#------------------------------------------------------------------------------
#$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $
#$Revision: 26848 $
#$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/64/2206474.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_2206474_Fobs
loop_
_publ_author_name
'Fu, Yun-Long'
'Xu, Zhi-Wei'
'Ren, Jia-Lin'
'Ng, Seik Weng'
_publ_section_title
;
 <i>catena</i>-Poly[piperazinium(2+)
 [ferrate(III)-\m-hydroxo-\k^2^<i>O</i>:<i>O</i>-di-\m-sulfato-\k^4^<i>O</i>:<i>O</i>']
 dihydrate]
;
_journal_coeditor_code           IS6107
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1641
_journal_page_last               m1643
_journal_volume                  61
_journal_year                    2005
_space_group_IT_number           2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                60.421
_cell_angle_beta                 76.616
_cell_angle_gamma                76.797
_cell_length_a                   7.0983
_cell_length_b                   10.4690
_cell_length_c                   10.5212
_exptl_crystal_F_000             402.00
_reflns_d_resolution_high        0.8409
_[local]_cod_data_source_file    is6107Isup2.hkl
_[local]_cod_data_source_block   I
#BEGIN Tags that were not found in dictionaries:
_shelx_title                     ' '
_shelx_refln_list_code           4
_shelx_f_calc_maximum            104.10
_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 3.89 3.97 0.70 o
2 0 0 7.67 5.54 1.38 o
3 0 0 45.85 50.46 3.31 o
4 0 0 16.50 10.28 3.53 o
5 0 0 78.87 81.10 10.02 o
6 0 0 5688.20 5589.71 155.01 o
7 0 0 21.74 19.41 6.30 o
8 0 0 724.47 700.64 31.51 o
-8 1 0 898.84 861.02 36.74 o
-7 1 0 90.11 85.71 10.25 o
-6 1 0 1872.36 1829.10 58.52 o
-5 1 0 935.63 952.64 33.79 o
-4 1 0 229.21 223.53 9.68 o
-3 1 0 1498.16 1743.86 34.29 o
-2 1 0 3579.03 4026.89 73.88 o
-1 1 0 1912.06 2119.77 39.05 o
0 1 0 9153.13 0.18 0.20 o
1 1 0 2816.50 3193.38 47.68 o
2 1 0 841.91 845.38 29.95 o
3 1 0 1.41 0.02 1.08 o
4 1 0 2327.87 2403.40 69.23 o
5 1 0 999.44 1005.72 23.20 o
6 1 0 981.14 983.51 23.90 o
7 1 0 789.56 798.91 31.72 o
8 1 0 282.33 314.40 18.93 o
-7 2 0 18.49 21.08 6.48 o
-6 2 0 1120.78 1163.76 41.89 o
-5 2 0 1944.06 1871.74 58.35 o
-4 2 0 1851.07 1897.26 38.00 o
-3 2 0 108.31 88.45 3.96 o
-2 2 0 9.85 13.83 1.51 o
-1 2 0 607.92 604.25 9.57 o
1 2 0 3073.71 3209.04 48.10 o
2 2 0 3943.64 4338.64 65.13 o
3 2 0 31.32 44.98 3.22 o
4 2 0 718.57 754.48 17.63 o
5 2 0 488.38 494.79 13.84 o
6 2 0 117.51 117.94 6.85 o
7 2 0 341.52 367.42 15.03 o
-7 3 0 29.44 24.02 7.17 o
-6 3 0 402.51 444.37 22.46 o
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-3 3 0 588.14 656.41 14.63 o
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-1 3 0 1312.49 1555.24 29.85 o
0 3 0 2520.08 2713.47 69.94 o
1 3 0 178.39 180.47 5.74 o
2 3 0 423.17 315.45 6.61 o
3 3 0 2323.74 2745.71 52.53 o
4 3 0 197.62 195.71 7.12 o
5 3 0 1.63 3.12 2.52 o
6 3 0 1733.68 1801.85 54.99 o
7 3 0 108.94 100.94 10.22 o
