20 8.30 6 1 28 45.80 7.80 -6 1 -28 48.80 8.90 -7 -1 -28 -1.40 7.90 7 -1 28 0.70 7.90 7 -1 28 11.80 8.30 -7 1 -28 17.00 8.40 -7 1 -28 0.90 8.70 7 1 28 7.80 6.30 7 1 28 12.70 6.50 8 -1 28 60.89 14.90 8 -1 28 98.69 14.20 8 1 28 30.60 8.80 -8 1 -28 59.49 16.00 8 1 28 51.79 11.80 9 -1 28 106.79 17.30 9 -1 28 99.19 17.50 9 1 28 88.19 14.60 9 1 28 73.29 15.70 -9 1 -28 103.59 19.40 9 -2 -28 192.98 15.90 -9 -2 28 149.19 14.70 9 -2 -28 142.29 14.80 -9 2 28 173.88 12.30 9 2 -28 131.59 14.30 -9 2 28 150.48 14.60 9 2 -28 148.79 12.80 8 -2 -28 42.80 9.90 8 -2 -28 56.59 10.60 -8 -2 28 26.60 7.40 -8 2 28 36.90 9.90 8 2 -28 33.10 7.90 8 2 -28 42.30 9.30 -8 2 28 35.30 7.40 -7 -2 28 41.00 7.60 7 -2 -28 52.79 9.20 7 -2 -28 38.80 8.40 -7 2 28 58.39 8.70 7 2 -28 38.00 7.00 7 2 -28 54.09 8.10 -7 2 28 47.70 6.70 6 -2 -28 113.59 10.10 6 -2 -28 118.89 9.50 -6 -2 28 124.59 10.60 6 2 -28 128.29 9.00 -6 2 28 125.89 10.20 -6 2 28 108.49 9.00 6 2 -28 111.29 13.10 -5 -2 28 55.59 7.60 -5 -2 28 68.79 7.10 5 -2 -28 66.69 6.90 5 -2 -28 54.99 7.20 -5 2 28 66.99 6.60 5 2 -28 73.19 6.90 -5 2 28 60.09 7.10 5 2 -28 50.49 6.00 -4 -2 28 41.00 6.10 4 -2 -28 46.70 6.30 -4 -2 28 44.30 7.20 4 -2 -28 42.40 5.40 4 2 -28 38.00 5.10 -4 2 28 38.40 5.70 -4 2 28 44.90 5.70 4 2 -28 41.70 5.40 3 -2 -28 5.60 4.30 -3 -2 28 9.40 4.50 3 -2 -28 7.60 2.60 -3 -2 28 3.10 3.80 3 2 -28 4.20 3.20 3 2 -28 7.20 3.00 -3 2 28 3.80 3.00 -3 2 28 3.20 3.20 -2 -2 28 31.10 6.70 -2 -2 28 39.20 7.30 2 -2 -28 43.40 4.20 2 -2 -28 38.60 5.60 -2 2 28 43.50 6.70 -2 2 28 38.60 4.60 -2 2 28 45.10 5.10 2 2 -28 38.40 5.00 2 2 -28 39.30 5.00 1 -2 -28 160.08 10.30 -1 -2 28 139.99 11.00 1 -2 -28 167.48 8.40 -1 -2 28 152.38 8.30 1 2 -28 160.38 9.80 -1 2 28 147.79 8.20 1 2 -28 146.09 9.30 -1 2 28 126.89 10.50 -1 2 28 154.58 9.20 0 -2 28 26.20 6.90 0 -2 -28 24.00 3.40 0 -2 28 22.70 4.30 0 -2 -28 23.30 5.10 0 2 28 21.10 2.90 0 2 -28 28.70 5.20 0 2 28 19.40 5.50 0 2 -28 14.90 4.30 0 2 28 26.10 4.40 1 -2 28 86.69 9.40 1 -2 28 90.29 8.10 -1 -2 -28 85.89 6.20 -1 2 -28 83.79 7.80 1 2 28 98.09 6.90 -1 2 -28 90.59 8.00 1 2 28 107.89 11.70 2 -2 28 32.10 8.10 -2 -2 -28 29.30 4.80 2 -2 28 41.10 7.20 -2 2 -28 36.20 6.90 -2 2 -28 31.90 6.20 2 2 28 46.80 5.30 2 2 28 37.40 5.00 -3 -2 -28 35.10 5.30 3 -2 28 39.70 8.00 3 -2 28 24.90 6.60 3 2 28 31.80 4.80 -3 2 -28 39.50 6.60 3 2 28 32.20 5.40 4 -2 28 33.90 8.50 -4 -2 -28 32.90 6.20 4 -2 28 40.60 8.70 -4 2 -28 31.80 8.40 -4 2 -28 28.30 6.80 4 2 28 40.00 5.90 4 2 28 26.30 5.10 5 -2 28 6.60 7.70 5 2 28 9.00 4.10 5 2 28 13.30 4.70 -5 2 -28 21.20 7.00 6 -2 28 108.79 13.50 6 -2 28 77.79 13.60 -6 2 -28 126.89 15.10 6 2 28 110.69 10.10 -6 2 -28 90.79 12.90 6 2 28 108.19 9.70 7 -2 28 17.60 10.20 7 -2 28 26.20 10.20 -7 2 -28 -7.60 10.10 7 2 28 9.30 6.40 -7 2 -28 -15.00 8.60 7 2 28 6.50 5.70 8 -2 28 -17.80 10.90 8 -2 28 -2.90 10.80 -8 2 -28 -11.80 10.60 8 2 28 -13.20 7.30 -8 2 -28 31.30 12.30 8 2 28 15.90 8.80 9 -2 28 18.80 13.20 9 2 28 25.90 10.20 -9 2 -28 7.90 14.60 8 -3 -28 20.90 7.60 8 -3 -28 22.40 7.30 -8 3 28 32.90 8.10 8 3 -28 22.70 6.90 -8 3 28 41.90 9.60 8 3 -28 11.50 5.90 7 -3 -28 22.60 6.80 7 -3 -28 41.60 9.10 -7 3 28 32.70 8.20 -7 3 28 23.40 7.00 7 3 -28 33.10 6.40 7 3 -28 27.90 7.10 6 -3 -28 2.10 5.10 6 -3 -28 -7.80 4.60 -6 3 28 3.70 5.20 6 3 -28 8.30 4.10 -6 3 28 3.60 5.10 6 3 -28 -1.50 4.00 5 -3 -28 20.80 4.90 5 -3 -28 27.60 5.70 -5 -3 28 16.60 5.40 5 3 -28 19.70 5.30 5 3 -28 20.30 4.80 -5 3 28 25.70 5.80 -5 3 28 29.30 6.90 4 -3 -28 9.80 4.30 -4 -3 28 19.60 5.90 4 -3 -28 11.30 3.90 4 3 -28 11.50 4.00 -4 3 28 16.90 4.50 4 3 -28 10.00 3.50 -4 3 28 1.50 4.30 -3 -3 28 8.10 5.40 3 -3 -28 -0.20 2.60 3 -3 -28 1.30 3.40 -3 -3 28 7.40 5.30 -3 3 28 2.90 3.50 -3 3 28 6.70 4.00 3 3 -28 5.20 3.40 3 3 -28 2.10 2.90 2 -3 -28 0.80 2.20 -2 -3 28 2.00 5.50 -2 -3 28 10.60 8.90 2 -3 -28 1.40 3.30 -2 -3 28 2.10 5.10 -2 3 28 0.00 3.20 2 3 -28 -3.80 2.50 -2 3 28 0.00 3.00 2 3 -28 -1.70 3.40 -2 3 28 -11.30 6.40 1 -3 -28 39.00 6.00 -1 -3 28 39.00 8.60 1 -3 -28 34.30 3.60 -1 -3 28 25.50 6.90 -1 -3 28 35.70 8.70 -1 3 28 25.30 4.20 -1 3 28 25.90 7.20 -1 3 28 31.70 5.70 1 3 -28 32.00 6.00 0 -3 28 