#------------------------------------------------------------------------------
#$Date: 2024-03-20 05:00:16 +0200 (Wed, 20 Mar 2024) $
#$Revision: 290544 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/02/30/2023063.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_2023063
loop_
_publ_author_name
'Li, Victor'
'Yap, Glenn P. A.'
'Ni, Chaoying'
_publ_section_title
;
Crystal structure of
(S)-5-(3-acetyl-5-chloro-2-ethoxy-6-fluorophenyl)-2-oxazolidinone
;
_journal_coeditor_code JY2039
_journal_issue 4
_journal_name_full
'Acta Crystallographica Section E Crystallographic Communications'
_journal_paper_doi 10.1107/S2056989024001920
_journal_volume 80
_journal_year 2024
_chemical_absolute_configuration ad
_chemical_formula_iupac 'C13 H13 Cl F N O4'
_chemical_formula_moiety 'C13 H13 Cl F N O4'
_chemical_formula_sum 'C13 H13 Cl F N O4'
_chemical_formula_weight 301.69
_chemical_name_systematic
(S)-5-(3-acetyl-5-chloro-2-ethoxy-6-fluorophenyl)-2-oxazolidinone
_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
_atom_sites_solution_primary dual
_audit_creation_method
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_cell_angle_alpha 90
_cell_angle_beta 101.446(3)
_cell_angle_gamma 90
_cell_formula_units_Z 2
_cell_length_a 7.8729(12)
_cell_length_b 5.5655(8)
_cell_length_c 15.492(2)
_cell_measurement_reflns_used 9877
_cell_measurement_temperature 100.00
_cell_measurement_theta_max 72.031
_cell_measurement_theta_min 2.910
_cell_volume 665.31(16)
_computing_cell_refinement
;
SAINT V8.40B (Bruker, 2016)
;
_computing_data_collection
;
APEX4 (Bruker, 2021)
;
_computing_data_reduction
;
SAINT V8.40B (Bruker, 2016)
;
_computing_molecular_graphics
;
Olex2 1.5 (Dolomanov et al., 2009)
;
_computing_publication_material
;
Olex2 1.5 (Dolomanov et al., 2009)
;
_computing_structure_refinement
;
SHELXL2019/3 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT2018/2 (Sheldrick, 2015a)
;
_diffrn_ambient_temperature 100.00
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type 'Bruker Venture Photon III'
_diffrn_measurement_method 'area detector profiles from \f and \w scans'
_diffrn_radiation_type CuK\a
_diffrn_radiation_wavelength 1.54178
_diffrn_reflns_av_R_equivalents 0.0607
_diffrn_reflns_av_unetI/netI 0.0444
_diffrn_reflns_limit_h_max 9
_diffrn_reflns_limit_h_min -9
_diffrn_reflns_limit_k_max 6
_diffrn_reflns_limit_k_min -6
_diffrn_reflns_limit_l_max 19
_diffrn_reflns_limit_l_min -19
_diffrn_reflns_number 12247
_diffrn_reflns_theta_full 67.679
_diffrn_reflns_theta_max 72.857
_diffrn_reflns_theta_min 2.910
_diffrn_source_current 1.2
_diffrn_source_power 0.06
_diffrn_source_voltage 50.0
_exptl_absorpt_coefficient_mu 2.797
_exptl_absorpt_correction_T_max 0.7536
_exptl_absorpt_correction_T_min 0.5226
_exptl_absorpt_correction_type multi-scan
_exptl_absorpt_process_details
;
(SADABS; Krause et al., 2015)
;
_exptl_crystal_colour colourless
_exptl_crystal_density_diffrn 1.506
_exptl_crystal_description needle
_exptl_crystal_F_000 312
_exptl_crystal_size_max 0.413
_exptl_crystal_size_mid 0.098
_exptl_crystal_size_min 0.081
_refine_diff_density_max 0.437
_refine_diff_density_min -0.278
_refine_ls_abs_structure_details
;
Flack x determined using 1052 quotients
[(I^+^)-(I^-^)]/[(I^+^)+(I^-^)]
(Parsons et al., 2013)
;
_refine_ls_abs_structure_Flack 0.009(11)
_refine_ls_extinction_method none
_refine_ls_goodness_of_fit_ref 1.083
_refine_ls_hydrogen_treatment mixed
_refine_ls_matrix_type full
_refine_ls_number_parameters 186
_refine_ls_number_reflns 2540
_refine_ls_number_restraints 1
_refine_ls_restrained_S_all 1.083
_refine_ls_R_factor_all 0.0511
_refine_ls_R_factor_gt 0.0498
_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^)+(0.0799P)^2^+0.4134P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme calc
_refine_ls_wR_factor_gt 0.1346
_refine_ls_wR_factor_ref 0.1356
_reflns_number_gt 2483
_reflns_number_total 2540
_reflns_threshold_expression 'I > 2\s(I)'
_cod_data_source_file jy2039.cif
_cod_data_source_block I
_cod_original_cell_volume 665.31(17)
_cod_database_code 2023063
_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 0.391
_shelx_estimated_absorpt_t_max 0.805
_shelx_hkl_file
;
1 0 0 1718.13 134.79
1 0 0 1808.42 135.39
2 0 0 115.89 8.50
2 0 0 112.79 9.10
-2 0 0 107.39 8.40
-2 0 0 105.79 8.70
-2 0 0 107.79 9.10
-2 0 0 109.19 8.90
2 0 0 109.99 10.10
2 0 0 111.89 8.80
3 0 0 2038.20 158.58
-3 0 0 1909.71 158.08
-3 0 0 2112.79 158.78
-3 0 0 2074.19 158.18
3 0 0 2174.18 160.58
3 0 0 2092.09 158.18
4 0 0 1287.07 103.39
4 0 0 1387.16 106.69
-4 0 0 1480.85 103.59
-4 0 0 1299.47 103.29
4 0 0 1328.47 104.09
-4 0 0 1283.57 103.99
-5 0 0 22.60 3.50
5 0 0 23.40 3.10
5 0 0 28.80 2.30
-5 0 0 28.00 2.80
-6 0 0 190.38 21.90
6 0 0 198.58 18.60
6 0 0 226.18 16.60
6 0 0 210.68 18.80
-6 0 0 232.58 16.40
6 0 0 207.68 22.30
6 0 0 208.98 17.80
-6 0 0 228.28 18.10
-6 0 0 210.98 18.40
