#------------------------------------------------------------------------------
#$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $
#$Revision: 26025 $
#$URL: file:///home/coder/svn-repositories/cod/hkl/2/2012160.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_2012160_Fobs
loop_
_publ_author_name
'McWilliam, Susan A.'
'Skakle, Janet M. S.'
'Low, John N.'
'Wardell, James L.'
'Garden, Simon J.'
'Pinto, Angelo C.'
'Torres, Jose C.'
'Glidewell, Christopher'
_publ_section_title
;
 Triclinic and orthorhombic polymorphs of 2-iodo-4-nitroaniline:
 interplay of hydrogen bonds, nitro···I
 interactions and aromatic \p--\p-stacking interactions
;
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              942
_journal_page_last               945
_journal_volume                  57
_journal_year                    2001
_space_group_IT_number           61
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_cell_angle_alpha                90.000
_cell_angle_beta                 90.000
_cell_angle_gamma                90.000
_cell_length_a                   7.4215
_cell_length_b                   12.6755
_cell_length_c                   16.4638
_exptl_crystal_F_000             992.00
_reflns_d_resolution_high        0.6872
_[local]_cod_data_source_file    sk1480Ibsup3.hkl
_[local]_cod_data_source_block   Ib
#BEGIN Tags that were not found in dictionaries:
_shelx_title                     '  js115'
_shelx_refln_list_code           4
_shelx_f_calc_maximum            360.35
_shelx_f_squared_multiplier      1.000
#END Tags that were not found in dictionaries
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, 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 32323.87 41531.75 460.61 o
4 0 0 36804.18 44407.28 614.15 o
6 0 0 27372.36 31457.53 655.82 o
8 0 0 2929.02 3031.20 199.41 o
2 1 0 129849.55 198277.02 3332.85 o
4 1 0 72584.25 84754.97 2672.64 o
6 1 0 44.84 -157.92 157.92 o
8 1 0 4982.93 4475.82 178.23 o
0 2 0 3471.15 3416.84 69.74 o
2 2 0 27954.66 34898.75 917.47 o
4 2 0 508.94 3026.04 214.95 o
6 2 0 8690.24 9423.88 275.11 o
8 2 0 467.88 632.80 161.04 o
2 3 0 235.97 276.62 58.34 o
4 3 0 4309.34 10548.22 426.44 o
6 3 0 1493.07 1717.17 125.60 o
8 3 0 250.28 342.13 128.80 o
10 3 0 47.45 -232.50 353.14 o
0 4 0 39158.64 44598.82 1676.84 o
2 4 0 6167.11 6097.85 115.35 o
4 4 0 3797.90 4567.93 123.09 o
6 4 0 7492.84 7840.60 190.80 o
8 4 0 188.68 109.14 117.85 o
10 4 0 339.09 541.77 364.10 o
2 5 0 41262.31 40109.34 1555.35 o
4 5 0 8626.64 9588.66 213.32 o
6 5 0 168.28 140.02 86.35 o
8 5 0 1912.10 1482.99 187.09 o
10 5 0 985.86 943.16 438.68 o
0 6 0 20549.64 26333.84 1468.47 o
2 6 0 10131.95 9915.19 324.41 o
4 6 0 3588.75 3673.67 183.99 o
6 6 0 7390.33 7301.83 187.47 o
8 6 0 942.05 1001.19 194.11 o
2 7 0 7026.98 6075.77 160.19 o
4 7 0 9029.79 9756.65 205.79 o
6 7 0 91.58 147.32 96.56 o
8 7 0 1083.21 877.56 298.30 o
0 8 0 9557.28 13154.65 350.94 o
2 8 0 556.32 477.55 93.12 o
4 8 0 621.68 645.66 103.27 o
6 8 0 1012.65 1067.42 113.18 o