72.99 6.70 0 -3 -28 71.39 5.00 0 -3 28 53.99 10.20 0 -3 28 58.19 9.40 0 -3 -28 68.49 7.60 0 3 28 81.39 7.10 0 3 -28 72.19 7.80 -1 -3 -28 175.68 10.60 1 -3 28 200.48 15.60 1 -3 28 177.68 11.90 -1 3 -28 188.38 13.10 1 3 28 208.18 11.60 2 -3 28 25.10 8.10 2 -3 28 17.20 5.70 2 3 28 11.90 3.90 -2 3 -28 15.50 4.90 -2 3 -28 11.00 5.10 3 -3 28 102.49 13.00 3 -3 28 117.89 11.40 3 3 28 112.09 8.80 -3 3 -28 119.69 11.40 3 3 28 108.19 8.10 4 -3 28 -1.10 7.00 4 -3 28 -3.60 8.10 4 3 28 3.50 3.70 -4 3 -28 3.10 6.50 4 3 28 -1.20 4.10 5 -3 28 9.30 8.30 5 -3 28 14.00 9.90 5 3 28 4.40 4.10 -5 3 -28 -4.50 7.80 5 3 28 3.50 5.00 -5 3 -28 13.10 9.70 6 -3 28 113.39 15.90 6 -3 28 116.19 17.40 -6 3 -28 136.49 17.70 6 3 28 116.19 9.90 -6 3 -28 101.39 15.50 6 3 28 129.59 11.20 7 -3 28 -16.00 10.70 7 -3 28 2.10 12.90 -7 3 -28 14.50 12.50 -7 3 -28 11.10 11.10 7 3 28 9.50 7.10 7 3 28 1.50 5.90 8 -3 28 270.57 25.20 8 -3 28 374.76 39.90 -8 3 -28 229.88 27.30 -8 3 -28 267.77 25.20 8 3 28 346.47 24.90 8 3 28 263.87 18.90 7 -4 -28 35.90 8.00 7 -4 -28 62.89 11.40 -7 4 28 31.10 8.60 7 4 -28 29.40 7.00 -7 4 28 58.49 12.40 6 -4 -28 -6.90 5.70 6 -4 -28 4.60 6.10 -6 4 28 -4.30 6.60 6 4 -28 5.80 5.30 -6 4 28 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28 281.57 16.70 -4 4 -28 273.77 20.70 5 -4 28 -11.70 11.50 5 -4 28 6.00 9.50 5 4 28 -1.90 6.00 -5 4 -28 6.60 11.80 5 4 28 -2.00 4.70 -5 4 -28 1.90 9.80 6 -4 28 8.40 13.80 6 -4 28 -0.70 11.50 6 4 28 7.10 5.60 -6 4 -28 -3.20 11.00 -6 4 -28 4.50 13.20 6 4 28 -4.00 6.30 5 -5 -28 51.39 11.00 -5 5 28 48.90 11.90 5 5 -28 43.30 11.00 -4 -5 28 148.69 17.70 4 -5 -28 134.19 13.10 -4 5 28 152.58 15.00 -4 5 28 147.49 13.50 4 5 -28 142.99 13.30 -3 -5 28 4.10 10.30 3 -5 -28 -7.90 5.40 3 5 -28 4.00 7.20 -3 5 28 -18.00 6.90 -2 -5 28 26.40 11.60 2 -5 -28 18.60 6.30 2 5 -28 25.70 7.90 -2 5 28 21.30 8.10 -1 -5 28 24.20 10.90 1 5 -28 19.00 8.10 -1 5 28 18.80 7.10 0 -5 28 1.90 10.50 0 5 -28 -4.20 7.70 0 5 28 -4.40 6.30 1 -5 28 -6.70 10.20 1 -5 28 10.50 11.00 1 5 28 -4.40 6.00 -1 5 -28 15.50 8.40 2 -5 28 38.30 12.30 2 -5 28 19.60 12.50 2 5 28 44.00 8.60 -2 5 -28 9.80 9.40 3 -5 28 -10.30 12.80 3 -5 28 18.50 12.10 -3 5 -28 13.20 10.80 -3 5 -28 -26.00 12.50 3 5 28 -5.50 5.70 4 -5 28 354.96 31.30 4 -5 28 397.16 30.20 4 -5 28 435.86 26.50 -4 5 -28 380.76 28.20 4 5 28 391.26 22.90 4 5 28 430.86 21.70 -4 5 -28 381.16 30.80 10 0 -29 -3.40 10.10 -10 0 29 1.60 9.70 9 0 -29 61.79 12.60 -9 0 29 55.99 11.50 9 0 -29 65.09 10.00 8 0 -29 -1.20 5.20 -8 0 29 -5.80 5.60 8 0 -29 -1.20 5.80 7 0 -29 115.49 10.50 -7 0 29 121.59 9.00 -7 0 29 124.29 10.70 7 0 -29 98.99 9.70 6 0 -29 4.70 3.60 -6 0 29 3.10 4.30 -6 0 29 2.80 3.80 6 0 -29 3.40 4.00 -5 0 29 762.62 36.80 5 0 -29 779.12 36.20 -5 0 29 810.62 36.10 5 0 -29 789.82 37.00 4 0 -29 1.40 2.50 4 0 -29 0.40 3.10 -4 0 29 -0.30 3.30 -4 0 29 5.70 3.80 -4 0 29 -4.10 2.90 3 0 -29 10.10 2.80 -3 0 29 16.50 4.50 -3 0 29 10.40 2.10 -3 0 29 10.80 4.10 3 0 -29 11.80 3.70 3 0 -29 10.90 3.50 -3 0 29 13.40 2.70 -3 0 29 8.40 2.10 -3 0 29 6.30 3.10 -2 0 29 6.40 2.50 -2 0 29 4.50 2.50 -2 0 29 2.30 2.00 -2 0 29 3.90 3.10 2 0 -29 4.90 2.50 2 0 -29 5.70 2.90 -1 0 29 116.39 8.30 1 0 -29 119.69 8.30 -1 0 29 117.79 6.90 1 0 -29 114.59 7.40 1 0 -29 107.39 7.20 0 0 -29 23.70 4.20 0 0 -29 24.50 4.80 0 0 29 30.80 4.10 0 0 29 35.40 5.10 1 0 29 209.48 11.30 -1 0 -29 195.08 10.00 -1 0 -29 205.98 11.70 1 0 29 221.08 12.40 -2 0 -29 -0.70 1.40 -2 0 -29 0.20 3.40 2 0 29 1.30 3.60 2 0 29 -0.70 3.20 -3 0 -29 9.90 4.30 3 0 29 7.60 3.80 3 0 29 1.90 4.20 4 0 29 1.60 3.90 4 0 29 -4.10 4.60 -4 0 -29 7.40 5.00 -5 0 -29 361.56 21.20 5 0 29 383.06 21.40 5 0 29 395.46 20.90 6 0 29 -4.10 6.00 -6 0 -29 -8.90 6.00 6 0 29 -12.90 5.80 -7 0 -29 574.44 32.30 7 0 29 575.04 30.20 7 0 29 531.85 30.50 8 0 29 -6.20 8.70 8 0 29 2.60 8.60 -8 0 -29 7.20 10.40 9 0 29 15.90 11.30 9 0 29 -0.50 10.70 -9 -1 29 10.90 7.70 9 -1 -29 9.30 7.20 9 -1 -29 13.10 7.90 9 1 -29 6.10 6.50 9 1 -29 -4.00 6.60 -9 1 29 11.60 7.50 8 -1 -29 19.70 6.50 -8 -1 29 33.90 7.50 8 -1 -29 28.10 7.10 -8 1 29 33.60 7.60 -8 1 29 29.30 7.30 8 1 -29 32.10 6.30 8 1 -29 26.50 6.70 7 -1 -29 