#------------------------------------------------------------------------------ #$Date: 2024-11-01 03:55:28 +0100 (Fri, 01 Nov 2024) $ #$Revision: 295712 $ #$URL: svn://www.crystallography.net/cod/cif/2/02/32/2023299.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_2023299 loop_ _publ_author_name 'Assila, Hamza' 'Zaoui, Younes' 'Kalonji Mubengayi, Camille' 'Guerrab, Walid' 'Alsubari, Abdulsalam' 'Mague, Joel T.' 'Ramli, Youssef' 'Ansar, Mhammed' _publ_section_title ; Synthesis, crystal structure and Hirshfeld surface analysis of 2-{4-[(2-chlorophenyl)methyl]-3-methyl-6-oxopyridazin-1-yl}-N-phenylacetamide ; _journal_coeditor_code VM2308 _journal_issue 11 _journal_name_full 'Acta Crystallographica Section E Crystallographic Communications' _journal_page_first 1221 _journal_page_last 1225 _journal_paper_doi 10.1107/S2056989024010296 _journal_volume 80 _journal_year 2024 _chemical_absolute_configuration ad _chemical_formula_iupac 'C20 H18 Cl N3 O2' _chemical_formula_moiety 'C20 H18 Cl N3 O2' _chemical_formula_sum 'C20 H18 Cl N3 O2' _chemical_formula_weight 367.82 _chemical_name_systematic 2-{4-[(2-Chlorophenyl)methyl]-3-methyl-6-oxopyridazin-1-yl}-N-phenylacetamide _space_group_crystal_system monoclinic _space_group_IT_number 4 _space_group_name_Hall 'P 2yb' _space_group_name_H-M_alt 'P 1 21 1' _atom_sites_solution_hydrogens mixed _audit_creation_method SHELXL-2019/1 _cell_angle_alpha 90 _cell_angle_beta 110.901(2) _cell_angle_gamma 90 _cell_formula_units_Z 2 _cell_length_a 10.1898(6) _cell_length_b 6.7445(4) _cell_length_c 14.2538(11) _cell_measurement_reflns_used 9927 _cell_measurement_temperature 125(2) _cell_measurement_theta_max 26.402 _cell_measurement_theta_min 3.042 _cell_volume 915.13(10) _computing_cell_refinement ; SAINT (Bruker, 2021) ; _computing_data_collection ; APEX4 (Bruker, 2021) ; _computing_data_reduction ; SAINT (Bruker, 2021) ; _computing_molecular_graphics ; DIAMOND (Brandenburg & Putz, 2012) ; _computing_publication_material ; SHELXTL (Sheldrick, 2008) ; _computing_structure_refinement ; SHELXL-2019/1 (Sheldrick, 2015b) ; _computing_structure_solution ; SHELXT (Sheldrick, 2015a) ; _diffrn_ambient_temperature 125(2) _diffrn_detector_area_resol_mean 7.3910 _diffrn_measured_fraction_theta_full 0.995 _diffrn_measured_fraction_theta_max 0.995 _diffrn_measurement_device 'Bruker D8 QUEST PHOTON 3 diffractometer' _diffrn_measurement_device_type 'Bruker D8 QUEST PHOTON 3 diffractometer' _diffrn_measurement_method '\f and \w scans' _diffrn_radiation_monochromator graphite _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0388 _diffrn_reflns_av_unetI/netI 0.0304 _diffrn_reflns_limit_h_max 12 _diffrn_reflns_limit_h_min -12 _diffrn_reflns_limit_k_max 8 _diffrn_reflns_limit_k_min -8 _diffrn_reflns_limit_l_max 17 _diffrn_reflns_limit_l_min -17 _diffrn_reflns_number 21487 _diffrn_reflns_theta_full 26.400 _diffrn_reflns_theta_max 26.400 _diffrn_reflns_theta_min 2.139 _diffrn_source 'fine-focus sealed tube' _diffrn_source_current 30.0 _diffrn_source_power 1.50 _diffrn_source_voltage 50 _exptl_absorpt_coefficient_mu 0.228 _exptl_absorpt_correction_T_max 0.99 _exptl_absorpt_correction_T_min 0.92 _exptl_absorpt_correction_type numerical _exptl_absorpt_process_details ; (SADABS; Krause et al., 2015) ; _exptl_crystal_colour colourless _exptl_crystal_density_diffrn 1.335 _exptl_crystal_density_method 'not measured' _exptl_crystal_description plate _exptl_crystal_F_000 384 _exptl_crystal_size_max 0.350 _exptl_crystal_size_mid 0.323 _exptl_crystal_size_min 0.054 _refine_diff_density_max 0.485 _refine_diff_density_min -0.172 _refine_ls_abs_structure_details ; Flack x determined using 1318 quotients [(I^+^)-(I^-^)]/[(I^+^)+(I^-^)] (Parsons et al., 2013) ; _refine_ls_abs_structure_Flack 0.06(3) _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.087 _refine_ls_hydrogen_treatment mixed _refine_ls_matrix_type full _refine_ls_number_parameters 237 _refine_ls_number_reflns 3700 _refine_ls_number_restraints 4 _refine_ls_restrained_S_all 1.087 _refine_ls_R_factor_all 0.0552 _refine_ls_R_factor_gt 0.0493 _refine_ls_shift/su_max 0.000 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0454P)^2^+0.4761P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1082 _refine_ls_wR_factor_ref 0.1109 _reflns_number_gt 3381 _reflns_number_total 3700 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file vm2308.cif _cod_data_source_block I _cod_original_sg_symbol_H-M 'P 21' _cod_database_code 2023299 _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 0.924 _shelx_estimated_absorpt_t_max 0.988 _shelx_hkl_file ; 2 0 -2 8019.60 300.97 -2 0 2 7926.51 300.97 -2 0 2 7880.51 300.97 -3 0 3 1709.13 66.89 3 0 -3 1784.02 67.39 3 0 -3 1703.63 66.89 -3 0 3 1708.33 66.89 -3 0 3 1825.02 67.29 -3 0 3 1681.03 66.79 3 0 -3 1753.22 66.89 -3 0 3 1752.32 66.89 4 0 -4 546.95 22.70 -4 0 4 542.35 22.20 -4 0 4 531.85 22.20 -4 0 4 587.14 23.50 -4 0 4 524.65 22.10 4 0 -4 562.54 22.30 4 0 -4 520.85 23.00 4 0 -4 543.75 22.20 -4 0 4 542.25 22.30 5 0 -5 1362.66 53.29 -5 0 5 1305.67 53.19 5 0 -5 1385.46 53.19 -5 0 5 1399.86 53.99 -5 0 5 1375.86 53.09 -5 0 5 1292.87 52.99 5 0 -5 1390.76 53.89 -5 0 5 1343.77 53.19 5 0 -5 1346.07 53.19 -6 0 6 215.38 10.50 6 0 -6 229.78 10.80 6 0 -6 195.58 10.80 -6 0 6 214.38 10.50 6 0 -6 198.48 10.40 -6 0 6 214.78 11.10 -6 0 6 181.38 10.10 6 0 -6 197.88 10.30 -7 0 7 26.90 4.50 -7 0 7 20.40 4.50 7 0 -7 17.80 4.20 7 0 -7 23.70 4.20 -7 0 7 27.30 4.50 -7 0 7 25.60 4.20 7 0 -7 26.60 3.90 8 0 -8 17.30 4.50 -8 0 8 28.40 4.60 8 0 -8 19.30 4.40 -8 0 8 19.60 4.90 -8 0 8 25.50 5.00 8 0 -8 14.70 4.50 -8 0 8 19.40 4.30 -9 0 9 24.30 5.40 -9 0 9 22.60 5.70 9 0 -9 20.40 5.30 -9 0 9 26.80 5.90 9 0 -9 28.40 5.50 -10 0 10 83.59 7.00 -10 0 10 64.59 7.90 -10 0 10 85.99 7.60 10 0 -10 78.59 7.70 -11 0 11 13.50 6.00 11 0 -11 16.70 5.40 -11 0 11 28.30 6.50 0 1 0 -1.30 1.00 0 1 0 -0.20 1.00 0 -1 0 0.00 1.00 1 1 -1 1596.24 55.79 1 1 -1 1422.16 55.49 -1 1 1 1440.86 55.69 1 1 -1 1426.46 55.59 1 1 -1 1411.56 55.49 1 1 -1 1406.56 55.59 -1 1 1 1520.55 55.59 -1 -1 1 1401.46 55.49 -1 -1 1 1441.76 55.59 -1 -1 1 1438.16 55.49 2 1 -2 1262.57 49.20 2 1 -2 1365.66 49.50 2 1 -2 1255.67 49.20 2 1 -2 1272.87 49.20 -2 1 2 1293.77 49.20 2 1 -2 1225.78 49.10 -2 1 2 1278.27 48.90 2 1 -2 1297.37 49.20 2 -1 -2 1247.18 49.00 -2 -1 2 1154.28 49.10 2 -1 -2 1295.87 49.30 -2 -1 2 1251.57 49.20 -2 -1 2 1390.76 49.50 -2 -1 2 1261.47 49.20 -2 -1 2 1249.28 49.30 -2 -1 2 1248.98 49.20 3 1 -3 2708.73 103.99 3 1 -3 2669.63 103.89 3 1 -3 2835.22 104.29 3 1 -3 2715.73 103.99 3 1 -3 2738.93 103.89 3 1 -3 2616.54 103.59 -3 1 3 2801.52 103.29 -3 1 3 2833.92 104.09 -3 -1 3 2592.34 103.59 -3 -1 3 2639.74 103.89 -3 -1 3 2662.13 103.89 -3 -1 3 2787.12 104.29 3 -1 -3 2653.03 103.39 -3 -1 3 2653.03 103.89 -3 -1 3 2683.43 103.89 3 -1 -3 2780.42 104.09 4 1 -4 41.50 4.00 -4 1 4 39.80 2.80 4 1 -4 33.70 3.00 -4 1 4 42.20 4.00 4 1 -4 37.60 4.10 -4 1 4 40.00 3.40 4 1 -4 37.10 4.20 4 1 -4 39.40 4.30 4 1 -4 33.30 3.80 -4 -1 4 39.60 4.10 -4 -1 4 50.99 4.50 -4 -1 4 33.70 3.00 -4 -1 4 37.60 4.10 4 -1 -4 36.10 3.20 4 -1 -4 39.60 2.70 -4 -1 4 42.40 4.20 4 -1 -4 40.80 4.00 -4 -1 4 31.60 4.10 -5 1 5 267.67 12.00 5 1 -5 267.37 12.80 5 1 -5 286.57 13.10 -5 1 5 275.47 12.10 -5 1 5 256.17 11.90 5 1 -5 277.97 12.80 5 1 -5 272.97 12.60 5 1 -5 261.97 11.70 5 1 -5 270.07 12.80 -5 1 5 282.47 12.90 5 -1 -5 257.87 12.10 -5 -1 5 253.37 12.60 5 -1 -5 259.77 11.80 -5 -1 5 262.37 12.70 5 -1 -5 261.37 11.90 -5 -1 5 271.67 12.80 -5 -1 5 265.77 12.80 -5 -1 5 253.87 11.70 5 -1 -5 276.47 13.00 -5 -1 5 304.67 13.40 -6 1 6 31.20 3.90 6 1 -6 30.50 3.10 -6 1 6 33.20 3.80 -6 1 6 36.10 3.90 6 1 -6 34.50 