#------------------------------------------------------------------------------
#$Date: 2012-01-03 14:54:16 +0200 (Tue, 03 Jan 2012) $
#$Revision: 31968 $
#$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/82/2018294.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_2018294_Fobs
loop_
_publ_author_name
'Fan, Jun'
'Cai, Song-Liang'
'Zheng, Sheng-Run'
'Zhang, Wei-Guang'
_publ_section_title
;
 Two mononuclear octahedral complexes with benzimidazole-2-carboxylate:
 supramolecular networks constructed by hydrogen bonds
;
_journal_coeditor_code           QS3005
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m346
_journal_page_last               m350
_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                75.310
_cell_angle_beta                 88.670
_cell_angle_gamma                78.540
_cell_length_a                   5.4761
_cell_length_b                   10.4770
_cell_length_c                   19.8960
_exptl_crystal_F_000             532.00
_reflns_d_resolution_high        0.8331
_[local]_cod_data_source_file    qs3005Isup2.hkl
_[local]_cod_data_source_block   I
#BEGIN Tags that were not found in dictionaries:
_shelx_title                     ' csl20101210 in P-1'
_shelx_refln_list_code           4
_shelx_f_calc_maximum            317.62
_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 11385.11 11822.10 111.15 o
2 0 0 5569.93 5822.93 61.36 o
3 0 0 1982.23 1882.50 33.10 o
4 0 0 360.28 342.94 27.75 o
5 0 0 194.16 287.05 33.41 o
6 0 0 5.60 53.44 24.33 o
-6 1 0 0.71 11.82 20.42 o
-5 1 0 53.15 109.52 24.52 o
-4 1 0 11.12 12.88 9.41 o
-3 1 0 640.88 676.60 15.90 o
-2 1 0 1676.89 1697.75 27.26 o
-1 1 0 7622.69 8040.62 64.28 o
0 1 0 7083.44 6882.07 96.24 o
1 1 0 2874.38 3162.34 49.14 o
2 1 0 2927.10 3246.56 61.55 o
3 1 0 3734.71 3724.42 78.55 o
4 1 0 1645.40 1563.63 54.71 o
5 1 0 394.74 407.52 34.20 o
6 1 0 183.77 241.52 36.74 o
-6 2 0 161.94 141.38 33.71 o
-5 2 0 9.44 17.59 17.78 o
-4 2 0 68.48 46.70 17.29 o
-3 2 0 5.82 5.68 5.52 o
-2 2 0 232.92 304.39 10.03 o
-1 2 0 2050.89 1967.39 28.39 o
0 2 0 1165.66 1206.56 16.87 o
1 2 0 2219.86 2351.70 40.35 o
2 2 0 62.68 40.84 8.60 o
3 2 0 8173.67 8029.69 131.80 o
4 2 0 4387.85 4504.87 98.68 o
5 2 0 461.48 465.55 35.86 o
6 2 0 208.74 197.36 33.61 o
-5 3 0 589.43 625.79 43.28 o
-4 3 0 833.56 830.86 43.67 o
-3 3 0 276.48 312.72 18.04 o
-2 3 0 118.75 158.44 11.92 o
-1 3 0 6.43 23.88 9.04 o