14.30 5.20 7 -1 -29 15.20 5.50 -7 -1 29 14.40 5.80 7 1 -29 13.80 4.80 7 1 -29 14.90 5.60 -7 1 29 20.60 5.90 -7 1 29 15.70 4.70 -6 -1 29 4.80 4.70 6 -1 -29 15.40 5.00 6 -1 -29 17.90 4.70 -6 -1 29 13.30 4.50 -6 1 29 18.50 4.70 -6 1 29 20.60 5.50 6 1 -29 7.90 4.50 6 1 -29 16.10 4.30 5 -1 -29 117.29 9.10 5 -1 -29 118.59 9.50 -5 -1 29 108.19 8.80 -5 -1 29 100.99 9.10 -5 1 29 107.99 9.00 -5 1 29 141.69 13.00 5 1 -29 109.49 8.10 -5 1 29 115.59 8.00 -4 -1 29 12.40 4.10 -4 -1 29 22.20 5.60 4 -1 -29 24.60 5.40 4 -1 -29 20.60 4.40 4 1 -29 29.50 5.20 -4 1 29 24.60 4.60 -4 1 29 26.00 7.00 -4 1 29 33.30 5.40 4 1 -29 26.60 4.90 3 -1 -29 68.09 5.40 3 -1 -29 69.69 6.70 -3 -1 29 58.49 6.30 -3 -1 29 61.69 5.80 -3 -1 29 50.79 6.40 3 1 -29 67.79 6.10 -3 1 29 70.99 5.90 -3 1 29 61.59 6.00 -3 1 29 63.69 4.20 -3 1 29 60.09 8.50 3 1 -29 60.99 5.60 -2 -1 29 1.60 2.80 -2 -1 29 4.20 2.20 -2 -1 29 8.00 3.50 2 -1 -29 2.50 3.20 2 -1 -29 6.00 2.30 2 1 -29 5.10 2.80 -2 1 29 2.90 2.40 2 1 -29 6.30 2.80 -2 1 29 5.60 3.10 2 1 -29 2.80 3.50 -2 1 29 -0.70 4.80 -2 1 29 1.00 2.70 1 -1 -29 189.08 11.50 1 -1 -29 199.88 10.20 -1 -1 29 184.78 9.80 -1 -1 29 195.88 11.90 1 1 -29 180.68 10.60 -1 1 29 204.68 11.00 -1 1 29 180.48 11.00 1 1 -29 172.18 10.80 1 1 -29 174.88 10.50 -1 1 29 184.58 9.70 0 -1 29 8.30 3.20 0 -1 -29 12.70 3.90 0 -1 29 12.10 4.00 0 -1 -29 18.30 3.70 0 1 -29 10.00 3.10 0 1 29 14.60 4.40 0 1 29 20.70 3.80 0 1 -29 12.60 3.40 0 1 29 9.30 3.10 1 -1 29 102.49 9.10 1 -1 29 103.89 7.80 -1 -1 -29 97.69 7.20 1 1 29 94.59 9.30 1 1 29 113.89 7.70 1 1 29 110.59 7.30 1 1 29 91.89 7.60 -1 1 -29 111.39 8.20 -1 1 -29 106.99 7.30 2 -1 29 23.30 5.70 -2 -1 -29 29.10 5.10 2 -1 29 26.80 6.80 -2 1 -29 16.40 4.30 2 1 29 23.40 4.50 2 1 29 13.10 3.70 -2 1 -29 12.90 4.60 2 1 29 24.30 5.00 3 -1 29 53.69 7.70 3 -1 29 69.09 10.20 -3 -1 -29 56.79 6.90 -3 1 -29 63.39 8.20 3 1 29 62.59 6.40 3 1 29 60.89 6.20 -3 1 -29 61.79 5.40 -4 -1 -29 9.70 4.70 4 -1 29 10.50 5.40 4 -1 29 2.40 5.10 4 1 29 5.00 4.10 4 1 29 0.20 3.70 4 1 29 5.40 4.80 -4 1 -29 5.40 3.10 -4 1 -29 9.60 5.60 -5 -1 -29 115.39 10.50 5 -1 29 100.39 11.70 -5 1 -29 114.89 12.20 5 1 29 119.79 9.80 5 1 29 116.69 9.70 6 -1 29 32.00 8.30 6 -1 29 21.20 7.80 -6 1 -29 25.30 7.90 6 1 29 26.70 6.20 6 1 29 32.40 7.70 -7 -1 -29 8.30 8.40 7 -1 29 9.10 8.50 7 -1 29 2.80 8.60 -7 1 -29 -2.90 9.20 7 1 29 4.80 6.50 -7 1 -29 -4.00 7.60 7 1 29 2.70 7.20 8 -1 29 114.19 16.60 8 -1 29 130.09 17.10 8 1 29 91.99 13.90 8 1 29 93.39 13.40 -8 1 -29 138.69 18.50 9 -1 29 24.00 12.90 9 -1 29 21.20 13.40 9 1 29 13.20 11.00 -9 1 -29 31.70 14.20 9 1 29 17.70 10.80 -9 -2 29 1.40 7.60 9 -2 -29 17.40 8.80 9 -2 -29 22.20 8.20 9 2 -29 8.80 7.00 9 2 -29 6.80 6.70 -9 2 29 10.00 5.90 -9 2 29 -9.20 7.60 -8 -2 29 57.49 9.90 8 -2 -29 83.99 11.80 8 -2 -29 60.39 10.90 8 2 -29 75.09 9.10 -8 2 29 81.29 11.40 8 2 -29 91.59 10.60 -8 2 29 66.99 9.10 7 -2 -29 39.40 8.20 7 -2 -29 48.80 8.90 -7 -2 29 48.00 9.30 -7 2 29 39.30 7.20 7 2 -29 43.00 7.10 -7 2 29 48.80 8.80 7 2 -29 33.60 7.50 6 -2 -29 26.20 5.50 -6 -2 29 34.20 7.80 6 -2 -29 29.80 6.80 6 2 -29 31.90 6.60 -6 2 29 40.60 6.20 -6 2 29 24.40 5.50 6 2 -29 22.70 4.60 5 -2 -29 144.09 10.80 -5 -2 29 150.08 11.50 -5 -2 29 159.98 10.70 5 -2 -29 152.08 10.20 -5 2 29 155.38 10.90 5 2 -29 147.49 10.00 5 2 -29 165.88 10.50 -5 2 29 161.88 10.40 -4 -2 29 89.69 9.20 4 -2 -29 94.99 7.30 -4 -2 29 92.89 7.80 4 -2 -29 93.09 8.40 -4 2 29 110.29 7.80 4 2 -29 101.49 7.70 4 2 -29 88.79 7.40 -4 2 29 98.09 8.00 -3 -2 29 28.90 7.60 3 -2 -29 36.60 4.50 -3 -2 29 25.40 6.30 3 -2 -29 25.00 5.30 3 2 -29 31.40 5.10 -3 2 29 39.80 5.20 -3 2 29 34.10 5.20 -3 2 29 24.80 4.30 3 2 -29 28.20 5.00 -2 -2 29 4.10 4.80 -2 -2 29 2.60 4.10 2 -2 -29 1.70 3.30 2 -2 -29 3.70 2.30 2 2 -29 1.50 3.40 -2 2 29 -6.30 4.10 2 2 -29 -2.20 2.70 -2 2 29 3.40 2.70 -2 2 29 0.20 3.00 1 -2 -29 357.16 16.00 -1 -2 29 345.17 15.70 -1 -2 29 333.47 19.00 -1 2 29 322.17 17.90 -1 2 29 345.27 15.80 1 2 -29 292.97 19.00 1 2 -29 311.67 17.00 0 -2 29 135.29 11.30 0 -2 29 136.99 9.00 0 -2 -29 139.69 8.00 0 -2 -29 128.79 12.70 0 2 29 138.49 7.00 0 2 29 135.29 11.10 0 2 -29 142.79 9.90 1 -2 29 78.09 7.80 1 -2 29 73.79 9.80 -1 -2 -29 79.99 6.00 -1 2 -29 80.39 7.80 -1 2 -29 73.89 8.50 -2 -2 -29 2.30 3.20 2 -2 29 0.80 4.50 -2 2 -29 6.50 4.10 2 2 29 -0.60 3.00 2 2 29 -0.20 3.30 -3 -2 -29 169.48 10.90 3 -2 29 188.78 13.20 3 -2 29 175.98 14.30 -3 2 -29 186.68 11.70 3 2 29 202.88 11.40 3 2 29 190.48 12.60 -3 2 -29 190.18 13.60 4 -2 29 92.89 10.90 4 -2 29 92.89 12.00 -4 -2 -29 100.79 8.40 4 2 29 105.19 8.40 4 2 29 103.59 8.10 -4 2 -29 82.29 10.80 5 -2 29 4.30 7.00 5 -2 29 -5.70 7.60 -5 2 -29 -7.10 5.80 5 2 29 -2.30 4.30 5 2 29 4.20 4.10 6 -2 29 -5.60 8.00 6 -2 29 3.40 9.20 -6 2 -29 -9.50 7.30 -6 2 -29 -6.20 9.20 6 2 29 -0.30 4.90 6 2 29 -5.00 5.30 7 -2 29 15.00 10.40 7 -2 29 44.70 11.80 7 2 29 17.60 7.20 7 2 29 21.60 6.70 -7 2 -29 13.80 9.60 -7 2 -29 14.70 11.30 8 -2 29 23.40 12.40 8 -2 29 4.50 12.50 -8 2 -29 -10.90 11.50 -8 2 -29 36.90 13.20 8 2 29 -3.60 7.50 8 2 29 21.60 9.20 8 -3 -29 75.09 11.80 8 -3 -29 81.79 12.00 8 3 -29 96.49 9.90 -8 3 29 75.89 13.40 -8 3 29 91.59 11.20 8 3 -29 79.59 10.80 7 -3 -29 4.60 6.20 7 -3 -29 -11.00 5.90 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3 -29 61.29 7.80 0 3 29 56.89 4.30 1 -3 29 118.79 12.60 1 -3 29 112.49 9.50 1 3 29 129.69 8.80 -1 3 -29 117.99 10.80 2 -3 29 9.70 7.50 2 -3 29 19.50 6.10 -2 3 -29 22.20 6.40 2 3 29 20.50 5.10 3 -3 29 62.89 12.40 3 -3 29 88.09 10.70 -3 3 -29 71.99 10.70 3 3 29 82.89 7.30 3 3 29 89.29 7.90 4 -3 29 191.28 16.30 4 -3 29 219.58 17.90 4 3 29 214.48 13.30 4 3 29 212.88 12.80 -4 3 -29 203.98 16.40 5 -3 29 115.59 16.80 5 -3 29 88.89 14.30 -5 3 -29 118.29 14.40 5 3 29 116.89 9.20 5 3 29 111.19 10.40 6 -3 29 21.60 11.90 6 -3 29 29.60 10.80 6 3 29 7.70 6.40 6 3 29 18.40 5.80 -6 3 -29 19.80 11.70 -6 3 -29 14.30 10.20 7 -3 29 13.80 12.40 7 -3 29 9.40 13.50 7 3 29 11.60 7.70 7 3 29 6.50 6.30 -7 3 -29 29.90 14.10 -7 3 -29 1.60 11.40 7 -4 -29 1.60 7.70 7 -4 -29 16.00 7.40 -7 4 29 0.90 7.80 -7 4 29 9.80 8.40 7 4 -29 5.80 6.50 6 -4 -29 7.10 6.90 6 -4 -29 25.60 6.50 -6 4 29 23.90 7.60 6 4 -29 43.60 8.50 -6 4 29 28.90 7.80 5 -4 -29 5.50 4.90 5 -4 -29 10.40 6.00 -5 4 29 -3.00 5.90 -5 4 29 5.00 6.50 5 4 -29 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7.90 4 2 -39 21.80 7.20 -4 2 39 44.70 9.30 4 2 -39 23.20 7.00 -3 -2 39 -11.40 9.50 3 -2 -39 -1.20 5.90 3 -2 -39 7.00 5.00 3 2 -39 16.20 6.50 3 2 -39 -1.00 5.80 -3 2 39 -6.50 6.00 2 -2 -39 56.19 8.10 2 -2 -39 75.89 10.70 -2 -2 39 50.99 11.50 -2 2 39 54.89 9.20 2 2 -39 74.09 10.40 -2 2 39 66.29 8.80 1 -2 -39 7.30 6.90 -1 -2 39 23.20 10.20 1 -2 -39 29.20 6.00 -1 2 39 26.40 6.40 -1 2 39 32.80 8.50 0 -2 39 168.48 18.40 0 2 39 178.68 12.90 0 2 39 200.38 13.80 0 2 -39 154.98 14.30 1 -2 39 30.80 11.70 1 2 39 42.10 9.00 -1 2 -39 50.59 12.40 1 2 39 30.80 7.20 2 -2 39 199.58 20.10 -2 2 -39 183.28 17.20 2 2 39 184.38 15.20 2 2 39 187.18 14.60 3 -2 39 18.20 12.10 -3 2 -39 18.50 11.00 3 2 39 53.99 10.70 3 2 39 25.10 8.10 4 -2 39 12.60 14.00 4 2 39 -5.60 8.10 -4 2 -39 21.80 11.80 4 2 39 0.30 8.00 2 -3 -39 6.60 7.60 2 3 -39 10.70 8.10 -2 3 39 6.90 7.10 -1 -3 39 20.40 12.60 1 3 -39 -5.20 8.30 -1 3 39 11.00 6.80 0 -3 39 9.20 13.00 0 -3 39 -7.70 10.90 0 3 39 2.90 6.80 0 3 -39 11.70 9.50 0 3 39 11.20 6.70 1 -3 39 9.80 13.10 1 3 39 12.60 7.10 -1 3 -39 1.50 9.60 1 3 39 -1.20 6.90 2 -3 39 18.20 13.90 2 3 39 57.09 11.00 2 3 39 59.79 14.80 -2 3 -39 46.40 13.20 -5 0 40 -9.10 7.20 -5 0 40 8.70 8.40 5 0 -40 7.60 6.90 5 0 -40 -1.80 5.70 4 0 -40 21.80 7.10 4 0 -40 32.90 8.40 -4 0 40 21.00 8.40 -3 0 40 3.10 7.00 3 0 -40 4.90 5.40 3 0 -40 5.60 6.30 2 0 -40 136.59 12.80 2 0 -40 176.68 12.20 -2 0 40 180.98 14.70 -1 0 40 2.80 7.00 1 0 -40 7.00 5.60 0 0 40 160.18 14.90 0 0 -40 182.48 13.60 0 0 40 191.68 16.40 1 0 40 24.50 7.30 1 0 40 9.50 8.00 -1 0 -40 17.30 7.00 2 0 40 72.09 12.90 2 0 40 72.19 11.10 -2 0 -40 81.39 12.30 3 0 40 -10.10 7.70 -3 0 -40 19.20 9.30 3 0 40 -1.10 8.10 4 0 40 -3.90 9.20 4 0 40 7.10 10.40 -4 0 -40 28.60 10.30 5 -1 -40 -3.80 5.50 5 -1 -40 16.70 8.30 5 1 -40 11.60 6.90 -5 1 40 10.90 7.60 5 1 -40 -6.70 6.30 -4 -1 40 2.20 9.10 4 -1 -40 7.40 6.70 4 -1 -40 2.30 5.40 4 1 -40 8.00 6.00 -4 1 40 7.50 7.20 4 1 -40 -4.30 5.90 3 -1 -40 73.79 11.10 -3 -1 40 68.39 13.00 3 -1 -40 67.29 8.60 3 1 -40 67.99 10.50 3 1 -40 69.39 9.40 -3 1 40 57.69 10.60 -2 -1 40 22.70 9.00 2 -1 -40 2.40 5.10 2 -1 -40 6.20 6.50 -2 1 40 12.50 7.30 2 1 -40 15.20 6.60 2 1 -40 2.90 6.00 1 -1 -40 22.10 6.00 -1 -1 40 12.50 8.70 1 -1 -40 14.20 6.70 -1 1 40 15.50 7.30 -1 1 40 7.00 5.90 1 1 -40 21.30 6.90 0 -1 -40 11.90 5.90 0 -1 40 -1.60 8.40 0 1 40 2.70 6.00 0 1 40 3.20 6.80 0 1 -40 4.00 6.70 -1 -1 -40 46.20 10.50 1 -1 40 53.99 14.10 1 1 40 75.19 10.90 1 1 40 67.69 9.70 -1 1 -40 78.89 12.00 2 -1 40 28.60 10.10 -2 -1 -40 23.50 7.70 -2 1 -40 21.00 8.70 2 1 40 13.00 7.40 2 1 40 6.00 7.40 3 -1 40 -2.90 9.80 3 -1 40 11.40 9.50 3 1 40 18.20 8.30 3 1 40 39.30 9.20 -3 1 -40 28.10 10.00 4 -1 40 -13.70 11.10 4 -1 40 27.70 11.50 4 1 40 -13.60 8.00 4 1 40 9.30 9.40 -4 1 -40 33.80 11.50 4 -2 -40 200.48 13.00 4 2 -40 179.68 14.50 -4 2 40 161.38 14.20 4 2 -40 168.68 14.70 -3 -2 40 -0.80 10.50 3 -2 -40 11.60 5.70 3 -2 -40 8.60 6.90 3 2 -40 18.90 7.00 -3 2 40 24.60 7.50 3 2 -40 8.20 7.00 2 -2 -40 12.10 5.50 -2 -2 40 8.90 11.00 2 -2 -40 5.70 6.80 2 2 -40 7.60 7.00 -2 2 40 20.80 7.00 -2 2 40 8.20 6.20 -1 -2 40 5.20 10.50 -1 2 40 6.70 6.50 1 2 -40 14.20 7.60 -1 2 40 -4.00 6.00 0 -2 40 -6.60 10.50 0 2 40 7.10 6.80 0 2 -40 -13.40 7.10 0 2 40 1.10 6.30 1 -2 40 1.10 11.30 1 2 40 0.70 6.80 -1 2 -40 6.60 8.50 1 2 40 -1.70 6.40 2 -2 40 10.10 11.50 -2 2 -40 11.20 9.90 2 2 40 7.60 7.40 2 2 40 19.40 7.60 3 -2 40 19.80 12.90 3 2 40 -6.80 8.00 -3 2 -40 -6.20 10.30 3 2 40 6.00 8.10 4 0 -41 8.50 6.20 4 0 -41 2.90 7.20 -4 0 41 1.10 8.50 3 0 -41 84.29 11.40 -3 0 41 103.99 12.60 3 0 -41 96.09 10.40 2 0 -41 -9.30 6.00 -2 0 41 -2.80 7.70 2 0 -41 4.90 5.70 -1 0 41 139.69 14.20 1 0 -41 167.78 12.90 0 0 41 12.60 8.00 0 0 -41 4.60 6.50 1 0 41 513.15 28.90 -1 0 -41 496.45 27.60 2 0 41 10.30 8.00 2 0 41 5.20 8.60 -2 0 -41 -7.10 8.10 -3 0 -41 76.39 14.70 3 0 41 58.79 12.10 3 0 41 64.99 13.70 4 0 41 7.80 10.60 4 -1 -41 59.59 9.50 -4 -1 41 65.59 15.30 4 -1 -41 56.89 11.20 4 1 -41 40.80 9.80 -4 1 41 66.19 12.30 4 1 -41 54.09 11.10 3 -1 -41 5.30 6.90 -3 -1 41 1.30 9.60 3 -1 -41 1.50 5.70 -3 1 41 -6.80 7.30 3 1 -41 9.80 6.60 3 1 -41 5.10 6.60 -2 -1 41 18.50 9.50 2 -1 -41 17.70 7.30 2 -1 -41 13.40 5.70 2 1 -41 12.50 6.80 2 1 -41 24.10 7.20 -2 1 41 5.70 7.40 1 -1 -41 6.10 6.00 -1 -1 41 18.30 9.50 1 1 -41 10.60 7.00 -1 1 41 15.20 7.50 0 -1 41 67.29 14.70 0 -1 -41 72.29 10.30 0 1 41 49.80 9.50 0 1 41 66.69 11.30 0 1 -41 45.60 9.20 1 -1 41 -5.20 9.40 -1 -1 -41 -12.10 6.70 -1 1 -41 -4.90 7.90 1 1 41 0.00 6.90 1 1 41 -4.30 7.30 2 -1 41 17.10 10.70 -2 -1 -41 55.39 12.70 -2 1 -41 30.60 9.60 2 1 41 28.90 8.60 2 1 41 30.50 9.10 3 -1 41 19.10 11.30 -3 1 -41 2.60 10.30 3 1 41 21.50 9.30 3 1 41 12.50 8.60 3 -2 -41 34.00 9.30 3 2 -41 23.70 7.80 -3 2 41 27.30 8.10 3 2 -41 15.30 7.80 2 -2 -41 24.70 8.60 -2 -2 41 24.20 11.70 -2 2 41 15.40 7.50 2 2 -41 10.80 7.90 -1 -2 41 -23.20 11.00 -1 2 41 8.10 6.80 1 2 -41 8.80 7.80 -1 2 41 9.20 7.20 0 -2 41 18.30 12.30 0 2 -41 2.00 8.10 0 2 41 7.80 6.90 0 2 41 3.00 6.80 1 -2 41 20.20 12.10 1 2 41 47.90 10.30 -1 2 -41 49.20 11.10 1 2 41 38.70 8.80 2 -2 41 1.00 12.50 -2 2 -41 13.90 10.40 2 2 41 6.90 7.90 3 0 -42 1.40 6.70 3 0 -42 -2.70 6.10 -3 0 42 -13.00 8.40 2 0 -42 59.99 10.00 2 0 -42 32.60 8.20 -2 0 42 49.80 13.40 1 0 -42 7.40 7.00 -1 0 42 13.10 8.40 0 0 -42 93.49 12.10 0 0 42 94.19 14.60 -1 0 -42 -9.80 7.70 1 0 42 23.40 9.50 -2 0 -42 107.89 16.00 2 0 42 111.69 15.70 -3 0 -42 5.00 10.20 3 0 42 14.90 10.50 3 -1 -42 5.50 8.20 -3 -1 42 7.30 10.30 3 -1 -42 0.50 6.00 3 1 -42 -5.10 6.40 -3 1 42 16.40 8.00 3 1 -42 10.70 7.30 2 -1 -42 16.90 6.50 -2 -1 42 -11.20 9.80 2 -1 -42 9.50 7.50 -2 1 42 4.40 8.00 2 1 -42 8.70 7.00 1 -1 -42 44.60 9.60 -1 -1 42 8.80 9.90 1 1 -42 7.40 7.30 -1 1 42 11.80 8.30 0 -1 42 14.50 10.20 0 -1 -42 27.60 7.90 0 1 42 18.90 8.40 0 1 -42 30.10 8.70 -1 -1 -42 5.90 8.00 1 -1 42 2.70 10.00 -1 1 -42 -3.40 8.00 1 1 42 6.60 8.30 1 1 42 2.20 7.70 2 -1 42 77.19 16.20 -2 1 -42 84.99 15.30 2 1 42 91.99 13.00 2 1 42 64.89 14.30 1 2 -42 0.60 8.50 -1 2 42 1.80 8.10 0 2 42 39.50 10.50 