#------------------------------------------------------------------------------
#$Date: 2012-02-14 12:59:18 +0200 (Tue, 14 Feb 2012) $
#$Revision: 34292 $
#$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/33/2233303.hkl $
#------------------------------------------------------------------------------
#
# 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_2233303_Fobs
loop_
_publ_author_name
'Wang, Dao-Cai'
'Song, Hang'
'Yang, Chang'
'Huang, Wen-Cai'
'Yao, Shun'
_publ_section_title
;
 2-Chloro-<i>N</i>-(4-chloro-3-iodophenyl)-4-(methylsulfonyl)benzamide
;
_journal_coeditor_code           TK5034
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o189
_journal_volume                  68
_journal_year                    2012
_space_group_IT_number           2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                103.862
_cell_angle_beta                 96.452
_cell_angle_gamma                114.949
_cell_length_a                   8.8694
_cell_length_b                   10.3837
_cell_length_c                   10.4288
_exptl_crystal_F_000             456.00
_reflns_d_resolution_high        0.8000
_[local]_cod_data_source_file    tk5034Isup2.hkl
_[local]_cod_data_source_block   I
#BEGIN Tags that were not found in dictionaries:
_shelx_title                     ' 1 in P-1 '
_shelx_refln_list_code           4
_shelx_f_calc_maximum            185.14
_shelx_f_squared_multiplier      1.000
#END Tags that were not found in dictionaries
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_refln_index_h
_refln_index_k
_refln_index_l
_refln_F_squared_calc
_refln_F_squared_meas
_refln_F_squared_sigma
_refln_observed_status
2 0 0 6258.40 6369.60 44.69 o
3 0 0 4007.60 3959.97 37.17 o
4 0 0 1023.96 993.33 20.68 o
5 0 0 308.80 289.88 10.07 o
6 0 0 297.46 291.89 20.49 o
7 0 0 64.98 66.98 6.99 o
8 0 0 336.06 336.74 16.80 o
9 0 0 155.71 146.46 15.76 o
-10 1 0 53.24 60.35 23.70 o
-9 1 0 133.51 127.98 10.97 o
-8 1 0 52.95 48.54 6.61 o
-7 1 0 186.04 184.46 11.12 o
-6 1 0 1712.23 1683.90 33.01 o
-5 1 0 3873.94 3900.67 52.45 o
-4 1 0 383.35 394.05 10.82 o
-3 1 0 1212.95 1239.43 14.17 o
-2 1 0 8082.13 7872.15 53.00 o
1 1 0 1219.08 1406.70 23.50 o
2 1 0 8458.35 8213.05 82.86 o
3 1 0 2068.39 2228.92 40.73 o
4 1 0 774.30 809.37 19.44 o
5 1 0 4.20 12.58 3.57 o
6 1 0 143.94 139.43 9.56 o
7 1 0 131.88 135.92 10.58 o
8 1 0 339.12 370.97 18.31 o
9 1 0 52.32 42.79 6.91 o
-10 2 0 0.67 -5.32 5.32 o