-7 0 0 29.30 7.30
-7 0 0 24.50 3.30
-7 0 0 25.50 2.10
7 0 0 23.20 3.90
7 0 0 27.70 4.60
7 0 0 31.00 4.70
7 0 0 28.20 2.40
-8 0 0 136.89 11.80
8 0 0 150.18 12.10
-8 0 0 145.89 17.30
8 0 0 178.18 14.40
8 0 0 150.88 14.40
-9 0 0 9.50 6.90
0 -1 0 -0.10 0.40
0 -1 0 0.20 0.30
0 1 0 0.50 0.50
1 -1 0 3033.30 199.98
-1 -1 0 2824.42 199.88
1 -1 0 2298.27 198.98
-1 -1 0 2266.37 198.98
1 1 0 2402.56 189.58
1 1 0 2167.98 189.08
-1 1 0 2545.75 189.08
-1 1 0 2788.42 189.48
2 -1 0 1157.78 106.19
-2 -1 0 1388.66 106.79
2 -1 0 1362.36 106.69
2 -1 0 1474.85 106.59
2 -1 0 1418.66 106.99
2 -1 0 1664.33 108.59
-2 -1 0 1283.57 106.59
2 1 0 1220.48 99.09
2 1 0 1084.99 98.99
-2 1 0 1421.16 99.59
-2 1 0 1375.66 99.79
2 1 0 1299.47 100.69
2 1 0 1383.26 99.49
-3 -1 0 35.20 3.40
3 -1 0 27.60 3.00
3 -1 0 38.20 2.70
3 -1 0 34.70 3.30
3 -1 0 29.70 4.80
-3 -1 0 32.80 3.40
3 -1 0 32.50 3.60
3 1 0 52.19 4.30
3 1 0 55.39 4.60
3 1 0 44.80 6.20
3 1 0 56.89 5.10
3 1 0 52.69 5.10
-3 1 0 53.29 5.40
-3 1 0 47.60 5.00
-3 1 0 65.89 4.20
-4 -1 0 496.95 38.20
4 -1 0 441.86 40.80
4 -1 0 430.86 38.50
-4 -1 0 516.85 38.40
-4 -1 0 517.65 37.20
-4 -1 0 468.35 38.10
4 -1 0 508.45 37.30
-4 -1 0 493.65 38.10
4 -1 0 502.55 38.70
-4 1 0 536.05 41.20
-4 1 0 456.05 40.60
4 1 0 472.95 40.90
-4 1 0 512.85 40.50
4 1 0 539.65 40.90
4 1 0 568.84 46.30
4 1 0 526.05 39.60
4 1 0 521.35 40.20
5 -1 0 87.99 11.80
-5 -1 0 93.79 11.70
5 -1 0 92.89 8.80
-5 -1 0 95.19 9.10
-5 -1 0 110.59 8.80
-5 -1 0 111.69 7.70
5 -1 0 92.49 9.50
5 -1 0 100.29 9.60
5 -1 0 100.99 7.80
-5 -1 0 99.19 8.70
-5 1 0 86.79 8.60
-5 1 0 88.69 6.60
5 1 0 76.19 10.70
5 1 0 84.99 6.80
5 1 0 79.89 8.30
-5 1 0 91.39 8.20
5 1 0 85.49 8.50
-5 1 0 85.19 11.60
5 1 0 91.19 7.80
6 -1 0 211.68 17.90
6 -1 0 173.18 21.50
6 -1 0 205.58 15.80
-6 -1 0 226.08 16.90
-6 -1 0 202.28 16.80
-6 -1 0 224.98 15.70
6 -1 0 170.98 17.70
-6 1 0 185.18 13.40
6 1 0 196.78 16.10
-6 1 0 138.09 19.60
-6 1 0 149.29 15.60
-6 1 0 192.38 15.40
6 1 0 174.78 13.70
-7 -1 0 221.68 20.80
-7 -1 0 281.17 26.00
7 -1 0 256.37 22.30
-7 -1 0 271.47 19.90
7 -1 0 267.57 22.70
7 1 0 308.47 24.90
-7 1 0 296.77 23.20
-7 1 0 295.87 25.10
-7 1 0 319.07 31.10
7 1 0 299.07 26.00
7 1 0 281.07 25.70
-7 1 0 300.57 25.80
7 1 0 319.97 23.50
-8 -1 0 10.40 7.10
8 -1 0 6.80 1.80
-8 -1 0 6.50 0.90
8 -1 0 11.10 4.00
-8 1 0 4.00 1.50
-8 1 0 7.60 5.20
8 1 0 4.40 0.80
8 1 0 4.20 3.10
8 1 0 2.80 1.30
9 -1 0 29.50 3.70
9 1 0 41.70 4.90
0 -2 0 974.70 77.29
0 -2 0 1004.50 77.59
0 -2 0 1041.40 77.39
-1 -2 0 72.39 6.30
1 -2 0 65.09 6.30
-1 -2 0 92.99 6.90
-1 -2 0 63.79 7.00
-1 -2 0 87.69 6.50
1 -2 0 95.79 7.20
-1 -2 0 94.79 7.10
-1 -2 0 86.59 7.00
1 -2 0 83.29 6.60
-1 2 0 46.20 3.20
-1 2 0 35.60 3.70
-2 -2 0 228.88 17.10
-2 -2 0 179.08 15.90
-2 -2 0 174.38 16.10
-2 -2 0 207.68 16.60
-2 -2 0 217.08 16.50
2 -2 0 231.58 16.60
-2 2 0 178.88 15.40
-2 2 0 217.68 17.70
2 2 0 163.68 14.90
-2 2 0 186.68 15.00
-3 -2 0 1559.24 121.49
3 -2 0 1631.34 121.99
-3 -2 0 1449.46 121.79
-3 -2 0 1776.62 123.09
3 -2 0 1498.05 121.49
3 -2 0 1580.94 124.09
3 2 0 1351.06 114.29
3 2 0 1370.86 114.09
3 2 0 1561.94 114.99
-3 2 0 1589.34 115.29
-3 2 0 1536.95 118.49
-3 2 0 1557.24 115.69
4 -2 0 362.46 26.90
-4 -2 0 364.06 29.20
-4 -2 0 327.87 27.50
-4 -2 0 336.97 26.20
-4 -2 0 345.37 26.90
4 -2 0 361.66 30.50
4 -2 0 358.26 27.80
-4 -2 0 349.07 27.40
-4 -2 0 270.27 27.00
4 2 0 249.28 24.10
-4 2 0 243.18 23.70
-4 2 0 328.27 28.00
-4 2 0 278.17 22.30
-4 2 0 311.77 23.70
4 2 0 290.27 22.40
4 2 0 298.87 23.00
-4 2 0 318.17 24.40
4 2 0 307.57 23.80
-5 -2 0 10.70 2.10
5 -2 0 9.20 2.60
-5 -2 0 11.30 2.00
5 -2 0 10.00 2.00
-5 -2 0 9.80 3.60
-5 -2 0 9.30 1.70
-5 -2 0 12.20 1.00
-5 2 0 9.70 0.90
5 2 0 9.90 2.40
-5 2 0 9.10 4.70
5 2 0 8.90 2.00
-5 2 0 9.70 2.70
5 2 0 9.90 1.10
5 2 0 8.70 2.00
-5 2 0 7.70 2.30
-5 2 0 9.60 2.10
6 -2 0 238.08 21.10
-6 -2 0 234.58 20.00
-6 -2 0 238.38 19.90
-6 -2 0 227.28 22.90
6 -2 0 247.88 20.80
-6 -2 0 268.67 18.70
-6 2 0 237.08 20.90
6 2 0 252.07 21.70
6 2 0 264.47 22.00
-6 2 0 263.47 22.30
-6 2 0 235.28 26.50
-6 2 0 250.67 19.30
-6 2 0 248.18 21.30
6 2 0 249.38 19.60
6 2 0 262.47 20.90
7 -2 0 46.80 5.60
-7 -2 0 49.00 5.40
-7 -2 0 57.09 7.90
-7 -2 0 50.59 4.00
-7 2 0 56.29 6.70
7 2 0 44.50 5.90
-7 2 0 49.20 5.70
7 2 0 55.89 5.80
-7 2 0 41.80 4.00
7 2 0 58.19 4.40
-7 2 0 58.19 10.60
7 2 0 59.99 6.70
-8 -2 0 72.09 5.60
-8 2 0 83.99 9.20
8 2 0 101.19 7.30
8 2 0 82.79 8.60
-8 2 0 80.39 8.00
-8 2 0 78.69 13.00
9 -2 0 4.60 1.20
9 2 0 4.40 1.20
9 2 0 4.50 0.60
0 -3 0 0.50 0.60
0 -3 0 -0.30 0.50
0 -3 0 0.00 0.10
0 -3 0 0.00 0.40
0 -3 0 0.00 0.60
0 -3 0 0.10 0.40
0 -3 0 0.10 0.40
1 -3 0 184.58 14.80
-1 -3 0 180.88 13.90
-1 -3 0 153.08 14.50
1 -3 0 200.18 14.20
-1 -3 0 196.38 14.80
-1 -3 0 169.78 14.60
-1 -3 0 169.78 14.80
1 -3 0 189.28 14.80
-1 -3 0 186.78 14.40
1 -3 0 183.68 14.10
-1 -3 0 177.18 13.70
1 -3 0 175.38 13.60
1 -3 0 148.39 14.30
