#------------------------------------------------------------------------------
#$Date: 2010-02-13 12:42:52 +0200 (Sat, 13 Feb 2010) $
#$Revision: 986 $
#$URL: file:///home/coder/svn-repositories/cod/hkl/2/2224725.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_2224725_Fobs
loop_
_publ_author_name
'Xu, Wei'
'Huang, Bi-Ju'
'Qiu, Ling-Feng'
_publ_section_title
;
 <i>catena</i>-Poly[4,4'-bipyridinium
 [[diaquadisulfatocadmium(II)]-\m-4,4'-bipyridine-\k^2^<i>N</i>:<i>N</i>']
 dihydrate]
;
_journal_coeditor_code           OM2300
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m44
_journal_volume                  66
_journal_year                    2010
_space_group_IT_number           2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                74.692
_cell_angle_beta                 88.951
_cell_angle_gamma                77.887
_cell_length_a                   7.0150
_cell_length_b                   9.4166
_cell_length_c                   10.0198
_exptl_crystal_F_000             350.00
_reflns_d_resolution_high        0.7708
_[local]_cod_data_source_file    om2300Isup2.hkl
_[local]_cod_data_source_block   I
#BEGIN Tags that were not found in dictionaries:
_shelx_title                     ' tref in P-1'
_shelx_refln_list_code           4
_shelx_f_calc_maximum            179.30
_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 5785.35 7043.58 64.49 o
3 0 0 2939.12 3287.49 32.36 o
4 0 0 4866.29 5469.44 54.14 o
5 0 0 200.04 208.23 4.69 o
6 0 0 642.48 639.16 8.40 o
7 0 0 698.57 677.56 9.38 o
8 0 0 148.15 141.06 5.00 o
-8 1 0 155.95 158.34 6.17 o
-7 1 0 270.00 265.82 7.34 o
-6 1 0 2.00 5.22 3.96 o
-5 1 0 76.14 81.06 2.95 o
-4 1 0 1959.72 1716.97 59.02 o
-3 1 0 323.35 334.20 8.24 o
-2 1 0 2017.03 2253.92 32.16 o
-1 1 0 6934.27 7620.48 67.71 o
1 1 0 498.12 174.93 164.00 o
2 1 0 26.99 23.04 1.57 o
3 1 0 1361.38 1318.64 10.88 o
4 1 0 1183.49 1185.02 11.43 o
5 1 0 55.63 52.57 4.75 o
6 1 0 1708.37 1662.81 20.69 o
7 1 0 450.30 435.05 8.52 o
8 1 0 69.36 73.75 5.86 o
9 1 0 72.57 71.02 6.67 o
-8 2 0 262.40 270.98 10.52 o
-7 2 0 76.43 76.16 4.32 o
-6 2 0 0.40 1.04 3.86 o
-5 2 0 761.88 759.64 11.86 o
-4 2 0 1183.53 1145.12 22.08 o
-3 2 0 587.17 573.30 8.37 o
-2 2 0 1596.88 1612.47 42.96 o
-1 2 0 918.94 898.69 14.40 o
0 2 0 878.93 810.73 8.94 o
1 2 0 9.48 5.34 3.26 o
2 2 0 1042.94 976.75 9.24 o
3 2 0 677.08 666.12 10.38 o
4 2 0 131.25 124.46 3.45 o
5 2 0 339.32 343.46 7.44 o
6 2 0 614.64 624.74 11.58 o
7 2 0 127.03 121.60 5.61 o
8 2 0 88.37 96.46 5.74 o