-9 2 0 33.72 37.96 6.21 o
-8 2 0 473.81 507.53 19.92 o
-7 2 0 659.89 651.86 20.85 o
-6 2 0 1.61 6.61 3.67 o
-5 2 0 25.57 32.30 4.17 o
-4 2 0 3321.68 3423.26 36.31 o
-3 2 0 2233.21 2191.04 21.04 o
-2 2 0 67.12 61.48 2.88 o
-1 2 0 4486.53 4544.54 40.49 o
0 2 0 7162.60 7114.72 69.48 o
1 2 0 8962.62 9098.20 87.22 o
2 2 0 3588.78 3722.92 44.79 o
3 2 0 787.10 793.05 24.48 o
4 2 0 1714.12 1709.86 40.53 o
5 2 0 1117.08 1097.82 27.34 o
6 2 0 4.39 8.45 3.16 o
7 2 0 8.97 9.64 5.29 o
8 2 0 17.13 14.88 3.78 o
-10 3 0 43.30 61.95 13.64 o
-9 3 0 655.74 607.22 23.19 o
-8 3 0 0.53 1.71 2.86 o
-7 3 0 163.73 157.78 10.22 o
-6 3 0 1060.06 1074.49 25.28 o
-5 3 0 580.56 529.43 15.15 o
-4 3 0 949.78 938.70 16.74 o
-3 3 0 6112.52 5896.08 59.12 o
-2 3 0 26.65 23.61 2.24 o
-1 3 0 11174.16 10937.08 91.15 o
0 3 0 11588.95 11503.47 94.30 o
1 3 0 721.97 696.20 16.47 o
2 3 0 3394.51 3501.44 52.83 o
3 3 0 2781.05 2677.83 58.13 o
4 3 0 923.41 894.69 33.08 o
5 3 0 892.80 890.84 25.34 o
6 3 0 222.79 228.47 13.57 o
7 3 0 87.68 90.42 9.34 o
8 3 0 21.13 17.73 5.83 o
-10 4 0 90.67 66.71 11.19 o
-9 4 0 3.75 5.93 5.77 o
-8 4 0 52.94 52.18 6.60 o
-7 4 0 1878.89 1862.26 37.69 o
-6 4 0 491.48 499.69 17.03 o
-5 4 0 2367.03 2468.24 40.11 o
-4 4 0 1144.95 1246.48 23.78 o
-3 4 0 5356.04 5317.05 61.45 o
-2 4 0 5101.38 5198.77 59.38 o
-1 4 0 3991.31 4022.84 43.01 o
0 4 0 419.28 483.24 38.91 o
1 4 0 5258.12 5328.44 113.63 o
2 4 0 1150.05 1186.86 26.88 o
3 4 0 1379.23 1386.00 38.75 o
4 4 0 78.68 79.46 10.06 o
5 4 0 0.44 2.07 4.29 o
6 4 0 3.00 1.84 3.21 o
7 4 0 346.20 337.48 18.48 o
-10 5 0 10.19 15.80 6.81 o
-9 5 0 417.03 406.88 19.15 o
-8 5 0 815.67 787.31 25.40 o
-7 5 0 625.22 657.40 21.76 o
-6 5 0 1.89 7.17 5.12 o
-5 5 0 1568.45 1608.22 38.46 o
-4 5 0 953.10 886.32 25.97 o
-3 5 0 3600.89 3665.09 92.79 o
-2 5 0 959.93 1017.21 27.25 o
-1 5 0 1.45 69.42 7.00 o
0 5 0 787.55 737.53 19.08 o
1 5 0 3196.47 3167.13 84.40 o
2 5 0 934.20 949.76 44.37 o
3 5 0 518.31 548.45 25.46 o
4 5 0 142.06 144.12 14.32 o
5 5 0 826.17 770.75 33.80 o
6 5 0 1.30 3.20 6.28 o
-11 6 0 71.27 85.30 13.82 o
-10 6 0 230.97 277.62 22.59 o
-9 6 0 165.95 170.33 12.77 o
-8 6 0 126.38 144.14 12.98 o
-7 6 0 493.53 478.48 24.41 o
-6 6 0 659.75 734.01 41.41 o
-5 6 0 744.33 829.77 27.50 o
-4 6 0 450.98 427.86 38.07 o
-3 6 0 126.25 166.29 11.40 o
-2 6 0 361.72 335.30 16.27 o
-1 6 0 2153.07 2018.74 63.23 o
0 6 0 3545.94 3456.03 55.51 o
1 6 0 3.56 4.72 5.46 o
2 6 0 72.09 74.21 13.18 o