-1 3 0 201.98 14.90
-1 3 0 159.48 14.70
2 -3 0 645.14 56.29
-2 -3 0 755.12 56.49
-2 -3 0 616.84 55.99
2 -3 0 833.62 56.39
-2 -3 0 763.12 55.39
-2 -3 0 743.83 55.79
2 -3 0 696.13 55.69
-2 3 0 570.04 53.19
-2 3 0 709.33 53.59
-2 3 0 800.32 53.49
-2 3 0 653.43 52.09
-3 -3 0 102.29 8.20
-3 -3 0 97.19 8.80
-3 -3 0 106.39 7.90
3 -3 0 94.79 8.40
-3 -3 0 103.09 9.40
-3 -3 0 93.79 9.10
-3 -3 0 109.89 9.20
3 -3 0 99.59 8.50
3 -3 0 100.39 8.90
-3 -3 0 104.49 8.00
-3 3 0 74.29 7.60
-3 3 0 83.39 5.90
-3 3 0 78.29 7.40
3 3 0 70.29 6.80
-3 3 0 70.49 7.20
-4 -3 0 134.89 10.30
4 -3 0 133.59 11.00
-4 -3 0 129.79 11.90
4 -3 0 128.89 11.20
-4 -3 0 136.99 11.30
-4 -3 0 120.79 11.60
-4 -3 0 146.49 12.00
4 3 0 127.99 11.80
-4 3 0 134.19 11.90
4 3 0 128.39 11.70
-4 3 0 132.69 12.50
-4 3 0 142.69 10.30
-4 3 0 130.09 12.10
-4 3 0 121.49 19.50
4 3 0 137.49 10.40
4 3 0 138.29 11.00
-5 -3 0 677.83 51.89
5 -3 0 670.43 50.89
5 -3 0 596.74 50.99
-5 -3 0 713.13 50.19
-5 -3 0 637.14 51.59
-5 -3 0 633.54 51.69
5 3 0 593.64 45.80
-5 3 0 630.04 48.10
5 3 0 590.84 47.80
5 3 0 592.54 47.60
-5 3 0 610.64 48.50
-5 3 0 601.94 47.50
-5 3 0 548.85 53.29
5 3 0 591.44 46.70
-5 3 0 605.04 45.60
-6 -3 0 111.19 8.20
-6 -3 0 90.19 9.50
6 -3 0 110.59 9.10
-6 3 0 105.09 9.60
-6 3 0 100.69 7.50
-6 3 0 91.29 10.10
-6 3 0 86.99 9.50
6 3 0 105.89 11.50
6 3 0 97.09 7.80
6 3 0 89.69 9.60
6 3 0 94.09 9.00
-7 -3 0 27.60 3.80
7 -3 0 29.70 3.20
-7 -3 0 23.00 2.20
7 3 0 34.60 4.50
7 3 0 33.50 4.80
7 3 0 38.60 3.10
-7 3 0 30.50 2.80
-7 3 0 34.50 5.70
7 3 0 37.20 5.20
-7 3 0 34.90 4.30
-8 -3 0 32.00 2.50
8 3 0 41.90 4.60
8 3 0 32.90 3.20
-8 3 0 41.00 4.90
0 -4 0 577.74 49.30
0 -4 0 676.53 48.60
0 -4 0 557.84 49.00
0 -4 0 711.23 49.40
0 -4 0 619.34 49.30
-1 -4 0 473.75 37.80
-1 -4 0 501.85 36.90
1 -4 0 509.65 38.10
-1 -4 0 484.75 37.20
-1 -4 0 447.26 38.20
-1 -4 0 505.45 38.20
1 -4 0 442.46 36.80
1 -4 0 525.45 38.30
1 -4 0 497.25 37.50
-1 -4 0 428.66 37.90
-1 4 0 462.95 36.10
-1 4 0 450.95 35.00
-2 -4 0 612.74 51.99
-2 -4 0 749.73 50.09
-2 -4 0 641.64 50.19
2 -4 0 563.44 50.49
-2 -4 0 622.54 51.09
-2 -4 0 662.63 50.69
-2 -4 0 714.73 51.59
2 -4 0 593.34 51.19
2 -4 0 720.33 51.49
-2 4 0 700.83 50.69
-2 4 0 623.94 51.89
-2 4 0 642.84 52.29
-2 4 0 682.13 52.39
3 -4 0 166.98 14.90
3 -4 0 167.68 14.90
-3 -4 0 194.28 14.20
-3 -4 0 191.48 14.60
3 -4 0 204.68 15.50
-3 -4 0 175.08 15.80
-3 -4 0 182.08 15.70
-3 -4 0 176.88 14.30
-3 -4 0 191.68 15.40
-3 4 0 170.38 12.70
-3 4 0 165.98 14.30
-3 4 0 156.38 14.40
-4 -4 0 458.25 37.30
-4 -4 0 469.45 37.20
-4 -4 0 509.75 35.60
4 -4 0 449.76 36.50
-4 -4 0 470.35 37.30
4 -4 0 406.56 36.30
-4 -4 0 484.45 36.70
-4 4 0 448.16 36.10
4 4 0 402.26 33.70
-4 4 0 437.06 35.50
-4 4 0 454.45 33.60
-4 4 0 453.05 35.80
-5 -4 0 36.10 4.30
-5 -4 0 38.50 5.30
5 -4 0 35.80 3.50
5 -4 0 35.10 4.00
-5 -4 0 36.10 2.90
-5 -4 0 31.30 4.00
-5 4 0 33.40 4.60
-5 4 0 49.00 7.30
-5 4 0 40.80 3.10
5 4 0 38.40 3.30
-5 4 0 40.80 5.60
5 4 0 39.50 4.40
6 -4 0 107.29 9.20
-6 -4 0 106.09 8.30
-6 4 0 95.09 9.60
6 4 0 102.49 8.10
-6 4 0 103.79 7.90
6 4 0 99.39 10.00
-6 4 0 101.29 9.50
-6 4 0 107.79 12.80
-7 -4 0 12.80 1.10
-7 4 0 14.30 2.20
7 4 0 13.80 1.40
-7 4 0 15.00 4.00
-7 4 0 12.70 1.10
7 4 0 10.80 2.90
0 -5 0 0.20 0.50
0 -5 0 0.80 1.00
0 -5 0 0.40 0.60
0 -5 0 0.20 0.20
0 -5 0 0.60 1.10
-1 -5 0 2.90 1.20
1 -5 0 2.90 1.40
-1 -5 0 2.40 1.30
-1 -5 0 2.80 0.80
1 -5 0 2.90 1.30
1 -5 0 1.70 0.70
1 -5 0 2.90 1.00
-1 -5 0 2.80 1.10
-1 -5 0 3.10 0.40
-1 -5 0 2.40 1.10
-1 -5 0 2.90 1.30
-1 5 0 3.40 0.40
-2 -5 0 142.19 11.30
-2 -5 0 145.99 12.20
-2 -5 0 143.89 11.60
-2 -5 0 144.69 11.00
-2 -5 0 152.78 12.60
2 -5 0 127.79 12.00
2 -5 0 139.29 11.90
2 -5 0 140.99 11.60
-2 -5 0 147.29 12.50
-2 -5 0 134.39 12.50
-2 5 0 162.78 11.40
-2 5 0 130.09 12.70
-3 -5 0 71.09 7.10
-3 -5 0 76.79 5.60
-3 -5 0 70.69 6.70
-3 -5 0 70.39 7.00
3 -5 0 67.59 6.50
3 -5 0 79.99 6.40
-3 -5 0 59.19 6.70
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2 -1 8 659.03 51.09
2 -1 8 608.94 49.70
2 1 8 661.03 56.09
2 1 8 601.44 52.09
2 1 8 675.83 50.89
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2 1 8 659.03 51.99
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2 1 8 652.13 50.19
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3 -1 8 874.21 69.49
3 -1 8 867.41 69.09
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3 1 8 956.40 73.69
3 1 8 838.02 77.69
3 1 8 965.40 71.39
3 1 8 959.10 72.29
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4 -1 8 122.79 10.40
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4 -1 8 110.19 15.70
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4 1 8 162.28 15.30
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4 1 8 162.68 24.30
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5 -1 8 300.67 22.50
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5 -1 8 284.47 24.90