0 3 0 63.79 75.53 5.97 o
1 3 0 14.91 21.01 5.47 o
2 3 0 3335.98 3209.04 62.04 o
3 3 0 709.69 720.65 31.26 o
4 3 0 2045.32 2038.86 61.26 o
5 3 0 440.02 409.86 33.32 o
6 3 0 55.65 60.28 24.82 o
-5 4 0 626.47 578.40 42.60 o
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-3 4 0 529.69 517.86 22.73 o
-2 4 0 489.01 406.97 17.34 o
-1 4 0 609.22 604.94 17.57 o
0 4 0 64.23 72.20 7.20 o
1 4 0 156.31 193.34 10.63 o
2 4 0 1384.61 1307.94 35.37 o
3 4 0 375.17 445.72 26.87 o
4 4 0 182.41 199.02 25.21 o
5 4 0 67.65 63.02 21.30 o
6 4 0 69.62 38.89 23.84 o
-5 5 0 268.49 236.83 35.95 o
-4 5 0 847.78 647.77 41.33 o
-3 5 0 1103.21 973.50 31.19 o
-2 5 0 4546.69 4346.68 64.08 o
-1 5 0 1609.98 1503.55 43.82 o
0 5 0 1983.95 1878.08 31.11 o
1 5 0 355.45 522.98 16.78 o
2 5 0 136.38 217.88 15.83 o
3 5 0 6.31 14.56 10.55 o
4 5 0 155.75 175.77 28.14 o
5 5 0 266.25 474.64 57.64 o
6 5 0 746.24 3577.87 245.82 o
-4 6 0 689.81 556.81 40.06 o
-3 6 0 6024.44 5432.56 117.63 o
-2 6 0 2106.64 1980.75 41.93 o
-1 6 0 3249.13 2962.00 72.98 o
0 6 0 3075.46 2936.57 43.86 o
1 6 0 1088.31 967.86 24.04 o
2 6 0 897.53 924.37 25.45 o
3 6 0 18.59 67.71 14.36 o
4 6 0 56.68 72.59 21.01 o
5 6 0 83.06 113.04 33.81 o
-4 7 0 125.42 181.43 30.97 o
-3 7 0 1190.23 1338.82 56.28 o
-2 7 0 902.48 908.09 30.38 o
-1 7 0 2041.45 1890.14 38.92 o
0 7 0 2113.89 1856.90 38.35 o
1 7 0 1605.32 1517.41 32.53 o
2 7 0 601.61 532.79 21.43 o
3 7 0 785.56 764.74 26.68 o
-3 8 0 46.83 49.63 21.89 o
-2 8 0 504.29 523.07 36.05 o
-1 8 0 6.52 8.43 10.34 o
0 8 0 3484.86 3253.79 80.26 o
1 8 0 2275.19 2465.23 73.86 o
2 8 0 726.86 829.89 46.12 o
3 8 0 749.82 811.42 47.09 o
4 8 0 173.68 172.64 31.75 o
5 8 0 87.67 99.46 29.70 o
-3 9 0 11.48 29.31 22.76 o
-2 9 0 65.04 101.32 25.01 o
-1 9 0 351.25 359.06 36.35 o
0 9 0 208.78 262.53 29.99 o
1 9 0 1626.08 1790.01 66.93 o
2 9 0 1327.86 1702.96 69.47 o
3 9 0 316.40 363.65 40.94 o
4 9 0 553.51 473.76 41.43 o
5 9 0 46.74 59.99 28.04 o
-1 10 0 301.97 372.64 40.64 o
0 10 0 24.63 6.35 20.13 o
1 10 0 152.93 195.11 32.14 o
2 10 0 11.91 42.40 26.67 o
3 10 0 40.53 52.76 27.65 o
4 10 0 898.35 816.11 54.81 o
-1 11 0 78.98 96.92 31.66 o
0 11 0 47.84 130.14 31.66 o
1 11 0 99.03 74.35 30.09 o
2 11 0 294.28 378.99 47.87 o
3 11 0 318.72 288.42 44.36 o
1 12 0 3.16 90.28 31.85 o
2 12 0 32.31 89.40 37.03 o
-1 -12 1 678.65 528.57 47.78 o
-3 -11 1 162.26 153.20 37.22 o
-2 -11 1 627.40 654.22 51.88 o