4.80 6 1 -6 33.80 4.50 6 1 -6 31.00 4.70 6 1 -6 34.70 4.20 6 1 -6 32.20 4.30 -6 1 6 27.70 4.20 -6 -1 6 36.20 4.50 6 -1 -6 27.80 3.90 -6 -1 6 31.20 4.70 6 -1 -6 30.20 3.70 6 -1 -6 32.80 3.50 6 -1 -6 34.50 4.50 -6 -1 6 41.30 4.60 -6 -1 6 29.90 3.00 -6 -1 6 29.50 4.50 -6 -1 6 30.70 4.70 7 1 -7 95.49 7.30 -7 1 7 91.39 6.40 -7 1 7 94.19 6.60 -7 1 7 102.09 6.40 7 1 -7 111.79 7.40 -7 1 7 105.49 7.70 7 1 -7 104.49 7.50 7 1 -7 99.69 7.50 -7 -1 7 104.49 7.40 -7 -1 7 101.89 7.10 7 -1 -7 100.99 6.40 7 -1 -7 99.29 6.70 -7 -1 7 96.89 7.40 7 -1 -7 109.79 7.70 7 -1 -7 93.09 6.50 -7 -1 7 109.89 8.10 8 1 -8 8.10 3.80 -8 1 8 5.00 3.30 -8 1 8 7.80 4.10 8 1 -8 8.40 3.90 -8 1 8 5.70 2.70 -8 1 8 9.20 3.20 8 1 -8 4.10 3.20 8 1 -8 7.30 3.90 8 -1 -8 0.90 4.30 -8 -1 8 8.30 3.40 8 -1 -8 4.80 3.30 -8 -1 8 4.50 3.60 -8 -1 8 1.70 3.70 -8 -1 8 5.40 4.00 8 -1 -8 4.00 3.10 8 -1 -8 4.70 4.00 -9 1 9 92.29 7.40 9 1 -9 74.39 7.00 9 1 -9 53.59 10.80 -9 1 9 78.49 6.40 9 1 -9 77.59 7.60 -9 1 9 75.79 7.70 9 -1 -9 75.29 8.00 9 -1 -9 88.09 7.00 -9 -1 9 93.59 7.10 -9 -1 9 72.89 7.70 -9 -1 9 81.99 8.50 9 -1 -9 67.09 5.60 10 1 -10 16.10 5.70 10 1 -10 13.30 4.50 -10 1 10 14.70 4.60 -10 1 10 12.70 5.00 -10 -1 10 13.60 4.70 10 -1 -10 13.30 4.40 -10 -1 10 12.60 4.90 -10 -1 10 12.40 4.40 -11 1 11 6.10 4.50 -11 1 11 0.90 4.70 11 1 -11 12.20 5.40 11 -1 -11 1.90 4.30 -11 -1 11 5.70 5.10 -11 -1 11 6.30 5.30 0 2 0 61.19 4.80 0 2 0 77.49 4.40 0 -2 0 76.99 4.50 -1 2 1 9.40 2.30 1 2 -1 11.70 2.20 1 2 -1 12.30 2.50 1 2 -1 9.90 2.20 -1 2 1 5.80 2.10 1 2 -1 10.20 2.10 1 2 -1 7.20 2.30 1 2 -1 11.80 2.20 -1 -2 1 13.40 2.60 1 -2 -1 10.60 2.40 -1 -2 1 10.70 2.50 -1 -2 1 7.90 2.30 -2 2 2 989.30 36.90 2 2 -2 939.01 36.40 2 2 -2 909.01 36.40 -2 2 2 1037.80 36.70 2 2 -2 896.61 36.40 2 2 -2 911.31 36.40 -2 2 2 949.40 36.40 2 2 -2 842.52 36.90 2 2 -2 1000.70 36.90 -2 -2 2 881.61 36.30 -2 -2 2 869.01 36.30 -2 -2 2 892.51 36.40 -2 -2 2 887.81 36.30 -2 -2 2 861.21 36.80 -2 -2 2 996.20 36.90 -3 2 3 303.17 13.10 3 2 -3 275.57 13.10 3 2 -3 295.17 13.40 -3 2 3 308.07 13.20 3 2 -3 319.87 13.60 3 2 -3 312.17 13.40 3 2 -3 284.97 13.40 3 2 -3 296.67 13.30 -3 -2 3 332.97 13.90 -3 -2 3 305.77 13.30 -3 -2 3 264.67 13.30 -3 -2 3 296.37 13.30 -3 -2 3 302.27 13.30 -3 -2 3 284.57 13.20 4 2 -4 301.17 13.90 4 2 -4 270.97 13.50 4 2 -4 304.47 14.10 4 2 -4 293.97 13.80 -4 2 4 307.37 13.80 -4 2 4 295.77 13.10 4 2 -4 302.57 13.90 4 2 -4 299.67 13.80 4 -2 -4 339.47 14.20 -4 -2 4 303.17 13.90 -4 -2 4 308.57 14.00 -4 -2 4 338.27 14.50 -4 -2 4 293.27 13.80 -4 -2 4 304.87 13.90 -4 -2 4 302.67 13.90 5 2 -5 453.15 19.60 5 2 -5 465.75 20.10 5 2 -5 456.15 20.10 5 2 -5 461.55 20.10 5 2 -5 467.05 20.10 -5 2 5 463.35 20.00 5 2 -5 490.45 21.00 -5 2 5 443.16 18.90 -5 -2 5 450.45 20.00 -5 -2 5 433.46 19.60 -5 -2 5 442.76 19.90 5 -2 -5 455.85 20.20 -5 -2 5 456.85 20.10 -5 -2 5 465.85 20.10 -5 -2 5 469.25 20.60 6 2 -6 188.38 10.00 6 2 -6 174.98 10.20 6 2 -6 175.58 9.30 6 2 -6 174.28 10.20 6 2 -6 172.98 10.20 6 2 -6 187.18 10.50 -6 2 6 175.28 8.60 -6 2 6 191.28 10.30 6 -2 -6 185.68 10.40 -6 -2 6 174.98 9.90 -6 -2 6 196.68 10.50 -6 -2 6 190.28 10.40 -6 -2 6 188.98 10.80 -7 2 7 84.79 7.10 7 2 -7 90.69 6.90 7 2 -7 83.59 7.30 7 2 -7 79.09 6.90 7 2 -7 80.69 7.50 7 2 -7 72.29 6.40 -7 2 7 83.39 5.70 -7 -2 7 62.39 6.90 -7 -2 7 79.09 7.20 7 -2 -7 78.59 6.80 -7 -2 7 79.39 6.70 -7 -2 7 71.59 7.20 -8 2 8 116.19 7.50 8 2 -8 125.19 8.90 8 2 -8 128.89 9.30 8 2 -8 120.59 9.50 8 2 -8 119.59 9.10 8 2 -8 111.09 9.10 -8 2 8 119.59 9.10 -8 -2 8 118.79 9.10 -8 -2 8 122.49 9.40 -8 -2 8 118.99 8.90 -8 -2 8 130.79 9.00 8 -2 -8 126.69 9.20 8 -2 -8 117.39 7.60 9 2 -9 37.50 6.50 9 2 -9 33.20 6.00 9 2 -9 37.00 6.90 -9 2 9 34.50 6.50 9 -2 -9 26.90 6.00 -9 -2 9 44.00 6.30 -9 -2 9 40.00 6.90 -9 -2 9 42.40 7.00 10 2 -10 11.00 5.50 -10 2 10 17.20 5.20 -10 2 10 19.50 4.40 10 2 -10 15.00 5.30 -10 -2 10 16.50 5.80 -10 -2 10 24.70 6.10 -10 -2 10 11.90 5.90 -11 2 11 28.10 6.60 11 2 -11 23.50 6.60 -11 -2 11 36.90 8.10 -11 -2 11 16.70 6.80 0 3 0 1.90 2.20 0 3 0 3.10 2.20 0 3 0 -1.30 2.10 0 -3 0 0.20 2.00 1 3 -1 432.26 17.10 1 3 -1 397.36 16.40 -1 3 1 388.66 18.00 1 3 -1 391.86 16.50 -1 3 1 410.76 16.80 1 3 -1 392.06 16.50 -1 3 1 412.06 17.90 -1 -3 1 360.96 16.40 -1 -3 1 375.56 16.30 -1 -3 1 425.26 17.30 1 -3 -1 414.36 16.90 -1 -3 1 373.46 16.40 -1 -3 1 360.46 16.40 -2 3 2 2181.48 81.29 2 3 -2 2070.99 80.09 2 3 -2 1903.81 81.09 2 3 -2 2042.40 80.09 2 3 -2 2081.39 79.99 -2 3 2 1978.10 80.09 -2 3 2 2145.99 81.09 2 3 -2 2102.99 80.59 -2 -3 2 2094.69 79.99 -2 -3 2 2106.09 80.59 -3 3 3 458.65 18.40 3 3 -3 430.86 18.40 3 3 -3 407.56 18.30 3 3 -3 407.26 18.40 3 3 -3 382.56 19.00 -3 3 3 423.66 19.10 -3 3 3 459.25 18.50 3 3 -3 432.46 18.30 -3 3 3 447.36 18.70 3 3 -3 429.66 18.70 -3 -3 3 392.56 18.10 -3 -3 3 418.66 18.30 -3 -3 3 405.76 19.10 -3 -3 3 428.76 18.80 -4 3 4 13.80 3.20 -4 3 4 12.90 3.30 -4 3 4 14.00 3.10 4 3 -4 13.70 3.30 4 3 -4 12.10 3.60 4 3 -4 9.70 3.10 4 3 -4 13.00 3.30 -4 -3 4 11.50 3.40 -4 -3 4 11.00 3.10 -4 -3 4 11.10 3.20 -4 -3 4 9.70 3.20 5 3 -5 161.28 9.60 5 3 -5 152.28 9.20 -5 3 5 161.48 8.50 5 3 -5 155.98 9.30 -5 3 5 172.48 9.00 -5 3 5 163.88 9.10 5 3 -5 157.58 9.40 5 3 -5 170.48 9.50 -5 -3 5 146.79 9.20 -5 -3 5 161.28 9.20 -5 -3 5 158.28 9.70 -5 -3 5 160.18 9.20 6 3 -6 195.68 11.00 6 3 -6 187.48 10.80 6 3 -6 170.98 10.70 -6 3 6 184.68 9.90 -6 3 6 171.08 9.20 6 3 -6 182.18 10.60 6 3 -6 167.58 10.10 -6 3 6 174.48 10.20 -6 -3 6 186.98 11.20 -6 -3 6 182.08 10.70 -6 -3 6 183.58 10.70 -6 -3 6 184.98 10.60 7 3 -7 222.88 12.80 7 3 -7 244.68 13.30 -7 3 7 214.88 12.50 -7 3 7 209.08 12.30 -7 3 7 209.38 10.70 7 3 -7 223.08 12.10 7 3 -7 241.58 13.20 -7 -3 7 234.18 14.00 -7 -3 7 217.38 12.80 -7 -3 7 234.78 13.20 -7 -3 7 248.48 13.20 8 3 -8 147.09 9.90 8 3 -8 179.38 11.80 8 3 -8 170.58 11.10 8 3 -8 161.78 10.70 -8 3 8 158.88 8.70 8 3 -8 157.08 10.80 -8 3 8 182.58 11.00 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4 -3 387.96 18.10 3 4 -3 399.16 17.60 -3 4 3 378.36 17.50 3 4 -3 361.76 17.30 3 4 -3 397.56 17.70 -3 4 3 400.46 19.70 -3 -4 3 427.56 18.40 -3 -4 3 394.16 17.50 -3 -4 3 383.86 17.40 -3 -4 3 406.36 17.70 -4 4 4 79.39 5.90 4 4 -4 65.99 6.70 4 4 -4 76.39 6.20 4 4 -4 77.19 6.40 4 4 -4 76.69 6.50 -4 4 4 74.89 6.50 -4 4 4 78.09 5.90 -4 4 4 81.79 7.40 4 4 -4 73.69 6.20 -4 -4 4 70.79 6.40 -4 -4 4 69.09 6.00 -4 -4 4 79.09 6.90 -4 -4 4 66.09 6.10 -4 -4 4 68.89 6.10 -5 4 5 360.36 19.50 5 4 -5 355.46 17.00 5 4 -5 376.56 17.20 -5 4 5 352.76 17.40 -5 4 5 362.56 17.00 5 4 -5 354.46 17.80 5 4 -5 350.86 17.30 -5 4 5 333.87 16.70 5 4 -5 378.36 17.40 -5 -4 5 342.87 17.00 -5 -4 5 362.66 17.10 -5 -4 5 359.16 17.70 -5 -4 5 344.27 16.80 -5 -4 5 352.16 17.00 6 4 -6 88.79 7.50 6 4 -6 91.69 7.30 6 4 -6 81.99 7.50 -6 4 6 91.19 7.10 6 4 -6 78.79 8.10 6 4 -6 82.69 7.80 -6 4 6 90.69 8.90 -6 4 6 85.59 7.00 -6 4 6 87.79 6.90 6 4 -6 76.79 7.40 -6 -4 6 93.59 7.80 -6 -4 6 103.59 7.90 -6 -4 6 80.69 8.10 -6 -4 6 84.99 7.40 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475.35 23.30 -9 -3 6 453.55 24.10 -9 -3 6 419.16 22.30 -9 -3 6 465.75 21.90 8 3 -5 34.80 5.70 8 3 -5 13.90 4.60 8 3 -5 9.00 3.50 8 3 -5 20.00 5.00 -8 3 5 25.60 5.50 8 3 -5 15.50 5.40 8 3 -5 16.80 4.80 -8 -3 5 36.80 8.30 -8 -3 5 22.20 7.60 -8 -3 5 28.30 6.20 7 3 -4 169.08 11.20 7 3 -4 154.58 9.90 7 3 -4 184.38 11.00 7 3 -4 205.68 11.10 7 3 -4 199.98 11.20 -7 3 4 158.18 10.60 7 3 -4 175.08 11.50 7 3 -4 165.18 9.90 -7 -3 4 198.28 11.50 -7 -3 4 163.18 11.30 -7 -3 4 196.18 11.60 -7 -3 4 205.38 11.00 6 3 -3 114.19 9.20 -6 3 3 104.79 7.80 6 3 -3 116.49 7.60 6 3 -3 113.29 8.00 -6 3 3 103.39 6.70 6 3 -3 113.19 7.40 6 3 -3 123.99 7.70 6 3 -3 129.19 8.10 -6 3 3 92.89 6.70 6 3 -3 110.79 7.80 -6 3 3 120.19 