-7 4 0 243.54 260.98 18.05 o
-6 4 0 1153.82 1107.22 41.83 o
-5 4 0 224.50 230.79 14.83 o
-4 4 0 160.09 173.87 11.99 o
-3 4 0 320.34 267.50 13.47 o
-2 4 0 1770.08 1778.65 34.67 o
-1 4 0 104.03 127.86 4.57 o
0 4 0 3927.39 3958.68 73.14 o
1 4 0 168.55 135.93 5.14 o
2 4 0 235.18 233.30 15.86 o
3 4 0 16.59 23.75 2.10 o
4 4 0 1038.43 1121.87 24.51 o
5 4 0 385.03 377.65 17.48 o
6 4 0 1947.87 1839.12 56.61 o
7 4 0 625.60 588.72 25.71 o
-6 5 0 249.70 229.12 16.56 o
-5 5 0 544.84 530.15 24.93 o
-4 5 0 343.80 336.64 17.87 o
-3 5 0 450.43 456.35 19.79 o
-2 5 0 5226.15 5249.83 142.74 o
-1 5 0 613.30 555.86 13.18 o
0 5 0 769.40 869.79 18.84 o
1 5 0 3095.69 3366.26 63.84 o
2 5 0 2417.70 2453.13 48.04 o
3 5 0 169.15 167.39 7.20 o
4 5 0 2513.23 2520.78 50.66 o
5 5 0 863.17 788.22 29.56 o
6 5 0 157.27 160.54 12.72 o
7 5 0 602.46 575.77 26.55 o
-6 6 0 149.48 180.96 15.94 o
-5 6 0 6.66 7.60 5.71 o
-4 6 0 2796.38 2856.70 86.63 o
-3 6 0 310.89 307.04 16.49 o
-2 6 0 194.70 227.27 12.71 o
-1 6 0 270.41 250.35 7.96 o
0 6 0 8.81 1.16 1.61 o
2 6 0 6599.85 6451.80 119.60 o
3 6 0 195.33 189.38 8.96 o
4 6 0 345.79 336.70 11.61 o
5 6 0 18.68 15.73 5.89 o
6 6 0 39.83 50.08 8.67 o
7 6 0 0.60 4.62 5.83 o
-5 7 0 0.81 6.96 6.06 o
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-3 7 0 994.36 984.77 36.57 o
-2 7 0 513.82 503.66 21.70 o
-1 7 0 356.32 305.63 14.67 o
0 7 0 82.74 79.37 4.66 o
1 7 0 80.60 80.31 14.43 o
2 7 0 1889.76 2089.22 43.57 o
3 7 0 1735.09 1721.41 37.45 o
4 7 0 664.70 626.04 25.53 o
5 7 0 1.98 3.72 3.81 o
6 7 0 217.06 227.15 16.17 o
-4 8 0 204.60 201.67 15.71 o
-3 8 0 206.34 222.81 15.34 o
-2 8 0 1128.23 1163.51 40.76 o
-1 8 0 240.73 252.16 14.17 o
0 8 0 10.43 8.42 4.89 o
2 8 0 60.26 67.25 7.23 o
3 8 0 63.48 64.53 5.98 o
4 8 0 1383.85 1404.31 47.45 o
5 8 0 51.70 39.30 7.80 o
6 8 0 73.60 88.88 11.51 o
-3 9 0 51.36 53.60 9.84 o
-1 9 0 126.40 134.99 12.97 o
0 9 0 9.82 10.68 5.53 o
1 9 0 7.74 6.59 4.26 o
2 9 0 664.74 667.38 19.29 o
3 9 0 48.47 57.41 8.16 o
4 9 0 692.02 699.39 29.88 o
5 9 0 270.34 260.99 17.77 o
-2 10 0 95.32 85.90 12.20 o
-1 10 0 4.98 35.56 9.17 o
0 10 0 114.43 134.76 13.60 o
1 10 0 36.33 58.26 9.70 o
2 10 0 632.67 726.64 29.09 o
3 10 0 8.18 4.92 3.72 o
4 10 0 86.53 84.15 10.82 o
-2 -10 1 188.70 185.97 13.16 o
0 -10 1 608.69 736.72 34.20 o
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-3 -9 1 381.65 329.82 18.39 o
-2 -9 1 130.56 119.96 10.50 o
-1 -9 1 3.03 -0.89 1.97 o
0 -9 1 239.49 265.07 18.11 o
1 -9 1 96.47 104.58 12.51 o
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-5 -8 1 18.82 16.11 6.12 o
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-1 -8 1 15.75 9.42 3.42 o
0 -8 1 723.81 840.60 32.85 o
2 -8 1 526.70 555.12 25.09 o
3 -8 1 17.60 18.52 7.12 o
4 -8 1 35.50 51.21 10.09 o
-6 -7 1 742.02 774.15 33.69 o
-5 -7 1 258.64 249.54 16.11 o
-4 -7 1 200.75 182.22 12.94 o
-3 -7 1 494.33 539.69 23.18 o
-2 -7 1 5.98 11.57 3.48 o
-1 -7 1 685.42 678.56 68.20 o
0 -7 1 794.98 814.75 16.74 o
1 -7 1 26.56 26.04 5.51 o
