#------------------------------------------------------------------------------ #$Date: 2023-04-22 03:33:38 +0200 (Sat, 22 Apr 2023) $ #$Revision: 282795 $ #$URL: svn://www.crystallography.net/cod/cif/2/02/27/2022750.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_2022750 loop_ _publ_author_name 'Bhadbhade, Mohan M.' 'Gao, Jiabin' 'Rich, Anne M.' 'Marjo, Christopher E.' _publ_section_title ; Structure of racemic duloxetine hydrochloride ; _journal_coeditor_code HB8060 _journal_issue 5 _journal_name_full 'Acta Crystallographica Section E Crystallographic Communications' _journal_paper_doi 10.1107/S2056989023003353 _journal_volume 79 _journal_year 2023 _chemical_formula_iupac 'C18 H20 N O S +, Cl -' _chemical_formula_moiety 'C18 H20 N O S +, Cl -' _chemical_formula_sum 'C18 H20 Cl N O S' _chemical_formula_weight 333.86 _chemical_name_systematic ; (S)-N-Methyl-3-(naphthalen-1-yloxy)-3-(thiophen-2-yl)propylaminium chloride ; _space_group_crystal_system orthorhombic _space_group_IT_number 33 _space_group_name_Hall 'P 2c -2n' _space_group_name_H-M_alt 'P n a 21' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary direct _audit_creation_method SHELXL-2013 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 14.587(3) _cell_length_b 17.250(3) _cell_length_c 6.8040(14) _cell_measurement_reflns_used 9980 _cell_measurement_temperature 100(2) _cell_measurement_theta_max 22.5 _cell_measurement_theta_min 2.5 _cell_volume 1712.1(6) _computing_cell_refinement ; XDS (Kabsch, 1993) ; _computing_data_collection ; BLU-ICE (McPhillips et al, 2002) ; _computing_data_reduction ; XDS (Kabsch, 1993) ; _computing_molecular_graphics ; Mercury (Macrae et al., 2020) ; _computing_structure_refinement ; SHELXL2013 (Sheldrick, 2015) ; _computing_structure_solution ; SHELXS97 (Sheldrick, 2008) ; _diffrn_ambient_temperature 100(2) _diffrn_measured_fraction_theta_full 0.836 _diffrn_measured_fraction_theta_max 0.974 _diffrn_measurement_device_type '3-BM1 Australian Synchrotron' _diffrn_measurement_method '\f scans' _diffrn_radiation_monochromator Si<111> _diffrn_radiation_source 'Synchrotron BM' _diffrn_radiation_type Synchrotron _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0216 _diffrn_reflns_av_unetI/netI 0.0127 _diffrn_reflns_limit_h_max 16 _diffrn_reflns_limit_h_min -16 _diffrn_reflns_limit_k_max 19 _diffrn_reflns_limit_k_min -19 _diffrn_reflns_limit_l_max 7 _diffrn_reflns_limit_l_min -7 _diffrn_reflns_number 18750 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_theta_max 23.849 _diffrn_reflns_theta_min 2.744 _diffrn_standards_decay_% 0 _diffrn_standards_interval_count 0 _diffrn_standards_interval_time 0 _diffrn_standards_number 0 _exptl_absorpt_coefficient_mu 0.346 _exptl_absorpt_correction_type none _exptl_crystal_colour Colourless _exptl_crystal_density_diffrn 1.295 _exptl_crystal_description 'Thin plates' _exptl_crystal_F_000 704 _exptl_crystal_size_max 0.040 _exptl_crystal_size_mid 0.020 _exptl_crystal_size_min 0.010 _refine_diff_density_max 0.133 _refine_diff_density_min -0.309 _refine_ls_abs_structure_details ; Flack x determined using 1143 quotients [(I^+^)-(I^-^)]/[(I^+^)+(I^-^)] (Parsons et al., 2013) ; _refine_ls_abs_structure_Flack 0.048(12) _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.096 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 200 _refine_ls_number_reflns 2573 _refine_ls_number_restraints 1 _refine_ls_restrained_S_all 1.096 _refine_ls_R_factor_all 0.0255 _refine_ls_R_factor_gt 0.0252 _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^)+(0.0442P)^2^+0.4827P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0658 _refine_ls_wR_factor_ref 0.0660 _reflns_number_gt 2546 _reflns_number_total 2573 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file hb8060sup1.cif _cod_data_source_block I _cod_database_code 2022750 _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 0.986 _shelx_estimated_absorpt_t_max 0.997 _shelx_hkl_file ; 0 1 0 0.08 0.28 0 1 0 -0.06 0.34 0 -1 0 0.37 0.34 0 -1 0 0.18 0.33 0 2 0 1623.00 40.94 0 2 0 1710.00 43.16 0 3 0 0.48 1.11 0 3 0 -0.25 0.95 0 -3 0 -1.50 0.90 0 -3 0 -0.10 1.15 0 4 0 1706.00 43.37 0 4 0 1677.00 42.57 0 -4 0 1591.00 40.48 0 -4 0 1671.00 42.53 0 -5 0 -0.84 1.43 0 -5 0 -0.22 1.47 0 -6 0 1992.00 50.69 0 -6 0 1989.00 50.78 0 7 0 0.42 1.91 0 7 0 -1.31 1.47 0 -7 0 3.06 2.12 0 -7 0 0.87 1.76 0 8 0 744.70 19.58 0 8 0 756.50 20.00 0 -8 0 739.40 19.69 0 -8 0 730.20 19.24 0 9 0 -0.48 2.00 0 9 0 1.44 1.96 0 -9 0 2.80 1.85 0 -9 0 0.44 2.22 0 10 0 76.81 3.28 0 10 0 77.32 3.68 0 -10 0 76.60 3.83 0 -10 0 75.79 3.76 0 11 0 -1.28 2.73 0 11 0 1.21 2.00 0 -11 0 -0.85 2.45 0 -11 0 0.80 2.87 0 12 0 109.80 4.38 0 12 0 106.10 4.79 0 -12 0 109.90 5.04 0 -12 0 110.60 4.59 0 13 0 -2.50 2.68 0 13 0 0.57 2.55 0 -13 0 -1.11 2.86 0 -13 0 -0.66 2.91 0 14 0 1334.00 34.48 0 14 0 1350.00 35.23 0 -14 0 1329.00 34.76 0 -14 0 1297.00 34.04 0 15 0 1.23 3.38 0 15 0 1.08 2.59 0 -15 0 -0.89 3.78 0 -15 0 1.71 3.30 0 16 0 358.90 10.53 0 16 0 354.60 10.78 0 -16 0 378.10 12.01 0 -16 0 350.20 10.32 0 17 0 -1.95 3.42 0 17 0 4.12 3.32 0 -17 0 3.40 3.37 0 -17 0 4.38 4.20 0 18 0 541.40 15.41 0 18 0 545.30 15.00 0 -18 0 558.70 16.40 0 -18 0 546.60 15.30 0 19 0 -4.21 4.39 0 19 0 -2.61 3.26 0 -19 0 -6.88 3.94 0 -19 0 -2.32 4.86 -1 0 0 0.20 0.44 -1 0 0 -0.02 0.35 1 0 0 -0.04 0.42 1 0 0 -0.21 0.45 1 1 0 16.01 0.87 1 1 0 16.17 0.79 -1 1 0 16.32 0.84 -1 1 0 16.75 0.81 -1 -1 0 17.36 0.93 -1 -1 0 17.77 0.87 1 -1 0 17.01 0.90 1 -1 0 17.54 0.85 1 2 0 707.50 18.06 1 2 0 720.10 18.49 -1 2 0 740.80 18.95 -1 2 0 761.40 19.43 -1 -2 0 717.20 18.40 -1 -2 0 744.10 19.04 1 -2 0 680.50 17.41 1 -2 0 734.00 18.80 1 3 0 417.30 10.94 1 3 0 411.10 10.93 -1 3 0 413.40 10.93 -1 3 0 433.90 11.34 -1 -3 0 418.60 11.12 -1 -3 0 422.10 11.15 1 -3 0 409.00 10.78 1 -3 0 409.30 10.84 1 4 0 2407.00 61.00 1 4 0 2575.00 65.10 -1 4 0 2529.00 63.93 -1 4 0 2589.00 65.50 -1 -4 0 2615.00 66.13 -1 -4 0 2407.00 61.05 1 -4 0 2550.00 64.54 1 -4 0 2587.00 65.44 -1 -5 0 543.70 14.40 1 -5 0 555.70 14.77 1 -5 0 546.60 14.49 1 6 0 67.85 3.06 1 6 0 65.83 2.92 -1 6 0 66.16 3.02 -1 -6 0 59.77 2.78 -1 -6 0 59.78 2.87 1 -6 0 59.67 2.66 1 -6 0 59.57 2.78 1 7 0 204.60 6.17 1 7 0 192.70 6.02 -1 7 0 195.00 6.08 -1 7 0 198.70 6.03 -1 -7 0 195.70 6.28 -1 -7 0 193.50 5.89 1 -7 0 200.70 6.27 1 -7 0 188.40 5.84 1 8 0 8.39 2.01 1 8 0 7.22 1.75 -1 8 0 8.72 1.77 -1 8 0 9.73 2.28 -1 -8 0 8.11 2.48 -1 -8 0 8.38 2.01 1 -8 0 9.21 2.04 1 -8 0 7.14 2.11 1 9 0 450.50 12.54 1 9 0 452.40 12.33 -1 9 0 447.90 12.42 -1 9 0 455.30 12.36 -1 -9 0 440.30 12.20 -1 -9 0 451.90 12.78 1 -9 0 479.90 13.45 1 -9 0 446.30 12.35 1 10 0 28.31 2.54 1 10 0 34.30 3.15 -1 10 0 39.00 2.51 -1 10 0 31.80 2.74 -1 -10 0 35.16 2.96 -1 -10 0 30.93 2.85 1 -10 0 34.98 2.75 1 -10 0 34.75 3.24 1 11 0 437.40 12.08 1 11 0 436.00 12.29 -1 11 0 424.60 11.70 -1 11 0 450.30 12.76 -1 -11 0 437.50 12.36 -1 -11 0 450.10 13.00 1 -11 0 448.70 12.81 1 -11 0 459.90 12.92 1 12 0 107.60 4.17 1 12 0 108.70 4.75 -1 12 0 101.60 4.16 -1 12 0 101.70 4.86 -1 -12 0 109.30 4.64 1 -12 0 106.50 4.86 1 -12 0 105.70 4.74 1 13 0 196.80 6.87 1 13 0 192.80 6.27 -1 13 0 212.60 7.15 -1 13 0 194.90 6.42 -1 -13 0 184.90 6.85 -1 -13 0 195.50 6.70 1 -13 0 200.00 7.03 1 -13 0 206.30 7.35 1 14 0 1.87 2.84 1 14 0 -0.11 2.90 -1 14 0 -1.13 2.83 -1 14 0 2.89 2.42 -1 -14 0 2.33 3.95 -1 -14 0 3.07 3.30 1 -14 0 2.61 3.67 1 -14 0 5.50 3.28 1 15 0 353.80 10.38 1 15 0 335.50 10.48 -1 15 0 339.60 10.42 -1 15 0 338.80 9.97 -1 -15 0 346.80 10.35 -1 -15 0 347.10 10.96 1 -15 0 351.60 10.74 1 -15 0 358.00 10.77 1 16 0 59.69 4.39 1 16 0 60.63 4.08 -1 16 0 62.22 3.69 -1 16 0 53.48 3.99 -1 -16 0 65.51 5.59 -1 -16 0 65.76 4.18 1 -16 0 53.88 5.14 1 -16 0 59.19 4.12 1 17 0 186.20 6.89 1 17 0 188.00 6.71 -1 17 0 194.80 7.09 -1 17 0 194.20 6.71 -1 -17 0 177.30 6.52 -1 -17 0 197.30 8.26 1 -17 0 187.20 6.81 1 -17 0 194.10 7.63 1 18 0 225.50 8.08 1 18 0 214.60 7.38 -1 18 0 212.10 6.97 -1 18 0 217.90 7.77 -1 -18 0 210.80 7.42 -1 -18 0 227.70 9.10 1 -18 0 221.30 7.66 1 -18 0 231.90 8.82 1 19 0 127.20 5.35 1 19 0 122.00 5.82 -1 19 0 125.10 5.55 -1 19 0 143.80 6.47 -1 -19 0 122.30 5.48 -1 -19 0 132.60 7.04 1 -19 0 137.50 5.90 -2 0 0 221.70 5.98 -2 0 0 220.80 6.03 2 0 0 219.30 5.94 2 0 0 223.60 6.09 2 1 0 371.10 9.75 -2 1 0 383.90 10.05 -2 1 0 347.90 9.22 -2 -1 0 368.10 9.73 -2 -1 0 372.00 9.82 2 -1 0 384.00 10.11 2 -1 0 367.90 9.69 2 2 0 1032.00 26.36 -2 2 0 1070.00 27.29 -2 -2 0 1098.00 28.07 -2 -2 0 1088.00 27.84 2 -2 0 1082.00 