8 8 0 111.36 -62.27 157.44 o
2 9 0 310.07 167.18 112.88 o
4 9 0 40.12 261.89 94.75 o
6 9 0 123.01 -96.49 96.49 o
8 9 0 25.25 78.67 163.87 o
0 10 0 2244.23 3430.26 329.01 o
2 10 0 375.43 137.11 114.54 o
4 10 0 250.32 358.22 101.62 o
6 10 0 484.30 302.33 110.30 o
8 10 0 32.76 53.89 173.19 o
2 11 0 4274.04 4248.24 185.07 o
4 11 0 1903.83 1871.78 145.24 o
6 11 0 96.57 42.12 127.89 o
8 11 0 150.80 127.22 219.34 o
0 12 0 5945.06 9082.81 460.61 o
2 12 0 666.79 552.01 131.53 o
4 12 0 630.25 704.32 152.58 o
6 12 0 913.40 969.47 230.57 o
2 13 0 774.42 1102.86 148.69 o
4 13 0 1006.07 1378.55 169.80 o
6 13 0 4.86 -71.67 190.14 o
0 14 0 148.18 302.69 243.47 o
2 14 0 156.04 112.32 132.12 o
4 14 0 19.29 17.37 135.48 o
6 14 0 61.36 187.31 207.60 o
2 15 0 13.67 -13.63 192.98 o
4 15 0 18.88 -113.06 149.06 o
0 16 0 90.98 131.60 274.17 o
2 16 0 3.38 -5.64 188.93 o
4 16 0 24.18 14.44 209.10 o
2 17 0 75.10 336.21 223.42 o
1 1 1 2939.40 3446.01 83.27 o
2 1 1 66626.05 98479.14 1983.11 o
3 1 1 2355.18 3052.29 119.15 o
4 1 1 750.41 13598.04 5307.91 o
5 1 1 896.42 1175.26 95.46 o
6 1 1 7.68 -71.99 71.99 o
7 1 1 172.92 169.25 67.85 o
8 1 1 549.87 777.93 94.67 o
9 1 1 367.83 482.56 165.86 o
0 2 1 47094.73 41902.50 1420.53 o
1 2 1 17118.62 18651.19 389.93 o
2 2 1 28261.31 35416.22 524.84 o
3 2 1 137.69 173.23 36.19 o
4 2 1 8319.47 10007.82 112.17 o
5 2 1 7978.85 8161.25 117.77 o
6 2 1 9571.35 10545.28 158.07 o
7 2 1 2595.51 3000.90 169.24 o
8 2 1 57.37 124.78 82.41 o
9 2 1 10.34 97.09 133.55 o
1 3 1 14343.46 14275.79 349.32 o
2 3 1 17597.37 19085.42 394.33 o
3 3 1 35425.74 42260.60 512.44 o
4 3 1 20548.14 23513.87 641.77 o
5 3 1 4180.66 4635.28 92.15 o
6 3 1 11.15 -16.23 61.56 o
7 3 1 1190.06 1259.85 81.41 o
8 3 1 1999.51 2058.93 110.44 o
9 3 1 1419.07 1337.13 156.08 o
10 3 1 298.65 787.43 403.58 o
0 4 1 42522.57 40250.29 1602.78 o
1 4 1 43899.48 45038.43 508.40 o
2 4 1 744.85 831.37 45.91 o
3 4 1 33.94 42.36 40.10 o
4 4 1 813.74 1206.30 145.96 o
5 4 1 9180.66 10280.80 136.65 o
6 4 1 1553.77 1806.64 81.42 o
7 4 1 4092.35 4331.36 230.08 o
8 4 1 1180.08 1284.13 98.91 o
9 4 1 1.57 -128.83 139.68 o
10 4 1 20.66 -118.24 265.01 o
1 5 1 3529.65 3083.38 80.57 o
2 5 1 700.99 592.21 44.25 o
3 5 1 13490.31 14928.27 368.16 o
4 5 1 1550.93 2888.59 304.19 o
5 5 1 1563.05 1664.04 80.73 o
6 5 1 49.04 114.59 60.69 o
7 5 1 415.96 418.10 80.11 o
8 5 1 1.13 39.28 90.33 o
9 5 1 468.87 455.51 157.13 o
10 5 1 110.12 33.61 299.40 o
0 6 1 1582.82 1692.75 115.87 o
1 6 1 125.94 98.88 35.65 o
2 6 1 278.08 242.46 35.02 o
3 6 1 0.15 13.99 48.45 o
4 6 1 181.87 604.14 83.36 o
5 6 1 91.54 130.67 70.17 o
6 6 1 25.46 88.92 65.82 o
7 6 1 27.95 76.25 74.71 o
8 6 1 18.35 42.14 90.23 o
9 6 1 3.33 34.99 130.26 o
1 7 1 1237.41 1123.38 51.77 o
2 7 1 252.46 225.53 41.00 o
3 7 1 5343.58 6064.97 284.28 o
4 7 1 1291.57 2163.17 363.66 o
5 7 1 505.41 585.08 75.82 o
6 7 1 3.96 9.06 65.57 o
7 7 1 178.37 168.56 79.05 o
8 7 1 48.99 93.36 97.16 o
9 7 1 119.41 232.33 126.23 o
0 8 1 1897.26 1593.78 92.80 o