3 6 0 886.73 927.98 64.63 o
4 6 0 230.48 262.77 20.13 o
5 6 0 7.37 9.56 9.30 o
6 6 0 0.03 4.03 3.95 o
-10 7 0 117.55 137.69 22.34 o
-9 7 0 43.18 33.15 7.09 o
-8 7 0 463.98 474.48 37.71 o
-7 7 0 357.17 378.27 32.35 o
-6 7 0 1049.53 1051.33 34.00 o
-5 7 0 75.39 83.80 20.38 o
-4 7 0 95.81 80.45 8.86 o
-3 7 0 1904.76 1875.25 44.98 o
-2 7 0 3786.37 3867.42 70.87 o
-1 7 0 37.00 36.63 9.42 o
0 7 0 125.74 130.39 8.86 o
1 7 0 1351.04 1341.27 58.34 o
2 7 0 603.85 617.13 40.75 o
3 7 0 74.95 62.98 10.00 o
4 7 0 18.52 27.02 7.93 o
5 7 0 46.72 52.04 16.04 o
-10 8 0 77.33 67.09 16.49 o
-9 8 0 106.57 95.82 18.29 o
-8 8 0 387.69 456.72 24.57 o
-7 8 0 211.82 202.19 15.79 o
-6 8 0 231.01 214.30 15.70 o
-5 8 0 425.55 404.23 21.08 o
-4 8 0 1788.71 1800.96 46.75 o
-3 8 0 77.33 63.23 8.61 o
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-1 8 0 318.75 329.52 15.19 o
0 8 0 763.70 764.03 23.55 o
1 8 0 147.11 140.33 19.90 o
2 8 0 445.30 369.24 33.68 o
3 8 0 2.65 6.42 5.91 o
4 8 0 256.77 265.09 22.92 o
-10 9 0 493.51 482.28 43.84 o
-9 9 0 101.30 103.58 12.76 o
-8 9 0 270.17 208.60 17.04 o
-7 9 0 333.46 357.92 21.80 o
-6 9 0 545.09 558.48 26.71 o
-5 9 0 206.54 198.68 26.39 o
-4 9 0 0.43 5.04 5.21 o
-3 9 0 71.86 68.62 14.70 o
-2 9 0 486.20 453.15 33.29 o
-1 9 0 482.87 496.99 36.26 o
0 9 0 432.46 421.27 34.79 o
1 9 0 97.95 104.49 18.53 o
2 9 0 435.73 467.08 40.40 o
3 9 0 0.54 8.06 6.16 o
-9 10 0 19.04 31.58 11.97 o
-8 10 0 337.35 339.32 34.40 o
-7 10 0 322.60 330.78 28.92 o
-6 10 0 11.63 28.59 6.52 o
-5 10 0 41.45 25.89 6.43 o
-4 10 0 237.66 247.45 20.50 o
-3 10 0 567.38 587.22 39.62 o
-2 10 0 469.48 460.27 36.13 o
-1 10 0 35.33 36.27 11.56 o
0 10 0 313.19 358.86 34.31 o
1 10 0 154.90 183.96 25.87 o
-9 11 0 222.71 201.39 29.50 o
-8 11 0 58.47 117.57 22.21 o
-7 11 0 22.50 37.75 8.85 o
-6 11 0 115.54 115.18 13.67 o
-5 11 0 476.67 493.14 30.76 o
-4 11 0 98.29 90.31 16.72 o
-3 11 0 24.36 23.67 10.29 o
-2 11 0 24.85 80.39 17.15 o
-1 11 0 22.61 34.31 10.90 o
0 11 0 20.83 12.99 10.66 o
-7 12 0 221.87 221.65 19.83 o
-6 12 0 48.36 53.27 10.21 o
-5 12 0 1.66 7.52 6.75 o
-4 12 0 31.30 29.95 11.16 o
-3 12 0 16.70 12.28 8.23 o
-2 12 0 9.11 11.66 6.17 o
2 -12 1 0.90 1.60 5.63 o
3 -12 1 335.77 341.39 34.23 o
4 -12 1 155.10 149.16 22.49 o
5 -12 1 43.46 46.25 12.81 o
6 -12 1 4.18 9.24 6.35 o
7 -12 1 33.53 31.18 11.74 o
8 -12 1 67.39 78.34 12.25 o
0 -11 1 8.32 9.57 7.55 o
1 -11 1 44.16 27.55 10.87 o
2 -11 1 47.80 27.50 9.74 o