27.66 2 -2 0 1118.00 28.50 2 3 0 2727.00 68.89 2 3 0 2814.00 71.19 -2 3 0 2664.00 67.36 -2 3 0 2785.00 70.34 -2 -3 0 2757.00 69.69 -2 -3 0 2791.00 70.62 2 -3 0 2817.00 71.16 2 -3 0 2869.00 72.55 -2 -5 0 9.35 1.49 -2 -5 0 7.36 1.76 2 -5 0 9.88 1.74 2 -5 0 10.49 1.62 2 6 0 965.40 25.17 -2 -6 0 940.80 24.39 -2 -6 0 943.50 24.75 2 -6 0 946.60 24.57 2 -6 0 942.50 24.60 2 7 0 5.70 1.90 2 7 0 1.63 1.88 -2 7 0 3.67 1.84 -2 7 0 3.58 1.77 -2 -7 0 3.35 2.38 -2 -7 0 1.44 1.62 2 -7 0 1.14 1.70 2 -7 0 1.95 1.83 2 8 0 100.00 3.84 2 8 0 95.44 3.89 -2 8 0 99.23 3.85 -2 8 0 94.68 3.56 -2 -8 0 97.59 4.31 -2 -8 0 102.50 3.91 2 -8 0 97.45 4.09 2 -8 0 98.18 3.85 2 9 0 3.83 2.18 2 9 0 4.82 1.84 -2 9 0 5.57 1.79 -2 9 0 5.67 2.07 -2 -9 0 1.51 2.12 -2 -9 0 5.79 2.40 2 -9 0 5.41 2.13 2 -9 0 2.07 2.37 2 10 0 510.50 14.14 2 10 0 523.10 14.18 -2 10 0 510.90 13.83 -2 10 0 489.10 13.64 -2 -10 0 486.80 13.49 -2 -10 0 515.30 14.48 2 -10 0 519.20 14.35 2 -10 0 516.60 14.32 2 11 0 20.79 2.68 2 11 0 25.41 2.87 -2 11 0 25.57 2.81 -2 11 0 25.44 2.41 -2 -11 0 24.35 3.42 -2 -11 0 25.66 2.98 2 -11 0 19.34 3.14 2 -11 0 21.28 2.82 2 12 0 516.60 14.09 2 12 0 510.50 14.35 -2 12 0 522.60 14.16 -2 12 0 533.00 14.84 -2 -12 0 505.80 14.34 -2 -12 0 517.20 14.47 2 -12 0 520.20 14.66 2 -12 0 513.50 14.45 2 13 0 981.10 25.73 2 13 0 940.30 25.03 -2 13 0 963.50 25.56 -2 13 0 974.50 25.54 -2 -13 0 950.90 25.22 -2 -13 0 976.30 26.17 2 -13 0 984.40 26.28 2 -13 0 956.50 25.53 2 14 0 35.33 3.46 2 14 0 35.97 3.98 -2 14 0 36.64 3.34 -2 14 0 34.29 3.76 -2 -14 0 34.67 4.52 -2 -14 0 29.75 3.25 2 -14 0 37.05 4.27 2 -14 0 27.99 3.70 2 15 0 579.30 15.90 2 15 0 585.90 16.41 -2 15 0 550.30 15.62 -2 15 0 562.60 15.34 -2 -15 0 564.20 15.71 -2 -15 0 560.10 16.01 2 -15 0 579.30 16.18 2 -15 0 543.10 15.54 2 16 0 122.30 5.38 2 16 0 131.00 5.20 -2 16 0 116.50 4.87 -2 16 0 126.30 5.66 -2 -16 0 129.30 5.35 -2 -16 0 127.70 6.35 2 -16 0 131.30 6.52 2 -16 0 121.70 5.37 2 17 0 324.10 9.69 2 17 0 319.10 10.04 -2 17 0 310.80 9.91 -2 17 0 320.50 9.63 -2 -17 0 312.10 10.59 -2 -17 0 307.10 9.31 2 -17 0 328.40 10.08 2 -17 0 303.50 10.14 2 18 0 767.30 20.57 2 18 0 752.20 20.59 -2 18 0 771.80 21.01 -2 18 0 760.50 20.27 -2 -18 0 798.50 22.45 -2 -18 0 783.60 20.98 2 -18 0 764.50 20.63 2 -18 0 779.10 21.65 2 19 0 264.80 8.62 2 19 0 282.20 9.55 -2 19 0 280.10 9.23 -2 19 0 266.10 8.34 -2 -19 0 268.40 8.72 -2 -19 0 292.10 10.66 2 -19 0 289.20 10.29 2 -19 0 282.20 9.01 -3 0 0 -0.62 1.25 -3 0 0 -0.19 1.19 3 0 0 0.33 1.01 3 0 0 0.55 1.20 3 1 0 1604.00 40.89 3 1 0 1524.00 38.80 -3 1 0 1510.00 38.41 -3 -1 0 1535.00 39.13 -3 -1 0 1571.00 39.98 3 -1 0 1567.00 39.91 3 -1 0 1561.00 39.74 3 2 0 4038.00 101.90 3 2 0 3832.00 96.66 -3 2 0 3805.00 96.03 -3 2 0 3988.00 100.60 -3 -2 0 3933.00 99.26 -3 -2 0 3937.00 99.34 3 -2 0 3845.00 97.01 3 3 0 3085.00 78.03 3 3 0 3096.00 78.39 -3 3 0 2988.00 75.57 -3 3 0 3091.00 78.15 -3 -3 0 3121.00 79.03 -3 -3 0 3225.00 81.54 3 -3 0 3169.00 80.11 3 -3 0 2973.00 75.22 3 4 0 4884.00 123.10 -3 4 0 4829.00 121.70 -3 4 0 4884.00 123.10 -3 -4 0 4677.00 118.10 3 -4 0 4916.00 124.00 -3 -5 0 428.10 11.83 -3 -5 0 418.80 11.42 3 -5 0 427.70 11.69 3 -5 0 428.30 11.75 3 6 0 176.30 5.99 -3 -6 0 171.90 5.72 -3 -6 0 186.60 5.79 3 -6 0 176.80 5.70 3 -6 0 172.90 5.55 3 7 0 3721.00 94.28 3 7 0 3673.00 92.92 -3 7 0 3546.00 89.70 -3 7 0 3670.00 92.92 -3 -7 0 3709.00 93.81 -3 -7 0 3652.00 92.69 3 -7 0 3626.00 91.80 3 -7 0 3591.00 90.96 3 8 0 0.71 2.02 3 8 0 0.93 2.05 -3 8 0 0.18 1.88 -3 8 0 0.80 1.69 -3 -8 0 4.12 2.58 -3 -8 0 -0.51 2.02 3 -8 0 3.57 1.95 3 -8 0 1.69 2.41 3 9 0 154.00 5.64 3 9 0 138.10 4.73 -3 9 0 142.10 5.15 -3 9 0 149.00 5.00 -3 -9 0 156.10 5.30 -3 -9 0 153.90 5.69 3 -9 0 151.60 5.34 3 -9 0 150.60 5.35 3 10 0 142.90 5.01 3 10 0 136.30 5.25 -3 10 0 144.60 4.95 -3 10 0 135.60 5.25 -3 -10 0 139.30 5.09 -3 -10 0 128.20 5.17 3 -10 0 137.30 5.14 3 -10 0 137.00 5.19 3 11 0 175.40 5.74 3 11 0 193.40 6.76 -3 11 0 184.90 6.24 -3 11 0 173.50 5.71 -3 -11 0 180.70 6.45 3 -11 0 177.50 6.43 3 -11 0 185.00 6.26 3 12 0 6.31 2.63 3 12 0 3.95 3.26 -3 12 0 3.55 2.59 -3 12 0 4.97 2.14 -3 -12 0 6.00 3.07 -3 -12 0 1.80 3.47 3 -12 0 8.25 2.88 3 -12 0 2.55 3.01 3 13 0 197.20 6.94 3 13 0 183.70 6.31 -3 13 0 201.40 6.92 -3 13 0 191.10 6.39 -3 -13 0 214.60 7.82 -3 -13 0 190.30 6.66 3 -13 0 197.10 7.02 3 -13 0 194.20 6.88 3 14 0 30.65 3.41 3 14 0 28.17 3.57 -3 14 0 34.76 2.95 -3 14 0 27.58 3.39 -3 -14 0 30.00 3.74 -3 -14 0 33.29 4.52 3 -14 0 34.23 3.67 3 -14 0 37.52 3.74 3 15 0 137.00 5.41 3 15 0 131.20 5.52 -3 15 0 132.10 5.07 -3 15 0 140.20 5.96 -3 -15 0 134.20 6.28 -3 -15 0 141.50 5.57 3 -15 0 151.80 6.61 3 -15 0 140.20 5.81 3 16 0 8.37 3.38 3 16 0 16.81 4.10 -3 16 0 8.44 2.94 -3 16 0 12.54 3.38 -3 -16 0 8.59 4.86 -3 -16 0 10.16 3.44 3 -16 0 8.30 3.13 3 -16 0 4.55 4.53 3 17 0 324.30 9.77 3 17 0 320.80 10.26 -3 17 0 300.10 9.04 -3 17 0 308.70 9.68 -3 -17 0 324.20 10.96 -3 -17 0 316.20 9.64 3 -17 0 322.50 10.85 3 -17 0 315.60 9.79 3 18 0 41.60 4.23 3 18 0 40.28 4.07 -3 18 0 40.92 4.18 -3 18 0 42.82 3.55 -3 -18 0 46.03 4.11 -3 -18 0 40.40 5.99 3 -18 0 38.92 5.62 3 -18 0 36.47 3.76 3 19 0 118.80 6.17 3 19 0 121.50 5.52 -3 19 0 138.40 5.47 -3 19 0 118.30 6.14 -3 -19 0 129.60 6.89 -3 -19 0 127.80 5.79 3 -19 0 117.90 6.38 3 -19 0 134.40 5.75 -4 0 0 3944.00 99.60 4 0 0 3907.00 98.70 4 1 0 188.40 5.74 4 1 0 199.60 5.96 -4 1 0 198.70 5.94 -4 1 0 202.30 5.95 -4 -1 0 208.20 6.17 -4 -1 0 196.40 5.86 4 -1 0 186.10 5.60 4 -1 0 185.40 5.66 4 2 0 1616.00 41.34 4 2 0 1611.00 41.26 -4 2 0 1664.00 42.52 -4 2 0 1708.00 43.59 -4 -2 0 1656.00 42.32 -4 -2 0 1731.00 44.31 4 -2 0 1766.00 45.09 4 -2 0 1709.00 43.65 4 3 0 3606.00 91.18 4 3 0 3701.00 93.68 -4 3 0 3727.00 94.18 -4 3 0 3613.00 91.39 -4 -3 0 3870.00 97.82 -4 -3 0 3743.00 94.75 4 -3 0 3741.00 94.55 4 -3 0 3701.00 93.59 4 4 0 16.08 2.20 4 4 0 17.09 2.05 -4 4 0 21.46 1.89 -4 4 0 15.66 1.83 -4 -4 0 16.45 2.05 -4 -4 0 16.37 2.26 4 -4 0 22.04 1.96 4 -4 0 15.12 1.84 -4 -5 0 306.90 8.73 -4 -5 0 311.50 9.03 4 -5 0 300.20 8.59 4 -5 0 302.60 8.70 4 6 0 223.40 7.18 -4 6 0 237.80 7.14 -4 6 0 238.30 7.06 -4 -6 0 213.50 6.90 -4 -6 0 230.30 6.92 4 -6 0 218.80 6.69 4 -6 0 217.50 6.77 4 7 0 509.00 14.11 4 7 0 532.50 14.43 -4 7 0 556.10 14.95 -4 7 0 520.40 14.24 -4 -7 0 545.30 14.76 -4 -7 0 528.20 14.62 4 -7 0 521.30 14.28 4 -7 0 530.20 14.47 4 8 0 4.90 2.06 -4 8 0 6.00 2.21 -4 8 0 5.95 1.89 -4 -8 0 5.32 2.30 -4 -8 0 10.31 2.48 4 -8 0 6.44 2.12 4 -8 0 4.81 2.43 4 9 0 67.20 3.66 4 9 0 73.27 3.45 -4 9 0 66.90 3.12 -4 9 0 69.72 3.75 -4 -9 0 71.38 3.81 -4 -9 0 65.66 3.58 4 -9 0 74.57 3.89 4 -9 0 68.81 3.47 4 10 0 97.73 3.92 4 10 0 85.97 4.43 -4 10 0 85.94 3.99 -4 10 0 84.19 3.66 -4 -10 0 87.54 4.62 -4 -10 0 84.50 3.94 4 -10 0 86.28 4.22 4 -10 0 91.30 4.27 4 11 0 1120.00 29.44 4 11 0 1119.00 29.10 -4 11 0 1137.00 29.49 -4 11 0 1104.00 28.96 -4 -11 0 1126.00 29.63 -4 -11 0 1144.00 29.94 4 -11 0 1112.00 29.09 4 -11 0 1105.00 29.16 4 12 0 282.10 9.02 4 12 0 268.80 8.18 -4 12 0 277.60 8.70 -4 12 0 274.10 8.20 -4 -12 0 272.90 8.64 -4 -12 0 269.80 8.75 4 -12 0 273.20 8.48 4 -12 0 260.60 8.39 4 13 0 168.60 5.91 4 13 0 173.90 6.73 -4 13 0 177.40 6.41 -4 13 0 165.80 5.69 -4 -13 0 176.80 6.36 -4 -13 0 169.70 6.60 4 -13 0 175.60 6.63 4 -13 0 158.00 6.38 4 14 0 360.40 10.54 4 14 0 381.30 11.51 -4 14 0 353.00 10.26 -4 14 0 361.50 10.89 -4 -14 0 362.30 11.36 -4 -14 0 354.50 10.82 4 -14 0 357.90 10.89 4 -14 0 355.90 10.88 4 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12.68 -5 2 0 484.90 13.15 -5 2 0 455.90 12.44 -5 -2 0 489.60 13.36 -5 -2 0 481.00 13.04 5 -2 0 476.80 12.99 5 -2 0 475.40 12.91 5 3 0 150.00 5.17 5 3 0 134.70 4.63 -5 3 0 142.60 4.83 -5 3 0 145.60 4.86 -5 -3 0 142.80 4.86 -5 -3 0 135.90 4.76 5 -3 0 145.80 4.86 5 -3 0 141.10 4.69 5 4 0 136.60 4.93 5 4 0 132.80 4.68 -5 4 0 141.60 4.82 -5 4 0 145.70 4.87 -5 -4 0 131.80 4.85 -5 -4 0 135.70 4.78 5 -4 0 140.90 4.79 5 -4 0 142.40 4.87 -5 -5 0 4478.00 113.30 -5 -5 0 4596.00 116.10 5 -5 0 4579.00 115.70 5 -5 0 4521.00 114.30 5 6 0 1916.00 49.44 -5 6 0 1961.00 50.19 -5 6 0 1924.00 49.15 -5 -6 0 1927.00 49.56 -5 -6 0 1797.00 46.03 5 -6 0 1805.00 46.32 5 -6 0 1874.00 48.04 5 7 0 427.60 12.25 5 7 0 419.80 11.80 -5 7 0 417.40 11.79 -5 7 0 405.50 11.27 -5 -7 0 420.00 12.15 -5 -7 0 428.80 12.03 5 -7 0 420.00 11.84 5 -7 0 422.50 11.97 5 8 0 1088.00 28.71 5 8 0 1191.00 30.96 -5 8 0 1162.00 30.12 -5 8 0 1190.00 31.09 -5 -8 0 1205.00 31.59 -5 -8 0 1213.00 31.59 5 -8 0 1178.00 30.78 5 -8 0 1129.00 29.48 5 