8.10 -6 -3 3 98.89 8.10 -6 -3 3 114.79 7.90 -6 -3 3 116.29 7.80 -6 -3 3 112.59 8.00 -6 -3 3 120.79 8.20 -5 3 2 104.49 7.20 5 3 -2 113.39 7.20 -5 3 2 111.09 7.40 -5 3 2 105.99 6.90 5 3 -2 116.09 7.70 5 3 -2 110.99 7.30 -5 3 2 97.19 7.00 5 3 -2 110.99 7.50 5 3 -2 112.29 7.50 5 3 -2 108.19 7.20 5 3 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361.16 18.70 8 4 -5 395.36 20.10 8 4 -5 368.46 18.50 -8 4 5 326.57 16.90 -8 4 5 355.76 18.60 8 4 -5 385.16 18.50 8 4 -5 359.06 18.60 8 4 -5 364.06 18.40 -8 -4 5 360.66 18.70 -8 -4 5 389.06 18.60 -8 -4 5 350.06 19.00 7 4 -4 62.59 7.00 -7 4 4 82.49 7.30 -7 4 4 67.09 6.00 7 4 -4 82.49 7.30 7 4 -4 81.39 7.00 7 4 -4 53.89 6.70 7 4 -4 75.29 7.00 7 4 -4 67.59 7.80 -7 4 4 78.19 5.70 7 4 -4 65.59 6.80 -7 4 4 78.79 8.20 -7 -4 4 76.69 7.50 -7 -4 4 69.19 7.50 -7 -4 4 67.09 9.30 -7 -4 4 73.89 7.60 6 4 -3 13.20 4.00 6 4 -3 16.10 4.30 -6 4 3 21.00 4.60 -6 4 3 24.50 4.90 6 4 -3 24.40 4.50 6 4 -3 18.70 5.10 6 4 -3 30.20 5.00 6 4 -3 26.00 5.00 6 4 -3 18.40 4.60 -6 -4 3 13.80 4.70 -6 -4 3 19.60 4.70 -6 -4 3 28.60 5.70 -6 -4 3 27.10 5.10 -6 -4 3 28.60 5.40 -5 4 2 162.98 10.00 5 4 -2 165.08 9.40 5 4 -2 162.18 10.60 -5 4 2 173.58 10.10 5 4 -2 170.48 9.60 5 4 -2 172.48 9.70 5 4 -2 162.98 9.80 -5 4 2 167.78 10.00 5 4 -2 161.88 10.00 -5 4 2 162.08 9.90 5 4 -2 154.18 10.10 -5 -4 2 151.18 9.60 -5 -4 2 159.58 9.70 -5 -4 2 171.48 9.90 -5 -4 2 133.79 9.50 -5 -4 2 175.28 10.10 4 4 -1 305.77 14.30 4 4 -1 304.27 14.30 4 4 -1 329.37 15.30 4 4 -1 309.07 14.30 -4 4 1 291.77 14.60 -4 4 1 298.07 14.90 4 4 -1 269.77 14.80 4 4 -1 294.17 14.40 4 4 -1 287.37 15.50 -4 -4 1 291.77 14.50 -4 -4 1 312.17 14.50 -4 -4 1 290.17 14.20 -4 -4 1 297.97 14.30 -4 -4 1 285.27 14.20 3 4 0 57.59 5.10 3 4 0 63.49 5.30 3 4 0 56.19 5.20 3 4 0 55.89 5.30 3 4 0 62.29 4.80 3 4 0 51.39 5.60 3 4 0 48.90 6.00 -3 4 0 51.19 5.40 -3 -4 0 53.19 5.20 3 -4 0 53.19 5.50 -3 -4 0 53.59 5.10 -3 -4 0 54.79 5.40 2 4 1 140.29 8.80 2 4 1 129.19 7.50 2 4 1 133.29 7.30 2 4 1 134.09 8.30 2 4 1 134.99 7.30 -2 4 -1 120.19 7.90 -2 4 -1 130.09 8.60 -2 -4 -1 123.09 7.30 -2 -4 -1 143.09 7.60 -2 -4 -1 124.19 7.40 2 -4 1 137.89 8.50 -2 -4 -1 133.69 7.50 2 -4 1 139.79 9.00 -1 4 -2 119.69 8.20 1 4 2 109.49 6.30 -1 4 -2 112.79 7.40 1 4 2 110.29 6.50 1 4 2 112.49 7.90 1 4 2 112.79 6.60 1 -4 2 125.89 8.50 -1 -4 -2 117.69 6.50 1 -4 2 115.49 7.70 0 4 3 155.08 7.90 0 4 -3 156.58 9.80 0 4 -3 156.58 8.10 0 4 -3 164.98 9.30 0 4 -3 153.18 8.10 0 4 -3 157.48 8.30 0 4 3 178.08 10.00 0 4 -3 149.99 7.90 0 -4 3 161.78 9.50 0 -4 3 162.98 7.90 0 -4 3 142.19 8.00 0 -4 -3 159.38 10.00 0 -4 3 158.08 8.10 0 -4 -3 165.98 8.00 0 -4 3 148.19 8.10 0 -4 3 167.88 10.10 1 4 -4 556.24 22.90 -1 4 4 547.55 24.20 1 4 -4 540.55 23.70 1 4 -4 516.55 22.60 1 4 -4 507.35 22.50 1 4 -4 508.35 24.30 1 4 -4 554.54 22.70 -1 4 4 522.15 22.20 -1 -4 4 490.85 22.50 -1 -4 4 548.85 23.90 -1 -4 4 578.14 24.80 1 -4 -4 556.54 24.60 -1 -4 4 557.64 22.60 -1 -4 4 554.54 22.80 2 4 -5 129.89 8.20 2 4 -5 125.79 8.00 2 4 -5 112.79 7.40 -2 4 5 107.69 6.60 2 4 -5 125.69 8.80 2 4 -5 119.89 7.50 2 4 -5 114.29 7.50 -2 4 5 121.69 8.00 2 -4 -5 125.79 8.80 -2 -4 5 130.09 7.80 -2 -4 5 142.79 9.10 -2 -4 5 125.89 8.40 -2 -4 5 121.29 7.30 -2 -4 5 124.99 7.60 3 4 -6 346.77 16.70 3 4 -6 363.76 16.80 3 4 -6 367.76 16.90 -3 4 6 363.56 16.10 -3 4 6 337.77 15.90 3 4 -6 384.76 17.10 3 4 -6 350.36 18.00 -3 4 6 384.86 17.70 3 4 -6 359.36 17.70 -3 -4 6 372.36 17.90 -3 -4 6 363.96 18.10 3 -4 -6 394.56 18.30 -3 -4 6 375.66 17.00 -3 -4 6 347.77 16.60 -3 -4 6 332.37 16.70 -3 -4 6 360.06 16.70 4 4 -7 9.10 4.10 4 4 -7 13.50 4.10 -4 4 7 12.70 3.30 4 4 -7 6.30 3.90 -4 4 7 15.20 3.80 4 4 -7 8.70 4.40 -4 4 7 15.00 3.50 4 4 -7 14.40 3.90 4 4 -7 11.90 3.90 -4 -4 7 5.90 3.70 -4 -4 7 9.60 4.30 -4 -4 7 10.90 4.00 4 -4 -7 11.50 3.80 -4 -4 7 9.90 4.10 -4 -4 7 7.00 3.90 -4 -4 7 8.50 3.20 5 4 -8 1049.59 42.30 5 4 -8 1040.40 42.30 -5 4 8 1003.90 41.20 5 4 -8 995.10 41.90 5 4 -8 1031.10 42.00 5 4 -8 947.31 42.80 5 4 -8 988.20 42.80 -5 4 8 981.10 41.20 -5 4 8 1042.20 42.10 5 -4 -8 1082.49 42.90 -5 -4 8 968.80 42.10 -5 -4 8 985.80 42.90 -5 -4 8 1026.60 44.20 -5 -4 8 1026.30 42.10 -5 -4 8 991.90 41.90 -5 -4 8 962.70 41.80 6 4 -9 354.26 18.60 6 4 -9 353.46 18.20 6 4 -9 350.86 18.00 6 4 -9 360.46 18.60 -6 4 9 372.36 17.50 6 4 -9 374.06 18.70 -6 4 9 365.16 17.50 -6 4 9 377.96 17.40 -6 -4 9 355.26 19.10 -6 -4 9 359.26 18.20 -6 -4 9 366.16 18.60 -6 -4 9 351.16 18.00 7 4 -10 30.20 6.70 7 4 -10 29.70 7.20 7 4 -10 45.80 8.10 -7 4 10 44.60 5.40 -7 -4 10 33.90 6.80 -7 -4 10 29.20 5.30 -7 -4 10 34.40 6.60 -7 -4 10 34.10 6.40 -8 4 11 11.10 4.20 -8 -4 11 13.50 5.70 -9 4 12 18.10 5.40 -9 -4 12 10.50 5.70 -10 5 7 12.80 6.20 -10 -5 7 -1.90 6.30 -9 5 6 30.80 6.80 -9 -5 6 37.60 7.60 -9 -5 6 38.40 7.30 8 5 -5 67.49 10.70 8 5 -5 53.29 7.80 -8 5 5 65.59 7.30 8 5 -5 55.79 7.50 -8 -5 5 67.39 8.10 -8 -5 5 40.50 8.30 7 5 -4 78.69 8.50 -7 5 4 80.39 6.70 7 5 -4 91.59 11.20 7 5 -4 95.69 8.70 -7 5 4 96.09 7.80 -7 5 4 87.09 7.90 7 5 -4 81.69 8.20 -7 5 4 77.09 7.20 7 5 -4 91.09 7.90 -7 -5 4 81.59 7.90 -7 -5 4 81.19 9.60 -7 -5 4 85.09 8.30 6 5 -3 5.60 3.90 6 5 -3 15.10 4.40 -6 5 3 9.70 3.50 -6 5 3 8.20 3.70 6 5 -3 9.90 4.00 6 5 -3 16.30 5.10 -6 5 3 13.00 4.40 6 5 -3 9.90 4.30 -6 -5 3 15.20 4.90 -6 -5 3 5.50 3.70 -6 -5 3 5.00 4.00 5 5 -2 125.39 8.60 5 5 -2 123.09 9.00 5 5 -2 134.29 9.20 -5 5 2 125.89 9.70 5 5 -2 135.49 9.10 5 5 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3 -3 193.88 11.20 -7 3 3 198.38 11.30 7 3 -3 187.58 10.20 7 3 -3 190.28 10.70 7 3 -3 200.08 11.10 -7 -3 3 198.28 12.40 -7 -3 3 202.28 11.40 -7 -3 3 185.58 11.30 -7 -3 3 184.78 11.40 -7 -3 3 181.08 11.00 6 3 -2 31.90 6.20 -6 3 2 18.80 4.40 -6 3 2 28.60 4.80 6 3 -2 30.10 5.00 6 3 -2 25.80 4.30 6 3 -2 28.80 4.30 6 3 -2 26.60 4.50 -6 3 2 34.00 3.90 -6 3 2 29.60 4.80 6 3 -2 29.10 4.80 -6 -3 2 26.20 4.80 -6 -3 2 26.90 4.90 -6 -3 2 22.10 4.60 -6 -3 2 24.20 5.10 -6 -3 2 24.80 4.90 5 3 -1 59.99 5.40 -5 3 1 53.19 4.80 5 3 -1 63.39 5.80 5 3 -1 59.49 4.90 -5 3 1 56.69 5.40 5 3 -1 61.39 5.50 -5 3 1 62.19 5.60 5 3 -1 58.29 5.20 5 3 -1 65.59 5.70 5 3 -1 50.59 5.00 -5 -3 1 56.69 5.50 -5 -3 1 56.79 5.60 -5 -3 1 57.29 5.80 -5 -3 1 53.99 5.60 -5 -3 1 43.10 5.40 -4 3 0 310.17 14.40 -4 3 0 303.77 14.70 4 3 0 303.87 14.30 4 3 0 295.87 14.70 4 3 0 316.47 13.90 -4 3 0 307.67 14.90 4 3 0 306.57 14.40 4 3 0 320.67 14.60 4 3 0 293.37 14.10 -4 -3 0 298.67 14.30 4 -3 0 337.07 14.90 -4 -3 0 314.17 14.10 -4 -3 0 291.87 14.20 -4 -3 0 294.37 14.40 3 3 1 606.04 24.90 -3 3 -1 584.84 25.50 -3 3 -1 596.84 25.60 3 3 1 598.24 24.90 3 3 1 592.64 25.00 3 3 1 622.74 25.20 3 3 1 593.44 25.90 3 3 1 585.94 24.50 -3 -3 -1 593.44 26.10 3 -3 1 591.64 25.60 -3 -3 -1 626.14 25.10 -3 -3 -1 602.94 25.00 -3 -3 -1 610.74 25.00 -3 -3 -1 581.74 24.60 3 -3 1 631.14 25.90 2 3 2 1923.11 74.89 2 3 2 1987.20 75.49 -2 3 -2 1895.41 76.09 -2 3 -2 2073.19 76.69 2 3 2 1922.41 76.59 2 3 2 1962.20 75.29 2 3 2 1921.51 75.19 2 3 2 1959.00 75.39 2 -3 2 2150.38 76.89 -2 -3 -2 1844.42 76.59 -2 -3 -2 1848.32 75.19 -2 -3 -2 2005.00 75.39 2 -3 2 1962.90 76.29 -2 -3 -2 1815.52 74.79 -2 -3 -2 1904.91 75.29 1 3 3 368.06 15.60 1 3 3 332.07 14.20 1 3 3 340.27 14.20 1 3 3 346.37 15.60 -1 3 -3 312.97 14.00 -1 3 -3 323.47 14.20 -1 3 -3 345.27 15.70 -1 3 -3 315.17 14.20 -1 3 -3 330.17 15.40 1 3 3 314.77 14.00 -1 3 -3 322.67 15.10 1 -3 3 351.56 15.70 1 -3 3 305.27 14.00 1 -3 3 325.27 14.20 1 -3 3 314.97 14.00 1 -3 3 327.57 16.80 -1 -3 -3 335.67 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8.90 -8 -5 4 24.50 5.90 -8 -5 4 30.10 7.20 -8 -5 4 37.10 6.80 -7 5 3 25.90 5.20 7 5 -3 23.70 5.90 7 5 -3 45.90 8.40 7 5 -3 28.50 5.40 7 5 -3 33.40 6.50 -7 5 3 30.90 6.40 7 5 -3 38.00 6.10 -7 5 3 28.60 4.40 -7 5 3 34.00 5.90 -7 -5 3 24.30 5.90 -7 -5 3 36.00 6.10 -6 5 2 94.79 7.90 6 5 -2 92.39 7.80 6 5 -2 83.69 8.00 6 5 -2 76.49 7.10 -6 5 2 78.49 7.30 -6 5 2 82.39 12.40 6 5 -2 76.49 8.10 -6 5 2 89.19 7.30 6 5 -2 83.39 7.50 -6 -5 2 77.19 7.60 -6 -5 2 84.39 7.60 -6 -5 2 82.99 7.50 5 5 -1 127.59 8.90 -5 5 1 120.49 9.10 -5 5 1 127.79 9.50 -5 5 1 117.69 9.20 -5 5 1 141.29 14.00 5 5 -1 112.49 9.70 5 5 -1 144.49 9.70 5 5 -1 144.89 9.00 5 5 -1 130.49 9.00 5 5 -1 143.09 8.70 5 5 -1 136.39 9.10 -5 -5 1 137.49 9.20 -5 -5 1 134.39 9.10 -5 -5 1 129.09 9.20 4 5 0 37.40 5.30 -4 5 0 37.40 5.70 -4 5 0 29.90 5.10 4 5 0 33.10 4.70 4 5 0 29.90 4.90 4 5 0 33.90 5.80 4 5 0 35.00 5.20 4 5 0 41.70 5.40 4 5 0 35.40 5.50 -4 -5 0 25.00 5.30 -4 -5 0 31.20 5.30 -4 -5 0 31.70 5.30 3 5 1 57.99 5.10 3 5 1 56.99 5.50 3 5 1 52.79 6.50 -3 5 -1 58.49 6.60 3 5 1 51.49 6.50 3 5 1 55.29 5.80 3 5 1 55.49 5.80 -3 5 -1 49.30 6.00 3 -5 1 60.49 6.60 -3 -5 -1 50.19 7.10 -3 -5 -1 52.69 5.80 -3 -5 -1 60.79 5.70 -3 -5 -1 48.70 5.50 -3 -5 -1 48.10 5.50 -2 5 -2 265.17 14.20 2 5 2 284.17 13.00 2 5 2 266.77 13.20 -2 5 -2 298.87 15.60 2 5 2 278.37 15.10 -2 -5 -2 270.37 13.00 2 -5 2 284.47 14.80 -2 -5 -2 263.37 13.00 -2 -5 -2 261.17 13.10 -2 -5 -2 233.18 12.70 -2 -5 -2 283.87 13.20 2 -5 2 290.87 15.30 1 5 3 179.28 11.30 1 5 3 162.08 8.80 -1 5 -3 167.58 11.10 1 5 3 171.18 9.10 -1 5 -3 167.88 10.60 1 -5 3 170.18 10.90 -1 -5 -3 177.68 9.10 1 -5 3 172.98 11.30 0 5 4 328.97 15.20 0 5 -4 337.17 18.00 0 5 4 374.36 18.10 0 5 -4 319.07 15.50 0 5 -4 338.07 15.90 0 5 -4 347.17 15.50 0 5 -4 359.26 17.30 0 -5 4 366.56 18.50 0 -5 4 364.66 17.60 0 -5 4 342.47 15.50 0 -5 4 335.97 15.60 0 -5 -4 341.17 15.40 -1 5 5 145.89 9.80 1 5 -5 143.69 9.00 1 5 -5 138.19 8.50 -1 5 5 138.59 7.70 1 5 -5 143.49 8.40 -1 5 5 129.79 7.60 1 5 -5 142.49 9.70 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4.70 -5 -5 9 19.70 5.00 -5 -5 9 9.20 5.20 -5 -5 9 11.80 4.50 6 5 -10 4.50 6.70 6 5 -10 14.30 5.60 -6 5 10 2.00 3.30 6 5 -10 -3.90 4.50 -6 -5 10 4.60 4.90 -6 -5 10 -1.40 3.90 -6 -5 10 -3.70 4.00 -6 -5 10 2.90 4.50 7 5 -11 -1.00 5.10 -7 -5 11 4.60 5.00 -7 -5 11 10.30 5.30 -7 -5 11 -3.00 4.50 -8 -5 12 3.30 5.30 8 6 -4 12.10 6.10 -8 6 4 12.00 5.00 -8 -6 4 9.60 5.50 -8 -6 4 12.20 6.30 -7 6 3 28.20 6.00 7 6 -3 19.10 5.70 7 6 -3 25.50 5.60 -7 6 3 19.50 4.90 7 6 -3 28.60 9.70 7 6 -3 43.50 7.30 -7 -6 3 20.30 6.40 -7 -6 3 19.20 6.40 6 6 -2 10.00 4.10 6 6 -2 7.90 4.30 -6 6 2 13.50 5.30 -6 6 2 12.10 5.50 6 6 -2 15.80 4.50 6 6 -2 9.00 4.80 -6 6 2 8.80 4.40 6 6 -2 10.60 4.80 -6 6 2 6.20 4.00 -6 -6 2 9.90 6.10 -6 -6 2 14.60 4.90 -6 -6 2 10.40 4.50 5 6 -1 15.60 4.40 5 6 -1 31.80 5.30 -5 6 1 33.00 5.60 -5 6 1 21.30 5.50 -5 6 1 26.10 5.50 -5 6 1 25.60 5.40 5 6 -1 21.30 6.00 5 6 -1 17.40 4.30 5 6 -1 27.60 5.80 -5 -6 1 15.20 5.00 -5 -6 1 21.40 5.40 -5 -6 1 31.90 5.50 4 6 0 66.69 6.20 4 6 0 61.69 7.90 4 6 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180.88 10.60 3 4 -8 170.28 11.40 -3 4 8 171.98 9.50 -3 4 8 182.88 11.00 3 4 -8 168.08 11.10 3 4 -8 202.28 11.30 3 4 -8 183.48 10.30 3 -4 -8 191.18 11.70 -3 -4 8 186.48 11.50 -3 -4 8 162.88 10.40 -3 -4 8 183.58 11.40 -3 -4 8 174.08 10.60 -3 -4 8 170.58 10.40 -3 -4 8 182.38 10.30 -4 4 9 64.49 5.20 -4 4 9 64.49 6.20 4 4 -9 63.19 7.50 -4 4 9 60.99 5.00 4 4 -9 62.89 7.50 4 4 -9 75.99 8.00 4 4 -9 50.69 7.20 4 4 -9 75.19 6.70 4 4 -9 52.79 7.10 -4 -4 9 44.70 7.20 -4 -4 9 65.99 6.60 -4 -4 9 74.59 7.70 4 -4 -9 67.19 6.80 -4 -4 9 63.89 7.50 -4 -4 9 65.19 7.00 -5 4 10 276.97 14.40 -5 4 10 266.07 13.10 5 4 -10 254.47 14.70 5 4 -10 302.97 15.50 5 4 -10 263.87 14.20 5 4 -10 238.18 14.80 -5 4 10 262.27 13.00 5 4 -10 258.07 14.90 5 4 -10 256.37 15.30 -5 -4 10 261.37 14.80 -5 -4 10 272.07 14.40 5 -4 -10 267.77 15.10 -5 -4 10 269.37 15.30 -5 -4 10 262.17 15.10 6 4 -11 40.30 7.70 -6 4 11 32.00 4.50 6 4 -11 30.30 6.40 -6 4 11 28.80 4.80 6 4 -11 22.00 8.70 -6 -4 11 27.30 5.20 -6 -4 11 15.50 5.60 -6 -4 11 16.60 5.20 -6 -4 11 29.30 5.90 6 -4 -11 18.40 5.10 7 4 -12 4.90 5.60 -7 4 12 7.70 4.20 -7 -4 12 14.50 6.50 -7 -4 12 9.40 4.90 -8 -4 13 19.70 6.40 -10 5 5 126.29 10.70 -10 -5 5 113.89 11.60 -9 5 4 61.39 7.70 -9 -5 4 54.29 7.70 -9 -5 4 44.50 7.70 8 5 -3 2.60 4.30 8 5 -3 11.70 4.70 8 5 -3 11.30 5.80 8 5 -3 6.40 9.80 -8 5 3 4.30 4.70 -8 -5 3 10.20 4.90 -8 -5 3 1.60 4.90 -8 -5 3 6.70 5.40 7 5 -2 25.30 6.10 -7 5 2 17.00 4.40 7 5 -2 20.00 4.80 7 5 -2 23.00 9.70 -7 5 2 8.00 3.70 -7 5 2 22.30 5.50 7 5 -2 11.70 4.50 7 5 -2 13.00 4.80 -7 5 2 32.10 6.10 -7 -5 2 20.00 6.50 -7 -5 2 9.80 6.00 -7 -5 2 15.90 5.10 -6 5 1 20.70 5.20 6 5 -1 8.00 4.10 6 5 -1 12.10 4.30 6 5 -1 17.20 4.60 -6 5 1 14.60 4.20 -6 5 1 7.30 3.50 -6 5 1 16.40 4.70 6 5 -1 18.20 4.10 6 5 -1 30.60 5.60 -6 -5 1 14.80 4.90 -6 -5 1 20.50 4.80 -6 -5 1 18.40 6.00 5 5 0 109.09 9.30 5 5 0 99.49 8.00 5 5 0 96.79 7.90 5 5 0 110.99 8.80 -5 5 0 124.99 8.80 5 5 0 105.89 8.90 -5 5 0 114.29 8.50 -5 5 0 116.19 9.00 5 5 0 118.69 8.20 5 5 0 116.89 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190.78 11.10 2 4 5 79.89 6.20 -2 4 -5 68.19 6.00 2 4 5 72.79 6.10 -2 4 -5 80.29 6.80 2 4 5 78.19 6.30 2 4 5 75.69 6.90 2 4 5 64.09 5.90 -2 4 -5 75.09 6.30 -2 4 -5 66.59 5.80 -2 4 -5 72.69 6.10 -2 4 -5 84.19 7.50 -2 -4 -5 94.69 7.70 2 -4 5 77.49 6.00 2 -4 5 73.69 6.10 2 -4 5 92.89 7.60 -2 -4 -5 70.79 6.00 2 -4 5 84.49 7.40 -2 -4 -5 84.49 8.60 2 -4 5 72.99 6.00 -2 -4 -5 69.69 6.00 -2 -4 -5 76.09 5.90 2 -4 5 77.39 5.60 1 4 6 94.99 6.30 -1 4 -6 84.89 7.50 1 4 6 90.69 6.40 -1 4 -6 84.99 7.70 -1 4 -6 87.49 6.80 1 4 6 90.89 7.80 1 4 6 96.29 6.60 -1 4 -6 84.89 7.20 -1 4 -6 83.49 6.70 -1 4 -6 87.79 6.60 1 -4 6 97.69 7.80 1 -4 6 106.49 7.00 1 -4 6 98.39 8.00 -1 -4 -6 95.49 6.50 -1 -4 -6 94.19 6.50 1 -4 6 86.09 6.90 -1 -4 -6 95.89 6.30 -1 -4 -6 97.69 6.70 1 -4 6 99.29 6.60 -1 -4 -6 96.39 8.30 0 4 -7 26.80 5.30 0 4 -7 32.50 5.30 0 4 7 26.80 4.30 0 4 -7 31.10 4.90 0 4 -7 27.80 5.10 0 4 -7 36.10 4.90 0 4 -7 27.20 5.30 0 4 7 23.70 4.90 0 4 7 24.10 4.40 0 -4 7 26.40 4.20 0 -4 -7 22.70 5.30 0 -4 -7 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15.30 4.30 4 -4 -11 9.40 4.00 5 4 -12 -0.10 4.80 -5 4 12 5.90 4.20 5 4 -12 6.50 5.80 -5 -4 12 15.60 4.70 5 -4 -12 6.50 3.90 -5 -4 12 8.00 4.70 -5 -4 12 8.80 3.80 -5 -4 12 0.40 3.60 6 4 -13 6.90 5.70 -6 4 13 12.00 6.90 6 -4 -13 13.50 5.20 -6 -4 13 13.20 4.40 -6 -4 13 8.30 4.80 -7 -4 14 9.20 5.40 -10 5 3 130.69 10.60 -10 -5 3 96.89 12.10 -9 5 2 34.30 7.00 -9 -5 2 16.10 6.60 -9 -5 2 23.40 6.40 -8 5 1 28.80 6.20 8 5 -1 24.70 6.40 8 5 -1 26.40 6.30 8 5 -1 21.30 7.10 8 5 -1 14.20 4.90 -8 -5 1 20.10 5.50 -8 -5 1 29.00 6.80 7 5 0 105.49 9.10 -7 5 0 106.59 8.10 7 5 0 99.69 9.10 7 5 0 87.79 8.90 7 5 0 114.59 11.40 -7 5 0 104.59 8.90 7 5 0 87.99 7.40 -7 -5 0 94.39 8.90 -7 -5 0 93.09 8.90 -7 -5 0 85.19 8.20 -6 5 -1 47.50 7.00 6 5 1 20.20 5.30 6 5 1 45.60 6.80 -6 5 -1 36.20 5.70 6 5 1 26.00 4.30 6 5 1 31.70 6.00 -6 5 -1 31.90 5.60 -6 -5 -1 26.50 5.70 -6 -5 -1 31.40 5.90 -6 -5 -1 36.30 8.20 5 5 2 71.39 7.50 -5 5 -2 72.69 7.30 5 5 2 65.49 6.70 -5 5 -2 66.59 6.90 5 5 2 58.69 6.90 -5 -5 -2 72.59 7.90 5 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8.30 3.80 4 5 4 6.30 4.90 -4 -5 -4 6.40 4.50 -4 -5 -4 6.50 3.90 -4 -5 -4 3.70 4.50 4 -5 4 9.80 4.10 4 -5 4 2.90 4.20 -3 5 -5 37.50 5.80 -3 5 -5 38.30 5.70 -3 5 -5 42.30 6.40 3 5 5 44.50 6.00 -3 5 -5 36.70 5.80 3 5 5 58.39 11.10 3 -5 5 45.90 6.50 -3 -5 -5 43.30 7.30 3 -5 5 39.30 6.60 -3 -5 -5 40.00 5.40 3 -5 5 36.70 5.30 -3 -5 -5 36.00 6.40 -2 5 -6 47.50 7.00 2 5 6 61.69 8.80 2 5 6 58.09 6.20 -2 5 -6 50.49 6.90 2 5 6 47.30 7.90 2 5 6 43.00 7.60 -2 5 -6 44.00 8.90 -2 5 -6 42.30 7.60 -2 5 -6 39.90 6.10 2 -5 6 58.29 6.10 2 -5 6 58.29 6.10 2 -5 6 48.40 7.10 