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5 1 8 347.27 25.00
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5 0 -9 41.90 5.90
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5 0 -9 41.50 5.40
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4 0 -9 82.69 8.00
4 0 -9 85.29 6.40
4 0 -9 66.69 7.80
4 0 -9 86.49 7.60
-4 0 9 82.09 10.40
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-3 0 9 424.36 34.80
3 0 -9 463.55 35.50
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3 0 -9 453.35 33.80
3 0 -9 479.45 34.90
2 0 -9 54.59 5.50
-2 0 9 62.79 5.70
-2 0 9 48.30 5.10
2 0 -9 47.80 5.60
2 0 -9 57.09 4.30
-2 0 9 45.20 7.30
1 0 -9 33.10 3.50
-1 0 9 28.90 3.40
1 0 -9 33.10 4.30
-1 0 9 23.20 2.20
-1 0 9 28.60 3.30
1 0 -9 26.60 2.30
0 0 9 4.30 1.30
0 0 9 5.10 0.60
0 0 -9 6.70 0.70
0 0 9 7.10 1.50
1 0 9 61.59 5.60
1 0 9 62.19 6.40
-1 0 -9 60.09 6.20
1 0 9 64.09 6.20
-1 0 -9 58.29 6.50
1 0 9 60.69 4.70
1 0 9 56.69 8.90
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2 0 9 411.16 33.30
-2 0 -9 422.66 33.30
2 0 9 385.26 37.40
2 0 9 418.16 33.20
2 0 9 427.86 31.20
-2 0 -9 379.86 32.70
-2 0 -9 399.76 33.80
3 0 9 44.70 3.80
3 0 9 47.40 5.30
3 0 9 45.20 5.50
-3 0 -9 48.90 5.70
4 0 9 732.43 59.39
-4 0 -9 745.53 58.69
4 0 9 794.32 56.89
-4 0 -9 737.33 60.19
4 0 9 698.53 64.69
4 0 9 752.42 59.99
-5 0 -9 282.37 25.60
-5 0 -9 292.77 24.40
5 0 9 301.17 24.80
5 0 9 318.37 29.00
5 0 9 252.97 33.00
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6 0 9 5.60 3.50
6 0 9 14.20 8.30
-7 0 -9 16.30 10.40
9 -1 -9 26.90 3.30
-9 -1 9 28.80 2.20
9 1 -9 24.10 3.10
8 -1 -9 1.50 1.00
-8 -1 9 1.40 0.40
-8 -1 9 2.70 4.70
8 -1 -9 2.80 4.00
8 1 -9 1.30 1.10
-8 1 9 1.30 0.30
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8 1 -9 0.70 2.50
8 1 -9 -1.50 4.60
8 1 -9 1.50 0.50
7 -1 -9 60.79 7.70
7 -1 -9 79.69 7.90
-7 -1 9 71.19 5.70
-7 1 9 57.19 10.70
7 1 -9 74.49 6.20
7 1 -9 69.99 8.20
-7 1 9 81.99 7.50
7 1 -9 88.59 8.70
7 1 -9 70.89 7.90
-6 -1 9 46.40 5.00
6 -1 -9 40.00 3.70
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6 -1 -9 47.80 5.90
-6 -1 9 47.30 7.60
6 -1 -9 45.00 5.80
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6 1 -9 49.00 6.00
-6 1 9 42.50 5.10
-6 1 9 39.20 5.00
6 1 -9 47.30 5.40
5 -1 -9 293.57 26.80
-5 -1 9 349.87 27.60
5 -1 -9 303.37 25.50
5 -1 -9 330.87 27.90
-5 -1 9 368.76 25.30
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5 1 -9 358.46 30.70
5 1 -9 351.96 27.30
5 1 -9 365.76 29.70
5 1 -9 357.36 29.70
-5 1 9 349.17 29.10
4 -1 -9 27.50 2.50
4 -1 -9 33.20 4.30
-4 -1 9 31.30 5.60
4 -1 -9 31.30 4.40
-4 -1 9 24.90 3.70
-4 1 9 18.90 1.50
4 1 -9 14.50 2.80
-4 1 9 16.60 2.80
-4 1 9 22.80 3.10
-4 1 9 21.70 3.00
-3 -1 9 94.79 10.60
3 -1 -9 75.69 8.40
-3 -1 9 85.19 8.30
3 -1 -9 90.89 8.10
-3 -1 9 91.89 7.00
3 -1 -9 92.49 8.60
3 -1 -9 84.99 7.00
-3 1 9 105.29 12.30
-3 1 9 111.49 9.50
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3 1 -9 102.89 9.70
-3 1 9 99.09 9.70
3 1 -9 88.29 9.40
3 1 -9 103.49 9.20
-3 1 9 114.89 8.20
3 1 -9 115.79 8.30
-3 1 9 98.09 9.20
-2 -1 9 1085.29 77.39
2 -1 -9 982.90 76.99
-2 -1 9 1111.19 80.59
2 -1 -9 1104.99 76.39
-2 -1 9 832.42 77.49
-2 -1 9 926.11 75.99
2 -1 -9 955.40 77.59
-2 -1 9 969.80 76.19
2 1 -9 1032.80 77.99
2 1 -9 996.60 78.99
-2 1 9 990.90 77.89
-2 1 9 1070.39 82.69
2 1 -9 1057.19 79.59
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-2 1 9 995.80 79.19
-1 -1 9 16.10 4.60
1 -1 -9 16.00 1.60
-1 -1 9 17.50 2.30
1 -1 -9 17.00 2.50
1 -1 -9 20.60 2.50
1 -1 -9 18.10 3.00
-1 -1 9 15.90 1.70
-1 -1 9 18.00 3.10
-1 1 9 11.70 1.20
1 1 -9 13.70 1.10
-1 1 9 13.70 1.90
1 1 -9 12.00 2.50
-1 1 9 15.70 2.30
0 -1 -9 902.01 61.49
0 -1 9 823.82 59.39
0 -1 9 664.73 61.69
0 -1 -9 776.42 58.99
0 -1 9 725.13 57.99
0 -1 -9 820.92 57.79
0 -1 -9 682.63 58.99
0 -1 -9 714.93 58.59
0 -1 9 693.33 58.89
0 1 -9 677.23 51.99
0 1 -9 669.53 52.49
0 1 9 697.33 52.19
0 1 9 642.84 52.49
0 1 9 629.64 51.79
0 1 -9 633.84 50.69
0 1 9 699.03 50.79
1 -1 9 855.31 71.99
1 -1 9 897.31 67.19
-1 -1 -9 905.01 68.19
-1 -1 -9 899.01 66.89
1 -1 9 916.01 68.69
1 -1 9 713.93 68.09
-1 -1 -9 936.21 69.09
1 1 9 1001.90 77.89
1 1 9 949.40 72.49
1 1 9 943.51 73.59
-1 1 -9 969.30 74.09
1 1 9 841.12 71.89
-1 1 -9 937.91 73.19
-2 -1 -9 12.10 3.10
2 -1 9 11.70 1.80
2 -1 9 11.50 3.10
-2 -1 -9 17.00 2.30
-2 1 -9 4.00 2.40
-2 1 -9 7.20 1.90
2 1 9 8.00 1.90
-2 1 -9 6.60 0.60
2 1 9 2.50 3.90
2 1 9 5.10 0.80
-3 -1 -9 170.18 14.60
-3 -1 -9 162.18 15.40
3 -1 9 180.68 16.30
3 -1 9 165.98 13.20
3 -1 9 161.08 15.10
3 -1 9 137.79 18.50
3 1 9 168.18 12.80
3 1 9 163.88 15.20
-3 1 -9 176.48 15.00
-3 1 -9 160.28 15.70
-3 1 -9 154.48 14.60
3 1 9 136.19 18.70
3 1 9 178.78 15.20
-3 1 -9 163.58 12.60
3 1 9 161.48 13.90
4 -1 9 694.73 57.29
-4 -1 -9 704.53 57.99
4 -1 9 748.63 55.69
-4 -1 -9 758.32 57.19
4 -1 9 663.83 62.19
4 -1 9 755.02 58.09
4 1 9 778.52 58.79
-4 1 -9 694.83 55.49