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7.81 -5 15 0 213.70 7.07 -5 15 0 210.50 7.52 -5 -15 0 207.90 7.91 -5 -15 0 224.90 7.38 5 -15 0 223.60 7.45 5 -15 0 219.40 7.83 5 16 0 399.00 11.71 5 16 0 401.80 11.95 -5 16 0 388.10 11.70 -5 16 0 385.80 11.12 -5 -16 0 382.50 11.26 -5 -16 0 381.10 12.16 5 -16 0 362.40 11.04 5 -16 0 388.40 12.05 5 17 0 61.63 5.11 5 17 0 63.22 4.35 -5 17 0 63.37 4.97 -5 17 0 63.36 4.28 -5 -17 0 66.18 4.09 -5 -17 0 56.66 5.28 5 -17 0 65.07 4.33 5 -17 0 47.24 5.47 5 18 0 109.20 5.47 5 18 0 123.20 5.84 -5 18 0 116.40 5.65 -5 18 0 108.70 5.21 -5 -18 0 104.10 4.81 -5 -18 0 94.79 6.72 5 -18 0 109.00 5.38 5 -18 0 108.10 6.20 -6 0 0 1211.00 31.43 -6 0 0 1298.00 33.58 6 0 0 1223.00 31.76 6 0 0 1237.00 32.06 6 1 0 1071.00 27.98 6 1 0 1135.00 29.58 -6 1 0 1063.00 27.69 -6 1 0 1089.00 28.37 -6 -1 0 1096.00 28.53 -6 -1 0 1090.00 28.39 6 -1 0 1053.00 27.48 6 -1 0 1085.00 28.21 6 2 0 974.80 25.55 6 2 0 996.50 26.13 -6 2 0 964.50 25.23 -6 2 0 948.60 24.82 -6 -2 0 928.60 24.33 -6 -2 0 994.10 26.01 6 -2 0 1025.00 26.70 6 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709.90 19.23 7 -4 0 681.00 18.31 7 -4 0 686.80 18.53 -7 -5 0 145.70 5.50 -7 -5 0 142.50 5.44 7 -5 0 147.90 5.35 7 -5 0 145.10 5.20 7 6 0 -0.69 2.63 7 6 0 1.46 2.58 -7 6 0 4.58 2.51 -7 6 0 6.22 2.34 -7 -6 0 3.82 2.38 -7 -6 0 6.64 2.93 7 -6 0 4.00 2.18 7 -6 0 2.94 2.54 7 7 0 498.10 14.15 7 7 0 503.30 13.97 -7 7 0 479.70 13.23 -7 7 0 508.10 14.32 -7 -7 0 500.40 14.08 -7 -7 0 472.70 13.27 7 -7 0 496.00 13.80 7 -7 0 504.30 14.22 7 8 0 772.40 20.63 7 8 0 815.60 22.05 -7 8 0 781.20 20.65 -7 8 0 814.20 21.80 -7 -8 0 808.60 21.74 -7 -8 0 785.90 21.24 7 -8 0 821.30 22.20 7 -8 0 789.40 21.05 7 9 0 44.30 3.48 7 9 0 46.64 3.67 -7 9 0 45.72 3.21 -7 9 0 52.05 3.52 -7 -9 0 48.03 3.40 -7 -9 0 42.80 3.87 7 -9 0 48.92 3.59 7 -9 0 47.41 3.74 7 10 0 1619.00 41.77 7 10 0 1582.00 41.25 -7 10 0 1629.00 41.92 -7 10 0 1593.00 41.29 -7 -10 0 1661.00 43.15 -7 -10 0 1672.00 43.33 7 -10 0 1537.00 39.80 7 -10 0 1611.00 41.95 7 11 0 73.94 4.33 7 11 0 71.90 4.59 -7 11 0 76.96 4.35 -7 11 0 73.24 3.72 -7 -11 0 64.38 4.26 -7 -11 0 69.86 4.85 7 -11 0 74.19 4.56 7 -11 0 64.62 4.19 7 12 0 404.20 11.74 7 12 0 377.90 11.58 -7 12 0 403.80 11.52 -7 12 0 388.60 11.48 -7 -12 0 417.20 12.62 -7 -12 0 390.30 11.50 7 -12 0 402.80 11.83 7 -12 0 388.70 11.71 7 13 0 361.50 11.20 7 13 0 383.40 11.38 -7 13 0 398.80 11.82 -7 13 0 396.50 11.32 -7 -13 0 386.30 12.10 -7 -13 0 375.60 10.97 7 -13 0 378.70 11.22 7 -13 0 408.70 12.01 7 14 0 17.06 3.71 7 14 0 15.01 4.21 -7 14 0 20.75 3.32 -7 14 0 15.84 3.34 -7 -14 0 21.52 4.85 -7 -14 0 16.73 3.27 7 -14 0 14.89 3.66 7 -14 0 17.56 3.54 7 15 0 41.75 3.83 7 15 0 34.37 4.70 -7 15 0 51.88 3.94 -7 15 0 46.29 4.29 -7 -15 0 50.48 5.08 -7 -15 0 50.48 3.73 7 -15 0 45.73 4.99 7 -15 0 47.76 4.39 7 16 0 7.33 4.02 7 16 0 9.16 4.33 -7 16 0 8.59 3.59 -7 16 0 7.64 2.97 -7 -16 0 5.02 3.64 -7 -16 0 9.73 5.31 7 -16 0 14.20 4.47 7 -16 0 8.11 3.76 7 17 0 391.30 11.78 7 17 0 405.90 12.34 -7 17 0 387.60 11.30 -7 17 0 385.80 11.86 -7 -17 0 396.20 11.55 -7 -17 0 408.70 13.00 7 -17 0 377.40 11.82 7 -17 0 377.10 11.21 -8 0 0 1372.00 35.67 -8 0 0 1376.00 35.84 8 0 0 1272.00 33.21 8 0 0 1332.00 34.80 8 1 0 535.30 14.86 8 1 0 521.00 14.66 -8 1 0 509.10 14.12 -8 1 0 554.30 15.33 -8 -1 0 505.30 14.10 -8 -1 0 535.20 14.81 8 -1 0 513.60 14.32 8 -1 0 530.20 14.75 8 2 0 882.40 23.62 8 2 0 867.90 23.13 -8 2 0 877.50 23.21 -8 2 0 851.60 22.82 -8 -2 0 864.90 23.02 -8 -2 0 886.40 23.53 8 -2 0 870.10 23.13 8 -2 0 872.70 23.26 8 3 0 1087.00 28.77 8 3 0 1082.00 28.42 -8 3 0 1079.00 28.27 -8 3 0 1093.00 28.82 -8 -3 0 1091.00 28.70 -8 -3 0 1017.00 26.78 8 -3 0 995.60 26.26 8 -3 0 1092.00 28.66 8 4 0 688.50 18.64 8 4 0 684.80 18.81 -8 -4 0 709.30 19.21 -8 -4 0 651.50 17.70 8 -4 0 674.20 18.22 8 -4 0 687.40 18.67 -8 -5 0 137.00 5.47 -8 -5 0 137.30 5.31 8 -5 0 136.20 5.38 8 -5 0 140.40 5.15 8 6 0 18.18 3.26 8 6 0 30.09 3.28 -8 6 0 22.88 2.72 -8 6 0 20.31 3.11 -8 -6 0 20.71 3.34 -8 -6 0 24.52 2.96 8 -6 0 22.18 2.65 8 -6 0 21.23 3.15 8 7 0 3.83 3.37 8 7 0 2.70 2.69 -8 7 0 1.88 2.37 -8 7 0 1.30 2.99 -8 -7 0 1.03 2.96 -8 -7 0 2.09 2.99 8 -7 0 2.15 2.40 8 -7 0 1.36 2.91 8 8 0 77.26 3.85 8 8 0 71.71 4.40 -8 8 0 68.97 3.67 -8 8 0 81.93 4.47 -8 -8 0 74.59 4.00 -8 -8 0 76.14 4.56 8 -8 0 68.45 3.96 8 -8 0 68.29 4.21 8 9 0 252.40 8.49 8 9 0 258.50 8.25 -8 9 0 260.40 8.05 -8 9 0 251.50 8.35 -8 -9 0 249.20 8.45 -8 -9 0 262.80 8.43 8 -9 0 248.90 7.89 8 -9 0 251.20 8.33 8 10 0 0.38 3.53 8 10 0 -0.70 2.66 -8 10 0 4.93 2.91 -8 10 0 2.93 3.31 -8 -10 0 -1.05 2.90 -8 -10 0 4.86 3.29 8 -10 0 4.56 3.30 8 -10 0 1.53 3.01 8 11 0 1019.00 27.30 8 11 0 986.60 26.16 -8 11 0 1024.00 27.27 -8 11 0 1039.00 27.25 -8 -11 0 1050.00 27.92 -8 -11 0 1040.00 27.80 8 -11 0 1011.00 26.80 8 -11 0 1025.00 27.43 8 12 0 178.60 6.40 -8 12 0 173.90 6.23 -8 12 0 175.50 6.61 -8 -12 0 166.20 6.65 -8 -12 0 180.50 6.32 8 -12 0 170.70 6.35 8 -12 0 184.00 6.93 8 13 0 2.35 3.65 8 13 0 -2.97 3.54 -8 13 0 0.50 2.60 -8 13 0 -3.85 3.45 -8 -13 0 -5.30 3.08 -8 -13 0 0.95 4.42 8 -13 0 -0.42 3.26 8 -13 0 0.11 3.67 8 14 0 406.20 12.40 8 14 0 399.90 11.87 -8 14 0 412.20 11.74 -8 14 0 405.10 12.17 -8 -14 0 402.40 12.81 -8 -14 0 409.60 11.86 8 -14 0 397.70 11.72 8 -14 0 419.10 12.68 8 15 0 218.10 7.93 8 15 0 212.80 7.34 -8 15 0 214.90 7.83 -8 15 0 207.30 7.10 -8 -15 0 212.40 7.22 -8 -15 0 214.60 8.38 8 -15 0 214.60 7.59 8 -15 0 216.30 8.10 8 16 0 47.50 4.55 8 16 0 40.90 5.24 -8 16 0 49.40 4.03 -8 16 0 46.91 4.28 -8 -16 0 47.64 4.07 -8 -16 0 32.03 5.84 8 -16 0 38.13 4.26 8 -16 0 43.62 4.65 8 17 0 17.32 3.96 8 17 0 23.06 4.97 -8 17 0 16.28 4.65 -8 17 0 18.65 3.42 -8 -17 0 19.56 4.19 -8 -17 0 16.01 5.05 8 -17 0 15.45 4.57 8 -17 0 24.23 5.19 -9 0 0 2.34 2.56 -9 0 0 2.61 2.42 9 0 0 -0.09 2.54 9 0 0 3.67 2.66 9 1 0 634.60 17.66 9 1 0 662.20 18.06 -9 1 0 680.50 18.65 -9 1 0 692.40 18.75 -9 -1 0 693.00 18.96 -9 -1 0 697.80 18.92 9 -1 0 689.80 18.72 9 -1 0 683.20 18.68 9 2 0 483.60 13.68 9 2 0 466.50 13.46 -9 2 0 476.90 13.62 -9 2 0 482.90 13.50 -9 -2 0 479.40 13.57 -9 -2 0 472.10 13.28 9 -2 0 482.50 13.58 9 -2 0 458.20 13.14 9 3 0 872.00 23.27 9 3 0 827.30 22.43 -9 3 0 874.20 23.58 -9 3 0 855.40 22.81 -9 -3 0 861.90 23.19 -9 -3 0 832.90 22.32 9 -3 0 868.20 23.09 9 -3 0 863.20 23.20 9 4 0 86.56 4.85 9 4 0 79.51 3.98 -9 -4 0 93.06 4.28 -9 -4 0 93.03 4.52 9 -4 0 90.53 4.65 9 -4 0 96.75 4.27 -9 -5 0 335.20 10.05 -9 -5 0 337.70 10.20 9 -5 0 324.80 10.00 9 -5 0 330.60 9.75 -9 6 0 291.10 8.86 -9 6 0 298.90 9.49 -9 -6 0 292.50 9.19 -9 -6 0 319.90 9.84 9 -6 0 298.60 9.08 9 -6 0 289.60 9.09 9 7 0 2.26 2.50 9 7 0 3.61 3.58 -9 7 0 -1.47 2.97 -9 7 0 1.26 2.42 -9 -7 0 -0.18 2.71 -9 -7 0 2.31 3.18 9 -7 0 2.15 3.07 9 -7 0 5.11 2.73 9 8 0 321.70 9.78 9 8 0 328.30 10.27 -9 8 0 334.00 9.85 -9 8 0 345.00 10.50 -9 -8 0 336.40 10.29 -9 -8 0 331.60 10.43 9 -8 0 341.60 10.59 9 -8 0 335.80 10.08 9 9 0 513.50 14.80 9 9 0 499.10 14.07 -9 9 0 510.50 14.15 -9 9 0 501.70 14.34 -9 -9 0 523.30 14.87 -9 -9 0 508.10 14.78 9 -9 0 531.60 15.24 9 -9 0 490.40 13.95 9 10 0 263.70 8.41 9 10 0 256.80 8.74 -9 10 0 251.00 7.96 -9 10 0 250.90 8.39 -9 -10 0 248.30 8.64 -9 -10 0 262.80 8.72 9 -10 0 260.10 8.42 9 -10 0 264.90 8.91 9 11 0 12.21 3.77 9 11 0 13.28 4.00 -9 11 0 14.22 2.86 -9 11 0 22.41 3.79 -9 -11 0 15.36 4.39 -9 -11 0 14.21 3.48 9 -11 0 14.51 3.30 9 -11 0 16.49 3.72 9 12 0 108.60 4.99 9 12 0 98.31 5.39 -9 12 0 117.00 5.77 -9 12 0 110.70 4.92 -9 -12 0 110.40 4.99 -9 -12 0 100.80 5.71 9 -12 0 111.80 5.00 9 -12 0 113.70 5.65 9 13 0 18.31 3.44 9 13 0 16.51 3.71 -9 13 0 21.02 3.54 -9 13 0 27.43 4.06 -9 -13 0 24.69 3.25 -9 -13 0 12.24 5.13 9 -13 0 21.62 4.05 9 -13 0 22.98 4.41 9 14 0 31.57 4.86 9 14 0 25.05 3.71 -9 14 0 29.75 4.36 -9 14 0 32.58 3.76 -9 -14 0 25.64 5.45 -9 -14 0 29.00 3.70 9 -14 0 27.53 4.10 9 -14 0 25.17 4.64 9 15 0 107.10 5.18 9 15 0 117.00 6.26 -9 15 0 109.60 5.83 -9 15 0 117.50 5.23 -9 -15 0 104.80 6.38 -9 -15 0 121.80 5.31 9 -15 0 120.40 6.44 9 -15 0 126.00 5.96 9 16 0 121.00 6.65 9 16 0 124.10 6.21 -9 16 0 129.30 6.57 -9 16 0 123.00 5.56 -9 -16 0 120.70 5.25 -9 -16 0 111.50 7.27 9 -16 0 123.40 5.71 9 -16 0 120.60 6.64 -10 0 0 1510.00 39.21 -10 0 0 1484.00 38.81 10 0 0 1490.00 38.77 10 0 0 1531.00 40.01 10 1 0 8.43 2.70 10 1 0 8.28 3.39 -10 1 0 5.98 3.15 -10 1 0 11.70 2.98 -10 -1 0 5.48 3.19 -10 -1 0 9.18 2.70 10 -1 0 10.26 3.25 10 -1 0 6.29 3.06 10 2 0 119.40 5.36 10 2 0 126.80 5.31 -10 2 0 119.00 4.98 -10 2 0 120.10 5.28 -10 -2 0 125.30 5.31 -10 -2 0 115.90 5.05 