2 -5 6 53.99 7.10 -2 -5 -6 50.79 7.00 -2 -5 -6 68.29 7.30 -2 -5 -6 51.39 5.70 1 5 7 86.79 7.00 1 5 7 87.49 8.30 -1 5 -7 84.99 8.50 -1 5 -7 84.79 8.30 1 5 7 79.29 7.30 -1 5 -7 88.99 7.80 -1 -5 -7 80.29 6.40 1 -5 7 103.99 9.20 -1 -5 -7 88.99 8.70 1 -5 7 80.29 8.40 1 -5 7 88.89 7.30 1 -5 7 83.09 8.20 0 5 -8 41.20 6.20 0 5 8 39.30 5.10 0 5 -8 52.39 6.70 0 5 8 46.60 5.80 0 5 -8 30.80 6.80 0 -5 8 50.09 6.80 0 -5 -8 32.10 6.30 0 -5 8 44.90 6.30 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6.90 5.00 6 6 2 7.70 4.50 -6 -6 -2 10.00 4.40 -5 6 -3 18.20 5.80 5 -6 3 17.70 5.90 -5 -6 -3 29.10 5.80 -4 6 -4 42.30 7.10 4 -6 4 27.60 7.00 4 -6 4 27.00 6.90 3 6 5 23.20 5.60 -3 6 -5 25.10 6.40 3 -6 5 25.00 6.50 3 -6 5 27.30 6.60 -2 6 -6 20.00 5.00 2 6 6 26.00 5.30 -2 6 -6 32.60 6.80 2 -6 6 35.60 6.70 -2 -6 -6 21.50 5.80 -1 6 -7 49.60 6.90 -1 6 -7 36.40 7.20 1 -6 7 42.90 6.20 -1 -6 -7 60.09 7.80 1 -6 7 61.49 7.80 0 6 -8 2.30 4.30 0 -6 8 0.60 4.50 0 -6 -8 1.80 4.00 0 -6 8 0.20 4.30 1 6 -9 5.00 5.20 1 6 -9 11.00 5.10 1 -6 -9 11.70 5.70 -1 -6 9 15.10 5.60 -1 -6 9 18.30 5.40 2 6 -10 64.19 8.10 2 6 -10 53.99 8.60 -2 -6 10 69.39 7.90 -2 -6 10 52.39 8.00 2 -6 -10 55.39 8.40 3 6 -11 6.00 5.80 3 6 -11 5.90 5.40 -3 -6 11 2.90 5.10 3 -6 -11 -1.60 4.20 -3 -6 11 7.50 7.60 4 6 -12 27.80 8.30 4 6 -12 29.50 7.60 4 -6 -12 36.50 7.90 -4 -6 12 14.80 6.40 5 7 3 38.40 8.00 5 7 3 17.90 9.60 -5 7 -3 18.70 6.00 -5 -7 -3 25.00 6.30 4 7 4 6.40 8.80 -4 7 -4 10.60 5.00 4 7 4 2.10 7.90 -4 -7 -4 5.60 6.80 4 -7 4 2.30 6.30 -3 7 -5 68.69 9.10 3 -7 5 73.39 13.00 -2 7 -6 45.30 8.80 2 -7 6 53.09 10.30 -1 7 -7 3.30 8.30 1 -7 7 -9.70 7.10 0 7 -8 114.89 11.90 0 7 -8 84.69 13.70 0 -7 8 118.89 11.00 0 -7 8 91.99 11.80 1 7 -9 36.40 8.20 1 7 -9 18.50 6.40 -1 -7 9 32.00 7.60 -1 -7 9 32.70 6.90 -12 0 3 45.90 7.90 12 0 -3 43.80 7.40 -12 0 3 59.19 7.90 -11 0 2 41.00 6.80 -11 0 2 41.80 7.60 11 0 -2 34.00 6.60 10 0 -1 115.79 9.20 -10 0 1 114.49 9.50 10 0 -1 124.49 9.30 -10 0 1 125.19 9.20 -10 0 1 115.29 9.00 9 0 0 43.90 6.30 -9 0 0 33.90 6.10 -9 0 0 42.20 6.20 -9 0 0 42.90 5.80 9 0 0 38.40 5.50 9 0 0 47.80 6.40 -8 0 -1 5.00 4.00 8 0 1 7.10 5.30 -8 0 -1 4.40 2.50 -8 0 -1 7.40 3.80 -8 0 -1 2.80 3.80 8 0 1 4.00 2.60 8 0 1 8.90 3.70 -8 0 -1 6.80 3.80 8 0 1 4.90 3.80 -8 0 -1 7.20 3.30 -7 0 -2 252.97 13.10 -7 0 -2 270.27 13.30 7 0 2 248.58 13.00 -7 0 -2 239.98 12.20 7 0 2 248.48 12.30 -7 0 -2 249.58 13.20 7 0 2 237.28 12.70 -7 0 -2 241.88 12.70 7 0 2 233.68 12.80 7 0 2 244.08 12.80 -7 0 -2 248.18 13.00 6 0 3 74.79 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254.37 15.10 5 -3 9 260.27 14.70 -5 -3 -9 282.47 16.70 5 -3 9 221.18 15.60 -5 -3 -9 268.67 15.40 -5 -3 -9 284.37 15.00 4 3 10 67.99 8.40 -4 3 -10 57.89 8.70 -4 3 -10 61.59 8.90 4 3 10 63.29 8.50 -4 3 -10 60.29 8.50 -4 3 -10 48.90 8.00 -4 -3 -10 78.89 8.40 -4 -3 -10 59.89 8.50 -4 -3 -10 57.99 7.80 4 -3 10 67.59 7.30 4 -3 10 86.99 8.00 4 -3 10 72.89 8.10 -3 3 -11 29.90 7.70 -3 3 -11 37.20 7.50 3 3 11 26.80 6.80 3 3 11 31.60 7.20 -3 3 -11 40.00 8.20 -3 3 -11 33.70 6.80 -3 -3 -11 31.30 6.90 3 -3 11 46.80 6.40 -3 -3 -11 41.40 6.60 -3 -3 -11 42.40 7.20 3 -3 11 34.70 7.20 3 -3 11 41.90 6.80 -2 3 -12 10.00 5.70 -2 3 -12 12.30 6.30 2 3 12 7.90 5.10 2 3 12 15.00 5.60 -2 3 -12 10.50 5.40 -2 3 -12 8.30 5.60 2 -3 12 29.90 6.40 -2 -3 -12 14.70 4.90 2 -3 12 14.00 5.10 2 -3 12 18.20 4.90 -2 -3 -12 23.00 5.90 -1 3 -13 63.19 9.40 -1 3 -13 69.49 9.30 1 3 13 57.29 8.20 -1 3 -13 60.99 8.70 -1 -3 -13 74.19 8.10 1 -3 13 76.19 8.10 1 -3 13 78.19 8.20 -1 -3 -13 81.89 9.20 1 -3 13 72.59 7.80 0 3 14 13.90 5.70 0 3 -14 9.80 6.20 0 3 -14 11.30 8.70 0 -3 -14 30.70 7.80 0 -3 14 36.90 6.50 0 -3 -14 25.10 6.20 0 -3 14 21.00 6.10 -1 3 15 12.70 5.50 1 3 -15 22.90 10.20 1 -3 -15 29.40 6.80 -1 -3 15 26.90 6.30 1 -3 -15 18.00 6.40 -2 3 16 4.10 6.50 2 3 -16 8.00 6.60 2 -3 -16 10.70 5.50 2 -3 -16 6.90 4.90 -2 -3 16 4.10 4.90 -8 4 -6 33.90 7.10 -8 4 -6 31.20 7.80 -8 -4 -6 35.70 7.00 8 -4 6 38.70 6.80 -7 4 -7 12.90 5.60 -7 4 -7 19.00 6.50 -7 4 -7 19.90 7.30 -7 -4 -7 14.50 5.30 7 -4 7 17.90 8.90 -6 4 -8 99.79 11.20 -6 4 -8 97.69 9.70 -6 4 -8 100.19 10.20 6 4 8 102.09 11.00 -6 -4 -8 114.99 9.60 6 -4 8 103.49 9.10 -6 -4 -8 102.09 10.40 5 4 9 27.30 6.80 -5 4 -9 35.40 7.00 -5 4 -9 15.60 6.30 -5 -4 -9 42.00 7.30 5 -4 9 17.20 5.50 -5 -4 -9 32.10 6.80 -4 4 -10 79.79 9.10 -4 4 -10 68.09 9.80 4 4 10 72.79 8.60 4 -4 10 76.19 8.30 -4 -4 -10 76.99 8.40 4 -4 10 80.29 8.50 -4 -4 -10 79.89 9.60 -3 4 -11 1.80 5.50 3 4 11 -1.20 4.30 -3 4 -11 2.00 5.00 3 -4 11 13.20 5.10 -3 -4 -11 5.80 4.30 3 -4 11 3.60 5.00 -3 -4 -11 6.70 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0 -7 6.20 3.50 8 0 7 0.50 4.60 -7 0 -8 43.90 12.90 7 0 8 25.00 7.40 7 0 8 32.20 8.90 7 0 8 46.40 9.00 -7 0 -8 34.50 6.70 6 0 9 29.50 6.30 6 0 9 18.90 5.40 -6 0 -9 24.40 6.20 6 0 9 13.40 6.10 5 0 10 3.50 4.00 -5 0 -10 -2.20 3.80 5 0 10 11.00 4.90 5 0 10 -5.40 4.20 4 0 11 11.30 4.60 -4 0 -11 9.00 4.90 -4 0 -11 17.40 5.10 4 0 11 3.10 4.50 -3 0 -12 3.50 6.50 -3 0 -12 3.30 4.40 -3 0 -12 10.30 4.20 -2 0 -13 26.10 6.10 -2 0 -13 26.30 5.90 -2 0 -13 34.40 6.40 -1 0 -14 6.50 4.70 -1 0 -14 -1.60 4.70 -1 0 -14 11.90 5.50 0 0 -15 7.40 5.40 0 0 -15 12.40 5.50 0 0 -15 10.20 4.70 1 0 -16 46.70 8.00 1 0 -16 56.69 8.70 2 0 -17 73.89 8.90 2 0 -17 59.59 8.80 -10 1 -5 7.80 6.60 -10 1 -5 -0.50 5.90 10 -1 5 6.90 4.80 -9 1 -6 32.00 7.30 -9 1 -6 26.80 7.30 9 -1 6 43.60 7.00 -8 1 -7 20.50 6.20 -8 1 -7 36.70 8.60 -8 1 -7 35.80 6.30 8 -1 7 36.30 6.50 -8 -1 -7 23.70 5.70 -7 1 -8 1.90 5.60 7 1 8 3.80 6.20 -7 1 -8 14.00 6.30 -7 1 -8 20.30 5.50 -7 1 -8 14.60 5.50 -7 -1 -8 16.80 5.30 7 -1 8 18.70 4.90 7 -1 8 12.40 5.40 -6 1 -9 39.90 8.60 -6 1 -9 40.10 7.00 -6 1 -9 32.70 7.90 6 -1 9 45.60 7.00 6 -1 9 29.60 7.90 -6 -1 -9 50.09 7.50 6 -1 9 50.99 7.00 -5 1 -10 81.59 9.40 5 1 10 59.89 9.10 -5 1 -10 72.59 8.00 -5 1 -10 94.69 9.70 5 -1 10 68.19 8.70 5 -1 10 106.39 9.10 -5 -1 -10 84.89 8.90 -5 -1 -10 89.39 8.30 5 -1 10 88.89 9.80 -4 1 -11 47.40 8.40 -4 1 -11 34.00 7.30 -4 1 -11 45.00 7.90 -4 -1 -11 39.80 7.20 4 -1 11 59.89 7.10 4 -1 11 30.90 7.50 -4 -1 -11 58.19 7.70 4 -1 11 46.60 7.20 -4 -1 -11 55.09 7.10 -3 1 -12 53.39 7.90 3 1 12 36.60 8.00 -3 -1 -12 58.89 7.90 -3 -1 -12 54.79 7.40 -3 -1 -12 47.00 7.40 3 -1 12 42.30 6.90 3 -1 12 59.99 7.40 -2 1 -13 15.90 5.20 2 1 13 12.30 10.70 2 -1 13 9.20 3.80 2 -1 13 16.50 5.60 -2 -1 -13 4.60 5.20 -2 -1 -13 12.80 4.20 -2 -1 -13 8.40 5.80 1 1 14 56.99 8.70 -1 1 -14 45.60 8.30 1 1 14 47.40 8.90 -1 -1 -14 61.19 7.70 1 -1 14 62.59 8.10 -1 -1 -14 70.19 8.30 -1 -1 -14 78.19 8.80 0 1 15 98.69 10.70 0 1 -15 103.99 10.70 0 1 15 97.49 10.00 0 -1 -15 123.69 10.40 0 -1 -15 121.59 11.30 1 1 -16 33.50 8.10 1 -1 -16 35.40 7.50 1 -1 -16 45.30 8.50 -2 1 17 14.20 6.60 2 1 -17 25.30 7.20 2 -1 -17 17.80 6.10 -9 2 -6 5.00 5.90 -9 2 -6 6.50 5.40 9 -2 6 15.20 5.10 -8 2 -7 40.00 7.90 -8 2 -7 42.10 7.80 -8 2 -7 57.79 7.40 -8 -2 -7 44.20 7.10 8 -2 7 42.70 7.20 -7 2 -8 66.59 8.20 -7 2 -8 55.19 8.70 -7 2 -8 54.29 8.40 -7 -2 -8 54.09 7.20 7 -2 8 63.09 8.10 -6 2 -9 109.89 10.90 -6 2 -9 123.99 10.90 -6 2 -9 109.29 10.00 -6 2 -9 99.69 10.20 -6 -2 -9 141.59 10.70 -6 -2 -9 141.29 11.00 6 -2 9 128.49 10.20 6 -2 9 111.09 11.10 -5 2 -10 14.40 5.90 -5 2 -10 16.90 6.20 -5 2 -10 14.10 6.70 -5 2 -10 15.60 5.50 5 2 10 12.50 9.50 5 -2 10 14.40 4.90 5 -2 10 11.50 9.00 -5 -2 -10 17.60 5.10 5 -2 10 33.50 6.50 -5 -2 -10 21.10 7.20 -5 -2 -10 17.00 8.90 -4 2 -11 2.30 7.80 -4 2 -11 2.40 4.70 4 2 11 -1.90 5.40 -4 2 -11 -0.90 5.70 4 -2 11 2.80 4.50 -4 -2 -11 -0.40 4.60 4 -2 11 1.00 3.90 -4 -2 -11 7.60 4.60 -4 -2 -11 4.50 4.70 3 2 12 10.60 5.80 -3 2 -12 8.00 8.90 -3 2 -12 9.30 5.20 3 2 12 9.90 6.20 -3 -2 -12 23.60 5.80 3 -2 12 8.10 