9 2 0 58.96 63.38 8.41 o
-8 3 0 95.88 100.43 9.09 o
-7 3 0 4.09 6.61 3.51 o
-6 3 0 68.20 67.24 7.29 o
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-4 3 0 219.77 214.08 11.20 o
-3 3 0 361.70 316.29 6.61 o
-2 3 0 2141.66 1992.17 22.34 o
-1 3 0 101.94 88.89 7.28 o
0 3 0 3.42 3.30 4.23 o
1 3 0 236.24 204.29 5.11 o
2 3 0 1888.33 1757.61 18.76 o
3 3 0 1283.77 1325.99 12.55 o
4 3 0 720.40 689.33 7.82 o
5 3 0 476.85 483.82 6.75 o
6 3 0 267.38 269.89 6.23 o
7 3 0 70.98 68.34 5.16 o
8 3 0 177.09 173.44 12.80 o
9 3 0 105.46 115.20 13.44 o
-7 4 0 79.05 73.01 6.28 o
-6 4 0 643.06 617.10 12.34 o
-5 4 0 734.12 701.76 16.16 o
-4 4 0 122.73 118.29 7.27 o
-3 4 0 1054.94 1076.22 13.86 o
-2 4 0 2470.03 2465.80 27.12 o
-1 4 0 1196.66 1234.46 34.64 o
0 4 0 54.19 65.74 5.12 o
1 4 0 930.33 789.87 10.86 o
2 4 0 4101.06 4466.10 45.08 o
3 4 0 307.90 290.18 4.51 o
4 4 0 1513.54 1503.49 15.12 o
5 4 0 381.16 373.77 7.73 o
6 4 0 78.86 75.17 3.89 o
7 4 0 7.87 9.81 3.50 o
8 4 0 298.79 306.51 7.81 o
9 4 0 57.11 66.88 12.80 o
-7 5 0 248.92 170.89 123.60 o
-6 5 0 288.77 278.88 16.32 o
-5 5 0 532.47 532.80 19.04 o
-4 5 0 0.50 3.29 5.99 o
-3 5 0 875.29 890.39 15.49 o
-2 5 0 1478.37 1495.13 38.64 o
-1 5 0 592.89 632.11 25.04 o
0 5 0 222.93 206.58 12.48 o
1 5 0 5218.92 5686.94 216.24 o
2 5 0 215.58 197.79 5.24 o
3 5 0 919.65 898.92 12.95 o
4 5 0 899.15 874.92 10.41 o
5 5 0 923.32 931.73 11.90 o
6 5 0 15.71 20.93 4.31 o
7 5 0 312.21 325.59 7.86 o
8 5 0 411.72 381.02 11.64 o
-6 6 0 329.56 340.16 18.72 o
-5 6 0 42.11 46.40 6.32 o
-4 6 0 91.60 92.21 5.64 o
-3 6 0 822.21 822.95 14.38 o
-2 6 0 181.16 177.10 7.36 o
-1 6 0 570.07 567.95 26.00 o
0 6 0 2218.54 2184.95 88.40 o
1 6 0 1869.41 1772.61 36.72 o
2 6 0 389.46 389.09 10.16 o
3 6 0 550.94 503.19 11.90 o
4 6 0 1012.25 1013.33 12.94 o
5 6 0 195.93 195.26 5.64 o
6 6 0 226.70 219.61 6.90 o
7 6 0 548.86 555.20 11.99 o
8 6 0 48.10 45.30 7.33 o
-6 7 0 38.42 50.88 9.92 o
-5 7 0 56.83 68.29 7.91 o
-4 7 0 397.75 392.14 15.04 o
-3 7 0 126.59 121.05 7.65 o
-2 7 0 103.76 95.02 7.34 o
-1 7 0 687.56 690.41 25.28 o
0 7 0 910.79 906.88 34.32 o
1 7 0 564.08 544.89 30.80 o
2 7 0 507.51 476.37 14.08 o
3 7 0 1192.89 1196.61 16.79 o
4 7 0 172.58 163.67 47.93 o
5 7 0 430.30 422.19 9.01 o
6 7 0 1330.27 1292.03 17.89 o
7 7 0 466.38 481.84 10.39 o
8 7 0 63.23 60.31 6.46 o
-5 8 0 170.23 178.66 10.17 o
-4 8 0 181.55 174.76 9.73 o
-3 8 0 117.84 122.85 13.44 o
-2 8 0 119.23 117.52 7.18 o
-1 8 0 424.29 436.05 15.76 o
0 8 0 3.58 4.63 5.74 o
1 8 0 21.47 18.66 5.42 o
2 8 0 283.60 288.96 16.32 o