0 2 -42 33.50 10.10 2 0 -43 10.40 7.40 -2 0 43 0.00 9.40 2 0 -43 12.20 7.20 -1 0 43 294.27 22.00 1 0 -43 305.47 19.40 0 0 43 16.10 9.70 0 0 -43 -1.40 8.20 1 0 43 -3.40 9.30 -1 0 -43 5.30 9.00 -1 -1 43 -0.30 11.00 1 -1 -43 3.60 7.20 1 1 -43 16.60 8.20 -1 1 43 7.20 9.00 0 -1 -43 31.20 8.40 0 -1 43 30.90 11.60 0 1 -43 14.00 8.80 0 1 43 23.30 10.40 _computing_structure_solution 'SHELXT 2014/4 (Sheldrick, 2014)' ; _shelx_hkl_checksum 31027 _shelx_res_file ; TITL d8-0437_a.res in P2(1)/n d8-0437_a.res created by SHELXL-2016/6 at 13:05:14 on 30-Jul-2021 REM Old TITL d8-0437 in P2(1)/n REM SHELXT solution in P2(1)/n REM R1 0.123, Rweak 0.004, Alpha 0.027, Orientation as input REM Formula found by SHELXT: C15 N4 O3 F CELL 0.71073 9.0919 5.2273 30.5813 90.000 92.042 90.000 ZERR 4.000 0.0005 0.0003 0.0018 0.000 0.002 0.000 LATT 1 SYMM 1/2 - X, 1/2 + Y, 1/2 - Z SFAC C H N O F UNIT 60 60 16 12 4 MERG 2 FMAP 2 PLAN 20 SIZE 0.07 0.41 0.57 ACTA BOND $H LIST 4 L.S. 10 HTAB O3 O2 EQIV $1 -x+1, -y, -z+1 HTAB N1 O2_$1 EQIV $2 -x+2, -y+1, -z+1 HTAB N4 N3_$2 HTAB N4 O3_$2 EQIV $3 -x+3/2, y+1/2, -z+3/2 HTAB N7 N7_$3 OMIT 0 0 4 OMIT -3 53 TEMP -173.00 WGHT 0.037400 1.009100 FVAR 0.79619 F5 5 0.993682 -0.141312 0.409261 11.00000 0.01989 0.01961 = 0.01791 -0.00542 0.00758 -0.00174 O2 4 0.610701 0.253209 0.518902 11.00000 0.01574 0.02021 = 0.02305 -0.01007 0.00653 -0.00471 O3 4 0.649441 0.658740 0.568040 11.00000 0.02227 0.03398 = 0.03690 -0.02389 0.01442 -0.01344 H3 2 0.632458 0.521999 0.551035 11.00000 0.06201 O4 4 0.431436 0.584115 0.596069 11.00000 0.02237 0.03200 = 0.02622 -0.01405 0.00786 -0.01280 N1 3 0.669537 -0.053701 0.470534 11.00000 0.01313 0.01494 = 0.01720 -0.00367 0.00296 -0.00490 H1 2 0.581372 -0.125605 0.474932 11.00000 0.03180 N3 3 0.836305 0.277733 0.488943 11.00000 0.01369 0.01348 = 0.01323 -0.00175 0.00106 -0.00251 N4 3 1.059721 0.291569 0.455853 11.00000 0.01538 0.01789 = 0.01782 -0.00531 0.00512 -0.00505 H4A 2 1.087209 0.431187 0.472879 11.00000 0.03267 H4B 2 1.121932 0.230403 0.438496 11.00000 0.02264 N7 3 0.641087 1.432305 0.739428 11.00000 0.02027 0.01515 = 0.01920 -0.00409 0.00010 -0.00316 H7 2 0.690469 1.569234 0.744165 11.00000 0.03151 C5 1 0.893806 -0.046925 0.436771 11.00000 0.01700 0.01425 = 0.01022 -0.00123 0.00292 0.00053 C6 1 0.763631 -0.160001 0.441893 11.00000 0.01833 0.01276 = 0.01258 -0.00229 -0.00005 -0.00133 AFIX 43 H6 2 0.737364 -0.310366 0.426010 11.00000 -1.20000 AFIX 0 C4 1 0.930942 0.178848 0.460845 11.00000 0.01488 0.01405 = 0.01075 0.00227 -0.00043 -0.00144 C18 1 0.544653 0.703142 0.595915 11.00000 0.01638 0.01714 = 0.01488 -0.00207 0.00126 -0.00133 C9 1 0.529601 1.119068 0.699881 11.00000 0.01384 0.01452 = 0.01611 -0.00159 -0.00036 0.00342 C2 1 0.704116 0.164341 0.493615 11.00000 0.01437 0.01451 = 0.01336 -0.00119 0.00038 -0.00123 C15 1 0.479398 1.108982 0.743956 11.00000 0.01411 0.01403 = 0.01711 -0.00222 -0.00129 0.00452 C17 1 0.584437 0.917305 0.627108 11.00000 0.01839 0.01746 = 0.01848 -0.00509 0.00227 -0.00511 AFIX 23 H17A 2 0.585964 1.080408 0.610676 11.00000 -1.20000 H17B 2 0.684707 0.887190 0.639744 11.00000 -1.20000 AFIX 0 C16 1 0.478063 0.941606 0.663967 11.00000 0.01644 0.01907 = 0.01752 -0.00445 0.00047 -0.00109 AFIX 23 H16A 2 0.382310 1.003665 0.651723 11.00000 -1.20000 H16B 2 0.461848 0.769952 0.676597 11.00000 -1.20000 AFIX 0 C8 1 0.626944 1.317439 0.698652 11.00000 0.01949 0.01658 = 0.01577 -0.00122 0.00104 0.00056 AFIX 43 H8 2 0.677637 1.369254 0.673504 11.00000 -1.20000 AFIX 0 C14 1 0.548890 1.309639 0.767469 11.00000 0.01475 0.01474 = 0.01833 -0.00124 -0.00112 0.00360 C13 1 0.521302 1.356564 0.811470 11.00000 0.02119 0.02094 = 0.01774 -0.00621 -0.00265 0.00390 AFIX 43 H13 2 0.567525 1.493847 0.826985 11.00000 -1.20000 AFIX 0 C10 1 0.381738 0.946811 0.765147 11.00000 0.01879 0.01643 = 0.02170 -0.00210 0.00116 0.00062 AFIX 43 H10 2 0.334692 0.809478 0.749864 11.00000 -1.20000 AFIX 0 C11 1 0.355409 0.991122 0.808759 11.00000 0.02522 0.02249 = 0.02245 0.00287 0.00615 0.00092 AFIX 43 H11 2 0.290024 0.882277 0.823606 11.00000 -1.20000 AFIX 0 C12 1 0.424006 1.194766 0.831375 