3 -11 1 281.48 297.68 30.24 o
4 -11 1 249.27 264.11 28.09 o
5 -11 1 65.46 61.37 10.54 o
6 -11 1 306.93 320.36 27.77 o
7 -11 1 353.97 376.15 24.86 o
8 -11 1 31.29 32.44 7.79 o
9 -11 1 11.77 29.71 12.17 o
-2 -10 1 66.00 33.95 12.18 o
-1 -10 1 65.04 48.97 13.82 o
0 -10 1 225.68 204.82 26.10 o
1 -10 1 304.85 296.23 29.83 o
2 -10 1 807.62 794.23 48.14 o
3 -10 1 10.43 7.00 5.40 o
4 -10 1 429.76 447.44 25.33 o
5 -10 1 874.36 836.95 55.01 o
6 -10 1 199.33 189.38 22.27 o
7 -10 1 21.79 24.53 6.59 o
8 -10 1 59.45 76.31 11.60 o
9 -10 1 147.92 152.83 16.23 o
-3 -9 1 8.33 0.31 5.42 o
-2 -9 1 5.49 -1.49 6.06 o
-1 -9 1 19.71 10.27 7.01 o
0 -9 1 1234.78 1311.81 62.54 o
1 -9 1 108.44 105.41 16.75 o
2 -9 1 791.79 698.16 41.99 o
3 -9 1 809.21 787.85 43.87 o
4 -9 1 843.34 845.06 42.40 o
5 -9 1 0.80 4.61 4.62 o
6 -9 1 0.87 3.13 3.71 o
7 -9 1 266.03 274.76 19.57 o
8 -9 1 365.23 342.29 37.60 o
9 -9 1 99.88 70.37 11.16 o
10 -9 1 16.47 3.04 6.70 o
-4 -8 1 0.62 5.96 4.99 o
-3 -8 1 224.19 236.52 19.74 o
-2 -8 1 1108.93 1094.18 57.99 o
-1 -8 1 0.53 -5.26 5.26 o
0 -8 1 932.79 958.48 49.47 o
1 -8 1 55.76 57.70 5.75 o
2 -8 1 1028.52 1001.50 47.83 o
3 -8 1 399.46 368.05 21.22 o
4 -8 1 218.59 222.23 16.27 o
5 -8 1 257.84 258.99 17.06 o
6 -8 1 1525.55 1513.50 44.21 o
7 -8 1 321.19 321.74 20.32 o
8 -8 1 37.72 29.46 9.94 o
9 -8 1 97.90 94.45 18.27 o
10 -8 1 184.50 190.73 26.77 o
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-4 -7 1 124.56 137.54 15.01 o
-3 -7 1 14.90 5.37 4.51 o
-2 -7 1 18.70 21.44 8.84 o
-1 -7 1 371.13 372.25 29.14 o
0 -7 1 1369.12 1381.99 28.52 o
1 -7 1 3749.80 3650.23 97.39 o
2 -7 1 213.19 207.37 19.40 o
3 -7 1 574.22 570.60 23.38 o
4 -7 1 5071.06 5048.55 85.47 o
5 -7 1 1570.60 1477.81 40.94 o
6 -7 1 150.00 128.71 17.78 o
7 -7 1 107.31 126.95 12.51 o
8 -7 1 354.32 376.59 22.15 o
9 -7 1 172.75 177.99 15.91 o
10 -7 1 130.12 107.46 19.83 o
-6 -6 1 111.33 118.34 11.47 o
-5 -6 1 193.77 208.14 18.52 o
-4 -6 1 40.06 54.91 9.41 o
-3 -6 1 1.14 3.76 7.76 o
-2 -6 1 1514.68 1542.10 61.15 o
-1 -6 1 2328.48 2223.77 71.95 o
0 -6 1 1338.24 1328.32 26.25 o
1 -6 1 328.60 351.93 23.89 o
2 -6 1 4997.69 5094.58 81.25 o
3 -6 1 4931.25 4880.95 106.43 o
4 -6 1 206.32 193.03 12.72 o
5 -6 1 173.95 169.06 18.40 o
6 -6 1 417.27 463.23 22.95 o
7 -6 1 362.02 390.27 20.84 o
8 -6 1 348.08 318.82 16.68 o
9 -6 1 192.28 205.38 16.64 o
10 -6 1 12.93 24.39 5.73 o
-7 -5 1 173.01 185.09 14.18 o
-6 -5 1 17.55 26.17 5.93 o