3 8 0 41.29 43.65 6.79 o
4 8 0 170.45 167.62 8.63 o
5 8 0 202.72 198.68 6.98 o
6 8 0 136.37 133.98 8.93 o
7 8 0 13.94 19.27 6.16 o
-4 9 0 71.44 68.82 9.14 o
-3 9 0 128.45 141.99 9.91 o
-2 9 0 316.40 319.67 11.84 o
-1 9 0 416.80 440.51 15.80 o
0 9 0 34.81 36.26 8.08 o
1 9 0 391.12 376.14 18.16 o
2 9 0 906.57 883.28 56.88 o
3 9 0 219.36 217.37 9.86 o
4 9 0 253.98 246.76 13.28 o
5 9 0 339.02 338.64 8.96 o
6 9 0 343.53 345.11 9.17 o
7 9 0 4.37 5.74 6.58 o
-3 10 0 53.18 58.18 8.09 o
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-1 10 0 116.02 136.13 8.98 o
0 10 0 42.51 44.32 8.97 o
1 10 0 274.19 261.32 12.16 o
2 10 0 295.23 289.85 18.40 o
3 10 0 281.58 268.47 11.58 o
4 10 0 113.35 115.67 13.17 o
5 10 0 599.88 583.54 12.24 o
6 10 0 36.79 39.54 7.91 o
-1 11 0 162.20 170.56 14.40 o
0 11 0 295.73 308.50 18.06 o
1 11 0 452.85 466.90 15.99 o
2 11 0 323.08 315.32 12.56 o
3 11 0 133.42 149.74 12.09 o
4 11 0 567.83 562.41 20.24 o
-4 -11 1 128.06 128.57 10.09 o
-3 -11 1 35.72 37.55 10.16 o
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-1 -11 1 153.99 145.94 11.46 o
0 -11 1 4.07 2.27 8.93 o
-5 -10 1 336.67 267.10 72.92 o
-4 -10 1 98.71 102.99 8.72 o
-3 -10 1 182.87 199.26 10.16 o
-2 -10 1 517.15 503.84 12.76 o
-1 -10 1 154.34 157.03 8.82 o
0 -10 1 175.51 173.50 9.39 o
1 -10 1 264.36 292.00 12.53 o
2 -10 1 328.67 332.39 13.05 o
-6 -9 1 542.36 526.12 12.89 o
-5 -9 1 398.97 382.32 10.32 o
-4 -9 1 108.98 122.05 7.81 o
-3 -9 1 724.27 733.22 39.28 o
-2 -9 1 256.35 266.82 12.16 o
-1 -9 1 643.19 618.08 17.17 o
0 -9 1 176.52 210.01 13.02 o
1 -9 1 452.36 463.30 13.41 o
2 -9 1 105.30 113.03 9.04 o
3 -9 1 152.82 154.63 13.52 o
-7 -8 1 224.88 229.05 8.60 o
-6 -8 1 439.38 419.93 8.57 o
-5 -8 1 88.59 91.06 6.42 o
-4 -8 1 303.03 288.04 10.53 o
-3 -8 1 454.74 466.21 10.48 o
-2 -8 1 872.92 797.85 38.56 o
-1 -8 1 538.97 545.89 21.04 o
0 -8 1 1532.26 1537.66 35.28 o
1 -8 1 709.25 689.18 14.44 o
2 -8 1 138.57 150.73 11.31 o
3 -8 1 525.76 511.32 18.96 o
4 -8 1 353.19 336.08 11.06 o
-8 -7 1 26.69 26.96 5.90 o
-7 -7 1 148.31 156.34 7.59 o
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-5 -7 1 9.57 9.56 4.93 o
-4 -7 1 59.17 55.78 6.84 o
-3 -7 1 209.41 196.15 7.02 o
-2 -7 1 147.74 142.30 9.46 o
-1 -7 1 119.04 112.03 6.97 o
0 -7 1 509.61 512.51 19.12 o
1 -7 1 0.64 0.66 6.79 o
2 -7 1 17.34 14.04 7.80 o
3 -7 1 239.40 235.31 8.75 o
4 -7 1 64.03 77.10 9.84 o
5 -7 1 38.81 36.73 9.02 o
-8 -6 1 225.88 231.23 7.82 o
-7 -6 1 315.34 323.68 8.37 o
-6 -6 1 83.39 84.72 5.85 o