10 -2 0 111.90 4.95 10 -2 0 112.00 5.36 10 3 0 1176.00 30.90 10 3 0 1110.00 29.65 -10 3 0 1140.00 30.27 -10 3 0 1179.00 30.89 -10 -3 0 1194.00 31.53 -10 -3 0 1151.00 30.30 10 -3 0 1175.00 30.87 10 -3 0 1114.00 29.53 10 4 0 34.02 3.55 10 4 0 38.44 4.08 -10 -4 0 35.43 3.29 -10 -4 0 37.60 3.99 10 -4 0 34.14 3.80 10 -4 0 37.06 3.31 -10 5 0 338.20 10.50 -10 -5 0 311.40 9.59 -10 -5 0 313.00 9.97 10 -5 0 298.80 9.06 10 -5 0 308.20 9.74 10 6 0 7.99 2.77 10 6 0 12.80 3.36 -10 6 0 6.93 2.89 -10 6 0 7.08 3.25 -10 -6 0 6.68 3.63 -10 -6 0 6.01 2.93 10 -6 0 7.17 3.34 10 -6 0 0.88 2.91 10 7 0 3.45 2.76 10 7 0 1.90 3.51 -10 7 0 -0.46 2.97 -10 7 0 8.51 3.42 -10 -7 0 2.46 3.05 -10 -7 0 2.01 3.11 10 -7 0 7.12 3.27 10 -7 0 6.56 3.46 10 8 0 205.20 7.16 10 8 0 215.30 7.81 -10 8 0 198.20 6.83 -10 8 0 190.60 7.07 -10 -8 0 189.90 7.35 -10 -8 0 207.00 7.50 10 -8 0 207.30 7.08 10 -8 0 192.50 7.28 10 9 0 73.15 4.36 10 9 0 74.06 4.96 -10 9 0 76.71 4.83 -10 9 0 73.67 4.10 -10 -9 0 73.17 4.27 -10 -9 0 71.06 4.95 10 -9 0 72.81 4.62 10 -9 0 79.70 4.59 10 10 0 18.12 3.85 10 10 0 15.12 3.47 -10 10 0 11.14 3.20 -10 10 0 18.66 3.35 -10 -10 0 9.74 4.40 -10 -10 0 16.46 3.12 10 -10 0 18.52 3.87 10 -10 0 18.97 3.73 10 11 0 223.90 7.68 10 11 0 245.40 8.73 -10 11 0 237.10 8.31 -10 11 0 232.80 7.50 -10 -11 0 240.60 9.05 -10 -11 0 225.50 7.63 10 -11 0 239.90 8.02 10 -11 0 220.50 7.89 10 12 0 -2.29 3.89 10 12 0 0.30 3.57 -10 12 0 -1.25 4.06 -10 12 0 -2.16 3.12 -10 -12 0 3.93 4.20 -10 -12 0 0.39 3.52 10 -12 0 2.41 4.04 10 -12 0 6.63 3.62 10 13 0 42.06 4.69 10 13 0 45.19 3.97 -10 13 0 46.72 4.06 -10 13 0 42.44 4.89 -10 -13 0 38.19 5.50 -10 -13 0 44.42 3.72 10 -13 0 33.48 4.73 10 -13 0 36.45 4.26 10 14 0 66.85 5.04 10 14 0 63.09 5.44 -10 14 0 70.46 5.17 -10 14 0 74.77 4.52 -10 -14 0 69.73 4.27 -10 -14 0 67.43 6.29 10 -14 0 71.57 5.53 10 -14 0 75.19 5.11 10 15 0 56.21 5.10 10 15 0 47.29 5.57 -10 15 0 49.11 4.37 -10 15 0 50.63 5.21 -10 -15 0 52.57 6.25 -10 -15 0 44.71 3.95 10 -15 0 51.04 5.43 10 -15 0 45.40 4.74 -11 0 0 -1.02 3.15 -11 0 0 1.19 3.29 11 0 0 -0.70 3.05 11 0 0 3.70 3.02 11 1 0 -3.42 2.73 11 1 0 3.36 3.61 -11 1 0 3.62 3.07 -11 1 0 4.09 3.37 -11 -1 0 -2.22 3.36 -11 -1 0 1.11 2.70 11 -1 0 1.63 3.49 11 -1 0 4.75 3.13 11 2 0 1.31 3.03 11 2 0 -5.30 3.74 -11 2 0 3.13 2.64 -11 2 0 5.63 3.35 -11 -2 0 7.05 3.34 -11 -2 0 6.34 3.38 11 -2 0 4.14 2.98 11 -2 0 -1.29 3.38 11 3 0 71.99 4.09 11 3 0 69.61 4.50 -11 3 0 74.33 4.43 -11 3 0 76.36 4.75 -11 -3 0 73.92 4.59 -11 -3 0 68.95 4.48 11 -3 0 67.83 4.69 11 -3 0 74.44 4.50 11 4 0 -2.88 3.62 11 4 0 -6.14 3.21 -11 -4 0 1.60 3.63 -11 -4 0 2.01 2.97 11 -4 0 3.03 2.88 11 -4 0 1.45 3.43 -11 5 0 427.10 12.32 -11 5 0 411.50 12.45 -11 -5 0 423.20 12.59 -11 -5 0 405.50 12.23 11 -5 0 417.70 12.20 11 -5 0 407.90 12.43 11 6 0 414.40 12.20 11 6 0 421.20 12.70 -11 6 0 391.20 11.42 -11 6 0 373.40 11.32 -11 -6 0 371.30 11.34 -11 -6 0 379.00 11.53 11 -6 0 384.90 11.67 11 -6 0 378.30 11.26 11 7 0 1531.00 39.84 11 7 0 1376.00 36.27 -11 7 0 1427.00 37.03 -11 7 0 1410.00 37.02 -11 -7 0 1523.00 39.77 -11 -7 0 1478.00 38.64 11 -7 0 1471.00 38.52 11 -7 0 1429.00 37.25 11 8 0 113.10 5.06 11 8 0 104.80 5.39 -11 8 0 105.80 5.32 -11 8 0 107.50 4.80 -11 -8 0 106.70 4.87 -11 -8 0 98.99 5.59 11 -8 0 106.30 5.16 11 -8 0 110.30 5.36 11 9 0 131.50 5.88 11 9 0 138.90 5.81 -11 9 0 124.90 5.54 -11 9 0 124.10 5.29 -11 -9 0 136.40 6.54 -11 -9 0 130.70 5.56 11 -9 0 138.40 5.78 11 -9 0 130.60 5.80 11 10 0 29.14 4.44 11 10 0 28.80 3.83 -11 10 0 20.12 3.58 -11 10 0 25.52 3.66 -11 -10 0 31.38 3.73 -11 -10 0 19.61 4.76 11 -10 0 21.65 3.28 11 -10 0 19.27 3.67 11 11 0 1.18 3.52 11 11 0 1.93 3.90 -11 11 0 -2.08 3.21 -11 11 0 0.86 3.35 -11 -11 0 3.91 4.60 -11 -11 0 5.01 3.69 11 -11 0 4.78 4.09 11 -11 0 2.60 3.80 11 12 0 225.80 7.66 11 12 0 205.20 8.03 -11 12 0 215.80 8.09 -11 12 0 214.10 7.36 -11 -12 0 228.50 8.76 -11 -12 0 220.90 7.46 11 -12 0 223.50 7.85 11 -12 0 198.00 7.83 11 13 0 550.30 15.48 11 13 0 587.20 16.92 -11 13 0 583.30 16.11 -11 13 0 549.60 15.76 -11 -13 0 574.30 15.86 -11 -13 0 560.60 16.84 11 -13 0 552.50 15.67 11 -13 0 566.80 16.27 11 14 0 83.51 5.22 -11 14 0 76.39 5.25 -11 14 0 94.81 4.71 -11 -14 0 80.02 6.70 -11 -14 0 78.28 4.91 11 -14 0 85.26 5.36 11 -14 0 81.62 4.73 -12 0 0 6.45 3.65 -12 0 0 2.99 3.41 12 0 0 2.63 3.89 12 0 0 8.20 3.62 12 1 0 229.40 7.80 12 1 0 223.40 8.33 -12 1 0 220.10 7.99 -12 1 0 233.00 7.97 -12 -1 0 233.70 8.02 -12 -1 0 220.60 7.99 12 -1 0 225.90 7.91 12 -1 0 219.90 8.13 12 2 0 544.20 15.51 12 2 0 535.50 15.58 -12 2 0 543.30 15.58 -12 2 0 515.30 14.64 -12 -2 0 553.90 15.82 -12 -2 0 547.30 15.57 12 -2 0 544.70 15.70 12 -2 0 558.70 15.78 12 3 0 62.62 4.88 12 3 0 57.17 4.38 -12 3 0 68.18 4.73 -12 3 0 73.50 4.33 -12 -3 0 69.57 4.88 -12 -3 0 61.88 4.69 12 -3 0 62.29 4.41 12 -3 0 62.80 4.23 12 4 0 86.01 5.34 12 4 0 89.33 4.75 -12 -4 0 83.73 5.03 -12 -4 0 88.48 5.29 12 -4 0 80.36 4.91 12 -4 0 90.44 4.83 -12 5 0 91.08 5.17 -12 5 0 81.28 4.50 -12 -5 0 91.18 5.29 -12 -5 0 90.53 5.10 12 -5 0 96.97 5.20 12 -5 0 98.46 5.03 12 6 0 286.90 9.38 12 6 0 298.70 9.92 -12 6 0 292.60 9.15 -12 6 0 275.10 9.25 -12 -6 0 280.70 9.56 -12 -6 0 287.00 9.28 12 -6 0 287.10 9.34 12 -6 0 307.50 9.85 12 7 0 38.16 4.08 12 7 0 43.43 4.51 -12 7 0 35.15 3.98 -12 7 0 45.04 4.32 -12 -7 0 44.87 3.99 -12 -7 0 43.40 4.77 12 -7 0 39.69 3.93 12 -7 0 44.36 4.01 12 8 0 361.00 11.37 12 8 0 365.20 11.08 -12 8 0 372.30 11.02 -12 8 0 354.90 11.01 -12 -8 0 379.90 11.16 -12 -8 0 374.10 11.95 12 -8 0 363.30 11.27 12 -8 0 359.00 10.76 12 9 0 294.30 9.19 12 9 0 295.30 10.13 -12 9 0 294.40 9.03 -12 9 0 298.90 9.91 -12 -9 0 307.10 10.29 -12 -9 0 327.10 10.06 12 -9 0 304.90 9.67 12 -9 0 296.40 9.66 12 10 0 489.10 14.65 12 10 0 489.70 13.94 -12 10 0 486.60 14.34 -12 10 0 477.30 13.53 -12 -10 0 484.30 14.68 -12 -10 0 504.30 14.33 12 -10 0 508.40 14.85 12 -10 0 486.50 13.98 12 11 0 1.21 3.98 12 11 0 -0.54 4.73 -12 11 0 -0.55 3.15 -12 11 0 0.87 4.29 -12 -11 0 -0.65 3.81 -12 -11 0 0.46 4.29 12 -11 0 -0.65 4.10 12 -11 0 -1.43 3.96 12 12 0 64.45 5.17 12 12 0 71.75 4.75 -12 12 0 65.91 4.36 -12 12 0 69.00 4.89 -12 -12 0 75.55 6.18 -12 -12 0 61.20 4.72 12 -12 0 66.63 4.88 12 -12 0 70.42 5.48 12 13 0 125.20 6.01 12 13 0 129.50 6.58 -12 13 0 130.20 5.69 -12 13 0 128.60 6.62 -12 -13 0 116.00 5.30 -12 -13 0 140.40 7.05 12 -13 0 121.50 6.44 12 -13 0 126.50 6.08 -13 0 0 2.29 3.59 -13 0 0 4.96 3.33 13 0 0 1.41 3.94 13 0 0 -1.74 3.76 13 1 0 120.00 5.93 13 1 0 106.70 5.83 -13 1 0 110.70 5.77 -13 1 0 112.50 5.19 -13 -1 0 96.56 5.49 -13 -1 0 109.90 5.41 13 -1 0 110.50 5.52 13 -1 0 119.00 5.79 13 2 0 72.04 4.73 13 2 0 72.87 4.93 -13 2 0 68.32 4.98 -13 2 0 70.34 4.56 -13 -2 0 78.66 4.26 -13 -2 0 72.79 4.79 13 -2 0 81.45 5.44 13 -2 0 80.37 4.72 13 3 0 589.50 16.59 13 3 0 576.70 16.54 -13 3 0 646.20 18.03 -13 -3 0 596.90 16.58 -13 -3 0 616.30 17.65 13 -3 0 604.80 17.24 13 -3 0 589.40 16.48 13 4 0 176.00 7.10 13 4 0 178.00 6.79 -13 -4 0 191.60 7.75 -13 -4 0 179.00 6.78 13 -4 0 166.30 6.88 13 -4 0 174.80 6.48 -13 5 0 887.90 24.01 -13 5 0 891.90 23.97 -13 -5 0 884.70 23.73 -13 -5 0 926.60 25.36 13 -5 0 933.30 25.28 13 -5 0 886.10 23.73 13 6 0 220.90 8.18 13 6 0 223.40 8.02 -13 6 0 218.70 7.80 -13 6 0 227.00 7.98 -13 -6 0 211.50 7.52 -13 -6 0 226.50 8.60 13 -6 0 211.20 7.61 13 -6 0 215.40 7.75 13 7 0 106.30 5.25 13 7 0 123.00 5.92 -13 7 0 120.40 5.49 -13 7 0 120.60 6.05 -13 -7 0 125.40 5.44 -13 -7 0 112.70 5.93 13 -7 0 128.50 5.83 13 -7 0 125.70 6.16 13 8 0 396.90 12.48 13 8 0 419.70 12.46 -13 8 0 415.90 12.05 -13 8 0 413.20 12.56 -13 -8 0 427.80 13.29 -13 -8 0 415.00 12.27 13 -8 0 433.50 12.88 13 -8 0 435.30 13.08 13 9 0 312.90 9.96 13 9 0 310.50 10.29 -13 9 0 305.40 9.95 -13 9 0 314.40 9.70 -13 -9 0 312.00 9.68 -13 -9 0 310.80 10.72 13 -9 0 318.90 10.37 13 -9 0 313.50 9.84 13 10 0 287.00 9.36 13 10 0 297.80 10.06 -13 10 0 276.00 8.83 -13 10 0 293.70 9.66 -13 -10 0 292.30 10.46 -13 -10 0 273.70 8.82 13 -10 0 288.50 9.32 13 -10 0 293.90 9.66 13 11 0 286.40 10.17 13 11 0 279.70 9.25 -13 11 0 274.50 9.47 -13 11 0 274.20 8.75 -13 -11 0 274.90 9.01 -13 -11 0 278.40 10.12 13 -11 0 279.00 9.24 13 -11 0 265.00 9.22 13 12 0 6.14 3.72 13 12 0 3.93 5.51 -13 12 0 4.21 3.86 -13 12 0 6.92 4.83 -13 -12 0 3.64 4.26 -13 -12 0 1.84 4.83 13 -12 0 6.70 4.45 13 -12 0 5.02 4.66 -14 0 0 67.83 5.27 -14 0 0 58.38 4.52 14 0 0 56.03 5.26 14 0 0 50.82 4.75 14 1 0 19.32 4.61 14 1 0 25.81 4.41 -14 1 0 28.35 3.98 -14 1 0 24.94 4.02 -14 -1 0 18.91 4.55 -14 -1 0 21.16 3.94 14 -1 0 21.50 3.63 14 -1 0 23.77 