#------------------------------------------------------------------------------
#$Date: 2012-01-03 14:54:16 +0200 (Tue, 03 Jan 2012) $
#$Revision: 31968 $
#$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/29/2232957.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_2232957_Fobs
loop_
_publ_author_name
'Lu, Ding-qiang'
'Chai, Hong'
'Ling, Xiu-quan'
'Chen, Jia'
'Wang, Jia-li'
_publ_section_title
;
 2,6-Dibromo-4-(2-hydroxyethyl)phenol
;
_journal_coeditor_code           SU2342
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3263
_journal_page_last               o3264
_journal_volume                  67
_journal_year                    2011
_space_group_IT_number           2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                86.080
_cell_angle_beta                 75.790
_cell_angle_gamma                87.390
_cell_length_a                   8.5740
_cell_length_b                   9.8450
_cell_length_c                   11.3920
_exptl_crystal_F_000             568.00
_reflns_d_resolution_high        0.8293
_[local]_cod_data_source_file    su2342Isup2.hkl
_[local]_cod_data_source_block   I
#BEGIN Tags that were not found in dictionaries:
_shelx_title                     ' X in P-1'
_shelx_refln_list_code           4
_shelx_f_calc_maximum            240.57
_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
1 0 0 32.03 51.62 13.09 o
2 0 0 4264.62 4216.84 48.77 o
3 0 0 42.42 59.78 15.84 o
4 0 0 5568.39 5361.90 70.15 o
5 0 0 2674.19 2851.90 64.32 o
6 0 0 2123.31 2121.67 73.49 o
7 0 0 204.73 196.20 66.85 o
8 0 0 178.83 207.65 70.90 o
9 0 0 162.12 52.50 70.07 o
10 0 0 1.48 58.39 58.39 o
-9 1 0 842.28 800.44 87.30 o
-8 1 0 0.17 24.59 73.38 o
-7 1 0 1222.23 1226.08 73.95 o
-6 1 0 1144.37 1121.62 63.83 o
-5 1 0 77.41 36.60 45.16 o
-4 1 0 3335.71 3130.03 58.31 o
-3 1 0 5441.79 5094.59 55.54 o
-2 1 0 2692.28 2390.98 36.46 o
-1 1 0 161.85 187.37 14.02 o
0 1 0 1810.78 1887.37 36.11 o
1 1 0 3191.00 3343.23 31.97 o
2 1 0 9468.39 9354.16 63.94 o
3 1 0 45.05 47.99 27.80 o
4 1 0 1292.46 1291.67 44.71 o
5 1 0 816.73 759.16 49.54 o
6 1 0 509.10 526.42 53.81 o
7 1 0 2.24 52.84 54.43 o
8 1 0 750.99 827.17 72.09 o
9 1 0 20.74 19.58 61.45 o
10 1 0 148.94 231.29 67.89 o
-9 2 0 103.85 36.85 68.95 o
-8 2 0 261.06 288.64 75.16 o
-7 2 0 251.76 231.87 66.85 o
-6 2 0 2.40 48.65 48.65 o
-5 2 0 725.99 749.26 51.10 o