-1 -11 1 259.09 218.85 37.22 o
0 -11 1 1052.76 960.91 54.32 o
1 -11 1 560.47 544.30 45.63 o
-4 -10 1 13.92 63.80 29.90 o
-3 -10 1 117.07 128.28 32.44 o
-2 -10 1 216.61 241.62 37.32 o
-1 -10 1 256.25 210.35 33.71 o
0 -10 1 268.22 241.81 34.68 o
1 -10 1 2066.01 1903.54 71.62 o
-5 -9 1 8.09 14.85 24.82 o
-4 -9 1 25.55 41.52 25.21 o
-3 -9 1 47.40 87.93 25.60 o
-2 -9 1 20.51 77.67 24.23 o
-1 -9 1 307.67 339.32 35.27 o
0 -9 1 134.87 192.18 27.85 o
1 -9 1 657.44 610.06 40.45 o
2 -9 1 327.60 228.92 37.81 o
-5 -8 1 370.09 346.16 41.33 o
-4 -8 1 82.57 86.66 25.99 o
-3 -8 1 113.98 103.17 25.01 o
-2 -8 1 8.32 -4.69 16.22 o
-1 -8 1 0.68 94.28 21.20 o
0 -8 1 224.61 236.54 26.58 o
1 -8 1 72.25 78.60 13.26 o
2 -8 1 533.55 494.42 33.46 o
3 -8 1 132.55 143.82 27.55 o
-4 -7 1 576.79 531.11 39.57 o
-3 -7 1 1660.48 1777.50 65.56 o
-2 -7 1 114.35 131.80 22.18 o
-1 -7 1 229.11 235.69 26.33 o
0 -7 1 1.42 53.49 9.78 o
1 -7 1 9.56 50.03 11.08 o
2 -7 1 229.25 285.02 20.63 o
3 -7 1 593.96 678.84 41.33 o
4 -7 1 193.88 203.81 32.63 o
-4 -6 1 1908.81 2042.08 63.80 o
-3 -6 1 1648.54 1597.41 51.78 o
-2 -6 1 4105.99 4076.46 59.94 o
-1 -6 1 1299.71 1214.55 55.20 o
0 -6 1 2357.30 2018.35 34.68 o
1 -6 1 281.41 354.99 17.04 o
2 -6 1 61.39 92.21 13.10 o
3 -6 1 169.11 498.77 33.76 o
4 -6 1 157.29 140.30 26.38 o
-6 -5 1 218.63 988.95 228.43 o
-5 -5 1 560.36 900.04 69.66 o
-4 -5 1 544.15 673.56 40.84 o
-3 -5 1 830.50 769.99 32.63 o
-2 -5 1 4233.93 4018.39 74.25 o
-1 -5 1 6590.14 6514.41 73.76 o
0 -5 1 5697.83 5300.64 89.10 o
1 -5 1 907.71 800.55 21.95 o
2 -5 1 1299.92 1311.87 32.65 o
3 -5 1 33.99 45.87 12.23 o
4 -5 1 0.00 39.96 18.47 o
5 -5 1 9.46 16.61 20.81 o
-6 -4 1 53.23 43.09 25.99 o
-5 -4 1 111.80 121.35 25.21 o
-4 -4 1 184.49 163.26 22.47 o
-3 -4 1 959.69 1038.48 39.08 o
-2 -4 1 5875.50 5935.73 93.01 o
-1 -4 1 7035.51 7737.63 101.81 o
0 -4 1 6.93 -2.93 3.88 o
1 -4 1 3917.18 3759.41 51.93 o
2 -4 1 427.20 353.61 29.41 o
3 -4 1 654.20 538.50 23.66 o
4 -4 1 351.12 336.29 33.81 o
5 -4 1 13.40 49.44 21.69 o
-6 -3 1 31.36 -1.27 20.71 o
-5 -3 1 0.03 6.25 15.34 o
-4 -3 1 126.53 136.78 21.98 o
-3 -3 1 339.67 317.53 21.49 o
-1 -3 1 1985.11 1977.20 27.99 o
0 -3 1 2186.35 2134.77 69.12 o
1 -3 1 8559.48 9028.04 117.24 o
2 -3 1 1918.71 1827.39 34.75 o
3 -3 1 1681.98 1626.06 37.20 o
4 -3 1 541.11 551.63 35.95 o
5 -3 1 222.67 251.29 33.90 o
-6 -2 1 26.00 -1.95 20.32 o
-5 -2 1 53.90 64.09 20.71 o