-4 1 -9 719.63 57.79
4 1 9 760.92 55.69
4 1 9 692.23 63.79
-4 1 -9 711.53 58.09
4 1 9 657.33 57.99
-4 1 -9 763.82 59.29
4 1 9 763.12 57.09
5 -1 9 43.40 4.10
-5 -1 -9 41.90 4.80
5 -1 9 45.70 10.10
-5 -1 -9 49.50 5.80
5 -1 9 43.10 7.10
5 -1 9 45.40 5.20
-5 1 -9 37.90 6.20
-5 1 -9 43.50 5.30
5 1 9 38.00 5.90
5 1 9 41.00 6.20
5 1 9 36.70 11.20
5 1 9 39.20 5.30
5 1 9 44.50 3.40
-6 -1 -9 91.89 8.30
6 -1 9 83.59 12.90
6 1 9 92.89 9.80
-6 1 -9 98.99 11.00
6 1 9 85.99 9.00
-6 1 -9 94.49 9.10
-7 -1 -9 17.70 2.20
7 1 9 16.50 2.40
-8 -2 9 62.49 4.90
-8 2 9 64.09 4.90
8 2 -9 66.09 5.10
8 2 -9 57.69 7.80
7 -2 -9 105.29 9.90
-7 -2 9 95.19 8.00
-7 -2 9 106.59 9.80
7 2 -9 91.09 9.00
7 2 -9 91.09 7.10
7 2 -9 89.79 8.70
-7 2 9 84.69 8.80
-7 2 9 76.09 11.90
-7 2 9 89.99 8.50
7 2 -9 85.79 8.90
6 -2 -9 107.09 11.50
-6 -2 9 115.39 7.90
6 -2 -9 93.59 10.50
6 -2 -9 75.89 12.00
6 2 -9 134.39 13.70
-6 2 9 151.78 13.80
-6 2 9 131.89 17.70
6 2 -9 147.19 13.40
6 2 -9 171.28 16.70
6 2 -9 159.38 12.10
-6 2 9 167.38 14.50
5 -2 -9 186.08 17.90
5 -2 -9 241.48 19.20
-5 -2 9 222.18 16.30
-5 -2 9 183.68 19.20
-5 -2 9 246.18 18.90
5 -2 -9 186.18 18.30
5 2 -9 237.98 19.60
-5 2 9 209.28 20.20
5 2 -9 227.68 20.10
-5 2 9 253.37 18.20
-5 2 9 243.88 19.10
5 2 -9 238.68 18.40
5 2 -9 262.77 20.80
-5 2 9 206.08 24.20
-5 2 9 243.88 20.10
-4 -2 9 78.39 7.90
4 -2 -9 84.59 8.20
4 -2 -9 61.19 7.70
-4 -2 9 65.59 8.90
-4 -2 9 80.39 6.10
4 2 -9 69.69 7.00
-4 2 9 64.79 5.80
4 2 -9 50.29 6.10
4 2 -9 56.59 6.50
-4 2 9 58.19 6.40
4 2 -9 61.79 5.00
-4 2 9 46.50 9.00
-4 2 9 70.59 7.10
-3 -2 9 29.60 4.30
-3 -2 9 37.70 3.10
-3 -2 9 35.10 2.70
3 2 -9 55.19 4.60
-3 2 9 67.29 9.30
-3 2 9 57.99 6.00
-3 2 9 52.39 5.40
3 2 -9 65.69 5.90
-3 2 9 47.10 4.50
3 2 -9 65.89 6.40
-2 -2 9 164.88 16.60
2 -2 -9 170.88 15.10
-2 -2 9 183.68 15.60
2 -2 -9 161.88 15.20
-2 -2 9 193.68 13.80
2 2 -9 141.49 13.40
-2 2 9 153.88 17.40
-2 2 9 162.18 13.90
2 2 -9 161.88 13.90
-2 2 9 169.78 14.30
-2 2 9 157.58 13.00
2 2 -9 172.78 12.40
2 2 -9 161.48 14.00
1 -2 -9 633.74 44.00
-1 -2 9 547.35 46.40
-1 -2 9 547.55 44.30
1 -2 -9 496.45 44.00
-1 -2 9 566.54 42.50
1 -2 -9 511.85 44.00
-1 2 9 585.14 45.80
1 2 -9 595.44 43.70
1 2 -9 526.55 45.20
-1 2 9 628.24 43.80
-1 2 9 599.34 50.09
-1 2 9 579.44 44.40
-1 2 9 521.85 45.00
1 2 -9 533.45 44.80
0 -2 9 230.48 22.00
0 -2 -9 217.98 18.40
0 -2 -9 235.08 19.10
0 -2 9 226.48 19.20
0 -2 -9 235.58 19.40
0 -2 -9 189.08 18.70
0 -2 9 236.18 17.60
0 2 -9 213.48 19.20
0 2 9 232.88 18.70
0 2 -9 236.48 20.00
0 2 9 275.27 26.30
0 2 -9 220.38 18.00
0 2 9 251.37 18.10
0 2 9 229.28 19.60
0 2 -9 240.98 19.90
0 2 9 219.78 19.70
-1 -2 -9 33.80 4.50
-1 -2 -9 24.20 3.20
1 -2 9 31.60 2.90
1 -2 9 27.70 3.90
-1 -2 -9 21.30 3.20
-1 -2 -9 31.00 4.80
1 2 9 27.40 7.30
1 2 9 27.30 3.90
-1 2 -9 22.70 2.00
1 2 9 24.50 2.10
1 2 9 23.70 2.90
-1 2 -9 28.80 3.80
1 2 9 21.10 3.30
-1 2 -9 24.60 3.50
-1 2 -9 28.20 4.40
2 -2 9 228.28 18.30
-2 -2 -9 245.88 19.30
2 -2 9 245.78 20.20
-2 -2 -9 226.88 19.30
2 -2 9 199.88 23.00
-2 2 -9 294.27 24.20
2 2 9 278.97 21.80
-2 2 -9 281.37 23.00
-2 2 -9 247.98 20.80
2 2 9 275.87 23.10
2 2 9 260.77 23.00
2 2 9 259.17 28.50
2 2 9 268.67 20.90
-2 2 -9 273.47 23.00
3 -2 9 257.87 19.60
3 -2 9 244.28 20.90
3 -2 9 246.88 25.30
-3 -2 -9 223.98 20.60
-3 -2 -9 265.47 21.40
3 2 9 230.38 22.00
3 2 9 266.97 30.90
-3 2 -9 239.18 21.90
3 2 9 269.77 22.50
3 2 9 280.17 21.10
-3 2 -9 264.77 22.10
-3 2 -9 276.27 23.30
-3 2 -9 236.48 19.70
3 2 9 255.47 19.90
4 -2 9 103.39 14.50
4 -2 9 104.99 8.40
-4 -2 -9 106.49 10.10
-4 -2 -9 84.79 9.20
-4 2 -9 116.09 11.80
4 2 9 110.59 11.80
4 2 9 132.79 9.80
-4 2 -9 127.39 13.10
-4 2 -9 117.09 9.60
4 2 9 125.19 12.60
-4 2 -9 136.59 12.30
4 2 9 132.79 11.20
-5 -2 -9 42.70 5.50
-5 -2 -9 45.00 4.80
5 -2 9 33.00 8.20
5 -2 9 37.50 3.90
-5 2 -9 52.79 6.10
5 2 9 52.69 4.20
-5 2 -9 46.40 6.80
5 2 9 53.19 6.10
5 2 9 48.00 5.80
-5 2 -9 49.00 4.00
5 2 9 48.70 6.60
-6 -2 -9 53.39 10.60
6 -2 9 60.99 10.40
6 -2 9 69.79 5.40
-6 2 -9 64.29 6.50
6 2 9 53.59 7.50
-6 2 -9 61.09 8.20
6 2 9 60.79 4.80
7 2 9 32.00 3.50
-8 -3 9 12.40 1.10
-8 3 9 12.60 1.10
8 3 -9 14.80 1.30
-8 3 9 12.60 1.70
7 -3 -9 15.90 6.80
-7 -3 9 10.50 1.00
-7 -3 9 10.20 1.80
-7 3 9 8.80 2.30
-7 3 9 10.60 3.50
7 3 -9 7.90 1.70
-6 -3 9 40.00 3.30
6 -3 -9 38.10 4.50
-6 -3 9 41.90 4.80
-6 3 9 47.40 5.20
-6 3 9 44.60 5.20
6 3 -9 28.90 6.70
-6 3 9 35.80 9.80
6 3 -9 44.40 3.60
6 3 -9 43.60 5.20
-6 3 9 37.40 3.30
6 3 -9 46.70 5.40
5 -3 -9 17.00 4.10
-5 -3 9 17.80 1.70
-5 3 9 25.80 4.00
5 3 -9 24.00 3.80
5 3 -9 22.00 3.30
-5 3 9 22.10 3.60
-5 3 9 19.40 11.60
-5 3 9 15.90 4.20
-5 3 9 20.90 2.00
5 3 -9 18.00 2.40
-4 -3 9 63.69 5.20
-4 -3 9 64.29 5.50
4 -3 -9 78.19 7.60
-4 -3 9 60.79 7.20
-4 3 9 64.99 6.90
-4 3 9 64.59 10.90
-4 3 9 50.49 6.70
-4 3 9 62.39 6.10
-4 3 9 58.19 5.00
4 3 -9 66.49 5.10
4 3 -9 71.49 6.80
4 3 -9 69.99 6.50
-3 -3 9 110.19 10.50
-3 -3 9 106.59 8.00