2 -7 1 722.13 703.65 28.02 o
3 -7 1 812.63 910.06 35.28 o
4 -7 1 28.99 41.30 8.68 o
5 -7 1 263.02 253.65 18.51 o
-6 -6 1 116.79 145.79 13.38 o
-5 -6 1 742.64 795.36 31.72 o
-4 -6 1 138.75 159.45 11.40 o
-3 -6 1 96.08 104.85 6.31 o
-2 -6 1 2052.10 2138.06 43.80 o
-1 -6 1 549.07 580.66 15.40 o
0 -6 1 8.07 11.58 3.50 o
1 -6 1 425.70 438.98 12.43 o
2 -6 1 348.55 380.93 17.73 o
3 -6 1 0.02 -1.01 3.87 o
4 -6 1 657.19 635.90 27.86 o
5 -6 1 259.94 277.13 18.15 o
-7 -5 1 0.12 -2.65 5.12 o
-6 -5 1 68.48 72.51 9.57 o
-5 -5 1 54.28 38.66 7.10 o
-4 -5 1 2065.75 2065.80 61.29 o
-3 -5 1 90.57 92.89 5.50 o
-2 -5 1 2040.67 2149.92 43.09 o
-1 -5 1 55.63 56.63 3.98 o
0 -5 1 5.07 -0.75 1.00 o
1 -5 1 18.51 26.75 2.86 o
2 -5 1 2717.17 2850.75 81.74 o
3 -5 1 184.83 203.32 12.81 o
4 -5 1 748.99 755.13 30.34 o
5 -5 1 54.32 55.20 9.06 o
6 -5 1 49.52 66.68 10.51 o
-7 -4 1 17.00 13.94 6.33 o
-6 -4 1 732.69 683.32 27.56 o
-5 -4 1 381.05 380.16 18.12 o
-4 -4 1 958.42 967.40 22.32 o
-3 -4 1 313.18 308.86 7.48 o
-2 -4 1 478.17 498.90 10.33 o
-1 -4 1 1.11 7.75 1.96 o
1 -4 1 675.38 620.98 14.48 o
2 -4 1 930.63 834.02 18.53 o
3 -4 1 108.71 118.78 8.88 o
4 -4 1 78.90 76.10 8.66 o
5 -4 1 2.54 0.91 4.05 o
6 -4 1 503.92 438.29 22.87 o
7 -4 1 156.31 161.32 14.73 o
-7 -3 1 53.75 62.63 8.85 o
-6 -3 1 744.98 756.58 28.71 o
-5 -3 1 67.42 65.29 5.13 o
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0 -3 1 74.47 78.47 5.10 o
1 -3 1 2873.43 3150.59 81.27 o
2 -3 1 1054.31 1192.46 24.45 o
3 -3 1 5.91 6.14 1.78 o
5 -3 1 293.67 311.93 17.06 o
6 -3 1 28.64 30.45 6.79 o
7 -3 1 42.34 55.26 9.16 o
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-6 -2 1 12.77 7.84 3.01 o
-5 -2 1 2.82 4.70 2.95 o
-4 -2 1 1440.44 1507.25 31.57 o
-3 -2 1 186.60 219.04 7.18 o
-2 -2 1 4801.81 4690.74 70.46 o
-1 -2 1 19.16 32.98 1.77 o
0 -2 1 180.94 186.88 7.62 o
1 -2 1 13.23 12.33 1.51 o
2 -2 1 1335.55 1294.54 48.24 o
3 -2 1 419.43 420.15 11.67 o
4 -2 1 4312.11 4432.13 83.42 o
5 -2 1 709.01 715.57 28.16 o
6 -2 1 25.79 17.28 5.06 o
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0 -1 1 494.02 508.28 14.89 o
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2 -1 1 4504.14 4569.64 83.77 o
3 -1 1 7.03 8.33 2.52 o
4 -1 1 3905.11 4291.89 80.77 o
5 -1 1 904.80 918.24 21.53 o
6 -1 1 68.92 68.96 8.27 o
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8 -1 1 234.91 248.60 17.42 o
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1 0 1 993.41 1197.05 31.55 o
2 0 1 11.23 9.87 1.58 o
3 0 1 74.61 90.74 8.46 o
4 0 1 3273.99 3614.07 68.81 o
5 0 1 861.88 878.42 33.60 o
6 0 1 1609.72 1614.44 52.49 o
7 0 1 151.38 136.12 11.93 o
8 0 1 118.79 114.13 12.18 o
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-6 1 1 125.77 107.94 10.63 o
-5 1 1 0.01 1.61 3.93 o
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-2 1 1 10836.89 10889.50 196.19 o
-1 1 1 2.89 3.81 1.18 o
0 1 1 1645.57 1857.01 34.52 o
1 1 1 16.13 7.20 1.32 o
3 1 1 0.24 -1.21 0.95 o
4 1 1 5269.52 5583.25 103.73 o