4.03 14 2 0 47.24 4.86 14 2 0 50.38 4.55 -14 2 0 48.66 4.38 -14 2 0 47.58 4.84 -14 -2 0 47.19 4.11 -14 -2 0 47.42 4.52 14 -2 0 48.69 4.60 14 -2 0 49.97 5.34 14 3 0 80.50 5.13 14 3 0 84.27 5.49 -14 3 0 91.13 5.87 -14 -3 0 91.10 5.96 -14 -3 0 97.51 5.49 14 -3 0 101.00 5.40 14 -3 0 84.07 5.38 14 4 0 186.80 7.64 14 4 0 176.50 7.49 -14 4 0 194.50 7.74 -14 -4 0 171.80 6.56 -14 -4 0 179.30 7.77 14 -4 0 168.00 6.79 14 -4 0 168.20 6.69 -14 5 0 182.30 6.95 -14 5 0 187.40 7.46 -14 -5 0 172.30 6.80 -14 -5 0 175.30 7.39 14 -5 0 191.80 7.52 14 -5 0 180.60 6.90 14 6 0 120.10 6.22 14 6 0 120.20 6.26 -14 6 0 100.60 5.61 -14 6 0 116.90 6.24 -14 -6 0 119.30 6.68 -14 -6 0 108.20 5.47 14 -6 0 120.80 5.84 14 -6 0 117.00 5.53 14 7 0 1.66 4.04 14 7 0 5.77 4.31 -14 7 0 -1.51 3.65 -14 7 0 2.14 4.31 -14 -7 0 1.51 4.12 -14 -7 0 3.54 4.86 14 -7 0 3.69 4.00 14 -7 0 -3.26 4.17 14 8 0 41.93 5.12 14 8 0 64.38 4.92 -14 8 0 52.56 4.48 -14 8 0 48.06 4.53 -14 -8 0 46.86 4.24 -14 -8 0 43.57 5.52 14 -8 0 49.73 4.83 14 -8 0 53.30 5.29 14 9 0 4.71 4.20 14 9 0 6.21 4.88 -14 9 0 8.04 3.43 -14 9 0 10.64 4.05 -14 -9 0 8.14 5.30 -14 -9 0 5.25 3.85 14 -9 0 4.24 4.02 14 -9 0 6.16 3.70 14 10 0 84.21 5.40 14 10 0 92.30 6.44 -14 10 0 91.21 5.63 -14 10 0 92.77 4.91 -14 -10 0 87.30 6.26 -14 -10 0 88.27 5.24 14 -10 0 91.93 5.68 14 -10 0 91.88 5.63 -15 0 0 1.10 3.94 -15 0 0 -6.25 4.02 15 0 0 2.02 4.35 15 0 0 3.30 4.07 15 1 0 231.00 8.27 15 1 0 238.70 8.87 -15 1 0 253.90 9.18 -15 1 0 230.00 8.23 -15 -1 0 232.60 8.62 -15 -1 0 244.30 8.53 15 -1 0 255.30 9.38 15 -1 0 239.60 8.58 15 2 0 13.85 4.36 15 2 0 19.21 4.88 -15 2 0 17.82 4.40 -15 2 0 17.57 4.88 -15 -2 0 14.88 3.88 -15 -2 0 14.97 4.20 15 -2 0 18.66 4.34 15 -2 0 16.08 4.43 15 3 0 33.93 4.49 15 3 0 34.05 5.10 -15 -3 0 29.88 4.44 -15 -3 0 40.41 4.87 15 -3 0 35.82 4.55 15 -3 0 40.69 4.84 15 4 0 230.00 8.75 15 4 0 217.90 8.17 -15 4 0 236.90 8.29 -15 4 0 249.70 8.94 -15 -4 0 211.20 8.22 -15 -4 0 218.10 8.12 15 -4 0 216.80 8.26 15 -4 0 210.70 7.98 -15 5 0 21.11 4.06 -15 5 0 19.56 4.62 -15 -5 0 14.83 3.99 -15 -5 0 19.58 5.27 15 -5 0 14.96 4.86 15 -5 0 12.90 3.92 15 6 0 -0.23 3.98 15 6 0 1.83 4.93 -15 6 0 -1.40 3.68 -15 6 0 -1.71 4.42 -15 -6 0 3.12 4.56 -15 -6 0 -3.54 4.29 15 -6 0 -0.91 4.04 15 -6 0 1.51 4.38 15 7 0 182.30 7.60 15 7 0 198.30 7.79 -15 7 0 198.90 7.41 -15 7 0 177.30 7.65 -15 -7 0 190.10 7.48 -15 -7 0 185.00 8.39 15 -7 0 201.90 7.75 15 -7 0 189.10 7.72 15 8 0 361.30 11.29 15 8 0 338.70 11.14 -15 8 0 347.70 10.63 -15 8 0 349.80 11.18 -15 -8 0 362.30 12.11 -15 -8 0 397.50 11.90 15 -8 0 362.20 11.65 15 -8 0 355.50 10.99 -16 0 0 5.41 4.92 -16 0 0 3.59 4.45 16 0 0 -1.27 4.87 16 0 0 7.92 5.28 16 1 0 272.10 10.23 16 1 0 282.30 9.88 -16 1 0 263.60 9.21 -16 1 0 268.90 9.77 -16 -1 0 286.90 10.31 -16 -1 0 262.10 8.88 16 -1 0 295.80 10.64 16 -1 0 273.50 9.53 16 2 0 46.81 5.15 16 2 0 51.43 5.50 -16 2 0 48.40 5.61 -16 2 0 41.09 5.01 -16 -2 0 41.05 5.59 -16 -2 0 46.27 5.17 16 -2 0 55.01 5.32 16 -2 0 41.17 5.08 16 3 0 9.11 4.95 16 3 0 7.61 4.46 -16 -3 0 7.38 4.62 -16 -3 0 5.55 4.42 16 -3 0 7.18 4.41 16 -3 0 6.42 4.72 16 4 0 138.50 7.23 16 4 0 147.30 7.23 -16 4 0 145.70 6.62 -16 4 0 143.90 6.71 -16 -4 0 139.30 6.60 -16 -4 0 135.10 7.29 16 -4 0 143.30 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3217.00 81.43 0 9 1 3193.00 80.98 0 9 -1 3142.00 79.88 0 9 -1 3169.00 80.40 0 -9 -1 3229.00 81.82 0 -9 -1 3149.00 79.98 0 10 1 -2.39 2.08 0 10 1 -0.62 2.46 0 10 -1 -0.57 2.05 0 10 -1 3.67 2.71 0 -10 -1 -0.11 2.17 0 -10 -1 1.25 2.60 0 11 1 471.90 13.08 0 11 1 474.40 12.91 0 11 -1 450.90 12.92 0 11 -1 456.50 12.70 0 -11 1 445.50 12.79 0 -11 1 464.10 13.06 0 -11 -1 449.80 12.68 0 -11 -1 471.30 13.16 0 12 1 -3.53 2.33 0 12 1 1.50 2.87 0 12 -1 1.12 2.74 0 12 -1 0.68 2.72 0 -12 1 0.65 3.21 0 -12 1 -0.21 2.67 0 -12 -1 -0.02 2.46 0 -12 -1 -1.48 2.59 0 13 1 571.30 15.73 0 13 1 555.80 15.11 0 13 -1 532.70 14.81 0 13 -1 537.60 15.33 0 -13 1 568.30 15.94 0 -13 1 548.70 15.47 0 -13 -1 509.60 14.43 0 -13 -1 547.50 15.21 0 14 1 -4.67 3.00 0 14 1 -1.21 2.30 0 14 -1 1.31 3.28 0 14 -1 1.84 3.45 0 -14 1 -3.50 3.41 0 -14 1 -3.06 3.28 0 -14 -1 -0.90 3.37 0 -14 -1 2.29 3.24 0 15 1 460.00 13.18 0 15 1 453.20 12.66 0 15 -1 461.20 13.46 0 15 -1 446.40 13.01 0 -15 1 464.30 13.84 0 -15 1 460.60 13.17 0 -15 -1 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442.00 12.81 -10 -6 -2 444.10 12.90 10 6 2 434.10 12.31 10 6 2 437.60 12.67 -10 6 -2 428.40 12.78 -10 6 -2 442.50 12.66 -10 -6 2 471.10 13.49 -10 -6 2 435.60 12.45 10 -6 -2 452.30 13.24 10 -6 -2 445.30 12.67 -10 7 2 171.40 5.88 -10 7 2 173.50 6.52 10 7 -2 177.80 7.11 10 7 -2 176.00 6.62 10 -7 2 180.00 6.27 10 -7 2 190.00 7.02 -10 -7 -2 175.00 6.69 -10 -7 -2 180.50 6.69 10 7 2 167.60 6.62 10 7 2 171.40 6.12 -10 7 -2 178.70 7.00 -10 7 -2 170.10 6.27 -10 -7 2 170.70 6.25 -10 -7 2 189.60 6.75 10 -7 -2 180.90 6.50 10 -7 -2 171.40 6.54 -10 8 2 524.00 14.44 -10 8 2 524.30 14.83 10 8 -2 534.10 15.17 10 8 -2 538.10 15.53 10 -8 2 551.70 15.58 10 -8 2 548.60 15.01 -10 -8 -2 534.80 15.18 -10 -8 -2 527.80 14.87 10 8 2 540.70 15.31 10 8 2 542.00 15.04 -10 8 -2 487.60 14.20 -10 8 -2 535.90 15.03 -10 -8 2 547.50 15.33 -10 -8 2 528.70 14.87 10 -8 -2 527.70 15.11 10 -8 -2 545.80 15.13 -10 9 2 649.70 17.91 -10 9 2 649.10 17.57 10 9 -2 642.90 17.90 10 9 -2 676.20 18.84 10 -9 2 654.70 18.11 10 -9 2 678.30 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323.00 10.11 -11 10 2 63.56 4.24 -11 10 2 58.01 3.71 11 10 -2 52.54 4.97 11 10 -2 58.28 4.67 11 -10 2 65.39 4.42 11 -10 2 60.55 4.32 -11 -10 -2 59.30 4.37 -11 -10 -2 68.65 5.42 11 10 2 58.38 4.24 11 10 2 47.17 4.83 -11 10 -2 58.61 4.01 -11 10 -2 56.68 4.63 -11 -10 2 57.19 4.69 -11 -10 2 58.91 4.19 11 -10 -2 54.31 4.78 11 -10 -2 57.63 4.36 -11 11 2 15.00 3.61 -11 11 2 24.61 3.80 11 11 -2 14.14 4.47 11 11 -2 13.34 4.04 11 -11 2 17.72 3.80 11 -11 2 18.56 4.38 -11 -11 -2 15.70 3.28 -11 -11 -2 18.17 5.01 11 11 2 17.29 4.34 11 11 2 20.83 3.86 -11 11 -2 10.29 3.35 -11 11 -2 20.88 4.40 -11 -11 2 17.81 3.67 -11 -11 2 10.45 4.04 11 -11 -2 14.99 3.98 11 -11 -2 18.68 3.92 -11 12 2 82.57 4.30 -11 12 2 98.28 5.54 11 12 -2 89.59 5.49 11 12 -2 83.13 5.34 11 -12 2 92.39 5.02 11 -12 2 85.79 5.41 -11 -12 -2 76.00 5.97 -11 -12 -2 84.17 4.84 11 12 2 82.75 5.59 11 12 2 78.44 4.85 -11 12 -2 80.02 5.01 -11 12 -2 89.02 5.58 -11 -12 2 82.57 5.48 -11 -12 2 76.91 4.66 11 -12 -2 84.91 5.50 11 -12 -2 88.12 5.08 -11 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328.90 9.60 -5 -8 4 345.40 10.17 5 -8 -4 326.00 9.63 5 -8 -4 329.00 9.38 -5 9 4 1951.00 49.99 -5 9 4 1904.00 48.53 5 9 -4 1913.00 49.49 5 9 -4 1942.00 49.93 5 -9 4 1943.00 49.69 5 -9 4 2015.00 51.77 -5 -9 -4 1936.00 49.63 -5 -9 -4 1892.00 48.62 5 9 4 1920.00 49.17 5 9 4 1900.00 48.60 -5 9 -4 1921.00 49.63 -5 9 -4 1904.00 48.79 -5 -9 4 1911.00 49.01 -5 -9 4 1981.00 50.88 5 -9 -4 1932.00 49.67 5 -9 -4 1907.00 48.79 -5 10 4 371.40 10.36 -5 10 4 417.00 11.88 5 10 -4 385.10 11.75 5 10 -4 381.70 11.42 5 -10 4 379.70 11.19 5 -10 4 380.90 10.95 -5 -10 -4 379.30 11.01 -5 -10 -4 399.50 11.60 5 10 4 379.10 10.90 5 10 4 391.40 11.13 -5 10 -4 368.80 10.78 -5 10 -4 380.60 11.51 -5 -10 4 372.50 11.00 -5 -10 4 373.90 10.85 5 -10 -4 379.30 10.90 5 -10 -4 369.10 10.89 -5 11 4 485.40 13.57 -5 11 4 448.30 12.27 5 11 -4 480.30 14.12 5 11 -4 474.70 13.70 5 -11 4 501.50 14.22 5 -11 4 462.60 12.91 -5 -11 -4 469.70 13.21 -5 -11 -4 466.50 13.37 5 11 4 448.00 12.76 5 11 4 470.20 13.07 -5 11 -4 462.30 13.13 -5 11 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37.96 4.77 -5 -14 4 46.59 3.97 5 -14 -4 45.26 4.59 5 -14 -4 51.75 4.47 -5 15 4 17.05 4.19 -5 15 4 20.82 3.66 5 15 -4 19.20 5.10 5 15 -4 17.59 3.65 5 -15 4 14.12 4.56 5 -15 4 19.22 4.78 -5 -15 -4 18.09 5.44 -5 -15 -4 21.48 4.21 5 15 4 17.75 3.86 5 15 4 18.47 4.29 -5 15 -4 12.65 3.94 -5 15 -4 11.80 4.26 -5 -15 4 17.56 3.64 -5 -15 4 11.68 4.75 5 -15 -4 16.35 4.64 5 -15 -4 23.93 4.22 6 0 4 270.60 8.02 6 0 4 274.30 7.75 -6 0 -4 266.30 7.82 -6 0 -4 276.80 8.18 -6 0 4 285.60 8.25 -6 0 4 278.40 7.87 6 0 -4 276.30 8.13 6 0 -4 279.80 8.16 -6 1 4 78.99 3.47 -6 1 4 75.67 3.11 6 1 -4 78.82 3.91 6 1 -4 73.59 3.50 6 -1 4 78.08 3.70 6 -1 4 83.67 3.48 -6 -1 -4 86.50 3.83 -6 -1 -4 81.37 3.58 6 1 4 79.52 3.14 6 1 4 86.45 3.70 -6 1 -4 89.11 3.89 -6 1 -4 83.60 3.68 -6 -1 4 79.61 3.45 -6 -1 4 78.79 3.37 6 -1 -4 75.50 3.40 6 -1 -4 83.42 4.00 -6 2 4 248.00 7.43 -6 2 4 249.90 7.17 6 2 -4 239.70 7.46 6 2 -4 264.60 7.86 6 -2 4 246.60 7.48 6 -2 4 237.30 6.95 -6 -2 -4 262.30 7.84 -6 -2 -4 