-4 -2 1 224.20 289.10 27.26 o
-3 -2 1 9.63 15.24 10.75 o
-2 -2 1 312.00 314.21 17.10 o
-1 -2 1 137.11 123.59 7.91 o
0 -2 1 1576.59 1617.27 32.44 o
1 -2 1 4384.19 4445.61 85.54 o
2 -2 1 8519.35 9257.36 193.79 o
3 -2 1 676.28 837.88 25.76 o
4 -2 1 1165.57 1285.71 36.40 o
5 -2 1 177.45 180.36 29.99 o
6 -2 1 145.59 128.77 32.44 o
-6 -1 1 1114.72 994.42 56.37 o
-5 -1 1 213.66 157.20 25.79 o
-4 -1 1 187.33 206.59 16.30 o
-3 -1 1 400.03 387.98 24.62 o
-2 -1 1 8.03 10.75 6.55 o
-1 -1 1 237.40 216.70 10.16 o
0 -1 1 2238.79 2078.23 34.10 o
1 -1 1 2752.27 2868.42 35.50 o
2 -1 1 5735.64 5832.06 69.29 o
3 -1 1 5455.45 5661.10 75.41 o
4 -1 1 1735.56 1699.75 71.18 o
5 -1 1 1666.92 1572.82 64.87 o
6 -1 1 260.23 279.33 37.42 o
-6 0 1 829.01 646.11 47.29 o
-5 0 1 2130.50 2119.36 73.96 o
-4 0 1 1365.81 1356.11 51.20 o
-3 0 1 3142.88 3156.83 47.18 o
-2 0 1 706.38 682.34 16.77 o
-1 0 1 1139.65 1202.27 18.03 o
1 0 1 399.30 417.94 10.50 o
2 0 1 2803.10 2825.95 30.70 o
3 0 1 227.00 178.76 10.53 o
4 0 1 198.15 244.84 26.77 o
5 0 1 3085.44 2982.27 89.30 o
6 0 1 994.33 805.46 52.17 o
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0 1 1 459.11 521.15 11.63 o
1 1 1 287.42 302.78 12.02 o
2 1 1 42.09 52.95 9.67 o
3 1 1 318.79 319.29 22.96 o
4 1 1 769.74 764.13 38.40 o
5 1 1 333.18 346.45 35.47 o
6 1 1 686.59 707.37 49.14 o
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0 2 1 1268.28 1101.74 21.54 o
1 2 1 2807.63 2853.60 48.27 o
2 2 1 17.94 18.47 7.33 o
3 2 1 2.71 14.56 10.75 o
4 2 1 138.20 223.45 25.50 o
5 2 1 178.84 137.96 25.21 o
6 2 1 70.95 66.05 24.72 o
-5 3 1 341.69 352.22 38.49 o
-4 3 1 1095.13 1068.38 48.36 o
-3 3 1 225.57 250.37 16.87 o
-2 3 1 3466.60 3514.50 60.67 o
-1 3 1 4657.91 4448.04 101.42 o
0 3 1 2139.24 1927.31 26.58 o
1 3 1 514.92 427.94 16.22 o
2 3 1 2781.99 2526.20 54.13 o
3 3 1 465.57 421.29 25.40 o
4 3 1 204.62 230.09 25.99 o
5 3 1 10.62 17.39 16.12 o
6 3 1 1.91 -4.98 18.86 o
-5 4 1 33.84 40.16 23.64 o
-4 4 1 176.12 184.17 27.55 o
-3 4 1 385.39 417.90 20.26 o
-2 4 1 1468.48 1391.77 30.20 o
-1 4 1 3368.76 3226.44 44.14 o
0 4 1 501.77 515.13 21.89 o
1 4 1 5119.33 5629.47 71.52 o
2 4 1 4321.91 4167.11 75.04 o
3 4 1 1175.94 1123.19 41.52 o
4 4 1 581.82 559.84 34.00 o
5 4 1 136.91 128.87 24.72 o
6 4 1 35.01 42.79 24.82 o
-5 5 1 7.81 18.37 21.49 o
-4 5 1 0.06 58.13 20.81 o
-3 5 1 277.21 308.74 29.31 o
-2 5 1 1512.57 1480.08 52.17 o