4.50 3 -2 12 18.90 5.40 -3 -2 -12 11.30 5.20 -3 -2 -12 16.50 5.60 3 -2 12 20.00 6.20 2 2 13 52.59 8.30 2 2 13 61.69 8.60 -2 2 -13 64.89 9.00 -2 -2 -13 63.19 7.80 -2 -2 -13 62.59 8.40 2 -2 13 58.89 13.50 2 -2 13 57.59 6.40 2 -2 13 70.49 12.10 -1 2 -14 41.60 8.20 1 2 14 30.10 7.20 1 -2 14 40.80 6.00 -1 -2 -14 35.00 7.40 -1 -2 -14 51.99 7.80 0 2 -15 100.79 11.20 0 2 15 78.09 9.70 0 -2 -15 97.89 10.30 0 -2 15 112.09 8.80 1 2 -16 14.70 6.30 -1 2 16 9.00 5.90 1 -2 -16 18.40 6.30 1 -2 -16 32.30 7.20 -8 3 -7 2.10 5.30 -8 3 -7 7.50 6.60 -8 3 -7 1.50 5.90 -8 -3 -7 7.60 4.30 8 -3 7 12.30 8.60 -7 3 -8 3.10 4.80 -7 3 -8 12.90 6.60 -7 3 -8 6.10 5.30 -7 -3 -8 12.50 5.70 7 -3 8 13.40 5.30 -6 3 -9 4.20 5.60 -6 3 -9 7.20 5.80 -6 3 -9 3.70 5.40 -6 -3 -9 -0.80 5.80 6 -3 9 13.20 5.20 -6 -3 -9 18.00 5.80 -5 3 -10 -0.50 4.90 5 3 10 -2.30 6.00 -5 3 -10 3.50 4.90 -5 -3 -10 0.20 5.70 -5 -3 -10 14.00 5.10 5 -3 10 15.10 5.10 -4 3 -11 4.00 5.90 -4 3 -11 13.70 6.20 4 3 11 10.60 7.90 -4 3 -11 4.80 6.50 4 -3 11 17.40 5.20 -4 -3 -11 10.50 5.30 -4 -3 -11 15.10 5.20 -3 3 -12 -0.40 7.90 -3 3 -12 3.30 6.40 3 3 12 -1.30 5.60 -3 3 -12 11.30 5.90 -3 -3 -12 6.50 4.50 3 -3 12 7.80 4.20 -3 -3 -12 3.40 5.20 3 -3 12 3.80 5.50 -2 3 -13 13.50 6.10 2 3 13 15.50 6.00 -2 3 -13 27.40 8.10 2 -3 13 24.40 6.40 -2 -3 -13 26.60 6.90 -2 -3 -13 23.50 6.00 2 -3 13 34.40 6.10 1 3 14 22.10 6.40 1 -3 14 31.50 6.90 1 -3 14 43.70 6.90 -1 -3 -14 32.60 7.20 0 3 15 0.70 5.30 0 3 -15 6.70 6.60 0 -3 -15 8.70 5.00 0 -3 -15 17.50 5.80 1 3 -16 -4.30 5.50 -1 3 16 -5.70 4.90 1 -3 -16 11.50 5.30 1 -3 -16 10.90 5.60 -6 4 -9 97.39 11.20 6 4 9 121.99 14.00 -6 4 -9 75.99 13.60 -6 4 -9 115.59 12.20 -6 -4 -9 135.79 10.00 6 -4 9 74.99 12.80 -6 -4 -9 113.09 12.60 5 4 10 -13.70 5.90 -5 4 -10 2.20 5.40 -5 4 -10 5.30 6.10 -5 -4 -10 15.20 5.40 -5 -4 -10 19.40 9.90 5 -4 10 10.20 5.20 -4 4 -11 -1.20 7.50 -4 4 -11 2.60 6.20 4 4 11 -8.00 4.80 -4 -4 -11 11.40 5.40 4 -4 11 8.10 5.20 4 -4 11 4.60 5.10 -4 -4 -11 13.40 4.80 3 4 12 41.80 7.80 -3 4 -12 49.50 9.10 3 -4 12 43.40 7.60 3 -4 12 44.00 8.00 -3 -4 -12 48.30 7.60 -3 -4 -12 56.39 8.80 2 4 13 18.90 6.70 -2 4 -13 20.60 7.50 -2 4 -13 31.00 7.80 -2 -4 -13 62.69 9.90 2 -4 13 34.50 7.50 2 -4 13 33.10 7.40 -2 -4 -13 39.30 8.10 1 4 14 -9.50 6.00 -1 4 -14 -5.10 5.40 1 -4 14 6.20 5.10 -1 -4 -14 10.60 5.00 1 -4 14 9.90 5.00 -1 -4 -14 5.90 5.30 -8 0 -8 34.90 6.50 8 0 8 42.90 8.10 7 0 9 15.50 5.40 -7 0 -9 23.20 6.20 -6 0 -10 17.60 5.50 -5 0 -11 29.30 6.60 -4 0 -12 7.90 4.60 -3 0 -13 21.80 5.80 -2 0 -14 6.40 4.00 -1 0 -15 30.70 7.40 0 0 -16 8.70 5.40 1 0 -17 13.20 5.90 -9 1 -7 18.10 6.80 9 -1 7 34.80 7.10 -8 1 -8 0.20 6.80 -8 1 -8 8.60 4.30 -8 -1 -8 26.10 6.10 8 -1 8 14.80 5.30 -7 1 -9 79.19 11.80 -7 1 -9 93.49 9.40 -7 -1 -9 104.99 9.80 7 -1 9 98.39 9.30 -6 1 -10 35.30 7.00 -6 -1 -10 42.30 7.10 6 -1 10 45.40 7.20 -5 1 -11 56.59 7.80 -5 -1 -11 44.10 7.60 5 -1 11 42.90 7.30 -4 1 -12 27.10 6.90 -4 -1 -12 12.00 4.60 4 -1 12 13.20 9.60 -3 -1 -13 8.30 4.90 -3 -1 -13 11.70 4.90 -2 1 -14 48.30 7.50 -2 -1 -14 32.80 6.70 -2 -1 -14 51.99 7.90 -2 -1 -14 50.89 7.40 -1 1 -15 21.30 9.60 -1 -1 -15 24.40 10.60 -1 -1 -15 24.00 6.70 0 -1 -16 31.00 7.40 0 -1 -16 41.30 8.10 -8 2 -8 27.50 7.10 -8 -2 -8 28.20 6.20 8 -2 8 17.20 6.10 -7 2 -9 45.10 7.90 -7 2 -9 60.49 8.80 -7 2 -9 43.30 9.20 7 -2 9 58.49 7.70 -7 -2 -9 53.99 8.00 -6 2 -10 62.19 9.30 -6 2 -10 71.19 10.30 -6 2 -10 66.29 9.00 6 -2 10 84.29 8.50 -6 -2 -10 83.79 9.40 -5 2 -11 11.40 5.50 -5 2 -11 29.30 8.80 -5 2 -11 5.50 6.20 -5 -2 -11 35.70 7.10 -5 -2 -11 29.60 6.90 5 -2 11 17.80 5.40 -4 2 -12 7.20 4.60 -4 -2 -12 6.00 4.60 -4 -2 -12 10.00 5.20 4 -2 12 0.80 4.50 4 -2 12 5.10 4.70 -4 -2 -12 9.60 4.80 3 2 13 10.60 6.40 -3 2 -13 12.00 5.30 -3 -2 -13 13.40 5.30 -3 -2 -13 8.50 5.20 3 -2 13 7.90 4.50 3 -2 13 19.70 5.40 -2 2 -14 11.40 7.50 2 2 14 1.60 6.50 -2 -2 -14 21.40 5.90 2 -2 14 20.30 7.20 1 2 15 6.90 6.30 -1 2 -15 25.00 7.30 -1 -2 -15 12.80 5.50 0 2 -16 8.40 5.70 0 2 16 -0.70 6.10 0 -2 -16 8.40 5.40 0 -2 -16 9.60 4.90 -7 3 -9 84.09 10.20 -7 3 -9 77.79 9.60 -7 3 -9 102.39 11.10 7 -3 9 97.49 13.40 -7 -3 -9 102.59 10.00 -6 3 -10 42.30 8.60 -6 3 -10 45.10 8.70 -6 3 -10 36.50 9.00 -6 -3 -10 50.09 10.00 6 -3 10 51.19 7.60 -6 -3 -10 49.30 8.60 -5 3 -11 58.39 9.30 -5 3 -11 40.20 9.20 -5 -3 -11 76.89 11.90 5 -3 11 57.59 7.80 -5 -3 -11 68.79 8.20 -4 3 -12 3.30 6.60 4 3 12 5.40 6.50 -4 3 -12 11.70 9.50 4 -3 12 -3.60 4.70 -4 -3 -12 18.90 5.50 -4 -3 -12 6.40 5.10 -3 3 -13 1.60 5.70 -3 -3 -13 7.60 4.80 -3 -3 -13 20.30 5.70 3 -3 13 13.10 4.60 3 -3 13 7.00 5.00 2 3 14 -4.90 5.40 -2 3 -14 5.60 6.40 2 -3 14 4.00 4.50 2 -3 14 10.50 8.50 -2 -3 -14 16.70 6.00 -2 -3 -14 15.00 5.00 -1 3 -15 0.30 5.30 -1 -3 -15 13.70 5.50 -1 -3 -15 18.40 10.90 -7 0 -10 29.30 6.70 -6 0 -11 25.10 6.70 -5 0 -12 11.90 5.20 -4 0 -13 39.90 8.20 -3 0 -14 33.20 7.30 -2 0 -15 11.80 5.30 -1 0 -16 34.50 8.00 -7 1 -10 27.40 6.50 7 -1 10 12.50 6.80 -7 -1 -10 13.80 5.00 -6 1 -11 19.50 5.50 -6 -1 -11 14.70 5.60 -5 1 -12 12.10 4.80 -4 1 -13 29.20 9.20 -3 1 -14 6.30 3.80 -3 -1 -14 9.50 4.80 -2 1 -15 38.40 7.60 -6 2 -11 33.00 8.00 6 -2 11 22.60 6.00 -5 2 -12 22.90 8.20 5 -2 12 21.10 5.60 -5 -2 -12 20.00 6.50 -4 2 -13 17.70 6.20 -4 -2 -13 32.00 7.60 -3 2 -14 1.20 5.30 -3 -2 -14 8.10 5.90 -3 -2 -14 15.70 5.70 0 0 0 0.00 0.00 _computing_structure_solution 'SHELXT 2018/2 (Sheldrick, 2018)' ; _shelx_hkl_checksum 27941 _shelx_res_file ; TITL jtm1615_a.res in P2(1) jtm1615_a.res created by SHELXL-2019/1 at 10:35:55 on 28-Sep-2024 REM Old TITL jtm1615 in P2(1) REM SHELXT solution in P2(1): R1 0.132, Rweak 0.050, Alpha 0.001 REM 0.209 for 4 systematic absences, Orientation as input REM Flack x = 0.109 ( 0.023 ) from 1393 Parsons' quotients REM Formula found by SHELXT: C20 Cl N3 O3 CELL 0.71073 10.1898 6.7445 14.2538 90.000 110.901 90.000 ZERR 2.000 0.0006 0.0004 0.0011 0.000 0.002 0.000 LATT -1 SYMM -X, 1/2+Y, -Z SFAC C H CL N O UNIT 40 36 2 6 4 TEMP -148 SIZE 0.054 0.323 0.35 L.S. 5 BOND $H LIST 4 CONF EQIV $1 -x, y+1/2, -z+1 HTAB N3 O1_$1 HTAB C16 O2 MPLA C15 > C20 MPLA N1 N2 C8 > C11 MPLA C1 > C6 MPLA C1A > C6A ACTA 52.8 FMAP 2 PLAN 5 EADP Cl1 Cl1A EADP C1 C1A EADP C2 C2A EADP C3 C3A EADP C4 C4A EADP C5 C5A EADP C6 C6A SADI 0.002 Cl1 C2 Cl1A C2A SADI 0.002 C7 C1 C7 C1A DFIX 0.91 0.01 N3 H3 WGHT 0.045400 0.476100 FVAR 1.09124 0.87517 PART 1 CL1 3 0.279337 0.667396 0.041672 21.00000 0.04505 0.05385 = 0.05158 0.01611 0.01972 0.01595 PART 2 CL1A 3 0.614651 0.344075 0.344728 -21.00000 0.04505 0.05385 = 0.05158 0.01611 0.01972 0.01595 PART 0 O1 5 0.086133 0.308894 0.368517 11.00000 0.03451 0.02397 = 0.05912 0.00205 0.02473 -0.00592 O2 5 0.246447 0.339164 0.597622 11.00000 0.02872 0.03954 = 0.05006 0.00960 0.02155 0.01155 N1 4 0.173935 0.604306 0.440761 11.00000 0.02644 0.02217 = 0.04412 0.00301 0.01936 -0.00077 N2 4 0.254795 0.769644 0.453308 11.00000 0.02804 0.01990 = 0.04230 0.00435 0.01372 0.00209 N3 4 0.079726 0.460341 0.656310 11.00000 0.02655 0.02771 = 0.04192 0.00148 0.01721 0.00621 H3 2 0.016374 0.558941 0.646226 11.00000 -1.20000 AFIX 66 PART 1 C1 1 0.455570 0.486162 0.211490 21.00000 0.02429 0.02761 = 0.04022 0.00349 0.01762 -0.00506 C2 1 0.383865 0.476100 0.108386 21.00000 0.02549 0.02810 = 0.03664 0.00554 0.01494 -0.00047 C3 1 0.397470 0.309633 0.055086 21.00000 0.03906 0.03180 = 0.04565 -0.00328 0.02443 -0.00622 AFIX 43 H3A 2 0.348463 0.302757 -0.015380 21.00000 -1.20000 AFIX 65 C4 1 0.482781 0.153227 0.104890 21.00000 0.05136 0.02666 = 0.07275 -0.00639 0.04484 -0.00260 AFIX 43 H4 2 0.492079 0.039454 0.068461 21.00000 -1.20000 AFIX 65 C5 1 0.554486 0.163287 0.207993 21.00000 0.03705 0.02994 = 0.06668 0.01841 0.02791 0.00542 AFIX 43 H5 2 0.612792 0.056389 0.242031 