263.60 7.76 6 2 4 261.30 7.79 6 2 4 251.20 7.25 -6 2 -4 256.80 7.56 -6 2 -4 259.30 8.00 -6 -2 4 242.40 7.18 -6 -2 4 260.20 7.71 6 -2 -4 258.60 7.79 6 -2 -4 255.50 7.38 -6 3 4 188.00 5.68 -6 3 4 188.00 5.88 6 3 -4 197.90 6.35 6 3 -4 193.60 6.54 6 -3 4 186.00 6.20 6 -3 4 194.10 5.98 -6 -3 -4 188.50 5.99 -6 -3 -4 188.20 6.01 6 3 4 173.70 5.77 6 3 4 179.20 5.54 -6 3 -4 184.80 6.36 -6 3 -4 179.20 5.91 -6 -3 4 189.20 6.09 -6 -3 4 179.10 5.75 6 -3 -4 186.40 5.82 6 -3 -4 183.20 5.96 -6 4 4 112.20 4.27 -6 4 4 93.86 3.60 6 4 -4 102.50 4.63 6 4 -4 97.89 4.09 6 -4 4 106.50 4.48 6 -4 4 101.00 3.93 -6 -4 -4 95.08 4.05 -6 -4 -4 99.22 4.17 6 4 4 96.20 4.07 6 4 4 106.80 3.96 -6 4 -4 106.40 4.21 -6 -4 4 103.40 4.30 -6 -4 4 109.40 4.22 6 -4 -4 109.10 4.03 6 -4 -4 94.02 4.08 -6 5 4 102.60 3.67 -6 5 4 102.40 4.10 6 5 -4 101.10 4.41 6 5 -4 105.20 4.80 6 -5 4 98.62 4.27 6 -5 4 94.36 3.87 -6 -5 -4 98.09 4.03 -6 -5 -4 114.10 4.35 6 5 4 102.90 4.36 6 5 4 99.24 3.94 -6 5 -4 99.20 4.53 -6 5 -4 105.60 4.29 -6 -5 4 95.42 4.16 -6 -5 4 101.00 4.35 6 -5 -4 100.60 4.26 6 -5 -4 104.90 4.03 -6 6 4 93.82 3.68 -6 6 4 88.63 3.98 6 6 -4 99.34 4.51 6 -6 4 96.19 4.32 6 -6 4 100.90 4.15 -6 -6 -4 100.60 4.17 -6 -6 -4 91.21 4.00 6 6 4 87.87 3.72 6 6 4 92.76 4.04 -6 6 -4 93.39 4.57 -6 6 -4 92.94 4.15 -6 -6 4 100.40 4.24 -6 -6 4 95.79 4.61 6 -6 -4 95.33 4.14 6 -6 -4 98.69 3.84 -6 7 4 212.80 6.37 -6 7 4 211.60 6.81 6 7 -4 212.60 7.17 6 7 -4 214.40 7.39 6 -7 4 218.30 7.24 6 -7 4 204.10 6.55 -6 -7 -4 201.90 6.59 -6 -7 -4 217.90 7.02 6 7 4 232.30 7.51 6 7 4 211.90 6.61 -6 7 -4 211.50 7.27 -6 7 -4 201.90 6.65 -6 -7 4 212.70 6.74 -6 -7 4 211.30 6.96 6 -7 -4 217.10 7.12 6 -7 -4 217.20 6.78 -6 8 4 47.22 2.84 -6 8 4 47.48 3.23 6 8 -4 52.85 3.84 6 8 -4 36.28 3.70 6 -8 4 48.61 3.81 6 -8 4 46.94 3.14 -6 -8 -4 48.58 3.52 -6 -8 -4 41.09 3.60 6 8 4 45.75 3.51 6 8 4 46.23 3.30 -6 8 -4 46.68 4.09 -6 8 -4 47.71 3.15 -6 -8 4 46.89 3.80 -6 -8 4 48.78 3.57 6 -8 -4 46.68 3.61 6 -8 -4 44.35 3.33 -6 9 4 82.60 4.01 -6 9 4 77.77 3.69 6 9 -4 89.47 5.17 6 9 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5.20 -6 -15 -4 13.92 3.75 6 15 4 13.31 4.61 6 15 4 10.69 4.48 -6 15 -4 10.59 4.05 -6 15 -4 12.74 4.28 -6 -15 4 12.28 4.77 -6 -15 4 15.59 3.82 6 -15 -4 11.82 5.02 6 -15 -4 15.21 4.31 7 0 4 0.68 1.97 7 0 4 0.20 2.58 -7 0 -4 1.48 2.65 -7 0 -4 0.51 2.55 -7 0 4 -0.03 2.22 -7 0 4 -1.27 2.47 7 0 -4 1.48 2.48 7 0 -4 -3.02 2.45 -7 1 4 105.30 4.26 -7 1 4 104.00 3.98 7 1 -4 111.80 4.45 7 1 -4 109.00 4.71 7 -1 4 106.90 4.48 7 -1 4 105.80 3.97 -7 -1 -4 95.73 4.18 -7 -1 -4 99.99 4.32 7 1 4 100.70 4.24 7 1 4 109.50 4.04 -7 1 -4 103.10 4.54 -7 1 -4 105.20 4.23 -7 -1 4 106.70 4.28 -7 -1 4 107.90 4.23 7 -1 -4 95.12 4.00 7 -1 -4 97.76 4.22 -7 2 4 552.30 14.76 -7 2 4 526.60 14.30 7 2 -4 534.20 14.65 7 2 -4 523.80 14.52 7 -2 4 548.90 14.72 7 -2 4 540.50 14.77 -7 -2 -4 575.30 15.49 -7 -2 -4 552.90 15.06 7 2 4 552.60 14.79 7 2 4 542.90 14.80 -7 2 -4 573.20 15.75 -7 2 -4 555.20 15.06 -7 -2 4 542.30 14.66 -7 -2 4 560.20 15.16 7 -2 -4 574.40 15.41 7 -2 -4 565.70 15.57 -7 3 4 245.60 7.20 -7 3 4 257.50 7.69 7 3 -4 248.10 7.91 7 3 -4 245.70 7.64 7 -3 4 251.20 7.45 7 -3 4 250.80 7.77 -7 -3 -4 236.60 7.23 -7 -3 -4 242.20 7.63 7 3 4 248.80 7.60 7 3 4 246.00 7.38 -7 3 -4 239.90 7.75 -7 3 -4 254.80 7.78 -7 -3 4 225.60 7.05 -7 -3 4 234.10 7.22 7 -3 -4 245.10 7.67 7 -3 -4 243.60 7.34 -7 4 4 72.63 3.68 -7 4 4 75.50 3.30 7 4 -4 73.91 4.10 7 4 -4 79.69 4.13 7 -4 4 80.06 3.63 7 -4 4 79.26 3.92 -7 -4 -4 75.45 3.78 -7 -4 -4 77.66 3.76 7 4 4 78.46 3.63 7 4 4 79.68 3.89 -7 4 -4 76.72 3.82 -7 4 -4 72.22 4.08 -7 -4 4 75.22 3.73 -7 -4 4 74.22 3.72 7 -4 -4 77.60 3.67 7 -4 -4 75.58 4.00 -7 5 4 294.60 8.74 -7 5 4 301.10 8.65 7 5 -4 291.10 9.23 7 5 -4 289.40 8.71 7 -5 4 294.40 8.57 7 -5 4 299.10 9.07 -7 -5 -4 314.90 9.22 -7 -5 -4 302.10 9.00 7 5 4 300.00 8.68 7 5 4 294.90 9.01 -7 5 -4 286.20 9.07 -7 5 -4 308.50 9.06 -7 -5 4 291.20 8.73 -7 -5 4 299.60 9.00 7 -5 -4 289.80 8.44 7 -5 -4 291.50 8.94 -7 6 4 812.60 21.57 -7 6 4 836.70 21.83 7 6 -4 856.80 22.75 7 6 -4 852.70 23.01 7 -6 4 857.30 22.85 7 -6 4 818.40 21.54 -7 -6 -4 802.60 21.30 -7 -6 -4 872.40 22.96 7 6 4 874.60 23.20 7 6 4 869.20 22.79 -7 6 -4 865.10 22.78 -7 6 -4 837.00 22.62 -7 -6 4 863.90 22.85 -7 -6 4 834.20 22.19 7 -6 -4 838.00 22.34 7 -6 -4 836.50 21.99 -7 7 4 206.40 6.43 -7 7 4 212.50 7.00 7 7 -4 212.80 7.54 7 7 -4 204.80 6.98 7 -7 4 211.50 7.12 7 -7 4 200.60 6.61 -7 -7 -4 206.00 6.86 -7 -7 -4 211.30 7.01 7 7 4 205.60 6.90 7 7 4 202.00 6.57 -7 7 -4 211.00 6.84 -7 7 -4 200.40 7.24 -7 -7 4 204.30 6.83 -7 -7 4 210.80 7.16 7 -7 -4 215.20 7.21 7 -7 -4 207.60 6.56 -7 8 4 49.04 3.14 -7 8 4 44.27 3.40 7 8 -4 55.86 4.22 7 8 -4 52.85 4.59 7 -8 4 41.03 3.50 7 -8 4 46.72 3.95 -7 -8 -4 44.97 3.53 -7 -8 -4 52.99 3.77 7 8 4 43.94 3.68 7 8 4 51.66 3.67 -7 8 -4 47.93 3.73 -7 8 -4 48.69 4.38 -7 -8 4 46.02 3.61 -7 -8 4 40.43 3.92 7 -8 -4 50.18 4.00 7 -8 -4 46.48 3.38 -7 9 4 512.90 13.94 -7 9 4 510.10 14.24 7 9 -4 517.80 14.73 7 9 -4 500.60 14.44 7 -9 4 521.40 14.39 7 -9 4 535.60 15.02 -7 -9 -4 526.60 14.72 -7 -9 -4 518.50 14.53 7 9 4 499.50 13.75 7 9 4 499.20 14.12 -7 9 -4 539.00 15.35 -7 9 -4 509.30 14.17 -7 -9 4 533.30 14.82 -7 -9 4 507.60 14.39 7 -9 -4 515.00 14.19 7 -9 -4 531.50 14.99 -7 10 4 97.97 4.78 -7 10 4 104.70 4.31 7 10 -4 91.86 4.99 7 10 -4 106.60 5.37 7 -10 4 98.02 4.53 7 -10 4 104.70 5.05 -7 -10 -4 102.50 5.08 -7 -10 -4 100.70 4.77 7 10 4 102.70 4.86 7 10 4 99.32 4.98 -7 10 -4 101.50 5.17 -7 10 -4 100.70 4.58 -7 -10 4 95.54 4.55 -7 -10 4 103.70 4.92 7 -10 -4 103.30 4.70 7 -10 -4 110.60 5.38 -7 11 4 205.00 6.82 -7 11 4 197.40 6.93 7 11 -4 212.10 7.90 7 11 -4 199.10 7.35 7 -11 4 194.40 6.84 7 -11 4 212.80 7.67 -7 -11 -4 204.90 7.48 -7 -11 -4 205.60 7.40 7 11 4 187.70 6.85 7 11 4 190.90 6.61 -7 11 -4 195.80 7.08 -7 11 -4 199.70 7.24 -7 -11 4 194.90 6.92 -7 -11 4 191.70 7.13 7 -11 -4 204.10 7.58 7 -11 -4 185.00 6.64 -7 12 4 582.80 16.45 -7 12 4 563.40 15.28 7 12 -4 583.60 16.82 7 12 -4 570.60 15.99 7 -12 4 546.00 15.16 7 -12 4 579.30 16.18 -7 -12 -4 562.90 15.78 -7 -12 -4 577.40 16.44 7 12 4 587.20 16.39 7 12 4 578.60 16.09 -7 12 -4 582.50 16.39 -7 12 -4 592.70 16.41 -7 -12 4 578.30 16.26 -7 -12 4 586.60 16.28 7 -12 -4 590.90 16.46 7 -12 -4 585.60 16.40 -7 13 4 327.80 9.66 -7 13 4 334.90 10.63 7 13 -4 336.30 10.83 7 13 -4 344.50 10.71 7 -13 4 328.90 10.10 7 -13 4 335.40 10.61 -7 -13 -4 338.70 10.30 -7 -13 -4 340.00 10.81 7 13 4 348.00 10.63 7 13 4 334.80 10.77 -7 13 -4 305.20 9.73 -7 13 -4 326.20 10.40 -7 -13 4 336.00 10.57 -7 -13 4 335.30 10.30 7 -13 -4 329.50 10.17 7 -13 -4 349.30 10.72 -7 14 4 78.95 4.28 -7 14 4 76.74 5.21 7 14 -4 97.00 6.39 7 14 -4 81.60 5.39 7 -14 4 85.97 4.74 7 -14 4 81.37 5.05 -7 -14 -4 91.93 4.86 -7 -14 -4 88.28 6.21 7 14 4 78.94 4.83 7 14 4 76.25 5.29 -7 14 -4 87.48 4.77 -7 14 -4 84.52 4.97 -7 -14 4 73.59 4.88 -7 -14 4 85.46 4.77 7 -14 -4 79.33 5.18 7 -14 -4 77.10 5.39 8 0 4 27.15 3.34 8 0 4 29.51 2.70 -8 0 -4 26.17 2.97 -8 0 -4 27.82 3.36 -8 0 4 31.10 2.70 -8 0 4 28.80 3.29 8 0 -4 28.78 3.23 8 0 -4 26.44 3.16 -8 1 4 153.00 5.26 -8 1 4 158.20 5.60 8 1 -4 154.20 5.52 8 1 -4 157.00 5.95 8 -1 4 149.80 5.13 8 -1 4 154.50 5.77 -8 -1 -4 159.30 5.70 -8 -1 -4 166.00 5.91 8 1 4 148.20 5.66 8 1 4 153.60 5.26 -8 1 -4 148.40 5.37 -8 1 -4 155.50 6.03 -8 -1 4 146.40 5.39 -8 -1 4 162.70 5.49 8 -1 -4 153.20 5.38 8 -1 -4 149.80 5.87 -8 2 4 901.10 23.79 -8 2 4 948.70 24.68 8 2 -4 922.30 24.60 8 2 -4 923.40 24.43 8 -2 4 926.10 24.52 8 -2 4 937.10 24.43 -8 -2 -4 923.40 24.21 -8 -2 -4 934.60 24.81 8 2 4 875.70 23.25 8 2 4 915.60 23.94 -8 2 -4 943.00 24.74 -8 2 -4 925.90 24.62 -8 -2 4 936.90 24.49 -8 -2 4 963.40 25.33 8 -2 -4 920.60 24.45 8 -2 -4 932.30 24.54 -8 3 4 659.70 17.79 -8 3 4 612.60 16.35 8 3 -4 650.10 17.62 8 3 -4 641.80 17.70 8 -3 4 613.30 16.85 8 -3 4 657.30 17.49 -8 -3 -4 620.70 16.92 -8 -3 -4 674.00 18.11 8 3 4 667.40 17.81 8 3 4 623.80 17.05 -8 3 -4 625.90 17.24 -8 3 -4 609.30 16.42 -8 -3 4 657.10 17.61 -8 -3 4 623.40 16.88 8 -3 -4 647.00 17.32 8 -3 -4 649.10 17.76 -8 4 4 443.90 12.48 -8 4 4 463.00 12.76 8 4 -4 454.70 13.15 8 4 -4 446.50 12.55 8 -4 4 452.00 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5.15 -1 8 -7 44.96 4.20 -1 8 -7 38.99 4.78 -1 -8 7 45.06 5.53 -1 -8 7 49.73 4.49 -2 -4 7 41.54 2.73 -2 -4 7 36.07 2.82 2 5 -7 57.69 3.60 2 5 -7 58.09 3.60 2 -5 7 62.13 3.89 2 -5 7 62.72 4.11 -2 5 -7 64.74 3.83 -2 5 -7 56.47 3.81 -2 -5 7 56.18 3.80 -2 -5 7 56.93 3.78 2 6 -7 49.67 3.81 2 6 -7 59.37 3.78 2 -6 7 63.72 