-4 2 0 1732.73 1575.74 49.81 o
-3 2 0 1109.67 992.26 38.44 o
-2 2 0 5.82 7.04 2.06 o
-1 2 0 18340.95 17553.97 114.79 o
0 2 0 16.13 28.98 8.73 o
1 2 0 2013.85 2229.07 43.03 o
2 2 0 290.71 265.74 34.04 o
3 2 0 12219.10 12103.58 90.27 o
4 2 0 527.63 448.93 39.97 o
5 2 0 6224.35 6553.16 90.06 o
6 2 0 1586.39 1608.30 65.76 o
7 2 0 161.70 69.63 61.56 o
8 2 0 641.89 777.16 71.66 o
9 2 0 196.21 148.68 69.71 o
-9 3 0 94.23 28.98 80.04 o
-8 3 0 1.46 58.89 62.73 o
-7 3 0 290.13 311.29 69.11 o
-6 3 0 12.73 15.09 60.78 o
-5 3 0 34.19 27.72 52.30 o
-4 3 0 2991.74 2979.01 70.63 o
-3 3 0 11797.44 11703.57 111.92 o
-2 3 0 12359.98 12778.18 115.69 o
-1 3 0 7069.91 6435.41 90.96 o
0 3 0 567.45 586.68 141.86 o
1 3 0 2446.87 2624.40 67.69 o
2 3 0 22854.62 22757.63 149.40 o
3 3 0 4136.92 3850.22 68.43 o
4 3 0 3868.17 3795.33 67.34 o
5 3 0 103.26 67.75 47.11 o
6 3 0 317.00 368.23 56.21 o
7 3 0 106.00 136.12 62.51 o
8 3 0 351.48 440.74 70.29 o
9 3 0 26.71 41.14 65.82 o
-9 4 0 33.39 135.64 75.51 o
-8 4 0 62.43 62.46 77.38 o
-7 4 0 882.61 992.43 81.76 o
-6 4 0 3.19 110.25 67.69 o
-5 4 0 3749.26 3999.44 97.71 o
-4 4 0 610.55 754.43 74.45 o
-3 4 0 446.55 635.97 57.66 o
-2 4 0 120.23 12.56 52.02 o
-1 4 0 554.07 552.25 59.83 o
0 4 0 92.13 101.34 29.56 o
1 4 0 85.28 190.72 60.78 o
2 4 0 113.83 82.88 57.46 o
3 4 0 285.08 194.71 46.43 o
4 4 0 548.76 554.76 59.96 o
5 4 0 856.75 919.58 58.62 o
6 4 0 149.69 174.80 58.73 o
7 4 0 21.74 4.71 60.59 o
8 4 0 116.02 117.44 71.05 o
9 4 0 80.00 16.07 66.48 o
-8 5 0 6.92 98.00 82.95 o
-7 5 0 991.55 1002.24 91.60 o
-6 5 0 213.92 136.96 80.99 o
-5 5 0 228.20 175.03 77.88 o
-4 5 0 1718.97 1856.17 89.70 o
-3 5 0 2744.14 3125.63 97.98 o
-2 5 0 379.07 438.99 63.99 o
-1 5 0 22.26 114.46 53.37 o
0 5 0 8231.96 7131.59 1636.10 o
1 5 0 13048.27 11640.89 184.29 o
2 5 0 1844.69 2014.50 87.60 o
3 5 0 215.21 220.52 60.86 o
4 5 0 113.96 107.13 58.09 o
5 5 0 3132.12 3115.26 86.02 o
6 5 0 1.96 35.69 58.05 o
7 5 0 1041.79 1025.44 77.07 o
8 5 0 117.82 43.97 73.62 o
9 5 0 101.79 249.56 71.88 o
-8 6 0 39.63 114.94 84.72 o
-7 6 0 284.03 347.48 92.13 o
-6 6 0 3.72 67.79 67.79 o
-5 6 0 2857.50 3355.42 116.79 o
-4 6 0 287.17 465.15 83.87 o
-3 6 0 564.51 664.89 83.27 o
-2 6 0 1883.60 2167.26 91.76 o
-1 6 0 3741.70 3119.69 94.47 o
0 6 0 1027.46 953.90 232.10 o
1 6 0 5322.66 5251.49 138.49 o
2 6 0 121.73 43.64 85.55 o
3 6 0 778.12 1003.56 86.83 o
4 6 0 659.60 761.55 80.79 o