11.00000 0.02813 0.02675 = 0.01515 -0.00165 0.00197 0.00706 AFIX 43 H12 2 0.402907 1.222065 0.861217 11.00000 -1.20000 AFIX 0 HKLF 4 REM d8-0437_a.res in P2(1)/n REM R1 = 0.0392 for 2672 Fo > 4sig(Fo) and 0.0453 for all 3015 data REM 228 parameters refined using 0 restraints END WGHT 0.0374 1.0088 REM Highest difference peak 0.244, deepest hole -0.256, 1-sigma level 0.052 Q1 1 0.6133 1.1597 0.7007 11.00000 0.05 0.24 Q2 1 0.9196 0.0511 0.4527 11.00000 0.05 0.24 Q3 1 0.4826 1.1170 0.7188 11.00000 0.05 0.23 Q4 1 0.5373 1.2592 0.6936 11.00000 0.05 0.21 Q5 1 0.4373 1.0449 0.8210 11.00000 0.05 0.21 Q6 1 0.8549 -0.1449 0.4523 11.00000 0.05 0.21 Q7 1 0.4407 1.3168 0.8168 11.00000 0.05 0.21 Q8 1 0.5737 0.7995 0.6139 11.00000 0.05 0.20 Q9 1 0.5618 1.2899 0.7914 11.00000 0.05 0.20 Q10 1 0.8091 -0.0361 0.4261 11.00000 0.05 0.20 Q11 1 0.5387 1.1593 0.7597 11.00000 0.05 0.19 Q12 1 0.4079 1.0585 0.7496 11.00000 0.05 0.19 Q13 1 0.5030 1.0518 0.6822 11.00000 0.05 0.19 Q14 1 0.4845 1.2367 0.7549 11.00000 0.05 0.19 Q15 1 0.4624 0.9778 0.7560 11.00000 0.05 0.18 Q16 1 0.5076 1.2277 0.8236 11.00000 0.05 0.17 Q17 1 0.4151 0.9363 0.7907 11.00000 0.05 0.17 Q18 1 0.4153 0.7138 0.7605 11.00000 0.05 0.17 Q19 1 0.6567 1.0078 0.6195 11.00000 0.05 0.16 Q20 1 0.8833 0.2169 0.4763 11.00000 0.05 0.15 ; _shelx_res_checksum 70123 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -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 F5 0.99368(9) -0.14131(16) 0.40926(3) 0.0190(2) Uani d 1 . . O O2 0.61070(11) 0.2532(2) 0.51890(3) 0.0195(2) Uani d 1 . . O O3 0.64944(12) 0.6587(2) 0.56804(4) 0.0307(3) Uani d 1 . . H H3 0.632(3) 0.522(5) 0.5510(8) 0.062(8) Uiso d 1 . . O O4 0.43144(12) 0.5841(2) 0.59607(4) 0.0267(3) Uani d 1 . . N N1 0.66954(13) -0.0537(2) 0.47053(4) 0.0150(3) Uani d 1 . . H H1 0.581(2) -0.126(4) 0.4749(6) 0.032(5) Uiso d 1 . . N N3 0.83630(12) 0.2777(2) 0.48894(4) 0.0135(2) Uani d 1 . . N N4 1.05972(13) 0.2916(3) 0.45585(4) 0.0169(3) Uani d 1 . . H H4A 1.087(2) 0.431(4) 0.4729(6) 0.033(5) Uiso d 1 . . H H4B 1.122(2) 0.230(4) 0.4385(6) 0.023(5) Uiso d 1 . . N N7 0.64109(14) 1.4323(3) 0.73943(4) 0.0182(3) Uani d 1 . . H H7 0.690(2) 1.569(4) 0.7442(6) 0.032(5) Uiso d 1 . . C C5 0.89381(15) -0.0469(3) 0.43677(4) 0.0138(3) Uani d 1 . . C C6 0.76363(15) -0.1600(3) 0.44189(4) 0.0146(3) Uani d 1 . . H H6 0.737364 -0.310366 0.426010 0.017 Uiso calc 1 . . C C4 0.93094(15) 0.1788(3) 0.46085(4) 0.0132(3) Uani d 1 . . C C18 0.54465(15) 0.7031(3) 0.59592(4) 0.0161(3) Uani d 1 . . C C9 0.52960(15) 1.1191(3) 0.69988(4) 0.0148(3) Uani d 1 . . C C2 0.70412(15) 0.1643(3) 0.49362(4) 0.0141(3) Uani d 1 . . C C15 0.47940(15) 1.1090(3) 0.74396(4) 0.0151(3) Uani d 1 . . C C17 0.58444(16) 0.9173(3) 0.62711(5) 0.0181(3) Uani d 1 . . H H17A 0.585964 1.080408 0.610676 0.022 Uiso calc 1 . . H H17B 0.684707 0.887190 0.639744 0.022 Uiso calc 1 . . C C16 0.47806(15) 0.9416(3) 0.66397(5) 0.0177(3) Uani d 1 . . H H16A 0.382310 1.003665 0.651723 0.021 Uiso calc 1 . . H H16B 0.461848 0.769952 0.676597 0.021 Uiso calc 1 . . C C8 0.62694(16) 1.3174(3) 0.69865(5) 0.0173(3) Uani d 1 . . H H8 0.677637 1.369254 0.673504 0.021 Uiso calc 1 . . C C14 0.54889(15) 1.3096(3) 0.76747(5) 0.0160(3) Uani d 1 . . C C13 0.52130(16) 1.3566(3) 0.81147(5) 0.0200(3) Uani d 1 . . H H13 0.567525 1.493847 0.826985 0.024 Uiso calc 1 . . C C10 0.38174(16) 0.9468(3) 0.76515(5) 0.0190(3) Uani d 1 . . H H10 0.334692 0.809478 0.749864 0.023 Uiso calc 1 . . C C11 0.35541(18) 0.9911(3) 0.80876(5) 0.0233(3) Uani d 1 . . H H11 0.290024 0.882277 0.823606 0.028 Uiso calc 1 . . C C12 0.42401(17) 1.1948(3) 0.83137(5) 0.0233(3) Uani d 1 . . H H12 0.402907 1.222065 0.861217 0.028 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 F5 0.0199(4) 0.0196(4) 0.0179(4) -0.0017(3) 0.0076(3) -0.0054(3) O2 0.0157(5) 0.0202(6) 0.0230(5) -0.0047(4) 0.0065(4) -0.0101(4) O3 0.0223(6) 0.0340(7) 0.0369(7) -0.0134(5) 0.0144(5) -0.0239(6) O4 0.0224(6) 0.0320(7) 0.0262(6) -0.0128(5) 0.0079(5) -0.0140(5) N1 0.0131(6) 0.0149(6) 0.0172(6) -0.0049(5) 0.0030(5) -0.0037(5) N3 0.0137(6) 0.0135(6) 0.0132(5) -0.0025(5) 0.0011(4) -0.0017(5) N4 