-3 -3 9 102.49 8.30
3 -3 -9 90.39 10.00
3 3 -9 79.99 11.00
-3 3 9 97.89 9.50
3 3 -9 95.19 7.30
-3 3 9 97.29 7.30
-3 3 9 87.89 15.20
-3 3 9 88.39 8.20
3 3 -9 89.79 8.60
-3 3 9 93.19 9.10
3 3 -9 98.59 9.20
2 -3 -9 122.89 13.00
2 -3 -9 130.29 16.30
-2 -3 9 148.89 13.60
-2 -3 9 151.48 11.50
2 -3 -9 156.58 12.30
2 -3 -9 144.59 12.80
-2 3 9 179.58 15.50
-2 3 9 149.29 19.40
-2 3 9 178.98 13.10
2 3 -9 159.08 14.60
2 3 -9 160.68 14.90
-2 3 9 164.08 15.30
2 3 -9 189.68 13.00
2 3 -9 162.68 14.50
1 -3 -9 288.47 23.90
-1 -3 9 307.07 22.80
1 -3 -9 290.57 24.30
-1 -3 9 265.27 22.70
-1 -3 9 281.87 24.70
1 -3 -9 275.47 24.20
1 -3 -9 330.97 25.70
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1 3 -9 251.17 22.60
1 3 -9 277.47 22.60
1 3 -9 279.77 21.50
-1 3 9 290.97 23.30
-1 3 9 304.17 22.60
1 3 -9 287.57 23.30
-1 3 9 272.47 23.50
0 -3 9 549.74 40.60
0 -3 -9 504.15 42.00
0 -3 9 502.95 42.80
0 -3 -9 505.45 43.10
0 -3 9 561.74 40.80
0 -3 -9 537.25 41.90
0 -3 -9 514.75 42.40
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0 3 9 562.84 45.80
0 3 -9 545.75 42.60
0 3 -9 564.74 45.20
0 3 -9 519.45 45.80
0 3 -9 598.34 45.80
0 3 9 553.54 42.70
1 -3 9 212.28 17.80
-1 -3 -9 239.48 19.40
-1 -3 -9 228.88 19.00
-1 -3 -9 233.78 19.80
-1 -3 -9 244.08 19.80
1 -3 9 241.18 18.10
1 -3 9 189.68 19.50
-1 3 -9 261.17 20.20
1 3 9 215.18 19.80
-1 3 -9 243.08 21.10
-1 3 -9 217.88 19.80
-1 3 -9 228.88 17.90
1 3 9 235.38 18.10
1 3 9 248.38 20.20
1 3 9 224.38 18.70
-2 -3 -9 9.40 0.80
2 -3 9 7.20 1.90
-2 -3 -9 8.80 2.30
2 -3 9 3.30 4.20
-2 -3 -9 6.60 2.70
2 -3 9 8.30 2.40
-2 3 -9 17.30 1.40
2 3 9 13.10 1.60
2 3 9 11.20 3.40
2 3 9 19.60 3.10
2 3 9 13.70 2.50
-2 3 -9 17.70 3.00
-3 -3 -9 107.29 11.50
3 -3 9 105.89 14.20
-3 -3 -9 125.99 10.60
3 -3 9 123.59 9.80
-3 -3 -9 116.39 11.00
3 3 9 106.49 10.60
3 3 9 103.79 8.10
-3 3 -9 90.89 7.80
-3 3 -9 110.89 10.70
3 3 9 105.59 9.30
-3 3 -9 96.19 10.00
3 3 9 93.19 9.90
-3 3 -9 109.69 11.30
4 -3 9 136.69 10.80
-4 -3 -9 122.69 12.30
4 3 9 170.18 14.20
-4 3 -9 162.18 14.10
-4 3 -9 130.99 13.90
4 3 9 136.09 14.20
4 3 9 148.69 13.10
4 3 9 160.18 11.90
-4 3 -9 160.48 11.70
-4 3 -9 136.39 14.70
-5 -3 -9 107.39 10.20
-5 -3 -9 79.39 9.30
5 3 9 72.79 8.90
-5 3 -9 76.09 11.20
-5 3 -9 92.19 8.80
-5 3 -9 87.59 6.70
5 3 9 90.39 8.60
-5 3 -9 80.59 9.40
5 3 9 93.09 6.90
6 -3 9 1.30 1.00
6 3 9 2.70 0.50
-6 3 -9 3.70 1.20
6 3 9 3.60 1.10
-7 -4 9 39.40 3.80
-7 4 9 38.30 4.10
7 4 -9 30.00 2.80
-6 -4 9 20.80 2.70
-6 -4 9 17.90 1.50
6 -4 -9 15.60 2.30
-6 4 9 17.70 3.70
-6 4 9 25.80 3.30
6 4 -9 20.90 2.00
-6 4 9 20.60 1.80
-5 -4 9 69.49 6.80
-5 -4 9 63.19 4.90
5 -4 -9 51.69 6.20
5 -4 -9 62.29 9.30
5 4 -9 44.30 5.70
-5 4 9 55.29 4.00
5 4 -9 46.20 4.20
-5 4 9 57.89 6.00
-5 4 9 44.60 5.30
-5 4 9 49.90 6.50
4 -4 -9 237.28 22.40
-4 -4 9 281.47 21.60
-4 -4 9 235.18 18.90
4 -4 -9 217.78 20.70
-4 -4 9 254.37 19.10
-4 4 9 227.68 19.20
-4 4 9 254.07 19.90
-4 4 9 238.08 17.30
-4 4 9 234.18 18.30
4 4 -9 178.88 18.20
4 4 -9 208.28 17.40
3 -4 -9 24.90 5.30
-3 -4 9 26.70 2.80
-3 -4 9 29.00 4.80
-3 4 9 37.00 4.90
-3 4 9 35.30 3.00
3 4 -9 36.30 3.00
-3 4 9 30.50 6.40
2 -4 -9 143.99 14.80
-2 -4 9 162.88 13.10
2 -4 -9 161.18 16.20
2 -4 -9 185.58 14.30
-2 -4 9 168.08 15.30
-2 4 9 149.19 14.20
-2 4 9 152.68 12.90
-2 4 9 153.38 13.80
-2 4 9 162.58 12.00
-1 -4 9 77.29 6.90
1 -4 -9 83.89 8.70
1 -4 -9 80.49 7.70
1 -4 -9 88.69 9.80
1 -4 -9 78.19 9.30
-1 -4 9 87.49 9.10
-1 -4 9 88.69 7.10
1 4 -9 76.69 6.00
1 4 -9 77.39 7.70
-1 4 9 78.49 6.20
-1 4 9 79.69 8.30
-1 4 9 76.19 8.00
-1 4 9 75.09 7.10
0 -4 -9 441.96 35.60
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3 2 -18 1.00 0.60
3 2 -18 0.50 0.40
2 -2 -18 0.70 1.00
-1 -2 18 88.49 8.10
1 2 -18 137.49 11.80
-1 0 19 1.40 0.90
2 -1 -19 8.00 1.60
0 0 0 0.00 0.00
_computing_structure_solution 'SHELXT 2018/2 (Sheldrick, 2018)'
;
_shelx_hkl_checksum 14601
_shelx_res_file
;
TITL chao001_a.res in P2(1)
chao001.res
created by SHELXL-2019/3 at 12:22:31 on 08-Nov-2023
REM Old TITL chao001 in P2(1)
REM SHELXT solution in P2(1): R1 0.117, Rweak 0.036, Alpha 0.001
REM 0.774 for 3 systematic absences, Orientation as input
REM Flack x = 0.105 ( 0.011 ) from 1068 Parsons quotients
REM Formula found by SHELXT: C13 N O4 F Cl
CELL 1.54178 7.8729 5.5655 15.4921 90 101.446 90
ZERR 2 0.0012 0.0008 0.0023 0 0.003 0
LATT -1
SYMM -X,0.5+Y,-Z
SFAC C H N O F Cl
UNIT 26 26 2 8 2 2
EQIV $1 -X,0.5+Y,1-Z
L.S. 20
PLAN 5
SIZE 0.081 0.098 0.413
TEMP -173.15
CONF
HTAB N1 O2_$1
BOND
list 4
MORE -1
BOND $H
fmap 2
acta
OMIT -2 0 1
OMIT -1 -2 16
OMIT -1 -1 2
OMIT -1 1 1
OMIT -1 1 3
OMIT 0 0 8
REM
REM
REM
WGHT 0.079900 0.413400
FVAR 1.19294
CL1 6 0.463252 -0.002992 0.914890 11.00000 0.04410 0.04409 =
0.04674 0.01229 0.00972 -0.00628
F1 5 0.331834 0.158077 0.735391 11.00000 0.02036 0.03516 =
0.04577 0.00034 -0.00136 -0.00821
O1 4 0.423562 0.244103 0.576589 11.00000 0.02359 0.02493 =