21.00000 -1.20000 AFIX 65 C6 1 0.540882 0.329752 0.261294 21.00000 0.02911 0.04008 = 0.03868 0.01463 0.01385 -0.00264 AFIX 43 H6 2 0.589890 0.336628 0.331761 21.00000 -1.20000 AFIX 66 PART 2 C1A 1 0.418430 0.518589 0.185639 -21.00000 0.02429 0.02761 = 0.04022 0.00349 0.01762 -0.00506 C2A 1 0.505740 0.355511 0.220371 -21.00000 0.02549 0.02810 = 0.03664 0.00554 0.01494 -0.00047 C3A 1 0.508019 0.204981 0.154363 -21.00000 0.03906 0.03180 = 0.04565 -0.00328 0.02443 -0.00622 AFIX 43 H3B 2 0.567692 0.093525 0.178101 -21.00000 -1.20000 AFIX 65 C4A 1 0.422989 0.217528 0.053622 -21.00000 0.05136 0.02666 = 0.07275 -0.00639 0.04484 -0.00260 AFIX 43 H4A 2 0.424547 0.114648 0.008509 -21.00000 -1.20000 AFIX 65 C5A 1 0.335678 0.380605 0.018889 -21.00000 0.03705 0.02994 = 0.06668 0.01841 0.02791 0.00542 AFIX 43 H5A 2 0.277563 0.389180 -0.049963 -21.00000 -1.20000 AFIX 65 C6A 1 0.333397 0.531136 0.084896 -21.00000 0.02911 0.04008 = 0.03868 0.01463 0.01385 -0.00264 AFIX 43 H6A 2 0.273723 0.642592 0.061157 -21.00000 -1.20000 AFIX 0 PART 0 C7 1 0.437307 0.668152 0.271468 11.00000 0.04134 0.03308 = 0.04635 -0.00700 0.02519 -0.01455 AFIX 23 H7A 2 0.530622 0.706460 0.320000 11.00000 -1.20000 H7B 2 0.401834 0.780294 0.224379 11.00000 -1.20000 AFIX 0 C8 1 0.338748 0.636488 0.328178 11.00000 0.02269 0.02633 = 0.03257 0.00536 0.00890 0.00005 C9 1 0.255345 0.474894 0.316985 11.00000 0.02640 0.02404 = 0.03500 0.00147 0.01212 -0.00093 AFIX 43 H9 2 0.256025 0.375222 0.270067 11.00000 -1.20000 AFIX 0 C10 1 0.165598 0.451275 0.374890 11.00000 0.02326 0.02389 = 0.04261 0.00565 0.01390 0.00097 C11 1 0.333335 0.787015 0.398709 11.00000 0.02380 0.02346 = 0.03553 0.00373 0.01093 -0.00015 C12 1 0.418599 0.974146 0.414433 11.00000 0.03806 0.02716 = 0.05286 -0.00514 0.02215 -0.01016 AFIX 137 H12A 2 0.394636 1.045273 0.350544 11.00000 -1.50000 H12B 2 0.518800 0.940812 0.439537 11.00000 -1.50000 H12C 2 0.397954 1.058368 0.463472 11.00000 -1.50000 AFIX 0 C13 1 0.090563 0.597166 0.504862 11.00000 0.02870 0.02489 = 0.04870 0.00342 0.02207 0.00451 AFIX 23 H13A 2 -0.006953 0.558849 0.464055 11.00000 -1.20000 H13B 2 0.087788 0.730915 0.532710 11.00000 -1.20000 AFIX 0 C14 1 0.149323 0.450980 0.590618 11.00000 0.02181 0.02541 = 0.04263 0.00027 0.01401 -0.00237 C15 1 0.091781 0.332543 0.737149 11.00000 0.02474 0.03377 = 0.03393 -0.00235 0.01048 -0.00335 C16 1 0.167409 0.155812 0.755243 11.00000 0.03397 0.03707 = 0.03610 0.00060 0.01302 0.00359 AFIX 43 H16 2 0.221207 0.120335 0.715397 11.00000 -1.20000 AFIX 0 C17 1 0.163544 0.031940 0.831958 11.00000 0.04499 0.04638 = 0.04041 0.00836 0.01058 0.00592 AFIX 43 H17 2 0.214380 -0.089253 0.843960 11.00000 -1.20000 AFIX 0 C18 1 0.087054 0.082225 0.890932 11.00000 0.05242 0.05694 = 0.04316 0.01567 0.01843 -0.00325 AFIX 43 H18 2 0.084005 -0.004487 0.942638 11.00000 -1.20000 AFIX 0 C19 1 0.014918 0.259521 0.874297 11.00000 0.04702 0.07544 = 0.04164 0.00337 0.02514 0.00173 AFIX 43 H19 2 -0.036243 0.295941 0.915817 11.00000 -1.20000 AFIX 0 C20 1 0.016211 0.384228 0.798257 11.00000 0.03207 0.04653 = 0.04446 -0.00046 0.01752 0.00250 AFIX 43 H20 2 -0.034335 0.505612 0.787291 11.00000 -1.20000 AFIX 0 HKLF 4 REM jtm1615_a.res in P2(1) REM wR2 = 0.1109, GooF = S = 1.087, Restrained GooF = 1.087 for all data REM R1 = 0.0493 for 3381 Fo > 4sig(Fo) and 0.0552 for all 3700 data REM 237 parameters refined using 4 restraints END WGHT 0.0454 0.4769 REM Highest difference peak 0.485, deepest hole -0.172, 1-sigma level 0.045 Q1 1 0.3230 0.6752 0.1163 11.00000 0.05 0.48 Q2 1 0.2367 0.6662 -0.0365 11.00000 0.05 0.39 Q3 1 0.1203 0.4806 0.7263 11.00000 0.05 0.25 Q4 1 0.2061 0.3285 0.5200 11.00000 0.05 0.24 Q5 1 0.2995 0.7642 0.3351 11.00000 0.05 0.23 ; _shelx_res_checksum 19251 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, y+1/2, -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 Cl Cl1 0.27934(12) 0.6674(2) 0.04167(9) 0.0495(3) Uani d 0.875(2) A 1 Cl Cl1A 0.6147(9) 0.3441(14) 0.3447(6) 0.0495(3) Uani d 0.125(2) A 2 O O1 0.0861(3) 0.3089(4) 0.3685(2) 0.0370(6) Uani d 1 . . O O2 0.2464(2) 0.3392(4) 0.5976(2) 0.0374(6) Uani d 1 . . N N1 0.1739(3) 0.6043(4) 0.4408(2) 0.0291(7) Uani d 1 . . N N2 0.2548(3) 0.7696(4) 0.4533(2) 0.0298(7) Uani d 1 . . N N3 0.0797(3) 0.4603(5) 0.6563(2) 0.0307(6) Uani d 1 . . H H3 0.016(3) 0.559(4) 0.646(3) 0.037 Uiso d 1 . . C C1 0.4556(3) 0.4862(3) 0.21149(17) 0.0290(9) Uani d 0.875(2) A 1 C C2 0.3839(3) 0.4761(4) 0.10839(17) 0.0290(9) Uani d 0.875(2) A 1 C C3 0.3975(3) 0.3096(4) 0.05509(14) 0.0363(10) Uani d 0.875(2) A 1 H H3A 0.348463 0.302757 -0.015380 0.044 Uiso calc 0.875(2) A 1 C C4 0.4828(3) 0.1532(4) 0.1049(2) 0.0441(12) Uani d 0.875(2) A 1 H H4 0.492079 0.039454 0.068461 0.053 Uiso calc 0.875(2) A 1 C C5 0.5545(3) 0.1633(3) 0.2080(2) 0.0420(10) Uani d 0.875(2) A 1 H H5 0.612792 0.056389 0.242031 0.050 Uiso calc 0.875(2) A 1 C C6 0.5409(3) 0.3298(4) 0.26129(15) 0.0355(10) Uani d 0.875(2) A 1 H H6 0.589890 0.336628 0.331761 0.043 Uiso calc 0.875(2) A 1 C C1A 0.418(2) 0.519(3) 0.1856(11) 0.0290(9) Uani d 0.125(2) A 2 C C2A 0.506(2) 0.356(3) 0.2204(7) 0.0290(9) Uani d 0.125(2) A 2 C C3A 0.508(2) 0.205(2) 0.1544(14) 0.0363(10) Uani d 0.125(2) A 2 H H3B 0.567692 0.093525 0.178101 0.044 Uiso calc 0.125(2) A 2 C C4A 0.423(2) 0.218(2) 0.0536(12) 0.0441(12) Uani d 0.125(2) A 2 H H4A 0.424547 0.114648 0.008509 0.053 Uiso calc 0.125(2) A 2 C C5A 0.336(2) 0.381(3) 0.0189(6) 0.0420(10) Uani d 0.125(2) A 2 H H5A 0.277563 0.389180 -0.049963 0.050 Uiso calc 0.125(2) A 2 C C6A 0.333(2) 0.531(2) 0.0849(12) 0.0355(10) Uani d 0.125(2) A 2 H H6A 0.273723 0.642592 0.061157 0.043 Uiso calc 0.125(2) A 2 C C7 0.4373(4) 0.6682(6) 0.2715(3) 0.0377(8) Uani d 1 . . H H7A 0.530622 0.706460 0.320000 0.045 Uiso calc 1 A 1 H H7B 0.401834 0.780294 0.224379 0.045 Uiso calc 1 A 1 C C8 0.3387(3) 0.6365(5) 0.3282(2) 0.0275(7) Uani d 1 . . C C9 0.2553(3) 0.4749(5) 0.3170(3) 0.0282(7) Uani d 1 . . H H9 0.256025 0.375222 0.270067 0.034 Uiso calc 1 . . C C10 0.1656(3) 0.4513(5) 0.3749(3) 0.0293(7) Uani d 1 . . C C11 0.3333(3) 0.7870(5) 0.3987(2) 0.0275(7) Uani d 1 . . C C12 0.4186(4) 0.9741(6) 0.4144(3) 0.0377(9) Uani d 1 . . H H12A 0.394636 1.045273 0.350544 0.057 Uiso calc 1 . . H H12B 0.518800 0.940812 0.439537 0.057 Uiso calc 1 . . H H12C 0.397954 1.058368 0.463472 0.057 Uiso calc 1 . . C C13 0.0906(4) 0.5972(5) 0.5049(3) 0.0318(8) Uani d 1 . . H H13A -0.006953 0.558849 0.464055 0.038 Uiso calc 1 . . H H13B 0.087788 0.730915 0.532710 0.038 Uiso calc 1 . . C C14 0.1493(3) 0.4510(5) 0.5906(3) 0.0293(7) Uani d 1 . . C C15 0.0918(3) 0.3325(6) 0.7371(3) 0.0308(8) Uani d 1 . . C C16 0.1674(4) 0.1558(6) 0.7552(3) 0.0356(8) Uani d 1 . . H H16 0.221207 0.120335 0.715397 0.043 Uiso calc 1 . . C C17 0.1635(4) 0.0319(7) 0.8320(3) 0.0452(10) Uani d 1 . . H H17 0.214380 -0.089253 0.843960 0.054 Uiso calc 1 . . C C18 0.0871(5) 0.0822(7) 0.8909(3) 0.0505(11) Uani d 1 . . H H18 0.084005 -0.004487 0.942638 0.061 Uiso calc 1 . . C C19 0.0149(5) 0.2595(8) 0.8743(3) 0.0522(12) Uani d 1 . . H H19 -0.036243 0.295941 0.915817 0.063 Uiso calc 1 . . C C20 0.0162(4) 0.3842(7) 0.7983(3) 0.0400(9) Uani d 1 . . H H20 -0.034335 0.505612 0.787291 0.048 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 Cl1 0.0450(6) 0.0538(7) 0.0516(6) 0.0160(6) 0.0197(5) 0.0161(6) Cl1A 0.0450(6) 0.0538(7) 0.0516(6) 0.0160(6) 0.0197(5) 0.0161(6) O1 0.0345(13) 0.0240(13) 0.0591(16) -0.0059(11) 0.0247(12) 0.0021(12) O2 0.0287(13) 0.0395(16) 0.0501(15) 0.0115(12) 0.0215(11) 0.0096(12) N1 0.0264(14) 0.0222(15) 0.0441(17) -0.0008(12) 0.0194(13) 0.0030(12) N2 0.0280(15) 0.0199(14) 0.0423(17) 0.0021(12) 0.0137(13) 0.0044(13) N3 0.0265(14) 0.0277(16) 0.0419(16) 