4.58 2 -6 7 65.22 4.22 -2 6 -7 49.81 3.70 -2 6 -7 58.74 4.18 -2 -6 7 57.53 4.03 -2 -6 7 61.90 4.51 2 7 -7 142.40 5.63 2 7 -7 151.80 6.54 2 -7 7 142.70 6.27 2 -7 7 150.00 6.21 -2 7 -7 148.90 6.08 -2 7 -7 151.20 5.93 -2 -7 7 140.60 6.40 -2 -7 7 144.30 5.94 2 8 -7 135.00 6.50 2 8 -7 128.60 5.85 2 -8 7 136.80 6.92 2 -8 7 139.30 6.40 -2 8 -7 133.90 5.86 -2 8 -7 141.10 6.30 -2 -8 7 126.40 6.24 -2 -8 7 142.30 6.84 3 4 -7 50.89 3.05 3 -4 7 54.59 3.45 3 -4 7 43.94 3.66 -3 4 -7 48.36 3.14 -3 4 -7 44.06 3.15 -3 -4 7 45.52 3.08 -3 -4 7 47.62 3.25 3 5 -7 33.98 3.45 3 5 -7 29.37 3.29 3 -5 7 38.80 4.12 3 -5 7 37.04 3.75 -3 5 -7 36.39 3.70 -3 5 -7 37.44 3.37 -3 -5 7 39.03 3.43 -3 -5 7 31.01 3.54 3 6 -7 63.86 4.33 3 6 -7 64.32 4.24 3 -6 7 66.69 4.51 3 -6 7 69.27 4.93 -3 6 -7 66.27 4.11 -3 6 -7 60.71 4.22 -3 -6 7 63.10 4.14 -3 -6 7 63.65 4.51 3 7 -7 115.80 5.12 3 7 -7 98.85 5.45 3 -7 7 113.00 5.95 3 -7 7 105.80 5.40 -3 7 -7 116.30 5.50 -3 7 -7 109.20 5.43 -3 -7 7 116.10 5.59 -3 -7 7 106.30 6.10 4 -3 7 421.50 11.71 4 -3 7 396.90 11.20 -4 3 -7 396.40 10.94 -4 3 -7 408.60 11.25 -4 -3 7 401.20 11.18 -4 -3 7 396.90 10.96 4 4 -7 370.30 10.49 4 4 -7 366.10 10.42 4 -4 7 383.80 11.08 4 -4 7 393.90 11.20 -4 4 -7 389.70 11.08 -4 4 -7 375.80 10.58 -4 -4 7 379.30 10.82 -4 -4 7 374.50 10.53 4 5 -7 78.58 4.39 4 5 -7 85.10 4.46 4 -5 7 89.62 4.82 4 -5 7 76.64 4.62 -4 5 -7 73.92 4.29 -4 5 -7 79.54 4.24 -4 -5 7 69.21 4.42 -4 -5 7 83.32 4.40 4 6 -7 19.55 4.04 4 6 -7 17.54 3.73 4 -6 7 21.86 4.06 -4 6 -7 23.58 3.77 -4 6 -7 11.37 4.23 -4 -6 7 15.91 3.67 -4 -6 7 17.63 4.69 5 -2 7 40.85 3.40 5 -2 7 50.19 3.34 -5 2 -7 42.82 2.77 -5 2 -7 46.55 2.95 -5 -2 7 41.38 2.65 -5 -2 7 46.26 2.97 5 3 -7 7.44 3.14 5 3 -7 5.11 2.83 5 -3 7 11.12 3.38 5 -3 7 11.97 3.47 -5 3 -7 7.32 2.93 -5 3 -7 6.88 3.03 -5 -3 7 7.56 2.73 -5 -3 7 11.86 3.12 5 4 -7 75.65 4.28 5 4 -7 80.91 4.27 5 -4 7 80.57 4.57 5 -4 7 78.67 4.67 -5 4 -7 92.10 4.39 -5 4 -7 83.77 4.44 -5 -4 7 75.72 4.00 -5 -4 7 77.73 4.50 5 5 -7 152.70 6.02 5 5 -7 139.90 5.58 5 -5 7 135.90 5.79 5 -5 7 156.00 6.30 -5 5 -7 149.20 5.69 -5 5 -7 152.60 6.04 -5 -5 7 147.80 5.64 -5 -5 7 141.90 5.93 6 0 7 224.80 6.86 6 0 7 234.30 7.14 6 -1 7 338.90 9.90 6 -1 7 324.90 9.42 -6 1 -7 353.60 9.93 -6 1 -7 353.80 10.04 6 2 -7 45.20 3.53 6 2 -7 57.07 3.90 6 -2 7 52.75 4.40 6 -2 7 48.74 3.83 -6 2 -7 63.12 4.04 -6 2 -7 51.76 3.58 -6 -2 7 58.86 3.89 6 3 -7 12.80 3.67 6 3 -7 12.65 3.68 6 -3 7 16.35 3.86 6 -3 7 5.98 3.93 -6 3 -7 13.08 3.48 -6 3 -7 11.27 3.38 -6 -3 7 12.56 3.15 -6 -3 7 12.83 3.65 6 4 -7 83.69 4.61 6 4 -7 74.39 4.76 6 -4 7 80.90 5.27 6 -4 7 85.03 5.02 -6 4 -7 79.00 4.47 -6 4 -7 83.78 4.81 -6 -4 7 83.22 4.57 -6 -4 7 79.67 4.84 7 0 7 -0.20 3.54 7 0 7 0.31 3.71 -7 0 -7 -1.10 3.32 -7 0 -7 -2.55 3.42 -7 0 7 2.87 3.43 -7 0 7 -3.10 2.90 7 0 -7 1.78 3.31 7 0 -7 -3.33 3.11 7 1 -7 32.84 3.98 7 1 -7 29.09 3.84 7 -1 7 29.77 4.52 7 -1 7 34.39 4.09 -7 -1 -7 32.31 3.31 -7 -1 -7 30.70 3.30 7 1 7 34.73 3.70 7 1 7 28.21 3.99 -7 1 -7 31.80 3.63 -7 1 -7 42.81 4.39 -7 -1 7 32.69 4.20 -7 -1 7 31.84 3.51 0 0 0 0.00 0.00 ; _shelx_hkl_checksum 65175 _shelx_res_file ; TITL pna2(1) in Pna2(1) CELL 0.71073 14.5870 17.2500 6.8040 90.000 90.000 90.000 ZERR 4.00 0.0029 0.0034 0.0014 0.000 0.000 0.000 LATT -1 SYMM -X, -Y, 0.5+Z SYMM 0.5+X, 0.5-Y, Z SYMM 0.5-X, 0.5+Y, 0.5+Z SFAC C Cl S N O H UNIT 72 4 4 4 4 80 OMIT 1 1 0 OMIT 0 2 0 OMIT 2 1 0 OMIT -3 50 L.S. 15 ACTA BOND $H FMAP 2 PLAN 20 EQIV $5 1+X, Y,Z HTAB c13 cL1_$5 HTAB c18 S1_$4 EQIV $4 0.5+X, 1.5-Y, Z HTAB C15 cL1_$4 EQIV $3 1+X, Y, -1+Z HTAB C18 cL1_$3 EQIV $2 1-X, 1-Y, -0.5+Z HTAB N1 cL1_$2 EQIV $1 1-X, Y,Z HTAB N1 cL1_$5 cONF SIZE 0.04 0.02 0.01 TEMP 100 WGHT 0.044200 0.482700 FVAR 0.77190 MOLE 2 S1 3 0.681132 0.714383 0.790511 11.00000 0.01571 0.02368 = 0.02635 0.00146 -0.00129 0.00308 O1 5 0.719133 0.545771 0.667491 11.00000 0.01844 0.01671 = 0.01392 0.00377 -0.00324 -0.00666 N1 4 0.994717 0.607276 0.486701 11.00000 0.01938 0.01411 = 0.02487 -0.00165 -0.00217 -0.00185 AFIX 23 H2N 6 0.998492 0.599020 0.627487 11.00000 -1.20000 H1N 6 0.986966 0.557092 0.424563 11.00000 -1.20000 AFIX 0 C1 1 0.567055 0.453961 0.612349 11.00000 0.01574 0.00966 = 0.01977 0.00112 -0.00064 0.00331 AFIX 43 H1 6 0.585787 0.486412 0.510856 11.00000 -1.20000 AFIX 0 C2 1 0.491369 0.407621 0.587987 11.00000 0.01821 0.01543 = 0.02234 0.00095 -0.00527 0.00066 AFIX 43 H2 6 0.459797 0.408171 0.469247 11.00000 -1.20000 AFIX 0 C3 1 0.461302 0.359308 0.741622 11.00000 0.01487 0.01258 = 0.03299 -0.00036 0.00019 -0.00113 AFIX 43 H3 6 0.409589 0.328504 0.724525 11.00000 -1.20000 AFIX 0 C4 1 0.507785 0.357501 0.915700 11.00000 0.01897 0.01173 = 0.02548 0.00338 0.00671 0.00119 AFIX 43 H4 6 0.486781 0.325596 1.016259 11.00000 -1.20000 AFIX 0 C5 1 0.587373 0.403141 0.946827 11.00000 0.01716 0.01072 = 0.01823 -0.00184 0.00505 0.00399 C6 1 0.636447 0.401494 1.125836 11.00000 0.02967 0.01308 = 0.01680 0.00285 0.00514 -0.00296 AFIX 43 H6 6 0.618104 0.368158 1.225803 11.00000 -1.20000 AFIX 0 C7 1 0.710431 0.448427 1.152819 11.00000 0.02930 0.01872 = 0.01530 -0.00019 -0.00177 -0.00053 AFIX 43 H7 6 0.741654 0.447282 1.271955 11.00000 -1.20000 AFIX 0 C8 1 0.740616 0.499163 1.001388 11.00000 0.01834 0.01434 = 0.01750 0.00025 -0.00236 -0.00334 AFIX 43 H8 6 0.790825 0.531352 1.022263 11.00000 -1.20000 AFIX 0 C9 1 0.695791 0.500558 0.825312 11.00000 0.01676 0.01171 = 0.01654 -0.00098 0.00368 0.00208 C10 1 0.616983 0.452627 0.791906 11.00000 0.01523 0.00815 = 0.01537 -0.00173 0.00075 0.00446 C11 1 0.800071 0.593229 0.681642 11.00000 0.01352 0.01284 = 0.01450 0.00123 -0.00175 -0.00232 AFIX 13 H11 6 0.849947 0.562753 0.739453 11.00000 -1.20000 AFIX 0 C12 1 0.783136 0.664110 0.806358 11.00000 0.01424 0.01448 = 0.01366 0.00352 -0.00086 -0.00025 C13 1 0.841991 0.699742 0.934517 11.00000 0.01807 0.01823 = 0.01559 0.00281 -0.00180 0.00293 AFIX 43 H13 6 0.900648 0.681617 0.962035 11.00000 -1.20000 AFIX 0 C14 1 0.803602 0.767658 1.021230 11.00000 0.03243 0.01553 = 0.01724 0.00024 0.00190 -0.00156 AFIX 43 H14 6 0.834412 0.798522 1.111764 11.00000 -1.20000 AFIX 0 C15 1 0.717462 0.782289 0.957411 11.00000 0.03070 0.01528 = 0.02372 0.00315 0.00818 0.00356 AFIX 43 H15 6 0.682214 0.824110 0.999011 11.00000 -1.20000 AFIX 0 C16 1 0.823553 0.612269 0.467759 11.00000 0.01674 0.01784 = 0.01485 0.00038 -0.00231 -0.00282 AFIX 23 H161 6 0.827110 0.564283 0.393830 11.00000 -1.20000 H162 6 0.774242 0.642970 0.412176 11.00000 -1.20000 AFIX 0 C17 1 0.913281 0.656279 0.442879 11.00000 0.01887 0.01391 = 0.01578 0.00071 0.00010 -0.00054 AFIX 23 H171 6 0.917578 0.675184 0.308931 11.00000 -1.20000 H172 6 0.913306 0.700840 0.529833 11.00000 -1.20000 AFIX 0 C18 1 1.081320 0.642418 0.417422 11.00000 0.01720 0.02863 = 0.02834 -0.00445 0.00181 0.00024 AFIX 137 H183 6 1.089776 0.691848 0.479667 11.00000 -1.50000 H181 6 1.078760 0.649257 0.277505 11.00000 -1.50000 H182 6 1.131662 0.608971 0.450106 11.00000 -1.50000 AFIX 0 MOLE 1 CL1 2 0.034936 0.570615 0.925254 11.00000 0.02345 0.01413 = 0.03112 0.00261 -0.01039 -0.00132 HKLF 4 REM pna2(1) in Pna2(1) REM R1 = 0.0252 for 2546 Fo > 4sig(Fo) and 0.0255 for all 2573 data REM 200 parameters refined using 1 restraints END WGHT 0.0414 0.5405 REM Highest difference peak 0.133, deepest hole -0.309, 1-sigma level 0.041 Q1 1 0.8161 0.7112 0.5932 11.00000 0.05 0.13 Q2 1 0.7087 0.4711 1.3369 11.00000 0.05 0.12 Q3 1 0.8389 0.5438 0.9474 11.00000 0.05 0.12 Q4 1 0.9555 0.7022 1.1061 11.00000 0.05 0.12 Q5 1 0.8640 0.5293 0.3971 11.00000 0.05 0.12 Q6 1 1.0654 0.6816 0.3380 11.00000 0.05 0.12 Q7 1 0.6075 0.3012 0.9683 11.00000 0.05 0.12 Q8 1 0.7794 0.4031 1.2733 11.00000 0.05 0.12 Q9 1 1.1354 0.6316 0.5065 11.00000 0.05 0.12 Q10 1 0.7693 0.7859 0.9348 11.00000 0.05 0.11 Q11 1 0.5609 0.2814 0.8059 11.00000 0.05 0.11 Q12 1 0.7468 0.7512 1.0701 11.00000 0.05 0.11 Q13 1 0.8820 0.5266 0.8251 11.00000 0.05 0.11 Q14 1 0.9436 0.5110 0.4629 11.00000 0.05 0.11 Q15 1 0.7617 0.7868 0.6560 11.00000 0.05 0.11 Q16 1 0.9220 0.5839 0.9107 11.00000 0.05 0.11 Q17 1 0.6249 0.4954 0.4170 11.00000 0.05 0.11 Q18 1 1.1809 0.7428 0.4204 11.00000 0.05 0.11 Q19 1 1.0523 0.7291 0.3958 11.00000 0.05 0.11 Q20 1 0.6389 0.4724 0.4537 11.00000 0.05 0.11 ; _shelx_res_checksum 85653 _shelxl_version_number 2.013 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, -y, z+1/2' 'x+1/2, -y+1/2, 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 S S1 0.68113(4) 0.71438(4) 0.79051(11) 0.02191(19) Uani d 1 . . O O1 0.71913(12) 0.54577(10) 0.6675(3) 0.0164(4) Uani