0.03661 -0.00111 -0.00625 -0.00062
O2 4 0.171625 0.098364 0.501904 11.00000 0.02840 0.02592 =
0.03691 -0.00210 -0.00621 -0.00281
O3 4 0.824245 0.631925 0.709254 11.00000 0.02458 0.02344 =
0.03744 -0.00268 0.00349 -0.00093
O4 4 0.977182 0.770698 0.920684 11.00000 0.04069 0.04010 =
0.05906 -0.00786 -0.01089 -0.00195
N1 3 0.191268 0.473628 0.565217 11.00000 0.02716 0.02728 =
0.04424 -0.00303 -0.01012 0.00637
H1 2 0.090144 0.527555 0.556880 11.00000 -1.20000
C1 1 0.249176 0.262152 0.543787 11.00000 0.02138 0.02693 =
0.02818 0.00606 -0.00428 0.00047
C2 1 0.324665 0.625394 0.614566 11.00000 0.04746 0.02306 =
0.06264 -0.00309 -0.02447 0.00657
AFIX 23
H2A 2 0.298858 0.669061 0.672563 11.00000 -1.20000
H2B 2 0.339997 0.773721 0.581675 11.00000 -1.20000
AFIX 0
C3 1 0.485060 0.460946 0.624593 11.00000 0.03068 0.02300 =
0.03882 0.00252 -0.00722 -0.00332
AFIX 13
H3 2 0.573730 0.539348 0.595815 11.00000 -1.20000
AFIX 0
C4 1 0.565467 0.405414 0.718927 11.00000 0.02201 0.02275 =
0.03291 0.00079 -0.00238 0.00100
C5 1 0.727285 0.503186 0.758150 11.00000 0.01995 0.02342 =
0.03646 -0.00273 -0.00074 0.00015
C6 1 0.799233 0.460371 0.846344 11.00000 0.02156 0.03058 =
0.03220 -0.00367 -0.00372 0.00101
C7 1 0.718037 0.306619 0.895169 11.00000 0.02827 0.03681 =
0.02784 -0.00098 -0.00291 0.00332
AFIX 43
H7 2 0.769301 0.272687 0.954743 11.00000 -1.20000
AFIX 0
C8 1 0.561696 0.202115 0.857009 11.00000 0.02750 0.02720 =
0.03685 0.00394 0.00733 0.00234
C9 1 0.487360 0.258773 0.771336 11.00000 0.01583 0.02326 =
0.04051 -0.00259 -0.00350 -0.00032
C10 1 0.784083 0.884868 0.701357 11.00000 0.02937 0.02456 =
0.04895 -0.00054 0.00041 0.00243
AFIX 23
H10A 2 0.766791 0.949590 0.758510 11.00000 -1.20000
H10B 2 0.676577 0.911158 0.656942 11.00000 -1.20000
AFIX 0
C11 1 0.933840 1.007937 0.673613 11.00000 0.04140 0.02796 =
0.04832 -0.00848 0.01264 -0.01245
AFIX 137
H11A 2 0.957185 0.931322 0.620211 11.00000 -1.50000
H11B 2 1.036659 0.995249 0.720835 11.00000 -1.50000
H11C 2 0.905624 1.177735 0.661648 11.00000 -1.50000
AFIX 0
C12 1 0.971955 0.573930 0.885941 11.00000 0.03032 0.03627 =
0.03248 -0.00218 -0.00478 -0.00601
C13 1 1.127008 0.432039 0.880012 11.00000 0.02529 0.07705 =
0.07545 -0.03875 0.00108 -0.00232
AFIX 137
H13A 2 1.231157 0.523590 0.905643 11.00000 -1.50000
H13B 2 1.127680 0.397057 0.818083 11.00000 -1.50000
H13C 2 1.125416 0.281004 0.912361 11.00000 -1.50000
AFIX 0
HKLF 4
REM chao001_a.res in P2(1)
REM wR2 = 0.1356, GooF = S = 1.083, Restrained GooF = 1.083 for all data
REM R1 = 0.0498 for 2483 Fo > 4sig(Fo) and 0.0511 for all 2540 data
REM 186 parameters refined using 1 restraints
END
WGHT 0.0799 0.4134
REM Highest difference peak 0.437, deepest hole -0.278, 1-sigma level 0.080
Q1 1 0.7341 0.7622 0.7406 11.00000 0.05 0.44
Q2 1 0.5420 -0.1285 0.9253 11.00000 0.05 0.37
Q3 1 0.4786 -0.1275 0.8740 11.00000 0.05 0.34
Q4 1 0.3677 0.1298 0.9005 11.00000 0.05 0.34
Q5 1 0.4129 0.5448 0.6407 11.00000 0.05 0.34
;
_shelx_res_checksum 79812
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 0.46325(14) -0.0030(2) 0.91489(7) 0.0449(3) Uani d 1 . .
F F1 0.3318(3) 0.1581(4) 0.73539(17) 0.0349(6) Uani d 1 . .
O O1 0.4236(3) 0.2441(5) 0.57659(19) 0.0301(6) Uani d 1 . .
O O2 0.1716(4) 0.0984(5) 0.50190(19) 0.0322(7) Uani d 1 . .
O O3 0.8242(3) 0.6319(5) 0.70925(19) 0.0289(6) Uani d 1 . .
O O4 0.9772(4) 0.7707(7) 0.9207(2) 0.0495(9) Uani d 1 . .
N N1 0.1913(5) 0.4736(7) 0.5652(2) 0.0353(8) Uani d 1 . .
H H1 0.090(7) 0.528(11) 0.557(3) 0.042 Uiso d 1 . .
C C1 0.2492(5) 0.2622(7) 0.5438(3) 0.0268(8) Uani d 1 . .
C C2 0.3247(6) 0.6254(8) 0.6146(4) 0.0493(13) Uani d 1 . .
H H2A 0.298858 0.669061 0.672563 0.059 Uiso calc 1 . .
H H2B 0.339997 0.773721 0.581675 0.059 Uiso calc 1 . .
C C3 0.4851(5) 0.4609(7) 0.6246(3) 0.0328(9) Uani d 1 . .
H H3 0.573730 0.539348 0.595815 0.039 Uiso calc 1 . .
C C4 0.5655(5) 0.4054(7) 0.7189(3) 0.0270(8) Uani d 1 . .
C C5 0.7273(5) 0.5032(8) 0.7582(3) 0.0275(8) Uani d 1 . .
C C6 0.7992(5) 0.4604(8) 0.8463(3) 0.0294(8) Uani d 1 . .
C C7 0.7180(6) 0.3066(8) 0.8952(3) 0.0321(9) Uani d 1 . .
H H7 0.769301 0.272687 0.954743 0.039 Uiso calc 1 . .
C C8 0.5617(5) 0.2021(8) 0.8570(3) 0.0304(9) Uani d 1 . .
C C9 0.4874(5) 0.2588(7) 0.7713(3) 0.0278(8) Uani d 1 . .
C C10 0.7841(5) 0.8849(8) 0.7014(3) 0.0353(10) Uani d 1 . .
H H10A 0.766791 0.949590 0.758510 0.042 Uiso calc 1 . .
H H10B 0.676577 0.911158 0.656942 0.042 Uiso calc 1 . .
C C11 0.9338(6) 1.0079(9) 0.6736(3) 0.0387(10) Uani d 1 . .
H H11A 0.957185 0.931322 0.620211 0.058 Uiso calc 1 . .
H H11B 1.036659 0.995249 0.720835 0.058 Uiso calc 1 . .
H H11C 0.905624 1.177735 0.661648 0.058 Uiso calc 1 . .
C C12 0.9720(6) 0.5739(8) 0.8859(3) 0.0345(9) Uani d 1 . .
C C13 1.1270(6) 0.4320(13) 0.8800(4) 0.0605(18) Uani d 1 . .
H H13A 1.231157 0.523590 0.905643 0.091 Uiso calc 1 . .
H H13B 1.127680 0.397057 0.818083 0.091 Uiso calc 1 . .