0.0062(13) 0.0172(13) 0.0015(14) C1 0.024(2) 0.028(2) 0.040(2) -0.0051(18) 0.0176(17) 0.0035(19) C2 0.0255(19) 0.028(2) 0.037(2) -0.0005(16) 0.0149(16) 0.0055(19) C3 0.039(2) 0.032(2) 0.046(2) -0.006(2) 0.024(2) -0.003(2) C4 0.051(3) 0.027(2) 0.073(3) -0.003(2) 0.045(3) -0.006(2) C5 0.037(2) 0.030(2) 0.067(3) 0.005(2) 0.028(2) 0.018(2) C6 0.029(2) 0.040(3) 0.039(2) -0.0026(19) 0.0138(19) 0.015(2) C1A 0.024(2) 0.028(2) 0.040(2) -0.0051(18) 0.0176(17) 0.0035(19) C2A 0.0255(19) 0.028(2) 0.037(2) -0.0005(16) 0.0149(16) 0.0055(19) C3A 0.039(2) 0.032(2) 0.046(2) -0.006(2) 0.024(2) -0.003(2) C4A 0.051(3) 0.027(2) 0.073(3) -0.003(2) 0.045(3) -0.006(2) C5A 0.037(2) 0.030(2) 0.067(3) 0.005(2) 0.028(2) 0.018(2) C6A 0.029(2) 0.040(3) 0.039(2) -0.0026(19) 0.0138(19) 0.015(2) C7 0.041(2) 0.0331(19) 0.046(2) -0.0146(19) 0.0252(17) -0.0070(19) C8 0.0227(15) 0.0263(18) 0.0326(17) 0.0000(14) 0.0089(13) 0.0054(15) C9 0.0264(16) 0.0240(18) 0.0350(17) -0.0009(15) 0.0121(13) 0.0015(15) C10 0.0233(16) 0.0239(17) 0.0426(19) 0.0010(15) 0.0139(14) 0.0057(16) C11 0.0238(16) 0.0235(17) 0.0355(19) -0.0001(14) 0.0109(14) 0.0037(15) C12 0.0381(19) 0.0272(19) 0.053(2) -0.0102(17) 0.0222(17) -0.0051(18) C13 0.0287(17) 0.0249(18) 0.049(2) 0.0045(14) 0.0221(16) 0.0034(15) C14 0.0218(15) 0.0254(17) 0.0426(19) -0.0024(15) 0.0140(14) 0.0003(16) C15 0.0247(16) 0.034(2) 0.0339(18) -0.0034(15) 0.0105(15) -0.0024(15) C16 0.0340(18) 0.037(2) 0.0361(18) 0.0036(18) 0.0130(15) 0.0006(18) C17 0.045(2) 0.046(3) 0.040(2) 0.0059(19) 0.0106(18) 0.0084(18) C18 0.052(3) 0.057(3) 0.043(2) -0.003(2) 0.018(2) 0.016(2) C19 0.047(2) 0.075(3) 0.042(2) 0.002(2) 0.025(2) 0.003(2) C20 0.0321(19) 0.047(2) 0.044(2) 0.0025(18) 0.0175(17) -0.0005(18) 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' Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle _geom_angle_publ_flag N2 N1 C10 . . 126.2(3) ? N2 N1 C13 . . 114.0(3) ? C10 N1 C13 . . 119.7(3) ? C11 N2 N1 . . 117.8(3) ? C14 N3 C15 . . 128.2(3) ? C14 N3 H3 . . 116(3) ? C15 N3 H3 . . 115(3) ? C2 C1 C6 . . 120.0 ? C2 C1 C7 . . 120.2(2) ? C6 C1 C7 . . 119.8(2) ? C1 C2 C3 . . 120.0 ? C1 C2 Cl1 . . 122.29(16) ? C3 C2 Cl1 . . 117.70(16) ? C4 C3 C2 . . 120.0 ? C4 C3 H3A . . 120.0 ? C2 C3 H3A . . 120.0 ? C3 C4 C5 . . 120.0 ? C3 C4 H4 . . 120.0 ? C5 C4 H4 . . 120.0 ? C6 C5 C4 . . 120.0 ? C6 C5 H5 . . 120.0 ? C4 C5 H5 . . 120.0 ? C5 C6 C1 . . 120.0 ? C5 C6 H6 . . 120.0 ? C1 C6 H6 . . 120.0 ? C2A C1A C6A . . 120.0 ? C2A C1A C7 . . 110.6(14) ? C6A C1A C7 . . 129.4(14) ? C1A C2A C3A . . 120.0 ? C1A C2A Cl1A . . 119.8(13) ? C3A C2A Cl1A . . 120.2(13) ? C4A C3A C2A . . 120.0 ? C4A C3A H3B . . 120.0 ? C2A C3A H3B . . 120.0 ? C3A C4A C5A . . 120.0 ? C3A C4A H4A . . 120.0 ? C5A C4A H4A . . 120.0 ? C6A C5A C4A . . 120.0 ? C6A C5A H5A . . 120.0 ? C4A C5A H5A . . 120.0 ? C5A C6A C1A . . 120.0 ? C5A C6A H6A . . 120.0 ? C1A C6A H6A . . 120.0 ? C8 C7 C1A . . 114.4(10) ? C8 C7 C1 . . 114.7(3) ? C8 C7 H7A . . 108.6 ? C1 C7 H7A . . 108.6 ? C8 C7 H7B . . 108.6 ? C1 C7 H7B . . 108.6 ? H7A C7 H7B . . 107.6 ? C9 C8 C11 . . 118.0(3) ? C9 C8 C7 . . 124.0(3) ? C11 C8 C7 . . 118.1(3) ? C8 C9 C10 . . 121.3(3) ? C8 C9 H9 . . 119.3 ? C10 C9 H9 . . 119.3 ? O1 C10 N1 . . 120.7(3) ? O1 C10 C9 . . 125.1(3) ? N1 C10 C9 . . 114.2(3) ? N2 C11 C8 . . 122.4(3) ? N2 C11 C12 . . 115.5(3) ? C8 C11 C12 . . 122.1(3) ? C11 C12 H12A . . 109.5 ? C11 C12 H12B . . 109.5 ? H12A C12 H12B . . 109.5 ? C11 C12 H12C . . 109.5 ? H12A C12 H12C . . 109.5 ? H12B C12 H12C . . 109.5 ? N1 C13 C14 . . 112.1(3) ? N1 C13 H13A . . 109.2 ? C14 C13 H13A . . 109.2 ? N1 C13 H13B . . 109.2 ? C14 C13 H13B . . 109.2 ? H13A C13 H13B . . 107.9 ? O2 C14 N3 . . 125.3(3) ? O2 C14 C13 . . 122.9(3) ? N3 C14 C13 . . 111.8(3) ? C16 C15 C20 . . 119.3(3) ? C16 C15 N3 . . 123.8(3) ? C20 C15 N3 . . 116.8(3) ? C17 C16 C15 . . 119.5(3) ? C17 C16 H16 . . 120.3 ? C15 C16 H16 . . 120.3 ? C18 C17 C16 . . 120.9(4) ? C18 C17 H17 . . 119.5 ? C16 C17 H17 . . 119.5 ? C17 C18 C19 . . 119.4(4) ? C17 C18 H18 . . 120.3 ? C19 C18 H18 . . 120.3 ? C20 C19 C18 . . 120.7(4) ? C20 C19 H19 . . 119.6 ? C18 C19 H19 . . 119.6 ? C19 C20 C15 . . 120.1(4) ? C19 C20 H20 . . 120.0 ? C15 C20 H20 . . 120.0 ? 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 Cl1 C2 . 1.726(2) ? Cl1A C2A . 1.725(3) ? O1 C10 . 1.238(4) ? O2 C14 . 1.220(4) ? N1 N2 . 1.360(4) ? N1 C10 . 1.377(5) ? N1 C13 . 1.454(4) ? N2 C11 . 1.305(4) ? N3 C14 . 1.363(4) ? N3 C15 . 1.409(5) ? N3 H3 . 0.902(14) ? C1 C2 . 1.3900 ? C1 C6 . 1.3900 ? C1 C7 . 1.545(4) ? C2 C3 . 1.3900 ? C3 C4 . 1.3900 ? C3 H3A . 0.9500 ? C4 C5 . 1.3900 ? C4 H4 . 0.9500 ? C5 C6 . 1.3900 ? C5 H5 . 0.9500 ? C6 H6 . 0.9500 ? C1A C2A . 1.3900 ? C1A C6A . 1.3900 ? C1A C7 . 1.544(5) ? C2A C3A . 1.3900 ? C3A C4A . 1.3900 ? C3A H3B . 0.9500 ? C4A C5A . 1.3900 ? C4A H4A . 0.9500 ? C5A C6A . 1.3900 ? C5A H5A . 0.9500 ? C6A H6A . 0.9500 ? C7 C8 . 1.512(4) ? C7 H7A . 0.9900 ? C7 H7B . 0.9900 ? C8 C9 . 1.356(5) ? C8 C11 . 1.444(5) ? C9 C10 . 1.443(5) ? C9 H9 . 0.9500 ? C11 C12 . 1.503(5) ? C12 H12A . 0.9800 ? C12 H12B . 0.9800 ? C12 H12C . 0.9800 ? C13 C14 . 1.517(5) ? C13 H13A . 0.9900 ? C13 H13B . 0.9900 ? C15 C16 . 1.393(5) ? C15 C20 . 1.397(5) ? C16 C17 . 1.388(6) ? C16 H16 . 0.9500 ? C17 C18 . 1.377(6) ? C17 H17 . 0.9500 ? C18 C19 . 1.379(7) ? C18 H18 . 0.9500 ? C19 C20 . 1.376(6) ? C19 H19 . 0.9500 ? C20 H20 . 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 _geom_hbond_publ_flag N3 H3 O1 2_556 0.902(14) 1.955(16) 2.843(4) 168(4) yes C3 H3A Cg3 1_554 0.95 2.94 3.791(3) 149 y C7 H7A O2 2_656 0.99 2.33 3.303(5) 167 y C12 H12B Cg1 2_656 0.98 2.99 3.670(4) 128 y C16 H16 O2 . 0.95 2.32 2.918(4) 121 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 N1 N2 C11 . . . . -0.4(5) ? C13 N1 N2 C11 . . . . 179.7(3) ? C6 C1 C2 C3 . . . . 0.0 ? C7 C1 C2 C3 . . . . -178.2(3) ? C6 C1 C2 Cl1 . . . . -178.6(2) ? C7 C1 C2 Cl1 . . . . 3.2(3) ? C1 C2 C3 C4 . . . . 0.0 ? Cl1 C2 C3 C4 . . . . 178.6(2) ? C2 C3 C4 C5 . . . . 0.0 ? C3 C4 C5 C6 . . . . 0.0 ? C4 C5 C6 C1 . . . . 0.0 ? C2 C1 C6 C5 . . . . 0.0 ? C7 C1 C6 C5 . . . . 178.2(3) ? C6A C1A C2A C3A . . . . 0.0 ? C7 C1A C2A C3A . . . . -178.3(19) ? C6A C1A C2A Cl1A . . . . 178.2(17) ? C7 C1A C2A Cl1A . . . . -0.1(16) ? C1A C2A C3A C4A . . . . 0.0 ? Cl1A C2A C3A C4A . . . . -178.2(17) ? C2A C3A C4A C5A . . . . 0.0 ? C3A C4A C5A C6A . . . . 0.0 ? C4A C5A C6A C1A . . . . 0.0 ? C2A C1A C6A C5A . . . . 0.0 ? C7 C1A C6A C5A . . . . 178(2) ? C2A C1A C7 C8 . . . . -91.0(12) ? C6A C1A C7 C8 . . . . 90.9(16) ? C2 C1 C7 C8 . . . . 101.0(3) ? C6 C1 C7 C8 . . . . -77.2(3) ? C1A C7 C8 C9 . . . . 9.9(9) ? C1 C7 C8 C9 . . . . -9.7(5) ? C1A C7 C8 C11 . . . . -170.3(8) ? C1 C7 C8 C11 . . . . 170.1(3) ? C11 C8 C9 C10 . . . . -1.1(5) ? C7 C8 C9 C10 . . . . 178.7(3) ? N2 N1 C10 O1 . . . . -178.7(3) ? C13 N1 C10 O1 . . . . 1.1(5) ? N2 N1 C10 C9 . . . . 1.2(5) ? C13 N1 C10 C9 . . . . -179.0(3) ? C8 C9 C10 O1 . . . . 179.6(3) ? C8 C9 C10 N1 . . . . -0.3(5) ? N1 N2 C11 C8 . . . . -1.3(5) ? N1 N2 C11 C12 . . . . 179.0(3) ? C9 C8 C11 N2 . . . . 2.0(5) ? C7 C8 C11 N2 . . . . -177.8(3) ? C9 C8 C11 C12 . . . . -178.3(3) ? C7 C8 C11 C12 . . . . 1.9(5) ? N2 N1 C13 C14 . . . . -105.6(3) ? C10 N1 C13 C14 . . . . 74.6(4) ? C15 N3 C14 O2 . . . . -8.2(6) ? C15 N3 C14 C13 . . . . 171.3(3) ? N1 C13 C14 O2 . . . . -7.1(5) ? N1 C13 C14 N3 . . . . 173.5(3) ? C14 N3 C15 C16 . . . . -8.5(6) ? C14 N3 C15 C20 . . . . 175.1(3) ? C20 C15 C16 C17 . . . . 1.6(5) ? N3 C15 C16 C17 . . . . -174.7(4) ? C15 C16 C17 C18 . . . . -0.6(6) ? C16 C17 C18 C19 . . . . -0.9(7) ? C17 C18 C19 C20 . . . . 1.4(7) ? C18 C19 C20 C15 . . . . -0.4(6) ? C16 C15 C20 C19 . . . . -1.1(6) ? N3 C15 C20 C19 . . . . 175.4(4) ?