-5 -5 1 166.04 160.46 12.42 o
-4 -5 1 93.67 87.01 10.92 o
-3 -5 1 3909.13 3803.05 57.42 o
-2 -5 1 398.77 415.68 28.41 o
-1 -5 1 76.64 88.15 12.20 o
0 -5 1 940.37 934.11 19.34 o
1 -5 1 647.96 629.92 29.62 o
2 -5 1 2655.75 2665.22 49.14 o
3 -5 1 1524.67 1488.33 34.59 o
4 -5 1 199.28 188.18 11.94 o
5 -5 1 3636.32 3678.51 65.94 o
6 -5 1 677.01 670.67 21.12 o
7 -5 1 475.18 480.29 18.72 o
8 -5 1 46.37 44.46 6.45 o
9 -5 1 34.62 23.64 7.19 o
10 -5 1 100.14 99.06 10.06 o
-7 -4 1 0.54 7.12 3.90 o
-6 -4 1 300.70 325.64 17.05 o
-5 -4 1 853.81 916.38 27.72 o
-4 -4 1 467.98 428.90 21.80 o
-3 -4 1 76.23 75.05 5.57 o
-2 -4 1 11.39 25.22 3.45 o
-1 -4 1 1241.40 1306.97 44.61 o
0 -4 1 2709.84 2694.25 38.30 o
1 -4 1 7167.96 7183.60 67.31 o
2 -4 1 441.97 451.24 11.30 o
3 -4 1 4280.95 4287.05 46.26 o
4 -4 1 2549.26 2550.11 39.41 o
5 -4 1 3399.81 3441.82 50.14 o
6 -4 1 0.66 2.65 2.87 o
7 -4 1 1769.78 1879.28 40.81 o
8 -4 1 166.50 185.65 12.23 o
9 -4 1 149.40 173.21 12.60 o
10 -4 1 0.97 0.50 2.99 o
-8 -3 1 0.63 2.36 4.29 o
-7 -3 1 691.54 681.97 25.02 o
-6 -3 1 556.27 539.11 20.64 o
-5 -3 1 93.48 96.22 7.09 o
-4 -3 1 1.44 6.86 4.45 o
-3 -3 1 1616.30 1625.54 43.94 o
-2 -3 1 1172.00 1117.02 19.48 o
-1 -3 1 5674.04 5743.20 59.51 o
0 -3 1 1965.55 2005.50 28.75 o
1 -3 1 3247.39 3236.85 34.02 o
2 -3 1 22155.38 20684.05 146.26 o
3 -3 1 6568.25 6314.80 48.68 o
4 -3 1 5.59 6.39 1.83 o
5 -3 1 2076.26 2114.48 36.85 o
6 -3 1 157.40 161.07 9.59 o
7 -3 1 1338.46 1302.42 30.83 o
8 -3 1 271.13 272.71 14.67 o
9 -3 1 9.37 19.49 5.27 o
10 -3 1 14.80 20.91 5.23 o
-9 -2 1 58.90 60.92 19.08 o
-8 -2 1 152.89 156.88 12.73 o
-7 -2 1 466.19 476.45 19.95 o
-6 -2 1 297.67 283.40 14.13 o
-5 -2 1 1350.14 1420.42 30.60 o
-4 -2 1 2518.97 2463.11 50.28 o
-3 -2 1 2097.99 2155.85 42.31 o
-2 -2 1 1174.49 1148.50 21.08 o
-1 -2 1 2742.60 2828.98 42.60 o
0 -2 1 64.47 63.84 4.32 o
1 -2 1 9156.24 9201.64 75.46 o
2 -2 1 34277.52 28991.91 180.41 o
3 -2 1 212.15 248.92 5.94 o
4 -2 1 1157.47 1212.45 17.77 o
5 -2 1 2479.81 2471.17 38.91 o
6 -2 1 1700.20 1688.54 33.15 o
7 -2 1 20.45 18.64 3.95 o
8 -2 1 1.50 22.15 5.36 o
9 -2 1 105.22 107.78 12.42 o
10 -2 1 61.12 61.34 16.20 o
-9 -1 1 21.49 24.31 5.66 o
-8 -1 1 219.95 212.75 13.69 o
-7 -1 1 28.01 37.36 4.85 o
-6 -1 1 1195.34 1207.56 28.67 o
-5 -1 1 2478.97 2492.96 40.70 o
-4 -1 1 1173.55 1186.25 23.65 o
-3 -1 1 98.58 118.22 5.43 o
-2 -1 1 1851.29 2003.09 26.10 o
-1 -1 1 554.73 537.37 9.37 o
1 -1 1 349.67 392.49 5.05 o