1 8 1 13785.21 14342.41 214.94 o
2 8 1 749.39 666.55 62.54 o
3 8 1 0.39 -38.70 66.34 o
4 8 1 77.55 194.17 68.80 o
5 8 1 3349.85 3234.85 103.51 o
6 8 1 1083.64 1038.96 79.22 o
7 8 1 1282.28 1267.59 103.37 o
8 8 1 186.45 122.23 102.40 o
9 8 1 0.32 19.81 121.78 o
1 9 1 3965.18 3958.51 94.25 o
2 9 1 2781.34 2207.22 140.23 o
3 9 1 9802.43 9688.52 211.95 o
4 9 1 1072.74 1089.00 79.65 o
5 9 1 1490.38 1408.55 84.88 o
6 9 1 1.70 -39.24 72.97 o
7 9 1 319.37 283.97 102.00 o
8 9 1 212.26 308.45 123.31 o
9 9 1 494.97 425.79 159.55 o
0 10 1 2514.32 3221.98 126.42 o
1 10 1 5826.60 6578.59 117.71 o
2 10 1 560.72 508.79 88.07 o
3 10 1 54.59 31.03 77.72 o
4 10 1 807.99 891.48 82.24 o
5 10 1 1964.01 2021.13 98.26 o
6 10 1 318.09 294.21 84.22 o
7 10 1 806.33 757.57 116.79 o
8 10 1 0.43 27.10 125.05 o
9 10 1 6.78 -94.32 247.85 o
1 11 1 604.39 676.74 89.19 o
2 11 1 463.08 404.57 90.03 o
3 11 1 1644.88 1960.40 111.98 o
4 11 1 106.34 391.49 94.08 o
5 11 1 296.33 293.03 80.93 o
6 11 1 0.02 -10.38 82.96 o
7 11 1 32.88 -56.33 108.24 o
8 11 1 36.26 -89.98 142.70 o
0 12 1 45.00 -103.95 103.95 o
1 12 1 181.18 39.22 83.17 o
2 12 1 0.05 -80.75 80.75 o
3 12 1 2.14 11.80 83.26 o
4 12 1 56.68 50.25 84.72 o
5 12 1 18.47 -0.85 94.73 o
6 12 1 12.80 68.09 107.75 o
7 12 1 24.27 8.90 119.70 o
1 13 1 63.47 -33.62 83.32 o
2 13 1 274.28 298.62 91.60 o
3 13 1 83.15 198.15 98.73 o
4 13 1 18.63 134.24 95.37 o
5 13 1 5.23 -16.39 110.05 o
6 13 1 0.95 -57.21 116.06 o
7 13 1 13.90 89.93 221.53 o
0 14 1 98.40 147.69 171.82 o
1 14 1 404.73 503.82 129.38 o
2 14 1 123.63 34.90 94.23 o
3 14 1 0.69 1.92 93.99 o
4 14 1 28.86 91.30 103.59 o
5 14 1 200.24 239.47 127.47 o
6 14 1 125.69 18.54 139.90 o
1 15 1 133.96 197.89 128.23 o
2 15 1 91.15 246.73 122.49 o
3 15 1 454.96 600.66 112.97 o
4 15 1 60.45 50.60 122.05 o
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0 16 1 148.59 311.71 207.55 o
1 16 1 228.64 355.33 143.89 o
2 16 1 0.28 104.19 141.27 o
3 16 1 0.15 38.65 135.43 o
4 16 1 0.39 245.27 160.83 o
5 16 1 83.47 -126.95 229.44 o
1 17 1 13.40 181.42 143.66 o
2 17 1 0.14 90.76 147.06 o
3 17 1 46.32 475.17 251.97 o
0 0 2 7474.36 6468.23 300.87 o
1 0 2 36601.88 45070.43 819.33 o
2 0 2 19814.67 26235.54 495.68 o
3 0 2 215.19 350.58 62.11 o
4 0 2 734.27 684.30 87.48 o
5 0 2 10123.04 11392.99 405.19 o
6 0 2 6054.63 5704.06 186.18 o
7 0 2 5791.12 5997.34 357.38 o
8 0 2 364.03 800.56 214.32 o
9 0 2 4.17 446.03 229.21 o
10 0 2 3.46 -289.53 289.53 o
1 1 2 6815.33 7624.45 187.71 o
2 1 2 16335.56 20824.61 401.03 o
3 1 2 28681.09 33604.15 471.49 o
4 1 2 5628.22 6966.56 193.40 o
5 1 2 3195.24 3608.10 102.13 o
6 1 2 185.65 165.49 69.93 o
7 1 2 1171.89 1268.17 77.57 o
8 1 2 407.18 1198.96 164.30 o
9 1 2 1276.18 1238.26 158.54 o
10 1 2 220.21 86.12 215.54 o
0 2 2 24781.03 20694.53 627.76 o
1 2 2 12390.92 11692.41 133.40 o
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3 2 2 0.59 -9.38 31.80 o
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5 2 2 5101.71 5619.43 116.76 o