0.0154(6) 0.0179(6) 0.0178(6) -0.0050(5) 0.0051(5) -0.0053(5) N7 0.0203(6) 0.0151(6) 0.0192(6) -0.0032(5) 0.0001(5) -0.0041(5) C5 0.0170(7) 0.0143(7) 0.0102(6) 0.0005(5) 0.0029(5) -0.0012(5) C6 0.0183(7) 0.0128(7) 0.0126(6) -0.0013(6) -0.0001(5) -0.0023(5) C4 0.0149(6) 0.0140(7) 0.0108(6) -0.0014(5) -0.0004(5) 0.0023(5) C18 0.0164(7) 0.0171(7) 0.0149(6) -0.0013(6) 0.0013(5) -0.0021(6) C9 0.0138(6) 0.0145(7) 0.0161(7) 0.0034(5) -0.0004(5) -0.0016(5) C2 0.0144(7) 0.0145(7) 0.0134(6) -0.0012(5) 0.0004(5) -0.0012(5) C15 0.0141(6) 0.0140(7) 0.0171(7) 0.0045(5) -0.0013(5) -0.0022(5) C17 0.0184(7) 0.0175(7) 0.0185(7) -0.0051(6) 0.0023(6) -0.0051(6) C16 0.0164(7) 0.0191(7) 0.0175(7) -0.0011(6) 0.0005(5) -0.0044(6) C8 0.0195(7) 0.0166(7) 0.0158(7) 0.0006(6) 0.0010(5) -0.0012(6) C14 0.0147(6) 0.0147(7) 0.0183(7) 0.0036(6) -0.0011(5) -0.0012(6) C13 0.0212(7) 0.0209(8) 0.0177(7) 0.0039(6) -0.0027(6) -0.0062(6) C10 0.0188(7) 0.0164(7) 0.0217(7) 0.0006(6) 0.0012(6) -0.0021(6) C11 0.0252(8) 0.0225(8) 0.0225(8) 0.0009(6) 0.0062(6) 0.0029(6) C12 0.0281(8) 0.0268(8) 0.0152(7) 0.0071(7) 0.0020(6) -0.0017(6) 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' 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' F F 0.0171 0.0103 '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 C18 O3 H3 . . 113.7(16) ? C6 N1 C2 . . 122.11(12) ? C6 N1 H1 . . 120.5(13) ? C2 N1 H1 . . 117.3(13) ? C4 N3 C2 . . 119.45(12) ? C4 N4 H4A . . 120.5(12) ? C4 N4 H4B . . 121.0(13) ? H4A N4 H4B . . 118.3(17) ? C14 N7 C8 . . 108.61(13) ? C14 N7 H7 . . 127.7(13) ? C8 N7 H7 . . 123.1(13) ? C6 C5 F5 . . 121.88(13) ? C6 C5 C4 . . 120.00(12) ? F5 C5 C4 . . 118.12(12) ? C5 C6 N1 . . 118.23(13) ? C5 C6 H6 . . 120.9 ? N1 C6 H6 . . 120.9 ? N4 C4 N3 . . 119.50(13) ? N4 C4 C5 . . 120.20(12) ? N3 C4 C5 . . 120.30(12) ? O4 C18 O3 . . 123.26(13) ? O4 C18 C17 . . 124.62(13) ? O3 C18 C17 . . 112.13(12) ? C8 C9 C15 . . 106.33(12) ? C8 C9 C16 . . 129.48(13) ? C15 C9 C16 . . 124.18(13) ? O2 C2 N3 . . 121.69(13) ? O2 C2 N1 . . 118.43(12) ? N3 C2 N1 . . 119.89(12) ? C10 C15 C14 . . 119.60(13) ? C10 C15 C9 . . 132.98(14) ? C14 C15 C9 . . 107.42(13) ? C18 C17 C16 . . 112.82(12) ? C18 C17 H17A . . 109.0 ? C16 C17 H17A . . 109.0 ? C18 C17 H17B . . 109.0 ? C16 C17 H17B . . 109.0 ? H17A C17 H17B . . 107.8 ? C9 C16 C17 . . 113.90(12) ? C9 C16 H16A . . 108.8 ? C17 C16 H16A . . 108.8 ? C9 C16 H16B . . 108.8 ? C17 C16 H16B . . 108.8 ? H16A C16 H16B . . 107.7 ? C9 C8 N7 . . 110.12(13) ? C9 C8 H8 . . 124.9 ? N7 C8 H8 . . 124.9 ? N7 C14 C13 . . 130.58(14) ? N7 C14 C15 . . 107.49(12) ? C13 C14 C15 . . 121.93(14) ? C12 C13 C14 . . 117.14(14) ? C12 C13 H13 . . 121.4 ? C14 C13 H13 . . 121.4 ? C11 C10 C15 . . 118.59(14) ? C11 C10 H10 . . 120.7 ? C15 C10 H10 . . 120.7 ? C10 C11 C12 . . 120.87(15) ? C10 C11 H11 . . 119.6 ? C12 C11 H11 . . 119.6 ? C13 C12 C11 . . 121.85(14) ? C13 C12 H12 . . 119.1 ? C11 C12 H12 . . 119.1 ? 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 F5 C5 . 1.3529(15) ? O2 C2 . 1.2578(17) ? O3 C18 . 1.3214(17) ? O3 H3 . 0.89(3) ? O4 C18 . 1.2029(18) ? N1 C6 . 1.3642(18) ? N1 C2 . 1.3712(18) ? N1 H1 . 0.90(2) ? N3 C4 . 1.3411(17) ? N3 C2 . 1.3522(18) ? N4 C4 . 1.3244(18) ? N4 H4A . 0.93(2) ? N4 H4B . 0.852(19) ? N7 C14 . 1.3785(19) ? N7 C8 . 1.3859(19) ? N7 H7 . 0.85(2) ? C5 C6 . 1.337(2) ? C5 C4 . 1.425(2) ? C6 H6 . 0.9500 ? C18 C17 . 1.506(2) ? C9 C8 . 1.365(2) ? C9 C15 . 1.4393(19) ? C9 C16 . 1.500(2) ? C15 C10 . 1.403(2) ? C15 C14 . 1.409(2) ? C17 C16 . 1.5165(19) ? C17 H17A . 0.9900 ? C17 H17B . 0.9900 ? C16 H16A . 0.9900 ? C16 H16B . 0.9900 ? C8 H8 . 0.9500 ? C14 C13 . 1.399(2) ? C13 C12 . 1.381(2) ? C13 H13 . 0.9500 ? C10 C11 . 1.383(2) ? C10 H10 . 0.9500 ? C11 C12 . 1.403(2) ? C11 H11 . 0.9500 ? C12 H12 . 0.9500 ? 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 O3 H3 O2 . 0.89(3) 1.72(3) 2.6150(15) 177(2) N1 H1 O2 3_656 0.90(2) 1.89(2) 2.7825(16) 175.0(19) N4 H4A N3 3_766 0.93(2) 2.03(2) 2.9494(17) 175.2(18) N4 H4B O3 3_766 0.852(19) 2.174(18) 2.7805(16) 128.0(16) N7 H7 N7 2_656 0.85(2) 2.48(2) 3.3287(16) 173.1(18) _cod_database_fobs_code 2312680