5 1 1 0.21 0.17 2.20 o
6 1 1 420.76 416.08 18.94 o
7 1 1 2.06 5.18 4.20 o
8 1 1 31.31 41.16 8.08 o
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-6 2 1 95.83 106.43 10.91 o
-5 2 1 141.77 133.61 10.41 o
-4 2 1 2075.73 2159.10 42.57 o
-3 2 1 569.65 596.86 21.78 o
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-1 2 1 7068.52 7533.46 196.91 o
0 2 1 245.75 263.22 4.97 o
1 2 1 450.83 447.86 9.88 o
2 2 1 7310.52 7819.86 115.71 o
3 2 1 195.43 176.19 5.86 o
4 2 1 1285.05 1310.56 27.50 o
5 2 1 1443.32 1549.87 32.81 o
6 2 1 43.15 43.29 4.52 o
7 2 1 0.04 3.61 2.50 o
-7 3 1 183.81 182.78 15.41 o
-6 3 1 370.95 366.12 19.75 o
-5 3 1 152.71 150.90 11.48 o
-4 3 1 194.28 180.08 11.49 o
-3 3 1 65.64 80.33 3.14 o
-2 3 1 899.60 899.52 28.79 o
-1 3 1 329.51 278.02 11.02 o
0 3 1 8678.60 9378.44 168.65 o
1 3 1 3610.00 3666.54 67.26 o
2 3 1 15.66 10.53 2.37 o
3 3 1 2233.52 2603.26 75.89 o
4 3 1 165.02 138.36 5.64 o
5 3 1 215.63 208.67 7.92 o
6 3 1 1516.31 1595.48 49.58 o
7 3 1 533.61 470.24 21.84 o
8 3 1 410.76 452.56 22.35 o
-7 4 1 46.60 51.67 9.58 o
-6 4 1 1385.59 1305.34 46.95 o
-5 4 1 221.18 198.44 13.74 o
-4 4 1 364.19 310.55 16.05 o
-3 4 1 23.48 31.65 5.24 o
-2 4 1 2315.57 2372.78 67.78 o
-1 4 1 68.23 77.64 5.65 o
0 4 1 5195.38 5479.66 81.94 o
1 4 1 241.31 251.37 5.43 o
2 4 1 503.02 496.17 12.47 o
3 4 1 549.25 621.62 11.77 o
4 4 1 2024.71 2067.92 41.10 o
5 4 1 134.90 121.97 9.52 o
6 4 1 2958.68 3168.51 89.72 o
7 4 1 7.50 4.69 5.31 o
8 4 1 8.37 12.96 6.68 o
-6 5 1 510.15 452.59 23.88 o
-5 5 1 515.52 501.57 24.21 o
-4 5 1 23.47 24.75 6.23 o
-3 5 1 1214.18 1262.13 41.50 o
-2 5 1 3887.62 4140.11 114.16 o
-1 5 1 0.64 1.62 1.26 o
0 5 1 1870.60 2138.80 33.97 o
1 5 1 39.71 24.93 1.78 o
2 5 1 1734.64 1871.87 37.69 o
3 5 1 462.60 492.69 16.20 o
4 5 1 888.62 910.72 21.97 o
5 5 1 2.38 2.66 4.18 o
6 5 1 1023.13 980.34 35.72 o
7 5 1 173.36 192.54 14.13 o
-6 6 1 315.70 280.88 18.87 o
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-4 6 1 1483.80 1336.00 45.57 o
-3 6 1 541.22 546.07 23.24 o
-2 6 1 290.85 268.45 13.75 o
-1 6 1 308.42 288.85 8.31 o
0 6 1 1027.22 1044.95 18.58 o
1 6 1 211.50 227.98 7.22 o
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3 6 1 327.65 305.35 10.41 o
4 6 1 11.35 21.80 3.78 o
5 6 1 18.03 12.06 5.26 o
6 6 1 895.97 900.60 34.19 o
7 6 1 123.87 114.63 12.30 o
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-4 7 1 269.57 279.24 16.73 o
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-1 7 1 57.69 62.83 6.59 o
0 7 1 2022.01 2045.11 33.91 o
1 7 1 4.90 6.43 2.32 o
2 7 1 1760.93 1875.49 39.35 o
3 7 1 609.87 621.93 17.22 o
4 7 1 118.66 113.16 7.20 o
5 7 1 0.30 4.65 3.16 o
6 7 1 835.49 829.98 33.24 o
7 7 1 11.95 9.47 6.46 o
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-3 8 1 0.48 -1.01 4.72 o
-2 8 1 381.95 409.66 19.73 o
-1 8 1 542.97 532.76 16.11 o
0 8 1 300.96 334.43 18.09 o
1 8 1 1860.18 1810.47 38.62 o
2 8 1 367.83 353.93 15.53 o
3 8 1 0.19 -0.81 3.74 o
4 8 1 123.84 115.94 7.64 o