2 -1 1 5945.22 6211.54 43.52 o
3 -1 1 2918.90 2765.71 24.81 o
4 -1 1 9439.17 9366.11 104.48 o
5 -1 1 555.10 614.45 17.58 o
6 -1 1 259.33 243.46 11.97 o
7 -1 1 716.37 732.71 22.92 o
8 -1 1 112.43 123.60 10.23 o
9 -1 1 9.86 4.95 3.57 o
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-8 0 1 257.78 262.56 14.54 o
-7 0 1 566.62 542.74 20.89 o
-6 0 1 826.38 798.14 18.95 o
-5 0 1 28.12 39.96 3.86 o
-4 0 1 2517.52 2595.72 36.87 o
-3 0 1 337.21 357.17 7.68 o
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-1 0 1 797.40 799.39 19.37 o
1 0 1 2134.30 2178.65 21.70 o
2 0 1 33595.00 29287.65 199.75 o
3 0 1 462.13 428.48 10.03 o
4 0 1 161.16 154.79 6.48 o
5 0 1 324.74 312.54 10.51 o
6 0 1 996.36 1032.48 26.04 o
7 0 1 305.77 296.67 14.78 o
8 0 1 5.45 6.70 5.56 o
9 0 1 48.20 54.42 10.00 o
-10 1 1 162.40 139.50 15.69 o
-9 1 1 53.17 46.58 6.78 o
-8 1 1 476.47 450.51 18.91 o
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-6 1 1 230.49 252.72 11.48 o
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-3 1 1 4464.55 4487.54 34.68 o
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0 1 1 14339.84 13113.89 351.36 o
1 1 1 83.16 131.28 5.07 o
2 1 1 3213.85 3493.09 36.85 o
3 1 1 69.37 87.13 7.37 o
4 1 1 3828.80 3874.03 51.88 o
5 1 1 2118.20 2127.83 37.84 o
6 1 1 506.28 550.10 16.14 o
7 1 1 27.25 44.46 5.19 o
8 1 1 340.95 322.43 17.23 o
9 1 1 35.32 20.20 6.46 o
-10 2 1 136.26 145.72 15.78 o
-9 2 1 607.78 643.68 23.63 o
-8 2 1 0.46 13.43 4.63 o
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-6 2 1 3360.59 3380.22 49.57 o
-5 2 1 5380.91 5258.81 54.10 o
-4 2 1 13.33 13.64 2.43 o
-3 2 1 1999.26 2113.33 20.10 o
-2 2 1 9765.70 9458.11 71.44 o
-1 2 1 4676.03 4703.18 50.82 o
0 2 1 969.41 1070.12 12.68 o
1 2 1 4338.93 4453.11 42.47 o
2 2 1 1942.65 1941.23 35.65 o
3 2 1 3045.03 3192.37 57.48 o
4 2 1 959.25 1010.95 31.21 o
5 2 1 193.09 198.52 11.02 o
6 2 1 89.04 104.88 8.93 o
7 2 1 82.62 90.36 7.45 o
8 2 1 28.10 33.29 8.63 o
-10 3 1 10.39 17.83 7.36 o
-9 3 1 17.48 17.62 4.36 o
-8 3 1 336.75 346.74 17.37 o
-7 3 1 2776.72 2613.33 54.29 o
-6 3 1 214.52 198.96 8.16 o
-5 3 1 6.67 6.98 1.57 o
-4 3 1 3277.41 3374.87 37.14 o
-3 3 1 1149.73 1037.49 22.82 o
-2 3 1 903.65 921.39 23.70 o
-1 3 1 2451.30 2445.88 27.64 o
0 3 1 8.40 8.88 2.15 o
1 3 1 1520.16 1400.94 19.51 o
2 3 1 1754.70 1596.11 41.77 o
3 3 1 1976.21 2037.93 37.84 o
4 3 1 457.66 470.08 22.10 o
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