6 2 2 332.89 536.42 74.36 o
7 2 2 1215.09 1251.64 91.57 o
8 2 2 119.79 258.97 93.44 o
9 2 2 1.67 -132.31 132.31 o
1 3 2 1489.03 1597.11 70.53 o
2 3 2 123.23 158.74 29.84 o
3 3 2 0.29 69.14 34.47 o
4 3 2 482.15 636.08 153.54 o
5 3 2 20.16 13.08 49.32 o
6 3 2 220.47 187.68 60.59 o
7 3 2 13.28 50.35 71.32 o
8 3 2 34.26 -54.65 86.81 o
9 3 2 44.84 90.53 138.42 o
10 3 2 25.48 175.47 388.23 o
0 4 2 2685.61 2385.41 99.09 o
1 4 2 10778.65 10379.45 408.64 o
2 4 2 441.38 457.39 33.17 o
3 4 2 1.66 23.70 35.48 o
4 4 2 395.20 484.72 64.86 o
5 4 2 1884.73 2084.79 67.53 o
6 4 2 191.36 290.31 64.24 o
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8 4 2 63.09 -11.82 85.46 o
9 4 2 1.00 -2.45 124.07 o
10 4 2 1.58 -46.75 197.84 o
1 5 2 11489.01 10479.29 225.36 o
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3 5 2 22597.82 23745.90 425.84 o
4 5 2 3250.57 3620.75 103.47 o
5 5 2 3286.73 3529.64 91.07 o
6 5 2 70.70 8.75 62.08 o
7 5 2 671.25 682.68 85.06 o
8 5 2 386.76 419.89 95.35 o
9 5 2 945.07 699.81 136.00 o
10 5 2 12.56 118.60 178.23 o
0 6 2 7889.06 7208.44 252.52 o
1 6 2 34965.80 34533.61 427.23 o
2 6 2 724.03 833.51 44.73 o
3 6 2 232.51 208.02 43.79 o
4 6 2 1132.21 1147.53 70.76 o
5 6 2 10535.29 10622.93 208.19 o
6 6 2 1439.93 1477.29 84.79 o
7 6 2 3308.06 3285.04 140.32 o
8 6 2 74.17 191.03 91.94 o
9 6 2 6.31 33.36 130.45 o
10 6 2 92.74 -223.73 223.73 o
1 7 2 7913.09 8068.99 221.81 o
2 7 2 3956.62 3842.25 207.46 o
3 7 2 19810.10 19358.39 268.40 o
4 7 2 1263.18 1263.08 76.94 o
5 7 2 2624.00 2543.74 94.88 o
6 7 2 7.84 -22.97 67.49 o
7 7 2 540.55 350.37 86.72 o
8 7 2 182.03 356.82 101.38 o
9 7 2 827.23 826.28 215.73 o
0 8 2 940.12 867.59 85.45 o
1 8 2 7763.30 7961.99 222.97 o
2 8 2 528.69 416.04 53.24 o
3 8 2 4.29 -21.62 67.55 o
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5 8 2 1628.14 1734.62 99.72 o
6 8 2 374.68 303.06 80.62 o
7 8 2 1046.51 995.02 108.28 o
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9 8 2 7.85 145.82 166.72 o
1 9 2 9.85 21.23 54.39 o
2 9 2 10.52 -33.53 52.76 o
3 9 2 404.90 433.17 83.27 o
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5 9 2 121.72 175.35 69.75 o
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7 9 2 0.68 -60.31 85.41 o
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9 9 2 15.13 -125.02 199.60 o
0 10 2 486.34 440.13 93.63 o
1 10 2 653.25 596.13 76.56 o
2 10 2 77.78 10.77 83.16 o
3 10 2 1.70 -73.03 73.03 o
4 10 2 77.65 152.53 74.28 o
5 10 2 296.69 315.41 75.20 o
6 10 2 89.04 40.61 84.31 o
7 10 2 98.53 16.06 95.75 o
8 10 2 2.74 -61.49 116.92 o
9 10 2 1.48 182.05 221.53 o
1 11 2 606.16 680.97 84.87 o
2 11 2 442.08 456.20 88.66 o
3 11 2 2461.64 2276.86 104.22 o
4 11 2 440.26 482.93 85.94 o
5 11 2 295.64 199.46 83.10 o
6 11 2 29.62 55.68 92.43 o
7 11 2 114.36 228.31 111.24 o
8 11 2 94.06 187.26 160.83 o
0 12 2 679.21 749.44 118.00 o
1 12 2 2790.87 3280.37 124.70 o
2 12 2 333.25 342.03 86.15 o
3 12 2 1.66 -27.22 85.22 o
4 12 2 75.01 86.56 85.57 o
5 12 2 906.41 1131.86 113.47 o