d 1 . . N N1 0.99472(15) 0.60728(13) 0.4867(3) 0.0195(5) Uani d 1 . . H H2N 0.9985 0.5990 0.6275 0.023 Uiso calc 1 . . H H1N 0.9870 0.5571 0.4246 0.023 Uiso calc 1 . . C C1 0.56705(17) 0.45396(14) 0.6123(4) 0.0151(5) Uani d 1 . . H H1 0.5858 0.4864 0.5109 0.018 Uiso calc 1 . . C C2 0.49137(19) 0.40762(15) 0.5880(4) 0.0187(6) Uani d 1 . . H H2 0.4598 0.4082 0.4692 0.022 Uiso calc 1 . . C C3 0.46130(18) 0.35931(15) 0.7416(4) 0.0201(6) Uani d 1 . . H H3 0.4096 0.3285 0.7245 0.024 Uiso calc 1 . . C C4 0.50779(17) 0.35750(14) 0.9157(5) 0.0187(6) Uani d 1 . . H H4 0.4868 0.3256 1.0163 0.022 Uiso calc 1 . . C C5 0.58737(16) 0.40314(13) 0.9468(4) 0.0154(5) Uani d 1 . . C C6 0.63645(19) 0.40149(15) 1.1258(4) 0.0199(6) Uani d 1 . . H H6 0.6181 0.3682 1.2258 0.024 Uiso calc 1 . . C C7 0.7104(2) 0.44843(16) 1.1528(4) 0.0211(6) Uani d 1 . . H H7 0.7417 0.4473 1.2720 0.025 Uiso calc 1 . . C C8 0.74062(18) 0.49916(15) 1.0014(4) 0.0167(5) Uani d 1 . . H H8 0.7908 0.5314 1.0223 0.020 Uiso calc 1 . . C C9 0.69579(17) 0.50056(14) 0.8253(4) 0.0150(5) Uani d 1 . . C C10 0.61698(16) 0.45263(13) 0.7919(4) 0.0129(5) Uani d 1 . . C C11 0.80007(17) 0.59323(14) 0.6816(4) 0.0136(5) Uani d 1 . . H H11 0.8499 0.5628 0.7395 0.016 Uiso calc 1 . . C C12 0.78314(16) 0.66411(13) 0.8064(4) 0.0141(5) Uani d 1 . . C C13 0.84199(18) 0.69974(14) 0.9345(4) 0.0173(5) Uani d 1 . . H H13 0.9006 0.6816 0.9620 0.021 Uiso calc 1 . . C C14 0.8036(2) 0.76766(16) 1.0212(4) 0.0217(6) Uani d 1 . . H H14 0.8344 0.7985 1.1118 0.026 Uiso calc 1 . . C C15 0.7175(2) 0.78229(15) 0.9574(5) 0.0232(6) Uani d 1 . . H H15 0.6822 0.8241 0.9990 0.028 Uiso calc 1 . . C C16 0.82355(17) 0.61227(14) 0.4678(4) 0.0165(6) Uani d 1 . . H H161 0.8271 0.5643 0.3938 0.020 Uiso calc 1 . . H H162 0.7742 0.6430 0.4122 0.020 Uiso calc 1 . . C C17 0.91328(16) 0.65628(13) 0.4429(4) 0.0162(5) Uani d 1 . . H H171 0.9176 0.6752 0.3089 0.019 Uiso calc 1 . . H H172 0.9133 0.7008 0.5298 0.019 Uiso calc 1 . . C C18 1.08132(18) 0.64242(16) 0.4174(5) 0.0247(6) Uani d 1 . . H H183 1.0898 0.6918 0.4797 0.037 Uiso calc 1 . . H H181 1.0788 0.6493 0.2775 0.037 Uiso calc 1 . . H H182 1.1317 0.6090 0.4501 0.037 Uiso calc 1 . . Cl Cl1 1.03494(4) 0.57061(3) 0.92525(11) 0.02290(19) Uani d 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 S1 0.0157(3) 0.0237(3) 0.0264(4) 0.0031(3) -0.0013(3) 0.0015(3) O1 0.0184(9) 0.0167(9) 0.0139(10) -0.0067(7) -0.0032(7) 0.0038(7) N1 0.0194(11) 0.0141(11) 0.0249(14) -0.0019(8) -0.0022(9) -0.0016(9) C1 0.0157(12) 0.0097(12) 0.0198(15) 0.0033(10) -0.0006(11) 0.0011(10) C2 0.0182(14) 0.0154(13) 0.0223(15) 0.0007(11) -0.0053(11) 0.0010(11) C3 0.0149(13) 0.0126(13) 0.0330(18) -0.0011(10) 0.0002(11) -0.0004(11) C4 0.0190(12) 0.0117(12) 0.0255(15) 0.0012(9) 0.0067(12) 0.0034(12) C5 0.0172(12) 0.0107(10) 0.0182(14) 0.0040(9) 0.0051(11) -0.0018(11) C6 0.0297(15) 0.0131(13) 0.0168(15) -0.0030(11) 0.0051(11) 0.0029(10) C7 0.0293(15) 0.0187(14) 0.0153(16) -0.0005(12) -0.0018(12) -0.0002(11) C8 0.0183(12) 0.0143(12) 0.0175(13) -0.0033(10) -0.0024(11) 0.0003(10) C9 0.0168(12) 0.0117(11) 0.0165(14) 0.0021(10) 0.0037(11) -0.0010(11) C10 0.0152(12) 0.0082(10) 0.0154(13) 0.0045(9) 0.0007(11) -0.0017(10) C11 0.0135(12) 0.0128(12) 0.0145(13) -0.0023(10) -0.0017(10) 0.0012(11) C12 0.0142(11) 0.0145(11) 0.0137(14) -0.0003(10) -0.0009(11) 0.0035(11) C13 0.0181(12) 0.0182(12) 0.0156(13) 0.0029(10) -0.0018(11) 0.0028(11) C14 0.0324(15) 0.0155(13) 0.0172(14) -0.0016(12) 0.0019(12) 0.0002(11) C15 0.0307(15) 0.0153(12) 0.0237(16) 0.0036(10) 0.0082(13) 0.0032(12) C16 0.0167(13) 0.0178(12) 0.0149(15) -0.0028(9) -0.0023(10) 0.0004(11) C17 0.0189(12) 0.0139(11) 0.0158(14) -0.0005(9) 0.0001(11) 0.0007(12) C18 0.0172(13) 0.0286(14) 0.0283(16) 0.0002(10) 0.0018(13) -0.0045(14) Cl1 0.0234(3) 0.0141(3) 0.0311(4) -0.0013(2) -0.0104(3) 0.0026(3) 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' Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' S S 0.1246 0.1234 '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' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle _geom_angle_publ_flag C15 S1 C12 . . 92.03(13) ? C9 O1 C11 . . 118.4(2) ? C18 N1 C17 . . 112.7(2) ? C18 N1 H2N . . 109.1 ? C17 N1 H2N . . 109.1 ? C18 N1 H1N . . 109.1 ? C17 N1 H1N . . 109.1 ? H2N N1 H1N . . 107.8 ? C2 C1 C10 . . 120.4(2) ? C2 C1 H1 . . 119.8 ? C10 C1 H1 . . 119.8 ? C1 C2 C3 . . 120.4(3) ? C1 C2 H2 . . 119.8 ? C3 C2 H2 . . 119.8 ? C4 C3 C2 . . 120.2(2) ? C4 C3 H3 . . 119.9 ? C2 C3 H3 . . 119.9 ? C3 C4 C5 . . 121.6(3) ? C3 C4 H4 . . 119.2 ? C5 C4 H4 . . 119.2 ? C6 C5 C4 . . 122.1(2) ? C6 C5 C10 . . 119.8(2) ? C4 C5 C10 . . 118.1(2) ? C7 C6 C5 . . 120.4(2) ? C7 C6 H6 . . 119.8 ? C5 C6 H6 . . 119.8 ? C6 C7 C8 . . 120.9(3) ? C6 C7 H7 . . 119.5 ? C8 C7 H7 . . 119.5 ? C9 C8 C7 . . 119.9(2) ? C9 C8 H8 . . 120.0 ? C7 C8 H8 . . 120.0 ? C8 C9 O1 . . 125.4(2) ? C8 C9 C10 . . 120.9(2) ? O1 C9 C10 . . 113.8(2) ? C5 C10 C1 . . 119.4(2) ? C5 C10 C9 . . 118.1(2) ? C1 C10 C9 . . 122.5(2) ? O1 C11 C12 . . 111.4(2) ? O1 C11 C16 . . 104.0(2) ? C12 C11 C16 . . 113.4(2) ? O1 C11 H11 . . 109.3 ? C12 C11 H11 . . 109.3 ? C16 C11 H11 . . 109.3 ? C13 C12 C11 . . 128.3(2) ? C13 C12 S1 . . 110.78(19) ? C11 C12 S1 . . 120.89(18) ? C12 C13 C14 . . 112.7(2) ? C12 C13 H13 . . 123.6 ? C14 C13 H13 . . 123.6 ? C15 C14 C13 . . 112.6(3) ? C15 C14 H14 . . 123.7 ? C13 C14 H14 . . 123.7 ? C14 C15 S1 . . 111.8(2) ? C14 C15 H15 . . 124.1 ? S1 C15 H15 . . 124.1 ? C17 C16 C11 . . 113.9(2) ? C17 C16 H161 . . 108.8 ? C11 C16 H161 . . 108.8 ? C17 C16 H162 . . 108.8 ? C11 C16 H162 . . 108.8 ? H161 C16 H162 . . 107.7 ? N1 C17 C16 . . 112.38(19) ? N1 C17 H171 . . 109.1 ? C16 C17 H171 . . 109.1 ? N1 C17 H172 . . 109.1 ? C16 C17 H172 . . 109.1 ? H171 C17 H172 . . 107.9 ? N1 C18 H183 . . 109.5 ? N1 C18 H181 . . 109.5 ? H183 C18 H181 . . 109.5 ? N1 C18 H182 . . 109.5 ? H183 C18 H182 . . 109.5 ? H181 C18 H182 . . 109.5 ? 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 S1 C15 . 1.715(3) ? S1 C12 . 1.726(2) ? O1 C9 . 1.370(3) ? O1 C11 . 1.440(3) ? N1 C18 . 1.478(4) ? N1 C17 . 1.488(3) ? N1 H2N . 0.9700 ? N1 H1N . 0.9700 ? C1 C2 . 1.373(4) ? C1 C10 . 1.423(4) ? C1 H1 . 0.9300 ? C2 C3 . 1.407(4) ? C2 H2 . 0.9300 ? C3 C4 . 1.365(4) ? C3 H3 . 0.9300 ? C4 C5 . 1.419(4) ? C4 H4 . 0.9300 ? C5 C6 . 1.413(4) ? C5 C10 . 1.423(4) ? C6 C7 . 1.362(4) ? C6 H6 . 0.9300 ? C7 C8 . 1.422(4) ? C7 H7 . 0.9300 ? C8 C9 . 1.365(4) ? C8 H8 . 0.9300 ? C9 C10 . 1.434(3) ? C11 C12 . 1.509(4) ? C11 C16 . 1.531(4) ? C11 H11 . 0.9800 ? C12 C13 . 1.369(4) ? C13 C14 . 1.426(4) ? C13 H13 . 0.9300 ? C14 C15 . 1.353(4) ? C14 H14 . 0.9300 ? C15 H15 . 0.9300 ? C16 C17 . 1.523(3) ? C16 H161 . 0.9700 ? C16 H162 . 0.9700 ? C17 H171 . 0.9700 ? C17 H172 . 0.9700 ? C18 H183 . 0.9600 ? C18 H181 . 0.9600 ? C18 H182 . 0.9600 ? 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 N1 H1N Cl1 2_764 0.97 2.23 3.127(2) 154 y N1 H2N Cl1 1_555 0.97 2.15 3.106(2) 168 y C13 H13 Cl1 1_555 0.93 2.75 3.590(3) 151 y C15 H15 Cl1 3_465 0.93 2.86 3.685(3) 149 yes C18 H181 Cl1 1_554 0.96 2.83 3.634(3) 142 y C18 H183 S1 3_565 0.96 2.98 3.829(3) 148 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 C1 C2 C3 . . . . 1.2(4) ? C1 C2 C3 C4 . . . . -0.7(4) ? C2 C3 C4 C5 . . . . -0.5(4) ? C3 C4 C5 C6 . . . . -179.6(2) ? C3 C4 C5 C10 . . . . 1.2(3) ? C4 C5 C6 C7 . . . . -177.4(2) ? C10 C5 C6 C7 . . . . 1.7(4) ? C5 C6 C7 C8 . . . . -0.8(4) ? C6 C7 C8 C9 . . . . -0.7(4) ? C7 C8 C9 O1 . . . . -178.9(2) ? C7 C8 C9 C10 . . . . 1.4(4) ? C11 O1 C9 C8 . . . . 3.4(3) ? C11 O1 C9 C10 . . . . -176.9(2) ? C6 C5 C10 C1 . . . . -179.9(2) ? C4 C5 C10 C1 . . . . -0.8(3) ? C6 C5 C10 C9 . . . . -1.0(3) ? C4 C5 C10 C9 . . . . 178.1(2) ? C2 C1 C10 C5 . . . . -0.4(3) ? C2 C1 C10 C9 . . . . -179.3(2) ? C8 C9 C10 C5 . . . . -0.5(3) ? O1 C9 C10 C5 . . . . 179.7(2) ? C8 C9 C10 C1 . . . . 178.3(2) ? O1 C9 C10 C1 . . . . -1.4(3) ? C9 O1 C11 C12 . . . . -76.4(3) ? C9 O1 C11 C16 . . . . 161.1(2) ? O1 C11 C12 C13 . . . . 143.3(3) ? C16 C11 C12 C13 . . . . -99.8(3) ? O1 C11 C12 S1 . . . . -40.0(3) ? C16 C11 C12 S1 . . . . 76.9(3) ? C15 S1 C12 C13 . . . . -0.6(2) ? C15 S1 C12 C11 . . . . -177.8(2) ? C11 C12 C13 C14 . . . . 177.5(2) ? S1 C12 C13 C14 . . . . 0.5(3) ? C12 C13 C14 C15 . . . . -0.2(4) ? C13 C14 C15 S1 . . . . -0.2(3) ? C12 S1 C15 C14 . . . . 0.4(2) ? O1 C11 C16 C17 . . . . -174.42(19) ? C12 C11 C16 C17 . . . . 64.5(3) ? C18 N1 C17 C16 . . . . 166.0(2) ? C11 C16 C17 N1 . . . . 70.1(3) ? _cod_database_fobs_code 2022750