H H13C 1.125416 0.281004 0.912361 0.091 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 0.0441(6) 0.0441(6) 0.0467(6) -0.0063(5) 0.0097(5) 0.0123(5)
F1 0.0204(11) 0.0352(14) 0.0458(14) -0.0082(9) -0.0014(9) 0.0003(11)
O1 0.0236(13) 0.0249(14) 0.0366(15) -0.0006(11) -0.0063(11) -0.0011(11)
O2 0.0284(14) 0.0259(14) 0.0369(15) -0.0028(11) -0.0062(12) -0.0021(12)
O3 0.0246(13) 0.0234(14) 0.0374(15) -0.0009(11) 0.0035(11) -0.0027(12)
O4 0.0407(18) 0.040(2) 0.059(2) -0.0019(15) -0.0109(16) -0.0079(16)
N1 0.0272(17) 0.0273(18) 0.044(2) 0.0064(16) -0.0101(14) -0.0030(16)
C1 0.0214(18) 0.0269(19) 0.0282(19) 0.0005(15) -0.0043(14) 0.0061(15)
C2 0.047(3) 0.023(2) 0.063(3) 0.007(2) -0.024(2) -0.003(2)
C3 0.031(2) 0.023(2) 0.039(2) -0.0033(16) -0.0072(17) 0.0025(16)
C4 0.0220(17) 0.0228(17) 0.033(2) 0.0010(14) -0.0024(15) 0.0008(15)
C5 0.0199(16) 0.0234(17) 0.036(2) 0.0001(15) -0.0007(14) -0.0027(17)
C6 0.0216(17) 0.031(2) 0.0322(19) 0.0010(15) -0.0037(14) -0.0037(16)
C7 0.0283(19) 0.037(2) 0.0278(19) 0.0033(16) -0.0029(16) -0.0010(16)
C8 0.0275(19) 0.027(2) 0.037(2) 0.0023(15) 0.0073(16) 0.0039(16)
C9 0.0158(16) 0.0233(18) 0.041(2) -0.0003(14) -0.0035(15) -0.0026(16)
C10 0.029(2) 0.025(2) 0.049(3) 0.0024(17) 0.0004(18) -0.0005(19)
C11 0.041(2) 0.028(2) 0.048(2) -0.0125(19) 0.0126(19) -0.008(2)
C12 0.030(2) 0.036(2) 0.032(2) -0.0060(17) -0.0048(16) -0.0022(17)
C13 0.025(2) 0.077(4) 0.075(4) -0.002(2) 0.001(2) -0.039(3)
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 '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
C1 O1 C3 . . 109.7(3) ?
C5 O3 C10 . . 114.7(3) ?
C1 N1 H1 . . 130(4) ?
C1 N1 C2 . . 113.7(4) ?
C2 N1 H1 . . 116(4) ?
O2 C1 O1 . . 120.3(4) ?
O2 C1 N1 . . 129.7(4) ?
N1 C1 O1 . . 109.9(3) ?
N1 C2 H2A . . 111.4 ?
N1 C2 H2B . . 111.4 ?
N1 C2 C3 . . 101.6(4) ?
H2A C2 H2B . . 109.3 ?
C3 C2 H2A . . 111.4 ?
C3 C2 H2B . . 111.4 ?
O1 C3 C2 . . 105.0(3) ?
O1 C3 H3 . . 109.0 ?
O1 C3 C4 . . 111.1(3) ?
C2 C3 H3 . . 109.0 ?
C4 C3 C2 . . 113.4(4) ?
C4 C3 H3 . . 109.0 ?
C5 C4 C3 . . 120.7(4) ?
C9 C4 C3 . . 122.9(3) ?
C9 C4 C5 . . 116.5(3) ?
O3 C5 C4 . . 121.1(3) ?
O3 C5 C6 . . 117.8(3) ?
C6 C5 C4 . . 121.0(4) ?
C5 C6 C12 . . 118.9(4) ?
C7 C6 C5 . . 120.1(4) ?
C7 C6 C12 . . 120.9(4) ?
C6 C7 H7 . . 120.1 ?
C6 C7 C8 . . 119.7(4) ?
C8 C7 H7 . . 120.1 ?
C7 C8 Cl1 . . 120.6(3) ?
C9 C8 Cl1 . . 120.2(3) ?
C9 C8 C7 . . 119.2(4) ?
F1 C9 C4 . . 118.2(3) ?
F1 C9 C8 . . 118.4(4) ?
C8 C9 C4 . . 123.3(4) ?
O3 C10 H10A . . 110.2 ?
O3 C10 H10B . . 110.2 ?
O3 C10 C11 . . 107.4(4) ?
H10A C10 H10B . . 108.5 ?
C11 C10 H10A . . 110.2 ?
C11 C10 H10B . . 110.2 ?
C10 C11 H11A . . 109.5 ?
C10 C11 H11B . . 109.5 ?
C10 C11 H11C . . 109.5 ?
H11A C11 H11B . . 109.5 ?
H11A C11 H11C . . 109.5 ?
H11B C11 H11C . . 109.5 ?
O4 C12 C6 . . 120.2(4) ?
O4 C12 C13 . . 123.7(4) ?
C13 C12 C6 . . 116.1(4) ?
C12 C13 H13A . . 109.5 ?
C12 C13 H13B . . 109.5 ?
C12 C13 H13C . . 109.5 ?
H13A C13 H13B . . 109.5 ?
H13A C13 H13C . . 109.5 ?
H13B C13 H13C . . 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
Cl1 C8 . 1.727(4) ?
F1 C9 . 1.361(4) ?
O1 C1 . 1.370(5) ?
O1 C3 . 1.449(5) ?
O2 C1 . 1.211(5) ?
O3 C5 . 1.378(5) ?
O3 C10 . 1.443(5) ?
O4 C12 . 1.217(6) ?
N1 H1 . 0.84(6) ?
N1 C1 . 1.328(6) ?
N1 C2 . 1.443(6) ?
C2 H2A . 0.9900 ?
C2 H2B . 0.9900 ?
C2 C3 . 1.542(6) ?
C3 H3 . 1.0000 ?
C3 C4 . 1.505(5) ?
C4 C5 . 1.408(5) ?
C4 C9 . 1.379(6) ?
C5 C6 . 1.392(6) ?
C6 C7 . 1.380(6) ?
C6 C12 . 1.515(5) ?
C7 H7 . 0.9500 ?
C7 C8 . 1.383(6) ?
C8 C9 . 1.377(6) ?
C10 H10A . 0.9900 ?
C10 H10B . 0.9900 ?
C10 C11 . 1.498(6) ?
C11 H11A . 0.9800 ?
C11 H11B . 0.9800 ?
C11 H11C . 0.9800 ?
C12 C13 . 1.472(7) ?
C13 H13A . 0.9800 ?
C13 H13B . 0.9800 ?
C13 H13C . 0.9800 ?
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 H1 O2 2_556 0.84(6) 2.12(6) 2.923(4) 161(5) 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
Cl1 C8 C9 F1 . . . . 3.0(5) ?
Cl1 C8 C9 C4 . . . . -174.5(3) ?
O1 C3 C4 C5 . . . . 132.4(4) ?
O1 C3 C4 C9 . . . . -47.5(5) ?
O3 C5 C6 C7 . . . . -171.5(4) ?
O3 C5 C6 C12 . . . . 5.1(6) ?
N1 C2 C3 O1 . . . . 2.5(5) ?
N1 C2 C3 C4 . . . . -119.0(4) ?
C1 O1 C3 C2 . . . . -2.1(5) ?
C1 O1 C3 C4 . . . . 120.9(4) ?
C1 N1 C2 C3 . . . . -2.3(6) ?
C2 N1 C1 O1 . . . . 1.1(5) ?
C2 N1 C1 O2 . . . . -178.7(5) ?
C2 C3 C4 C5 . . . . -109.5(4) ?
C2 C3 C4 C9 . . . . 70.5(5) ?
C3 O1 C1 O2 . . . . -179.4(4) ?
C3 O1 C1 N1 . . . . 0.8(4) ?
C3 C4 C5 O3 . . . . -6.6(6) ?
C3 C4 C5 C6 . . . . 177.4(4) ?
C3 C4 C9 F1 . . . . 0.9(6) ?
C3 C4 C9 C8 . . . . 178.4(4) ?
C4 C5 C6 C7 . . . . 4.6(6) ?
C4 C5 C6 C12 . . . . -178.7(4) ?
C5 O3 C10 C11 . . . . 161.8(3) ?
C5 C4 C9 F1 . . . . -179.1(3) ?
C5 C4 C9 C8 . . . . -1.6(6) ?
C5 C6 C7 C8 . . . . -2.3(6) ?
C5 C6 C12 O4 . . . . 90.6(5) ?
C5 C6 C12 C13 . . . . -89.9(6) ?
C6 C7 C8 Cl1 . . . . 176.6(3) ?
C6 C7 C8 C9 . . . . -1.7(6) ?
C7 C6 C12 O4 . . . . -92.8(6) ?
C7 C6 C12 C13 . . . . 86.7(6) ?
C7 C8 C9 F1 . . . . -178.7(4) ?
C7 C8 C9 C4 . . . . 3.8(6) ?
C9 C4 C5 O3 . . . . 173.4(4) ?
C9 C4 C5 C6 . . . . -2.6(6) ?
C10 O3 C5 C4 . . . . 87.1(5) ?
C10 O3 C5 C6 . . . . -96.8(4) ?
C12 C6 C7 C8 . . . . -178.9(4) ?