5 6 0 1595.65 1716.71 85.77 o
6 6 0 169.30 228.82 76.08 o
7 6 0 1.03 73.60 72.54 o
8 6 0 4.51 68.78 68.78 o
-7 7 0 50.83 10.62 93.01 o
-6 7 0 0.35 146.71 94.83 o
-5 7 0 346.47 321.12 99.46 o
-4 7 0 449.41 689.02 95.23 o
-3 7 0 548.22 651.97 92.16 o
-2 7 0 70.48 77.97 78.78 o
-1 7 0 38.07 11.87 66.89 o
0 7 0 1072.72 1208.78 116.47 o
1 7 0 123.50 222.85 102.79 o
2 7 0 187.99 260.73 93.74 o
3 7 0 102.59 13.22 54.67 o
4 7 0 7.21 98.69 89.34 o
5 7 0 53.83 96.61 85.46 o
6 7 0 321.38 229.84 84.68 o
7 7 0 470.79 422.60 91.46 o
8 7 0 33.47 71.33 71.33 o
-7 8 0 105.61 62.59 70.49 o
-6 8 0 306.96 357.70 99.68 o
-5 8 0 451.97 608.64 106.11 o
-4 8 0 34.35 172.57 102.50 o
-3 8 0 12.57 89.65 90.61 o
-2 8 0 3815.94 3948.90 124.83 o
-1 8 0 348.19 278.06 75.73 o
0 8 0 354.02 477.14 159.68 o
1 8 0 55.85 191.41 96.60 o
2 8 0 755.82 805.55 104.18 o
3 8 0 1341.59 1501.08 119.60 o
4 8 0 1522.17 1591.38 125.89 o
5 8 0 5.48 27.66 99.23 o
6 8 0 21.57 108.37 93.61 o
7 8 0 309.73 342.52 92.66 o
-6 9 0 138.14 59.50 98.87 o
-5 9 0 329.26 331.67 71.73 o
-4 9 0 13.18 27.61 63.60 o
-3 9 0 372.39 527.46 105.03 o
-2 9 0 738.92 763.31 97.34 o
-1 9 0 195.15 220.77 83.72 o
0 9 0 144.13 175.50 58.43 o
1 9 0 474.32 739.54 103.49 o
2 9 0 17.56 65.87 94.34 o
3 9 0 579.23 512.69 115.40 o
4 9 0 0.94 8.74 65.85 o
5 9 0 48.29 82.84 108.26 o
6 9 0 181.58 146.76 107.84 o
-5 10 0 21.05 127.29 100.02 o
-4 10 0 16.10 59.70 59.70 o
-3 10 0 243.19 101.39 101.60 o
-2 10 0 510.74 577.68 98.02 o
-1 10 0 21.35 6.33 28.12 o
0 10 0 78.47 35.77 55.90 o
1 10 0 69.35 158.02 86.56 o
2 10 0 444.92 620.51 108.71 o
3 10 0 136.11 14.41 42.88 o
4 10 0 0.60 170.52 111.27 o
5 10 0 21.50 0.00 74.50 o
-3 11 0 10.94 46.82 46.82 o
-2 11 0 52.93 38.06 38.06 o
-1 11 0 0.49 6.04 26.98 o
0 11 0 500.40 522.03 57.44 o
1 11 0 7.52 38.27 76.13 o
2 11 0 472.09 691.38 101.43 o
3 11 0 10.82 20.58 36.13 o
-3 -11 1 188.66 73.32 73.55 o
-2 -11 1 36.21 47.43 13.97 o
-1 -11 1 248.53 270.63 73.95 o
0 -11 1 6.88 26.55 28.43 o
1 -11 1 153.40 145.20 104.54 o
2 -11 1 84.62 61.52 83.44 o
3 -11 1 345.63 316.10 76.17 o
-5 -10 1 195.43 76.88 59.96 o
-4 -10 1 0.25 1.16 60.49 o
-3 -10 1 400.15 276.48 76.28 o
-2 -10 1 93.70 21.13 33.48 o
-1 -10 1 76.98 92.34 151.79 o
0 -10 1 125.07 77.84 86.92 o
1 -10 1 1436.82 1302.44 115.07 o
2 -10 1 18.43 2.44 39.09 o
3 -10 1 133.63 138.53 75.40 o
4 -10 1 6.52 45.98 67.15 o