-5 -6 1 329.36 335.44 7.04 o
-4 -6 1 2333.74 2266.59 26.87 o
-3 -6 1 453.33 415.42 9.61 o
-2 -6 1 514.04 521.00 11.28 o
-1 -6 1 1484.01 1504.37 46.32 o
0 -6 1 802.77 767.10 29.92 o
1 -6 1 142.70 141.83 5.74 o
2 -6 1 420.69 424.72 8.76 o
3 -6 1 447.02 458.39 10.22 o
4 -6 1 34.84 27.84 9.60 o
5 -6 1 64.77 72.61 7.20 o
6 -6 1 315.05 354.56 13.76 o
-8 -5 1 303.70 311.86 8.63 o
-7 -5 1 41.41 47.53 5.26 o
-6 -5 1 90.72 91.87 4.99 o
-5 -5 1 894.32 870.72 15.76 o
-4 -5 1 937.60 869.49 10.52 o
-3 -5 1 529.92 511.61 12.64 o
-2 -5 1 2690.79 2667.75 28.50 o
-1 -5 1 238.01 203.68 5.47 o
0 -5 1 405.29 419.03 14.24 o
1 -5 1 566.81 519.38 12.08 o
2 -5 1 2805.43 2887.95 39.36 o
3 -5 1 220.81 225.88 7.14 o
4 -5 1 122.65 117.87 5.81 o
5 -5 1 428.26 426.40 12.48 o
6 -5 1 249.93 236.87 9.22 o
7 -5 1 13.62 4.67 4.30 o
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-2 -4 1 3326.16 3154.10 32.79 o
-1 -4 1 138.30 144.14 6.37 o
0 -4 1 5.08 4.38 3.13 o
1 -4 1 4672.86 5105.11 133.44 o
2 -4 1 1459.43 1436.40 17.56 o
3 -4 1 332.00 329.82 8.42 o
4 -4 1 546.96 521.23 9.66 o
5 -4 1 549.48 529.76 16.64 o
6 -4 1 59.84 58.25 8.10 o
7 -4 1 56.33 57.82 5.59 o
-9 -3 1 104.95 97.12 14.56 o
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-6 -3 1 949.29 983.70 18.96 o
-5 -3 1 39.81 43.53 4.29 o
-4 -3 1 209.64 215.75 4.66 o
-3 -3 1 940.27 938.39 9.43 o
-2 -3 1 4055.10 3955.16 47.28 o
-1 -3 1 247.30 273.19 4.96 o
0 -3 1 3799.84 4148.61 113.44 o
1 -3 1 2144.01 2006.38 30.08 o
2 -3 1 2180.00 2210.96 22.68 o
3 -3 1 211.14 192.72 6.88 o
4 -3 1 1641.05 1606.24 19.25 o
5 -3 1 600.94 607.06 11.44 o
6 -3 1 52.61 58.99 7.52 o
7 -3 1 135.75 132.92 6.66 o
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-8 -2 1 36.38 37.44 6.88 o
-7 -2 1 460.73 460.48 16.64 o
-6 -2 1 767.61 760.48 16.32 o
-5 -2 1 100.59 99.72 3.54 o
-4 -2 1 41.26 41.74 2.93 o
-3 -2 1 1007.58 964.10 9.95 o
-2 -2 1 2387.65 2312.60 22.85 o
-1 -2 1 164.01 153.69 14.72 o
0 -2 1 5785.85 6156.76 133.76 o
1 -2 1 3454.76 3820.48 70.56 o
2 -2 1 385.22 376.53 6.39 o
3 -2 1 2.73 2.30 2.12 o
4 -2 1 2302.17 2280.00 36.32 o
5 -2 1 186.75 187.89 5.19 o
6 -2 1 42.82 43.25 4.71 o
7 -2 1 114.49 117.25 6.09 o
8 -2 1 232.57 233.31 7.65 o
-9 -1 1 59.83 67.04 8.64 o
-8 -1 1 96.67 96.88 5.52 o
-7 -1 1 481.13 453.74 9.68 o
-6 -1 1 364.14 367.39 8.53 o
-5 -1 1 34.69 40.38 6.88 o
-4 -1 1 264.78 262.82 4.51 o
-3 -1 1 1419.46 1440.23 11.07 o
-2 -1 1 143.07 158.33 3.34 o
-1 -1 1 897.89 863.43 9.84 o
0 -1 1 5439.14 5672.72 289.84 o
1 -1 1 1012.93 1017.43 15.12 o