6 12 2 234.56 456.32 105.12 o
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1 13 2 544.77 900.69 111.04 o
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3 13 2 1521.89 1975.36 122.14 o
4 13 2 129.43 218.27 99.51 o
5 13 2 230.85 167.74 105.45 o
6 13 2 1.22 5.82 107.64 o
7 13 2 74.41 34.67 217.15 o
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4 14 2 13.88 0.21 125.87 o
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5 15 2 8.75 34.29 124.49 o
0 16 2 13.40 143.50 178.89 o
1 16 2 31.35 212.77 139.24 o
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3 16 2 1.28 93.56 139.20 o
4 16 2 1.57 141.10 192.68 o
5 16 2 18.98 470.67 237.87 o
1 17 2 44.33 281.65 155.57 o
2 17 2 28.00 105.67 150.12 o
3 17 2 92.21 46.06 274.17 o
1 1 3 1170.34 1318.47 39.23 o
2 1 3 18913.04 21492.55 662.18 o
3 1 3 462.57 473.50 61.70 o
4 1 3 11865.74 14296.80 266.81 o
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6 1 3 33.45 -24.71 65.81 o
7 1 3 1.42 -35.01 70.27 o
8 1 3 1045.17 1099.44 139.99 o
9 1 3 12.11 150.62 134.04 o
10 1 3 226.78 216.54 212.00 o
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1 2 3 2064.77 1862.23 35.28 o
2 2 3 21430.92 23734.89 264.69 o
3 2 3 36.47 47.96 28.07 o
4 2 3 7995.41 8202.68 147.50 o
5 2 3 481.68 505.13 54.04 o
6 2 3 12734.07 13301.07 178.54 o
7 2 3 39.11 152.10 77.26 o
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9 2 3 0.64 -37.41 114.01 o
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1 3 3 323.46 304.19 30.04 o
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3 3 3 653.30 752.24 35.57 o
4 3 3 32828.70 37191.09 406.73 o
5 3 3 37.56 18.44 48.49 o
6 3 3 31.83 -29.80 64.40 o
7 3 3 33.97 -1.56 81.87 o
8 3 3 3061.24 2824.56 150.26 o
9 3 3 13.41 9.65 112.58 o
10 3 3 947.82 898.20 188.49 o
0 4 3 73363.89 74302.02 430.24 o
1 4 3 28.68 51.07 31.27 o
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3 4 3 31.35 29.17 34.05 o
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6 5 3 20.14 -59.26 66.98 o
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10 5 3 197.38 71.53 171.42 o
0 6 3 769.14 712.12 134.24 o
1 6 3 123.21 50.41 40.32 o
2 6 3 267.44 192.56 42.72 o
3 6 3 0.06 -15.79 41.76 o
4 6 3 14.03 -17.43 56.39 o
5 6 3 43.60 88.47 81.78 o
6 6 3 38.39 -35.56 70.88 o
7 6 3 10.62 118.78 79.45 o
8 6 3 44.69 5.94 83.87 o
9 6 3 0.60 -105.00 134.31 o
10 6 3 0.32 -50.45 225.92 o
1 7 3 95.21 83.69 46.47 o
2 7 3 3170.67 2869.86 111.51 o
3 7 3 26.68 97.29 55.39 o
4 7 3 1427.60 1466.09 78.08 o
5 7 3 14.83 106.70 71.46 o
6 7 3 27.15 82.00 77.65 o
7 7 3 0.03 -11.72 83.13 o
8 7 3 303.97 134.10 94.28 o
9 7 3 0.38 63.01 131.22 o
0 8 3 13756.93 13680.05 220.44 o
1 8 3 2.82 -48.62 48.62 o
2 8 3 2477.92 2230.09 75.51 o
3 8 3 4.38 40.34 52.25 o
4 8 3 2071.54 1978.34 90.35 o
5 8 3 2.61 -67.24 67.24 o
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7 8 3 3.60 -3.98 87.16 o
8 8 3 172.02 41.39 118.40 o
9 8 3 0.45 -178.80 178.80 o
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