5 -10 1 228.35 160.74 65.87 o
-6 -9 1 210.25 183.57 70.21 o
-5 -9 1 140.93 132.17 66.81 o
-4 -9 1 93.04 102.98 65.78 o
-3 -9 1 455.26 422.09 73.88 o
-2 -9 1 267.64 345.12 94.53 o
-1 -9 1 6.08 11.31 149.90 o
0 -9 1 0.98 22.22 36.76 o
1 -9 1 1.33 11.99 36.06 o
2 -9 1 349.31 347.18 81.48 o
3 -9 1 33.11 58.40 71.97 o
4 -9 1 8.39 12.30 67.04 o
5 -9 1 21.74 35.67 65.34 o
6 -9 1 8.72 45.05 45.55 o
-7 -8 1 0.51 3.68 78.00 o
-6 -8 1 197.10 285.88 76.21 o
-5 -8 1 40.94 2.44 72.83 o
-4 -8 1 631.69 572.30 74.08 o
-3 -8 1 399.00 338.25 72.14 o
-2 -8 1 1389.63 1173.51 101.42 o
-1 -8 1 658.42 1059.06 165.29 o
0 -8 1 2529.95 3432.58 790.84 o
1 -8 1 561.14 487.50 84.81 o
2 -8 1 7.34 33.66 71.03 o
3 -8 1 120.93 93.85 68.31 o
4 -8 1 1623.14 1605.06 82.57 o
5 -8 1 229.86 158.64 69.19 o
6 -8 1 196.42 158.55 68.60 o
7 -8 1 26.91 73.71 64.51 o
-8 -7 1 18.86 40.60 73.98 o
-7 -7 1 99.44 80.39 82.26 o
-6 -7 1 311.06 329.29 83.48 o
-5 -7 1 1.69 14.15 60.49 o
-4 -7 1 310.84 237.82 72.06 o
-3 -7 1 446.31 327.55 68.97 o
-2 -7 1 1445.18 1329.95 88.04 o
-1 -7 1 4390.49 5513.81 223.44 o
0 -7 1 1456.81 1767.47 301.35 o
1 -7 1 59.26 32.86 32.86 o
2 -7 1 29.90 31.99 36.31 o
3 -7 1 3056.88 2612.88 93.73 o
4 -7 1 9.09 38.70 61.48 o
5 -7 1 410.28 397.60 68.27 o
6 -7 1 294.25 277.43 70.43 o
7 -7 1 245.91 135.30 69.12 o
8 -7 1 39.73 51.27 66.97 o
-8 -6 1 25.25 35.51 82.76 o
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-6 -6 1 835.69 850.10 86.64 o
-5 -6 1 1.95 54.00 71.46 o
-4 -6 1 2570.70 2707.35 92.80 o
-3 -6 1 1.41 42.98 42.98 o
-2 -6 1 1000.59 951.63 74.22 o
-1 -6 1 28.16 9.71 97.44 o
0 -6 1 3321.60 3376.18 743.62 o
1 -6 1 228.05 221.26 60.05 o
2 -6 1 137.07 167.30 56.75 o
3 -6 1 2269.16 2149.15 77.53 o
4 -6 1 49.82 22.18 58.93 o
5 -6 1 117.00 156.05 62.31 o
6 -6 1 52.74 18.43 68.48 o
7 -6 1 0.18 129.54 68.05 o
8 -6 1 11.11 70.02 67.79 o
-8 -5 1 9.68 75.08 75.08 o
-7 -5 1 14.12 19.56 79.70 o
-6 -5 1 289.93 318.81 75.87 o
-5 -5 1 28.77 92.61 69.57 o
-4 -5 1 1040.95 1275.28 73.41 o
-3 -5 1 1039.38 1116.85 67.47 o
-2 -5 1 6320.80 6677.46 106.53 o
-1 -5 1 972.49 937.37 88.65 o
0 -5 1 1850.83 1581.95 337.46 o
1 -5 1 2936.05 2780.57 73.96 o
2 -5 1 14555.22 12726.93 133.22 o
3 -5 1 160.04 234.50 50.17 o
4 -5 1 2177.14 2241.22 71.96 o
5 -5 1 10.36 9.63 57.05 o
6 -5 1 1460.07 1423.03 78.50 o
7 -5 1 80.38 191.76 68.99 o
8 -5 1 700.01 770.79 75.94 o
9 -5 1 4.68 4.17 66.88 o