5 8 1 470.86 407.87 20.83 o
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-3 9 1 57.03 39.78 8.35 o
-1 9 1 57.41 69.32 9.91 o
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2 9 1 1579.44 1539.95 35.19 o
3 9 1 329.03 331.14 12.85 o
4 9 1 528.92 519.51 23.87 o
5 9 1 38.77 37.52 7.62 o
6 9 1 63.44 67.29 9.93 o
-2 10 1 1.83 -0.49 4.88 o
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0 10 1 326.63 323.30 19.69 o
1 10 1 10.65 21.64 6.78 o
2 10 1 1577.37 1571.36 36.60 o
3 10 1 2.58 3.89 3.20 o
4 10 1 2.36 2.65 4.37 o
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1 11 1 25.57 20.46 7.46 o
2 11 1 209.67 216.20 16.58 o
3 11 1 18.31 23.92 6.21 o
-3 -9 2 232.48 227.31 15.42 o
-2 -9 2 115.21 99.36 10.17 o
-1 -9 2 118.32 153.74 11.50 o
1 -9 2 4.29 15.87 7.17 o
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3 -8 2 37.75 25.26 7.74 o
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-1 -7 2 1.01 5.89 2.68 o
1 -7 2 66.79 58.53 7.55 o
2 -7 2 10.64 8.56 5.20 o
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-4 -6 2 9.30 17.56 5.35 o
-3 -6 2 836.08 834.22 30.82 o
-2 -6 2 1311.41 1309.79 42.08 o
-1 -6 2 46.64 41.27 8.49 o
0 -6 2 826.51 742.53 26.03 o
1 -6 2 104.63 99.82 5.78 o
2 -6 2 65.65 74.12 8.36 o
3 -6 2 197.67 208.64 13.77 o
4 -6 2 168.70 166.89 13.37 o
5 -6 2 160.16 142.50 13.83 o
-6 -5 2 221.82 219.23 15.74 o
-5 -5 2 3.06 2.10 4.34 o
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-3 -5 2 1150.24 1204.55 39.53 o
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-1 -5 2 79.33 80.77 7.10 o
0 -5 2 136.00 116.43 8.10 o
1 -5 2 7.60 13.37 3.61 o
2 -5 2 1834.06 1770.86 29.01 o
3 -5 2 492.13 544.06 23.48 o
4 -5 2 216.27 186.84 13.58 o
5 -5 2 2.74 11.24 6.04 o
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1 10 10 24.87 34.65 7.64 o
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1 11 10 334.51 323.63 19.54 o
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1 7 11 55.34 62.72 6.72 o
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1 8 11 110.26 113.85 11.49 o
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3 8 11 26.47 36.31 7.16 o
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5 8 11 0.43 -5.00 4.17 o
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3 10 11 0.01 4.82 3.05 o
1 3 12 112.94 103.93 12.47 o
2 3 12 66.98 70.61 10.86 o
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1 4 12 505.27 539.62 19.13 o
2 4 12 29.13 30.57 7.54 o
3 4 12 21.38 26.04 6.99 o
0 5 12 569.44 623.40 23.55 o
1 5 12 153.29 176.36 10.60 o
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3 5 12 1.37 9.15 5.66 o
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1 6 12 0.62 -0.90 2.89 o
2 6 12 28.39 31.47 7.21 o
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1 7 12 0.91 -0.07 4.17 o
2 7 12 82.79 86.83 8.22 o
3 7 12 81.78 76.34 10.80 o
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1 8 12 0.08 4.27 5.40 o
2 8 12 65.87 72.91 9.61 o
3 8 12 25.50 33.26 7.33 o