-1 5 1 2947.12 3018.61 44.92 o
0 5 1 5652.11 6091.32 69.84 o
1 5 1 4849.84 5347.05 94.38 o
2 5 1 3156.98 3394.38 66.24 o
3 5 1 3192.51 3483.98 76.89 o
4 5 1 548.30 610.35 38.89 o
5 5 1 423.46 710.98 60.38 o
6 5 1 109.94 658.91 133.27 o
-4 6 1 233.17 170.69 29.90 o
-3 6 1 123.09 451.39 33.81 o
-2 6 1 42.52 78.74 11.83 o
-1 6 1 509.26 670.33 25.01 o
0 6 1 830.48 747.18 20.82 o
1 6 1 933.14 911.88 23.71 o
2 6 1 8011.09 8314.12 112.46 o
3 6 1 2764.18 2756.68 66.24 o
4 6 1 943.86 979.08 46.02 o
5 6 1 729.55 913.42 58.82 o
6 6 1 343.70 782.70 98.29 o
-4 7 1 88.53 74.84 24.62 o
-3 7 1 497.27 574.98 38.79 o
-2 7 1 76.67 103.93 18.91 o
-1 7 1 4.19 39.96 14.07 o
0 7 1 57.97 100.54 29.21 o
1 7 1 336.74 322.33 20.32 o
2 7 1 161.91 185.11 15.70 o
3 7 1 949.38 881.96 36.83 o
4 7 1 371.98 366.38 31.26 o
-4 8 1 764.24 773.22 50.61 o
-3 8 1 182.76 283.63 34.78 o
-2 8 1 482.47 443.08 32.73 o
-1 8 1 17.04 35.77 11.06 o
0 8 1 186.70 335.61 25.50 o
1 8 1 9.50 59.06 20.71 o
2 8 1 200.43 367.95 36.54 o
3 8 1 338.72 400.19 35.86 o
4 8 1 40.92 48.27 23.64 o
-3 9 1 431.78 468.87 45.33 o
-2 9 1 996.40 1017.18 50.22 o
-1 9 1 605.51 625.20 26.24 o
0 9 1 193.29 191.11 26.67 o
1 9 1 357.58 466.63 37.03 o
2 9 1 14.77 38.40 22.18 o
3 9 1 15.95 -4.20 21.10 o
4 9 1 71.50 100.73 30.29 o
5 9 1 24.08 31.36 26.77 o
-1 10 1 2100.24 1835.54 68.49 o
0 10 1 290.60 328.96 35.95 o
1 10 1 697.25 709.81 46.60 o
2 10 1 183.02 181.92 35.37 o
3 10 1 80.11 78.85 28.72 o
0 11 1 1684.02 1706.28 68.39 o
1 11 1 578.63 625.79 46.51 o
2 11 1 801.82 751.14 54.42 o
3 11 1 177.66 193.35 39.57 o
4 11 1 168.08 134.44 36.54 o
0 12 1 487.95 502.29 50.12 o
1 12 1 343.52 261.35 42.40 o
2 12 1 643.03 675.52 56.47 o
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-2 -11 2 106.78 235.66 40.25 o
-1 -11 2 0.12 -23.74 23.74 o
0 -11 2 21.42 106.59 30.97 o
1 -11 2 59.99 76.31 31.95 o
-4 -10 2 284.32 229.01 38.20 o
-3 -10 2 149.63 199.02 37.62 o
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-1 -10 2 10.61 -7.62 20.71 o
0 -10 2 104.34 66.54 25.30 o
1 -10 2 164.61 239.18 34.98 o
-5 -9 2 40.97 16.51 23.94 o
-4 -9 2 415.70 455.88 44.65 o
-3 -9 2 812.90 754.17 49.34 o
-2 -9 2 937.32 996.47 53.35 o
-1 -9 2 1468.81 1313.12 56.18 o
0 -9 2 57.69 25.70 20.52 o
1 -9 2 196.60 251.78 33.32 o
2 -9 2 7.55 -2.15 26.77 o
-5 -8 2 86.96 86.76 28.43 o
-4 -8 2 404.68 359.15 38.69 o
-3 -8 2 730.44 685.29 43.97 o
-2 -8 2 218.47 254.71 32.14 o