-9 -4 1 3.96 56.22 73.12 o
-8 -4 1 37.93 121.28 80.37 o
-7 -4 1 1401.94 1382.78 91.09 o
-6 -4 1 34.12 6.07 64.98 o
-5 -4 1 971.86 1170.11 73.08 o
-4 -4 1 2761.95 3180.15 82.11 o
-3 -4 1 1790.43 1878.53 69.94 o
-2 -4 1 1899.07 2075.59 61.70 o
-1 -4 1 4687.44 4935.84 103.69 o
0 -4 1 1745.35 1416.94 211.19 o
1 -4 1 1759.05 1489.49 54.37 o
2 -4 1 3659.66 3268.82 67.25 o
3 -4 1 0.51 14.11 40.88 o
4 -4 1 117.13 4.51 39.40 o
5 -4 1 985.31 904.59 63.94 o
6 -4 1 654.63 674.53 67.03 o
7 -4 1 300.77 386.99 69.00 o
8 -4 1 57.90 180.88 68.73 o
9 -4 1 36.43 87.75 67.76 o
-9 -3 1 86.55 34.04 79.34 o
-8 -3 1 456.68 510.18 80.87 o
-7 -3 1 1042.00 1089.60 80.50 o
-6 -3 1 1245.95 1319.34 74.50 o
-5 -3 1 100.33 119.92 56.11 o
-4 -3 1 226.71 197.75 48.14 o
-3 -3 1 6429.45 6502.44 89.42 o
-2 -3 1 8788.21 9713.13 92.70 o
-1 -3 1 849.64 703.93 55.38 o
0 -3 1 44.63 36.87 24.45 o
1 -3 1 12325.85 10592.60 95.39 o
2 -3 1 429.52 467.37 37.35 o
3 -3 1 78.42 49.08 35.09 o
4 -3 1 13.92 7.63 36.41 o
5 -3 1 5317.31 5618.63 93.32 o
6 -3 1 0.91 23.76 49.55 o
7 -3 1 540.60 539.23 67.44 o
8 -3 1 285.26 159.14 70.74 o
9 -3 1 17.43 15.37 66.15 o
-9 -2 1 13.94 29.17 72.07 o
-8 -2 1 1.80 55.60 72.98 o
-7 -2 1 1.04 63.10 63.10 o
-6 -2 1 2.80 66.95 56.60 o
-5 -2 1 1596.82 1639.77 63.50 o
-4 -2 1 32.10 30.98 40.29 o
-3 -2 1 1083.31 1139.49 42.04 o
-2 -2 1 1261.63 1307.32 38.73 o
-1 -2 1 46320.14 40834.53 784.96 o
0 -2 1 866.29 700.14 64.08 o
1 -2 1 7053.04 6572.43 57.82 o
2 -2 1 1244.08 1209.17 32.68 o
3 -2 1 8056.79 7913.93 75.76 o
4 -2 1 10591.83 10874.35 98.30 o
5 -2 1 4227.57 4411.64 79.40 o
6 -2 1 3210.15 3386.53 79.41 o
7 -2 1 27.09 100.31 58.03 o
8 -2 1 461.58 375.84 67.82 o
9 -2 1 59.34 94.38 65.47 o
-9 -1 1 233.59 100.79 84.47 o
-8 -1 1 380.65 358.43 78.77 o
-7 -1 1 14.07 13.91 60.37 o
-6 -1 1 8.59 23.39 56.10 o
-5 -1 1 6942.97 7181.00 95.68 o
-4 -1 1 3929.42 3893.88 65.53 o
-3 -1 1 7600.24 7829.48 74.51 o
-2 -1 1 1485.04 1498.81 33.43 o
-1 -1 1 49.71 34.93 14.40 o
0 -1 1 233.29 249.05 14.58 o
1 -1 1 2225.36 2301.22 40.53 o
2 -1 1 648.31 636.88 24.37 o
3 -1 1 2826.29 2990.74 49.06 o
4 -1 1 651.91 672.10 40.25 o
5 -1 1 0.57 13.51 39.96 o
6 -1 1 5.69 2.13 45.68 o
7 -1 1 328.50 367.27 58.74 o
8 -1 1 29.87 30.60 62.15 o
9 -1 1 1.74 58.18 58.18 o
10 -1 1 57.54 177.46 64.54 o
-9 0 1 144.71 135.31 80.46 o
-8 0 1 22.98 65.63 65.63 o
-7 0 1 271.16 293.54 66.24 o