2 -1 1 144.47 145.32 3.67 o
3 -1 1 7.47 15.57 5.84 o
4 -1 1 2349.92 2485.20 50.96 o
5 -1 1 67.57 63.83 4.01 o
6 -1 1 421.44 423.43 6.98 o
7 -1 1 336.59 324.61 6.23 o
8 -1 1 100.34 102.13 7.15 o
-8 0 1 144.17 139.47 5.60 o
-7 0 1 413.08 421.29 7.67 o
-6 0 1 0.43 2.19 2.85 o
-5 0 1 625.62 641.19 9.61 o
-4 0 1 3250.49 3399.27 79.44 o
-3 0 1 435.68 461.12 6.80 o
-2 0 1 246.74 211.07 3.57 o
-1 0 1 3228.97 2202.86 1306.36 o
1 0 1 27.06 18.47 2.40 o
2 0 1 1672.19 2136.47 41.52 o
3 0 1 2095.01 2117.10 17.52 o
4 0 1 365.94 389.44 5.31 o
5 0 1 167.63 159.79 4.57 o
6 0 1 267.60 257.63 6.22 o
7 0 1 87.41 89.66 5.20 o
8 0 1 5.48 6.10 4.63 o
-8 1 1 402.32 390.15 8.58 o
-7 1 1 13.19 15.53 4.87 o
-6 1 1 4.69 7.80 4.08 o
-5 1 1 1639.48 1664.76 16.26 o
-4 1 1 2297.32 2455.90 32.38 o
-3 1 1 785.60 859.90 11.76 o
-2 1 1 3068.84 3314.57 46.56 o
-1 1 1 12296.98 12352.73 112.50 o
1 1 1 356.87 219.06 74.45 o
2 1 1 32148.02 30707.44 309.85 o
3 1 1 1298.90 1323.90 12.56 o
4 1 1 3167.38 3512.97 49.37 o
5 1 1 1003.41 1003.37 17.76 o
6 1 1 2165.41 2138.11 20.21 o
7 1 1 186.87 183.94 5.38 o
8 1 1 140.80 127.17 5.14 o
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-7 2 1 88.71 82.25 4.51 o
-6 2 1 81.57 77.87 4.44 o
-5 2 1 2023.79 2037.98 24.15 o
-4 2 1 355.44 346.40 9.44 o
-3 2 1 538.85 554.08 11.20 o
-2 2 1 3388.79 3334.90 32.58 o
-1 2 1 2364.22 2493.89 29.84 o
0 2 1 2883.06 3236.61 31.45 o
1 2 1 4569.36 5039.19 45.48 o
2 2 1 2401.54 2411.20 16.72 o
3 2 1 3980.23 4508.57 52.82 o
4 2 1 90.18 89.22 2.64 o
5 2 1 1181.69 1190.35 12.64 o
6 2 1 428.16 419.70 8.40 o
7 2 1 104.26 107.61 6.76 o
8 2 1 391.87 363.27 7.69 o
9 2 1 158.08 174.00 14.65 o
-8 3 1 58.72 56.48 7.14 o
-7 3 1 43.94 40.02 4.19 o
-6 3 1 439.85 413.67 10.83 o
-5 3 1 758.34 715.68 16.32 o
-4 3 1 13.78 17.76 5.28 o
-3 3 1 1074.48 1107.35 15.44 o
-2 3 1 1241.14 1204.30 14.76 o
-1 3 1 3739.73 3999.76 110.32 o
0 3 1 8.38 9.25 3.37 o
1 3 1 2529.67 2633.09 76.72 o
2 3 1 2805.73 2996.92 23.67 o
3 3 1 2736.53 2809.80 23.40 o
4 3 1 344.64 307.49 29.02 o
5 3 1 505.05 508.69 6.52 o
6 3 1 21.00 23.60 2.84 o
7 3 1 220.32 223.41 5.57 o
8 3 1 255.96 199.04 122.08 o
9 3 1 97.62 103.82 8.31 o
-7 4 1 93.13 92.53 6.13 o
-6 4 1 336.36 326.00 10.91 o
-5 4 1 118.54 117.44 12.48 o
-4 4 1 3.16 6.23 3.57 o
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-1 4 1 935.43 860.17 25.04 o
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1 4 1 303.62 240.67 8.08 o
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3 4 1 705.98 661.27 7.81 o