-1 -8 2 1520.26 1530.22 57.06 o
0 -8 2 2413.00 2190.59 66.44 o
1 -8 2 260.61 253.83 30.19 o
2 -8 2 513.51 512.65 40.35 o
3 -8 2 20.12 44.94 21.10 o
-5 -7 2 18.11 28.53 23.16 o
-4 -7 2 151.59 166.29 28.63 o
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-1 -7 2 1364.66 1581.71 55.10 o
0 -7 2 3233.24 2902.11 46.46 o
1 -7 2 1467.97 1324.53 32.75 o
2 -7 2 1868.76 1595.90 40.41 o
3 -7 2 1147.30 1101.11 50.81 o
4 -7 2 198.18 232.14 34.20 o
-4 -6 2 60.29 78.26 22.37 o
-3 -6 2 174.69 261.35 29.41 o
-2 -6 2 735.87 703.00 25.65 o
-1 -6 2 1778.77 1523.07 28.43 o
0 -6 2 3997.01 3899.22 75.82 o
1 -6 2 2532.00 2284.23 41.23 o
2 -6 2 2281.04 2326.20 46.89 o
3 -6 2 3050.20 2975.21 59.66 o
4 -6 2 437.43 436.24 37.42 o
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0 -5 2 1374.24 1222.71 23.97 o
1 -5 2 794.02 664.35 20.13 o
2 -5 2 1708.09 1863.83 39.75 o
3 -5 2 245.41 369.69 25.11 o
4 -5 2 1284.25 1163.54 54.71 o
5 -5 2 151.74 147.73 29.21 o
-6 -4 2 162.81 195.99 34.10 o
-5 -4 2 718.80 806.24 44.85 o
-4 -4 2 24.44 21.40 14.17 o
-2 -4 2 507.90 471.09 15.61 o
-1 -4 2 73.77 69.70 6.53 o
0 -4 2 69.68 100.34 7.48 o
1 -4 2 602.07 554.43 17.44 o
2 -4 2 193.76 126.01 12.66 o
3 -4 2 2087.42 1905.82 42.78 o
4 -4 2 1885.01 1563.05 60.38 o
5 -4 2 363.70 367.46 39.86 o
-6 -3 2 282.31 254.52 36.93 o
-5 -3 2 625.93 688.80 41.13 o
-4 -3 2 1977.45 2048.53 61.45 o
-3 -3 2 105.21 179.87 18.56 o
-2 -3 2 4440.71 4700.08 75.91 o
-1 -3 2 1529.86 1500.94 37.03 o
0 -3 2 1084.98 944.58 26.23 o
1 -3 2 38.73 62.06 10.11 o
2 -3 2 71.44 77.27 10.01 o
3 -3 2 625.06 529.38 22.40 o
4 -3 2 119.64 128.94 17.19 o
5 -3 2 472.87 444.06 38.10 o
-6 -2 2 252.54 287.93 39.28 o
-5 -2 2 216.24 215.04 29.31 o
-4 -2 2 1976.10 2125.62 62.82 o
-3 -2 2 3905.99 3999.26 80.02 o
-2 -2 2 5946.93 5882.58 91.25 o
-1 -2 2 95.34 119.00 6.05 o
0 -2 2 287.97 249.40 10.75 o
1 -2 2 626.63 584.53 15.10 o
2 -2 2 386.08 478.57 17.38 o
3 -2 2 0.67 18.15 7.66 o
4 -2 2 210.54 263.20 29.56 o
5 -2 2 7.65 -8.21 16.80 o
6 -2 2 154.33 174.69 34.29 o
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1 0 22 324.10 248.95 46.41 o
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2 2 22 137.13 200.58 47.78 o
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0 3 23 50.34 72.59 33.41 o
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0 4 23 30.35 38.20 30.39 o
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