-6 0 1 194.07 176.22 58.04 o
-5 0 1 5996.59 6040.91 88.54 o
-4 0 1 2857.92 2753.12 58.74 o
-3 0 1 114.42 95.97 28.63 o
-2 0 1 4627.35 4430.90 51.28 o
-1 0 1 934.17 1090.41 56.51 o
0 0 1 9.97 13.35 3.74 o
1 0 1 964.97 1202.51 55.44 o
2 0 1 6738.23 7198.44 59.62 o
3 0 1 8719.51 8836.28 69.52 o
4 0 1 5095.36 5254.03 63.65 o
5 0 1 177.12 117.71 40.04 o
6 0 1 44.11 47.09 48.12 o
7 0 1 2035.97 2024.60 73.01 o
8 0 1 403.47 432.80 65.06 o
9 0 1 557.02 586.25 67.41 o
10 0 1 59.44 99.52 66.28 o
-9 1 1 0.00 68.04 68.04 o
-8 1 1 16.65 71.72 73.44 o
-7 1 1 5.14 46.36 64.91 o
-6 1 1 772.83 823.40 64.37 o
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-4 1 1 0.01 4.98 38.50 o
-3 1 1 12754.51 12334.25 98.55 o
-2 1 1 4413.38 3963.78 59.84 o
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0 1 1 3552.28 3518.17 642.94 o
1 1 1 14043.59 13953.18 91.91 o
2 1 1 18.67 50.19 21.17 o
3 1 1 10604.65 10153.75 77.96 o
4 1 1 9.44 30.16 30.16 o
5 1 1 1567.51 1428.39 51.17 o
6 1 1 805.44 854.30 53.69 o
7 1 1 2550.98 2271.46 74.63 o
8 1 1 216.03 180.56 63.26 o
9 1 1 153.33 23.06 67.86 o
10 1 1 10.69 43.11 57.09 o
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-2 2 1 12696.56 12879.81 107.00 o
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0 2 1 4043.95 3416.69 754.08 o
1 2 1 124.58 121.62 26.94 o
2 2 1 66.90 63.89 25.60 o
3 2 1 2742.77 2789.33 49.82 o
4 2 1 51.15 47.54 34.34 o
5 2 1 50.75 31.31 41.52 o
6 2 1 20.62 46.97 46.97 o
7 2 1 79.45 112.27 55.47 o
8 2 1 18.42 72.01 61.62 o
9 2 1 241.78 300.80 67.87 o
10 2 1 19.40 6.30 58.10 o
-9 3 1 155.30 11.08 66.56 o
-8 3 1 277.74 325.08 80.15 o
-7 3 1 163.74 217.02 73.47 o
-6 3 1 5.76 15.39 64.02 o
-5 3 1 42.46 3.72 57.69 o
-4 3 1 2425.26 2484.41 72.84 o
-3 3 1 3274.87 3651.60 76.20 o
-2 3 1 68.68 2.72 24.83 o
-1 3 1 5287.68 4756.86 74.41 o
0 3 1 14400.21 13682.36 4480.61 o
1 3 1 2024.05 2112.33 65.39 o
2 3 1 7470.47 8022.69 93.42 o
3 3 1 0.60 24.33 36.13 o
4 3 1 6361.91 6108.72 79.46 o
5 3 1 2141.69 2190.81 63.92 o
6 3 1 3384.63 3215.06 77.36 o
7 3 1 43.34 38.74 57.75 o
8 3 1 15.31 15.14 65.37 o
9 3 1 316.46 279.65 71.93 o
-9 4 1 136.40 140.66 81.20 o
-8 4 1 45.79 65.60 80.05 o
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-6 4 1 118.95 249.70 70.94 o
-5 4 1 440.07 493.12 71.56 o
-4 4 1 1261.49 1293.01 74.57 o
-3 4 1 4173.90 4496.42 97.76 o
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