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5 4 1 352.40 348.60 6.39 o
6 4 1 12.19 9.24 4.35 o
7 4 1 427.00 452.96 8.47 o
8 4 1 155.06 159.89 7.38 o
9 4 1 65.67 68.16 12.00 o
-7 5 1 201.56 138.71 104.80 o
-6 5 1 485.77 469.12 20.32 o
-5 5 1 73.80 73.28 12.64 o
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-3 5 1 514.19 506.94 10.34 o
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1 5 1 1656.86 1635.21 29.28 o
2 5 1 34.54 40.37 5.64 o
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6 5 1 444.81 424.87 8.47 o
7 5 1 373.89 386.08 10.37 o
8 5 1 50.90 32.44 13.43 o
-6 6 1 6.67 1.44 12.00 o
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-4 6 1 313.53 298.14 11.68 o
-3 6 1 1119.42 1092.17 18.94 o
-2 6 1 22.07 24.31 4.63 o
-1 6 1 1657.87 1657.79 74.88 o
0 6 1 2726.11 2743.07 88.08 o
1 6 1 320.53 353.89 15.60 o
2 6 1 172.85 178.36 6.99 o
3 6 1 2005.69 2029.03 46.80 o
4 6 1 52.51 53.65 4.70 o
5 6 1 412.78 393.99 7.93 o
6 6 1 628.82 620.79 10.36 o
7 6 1 569.77 562.22 10.28 o
8 6 1 5.50 3.32 4.74 o
-6 7 1 48.93 35.52 15.68 o
-5 7 1 4.62 5.12 6.20 o
-4 7 1 830.24 802.36 14.31 o
-3 7 1 35.67 32.72 8.99 o
-2 7 1 221.85 211.83 8.82 o
-1 7 1 1001.11 1020.32 56.64 o
0 7 1 295.54 292.80 11.12 o
1 7 1 295.64 296.55 19.52 o
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3 7 1 922.88 939.27 26.16 o
4 7 1 117.54 127.79 5.23 o
5 7 1 490.84 473.26 7.88 o
6 7 1 1046.22 1025.50 15.44 o
7 7 1 70.09 72.39 6.21 o
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-5 8 1 240.93 240.89 11.84 o
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0 8 1 132.02 118.30 7.92 o
1 8 1 376.57 353.28 19.04 o
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1 1 12 83.62 78.02 5.79 o
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1 2 12 6.88 5.43 4.62 o
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3 2 12 167.83 177.44 13.12 o
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0 3 12 38.71 38.31 4.33 o
1 3 12 125.92 133.42 5.80 o
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3 3 12 17.16 16.00 9.60 o
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1 4 12 558.44 526.69 11.66 o
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3 4 12 45.54 48.32 10.40 o
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1 5 12 273.88 261.17 8.13 o
2 5 12 9.80 6.24 3.80 o
3 5 12 166.59 179.04 13.44 o
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3 6 12 310.39 320.16 15.84 o
0 7 12 174.66 178.42 11.69 o
1 7 12 0.26 -2.93 4.92 o
2 7 12 232.15 231.48 11.88 o