#------------------------------------------------------------------------------
#$Date: 2016-04-06 16:34:18 +0300 (Wed, 06 Apr 2016) $
#$Revision: 181868 $
#$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/98/2019870.hkl $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_2019870
_cell_angle_alpha                90.000
_cell_angle_beta                 90.000
_cell_angle_gamma                90.000
_cell_length_a                   6.8001
_cell_length_b                   8.8015
_cell_length_c                   17.4805
_exptl_crystal_F_000             464.00
_reflns_d_resolution_high        0.8205
_cod_data_source_file            wq30851sup2.hkl
_cod_data_source_block           1
#BEGIN Tags that were not found in dictionaries:
_shelx_title                     ' CAP_Ac in P2(1)2(1)2(1)'
_shelx_refln_list_code           4
_shelx_f_calc_maximum            117.21
_shelx_f_squared_multiplier      1.000
#END Tags that were not found in dictionaries
loop_
_space_group_symop_operation_xyz
'x, y, z'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'
'-x+1/2, -y, z+1/2'
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 13739.19 14703.60 398.29 o
4 0 0 77.63 68.58 1.63 o
6 0 0 1570.52 1436.44 39.39 o
8 0 0 1222.61 1205.26 30.73 o
1 1 0 252.19 232.09 3.57 o
2 1 0 1514.44 1541.57 24.51 o
3 1 0 501.84 558.23 8.73 o
4 1 0 2.16 3.49 0.30 o
5 1 0 3.85 2.94 0.37 o
6 1 0 2.21 3.14 0.44 o
7 1 0 128.23 130.13 3.03 o
8 1 0 81.48 84.88 1.94 o
0 2 0 1255.98 1196.89 27.50 o
1 2 0 5.12 3.47 0.33 o
2 2 0 599.83 603.09 11.35 o
3 2 0 129.02 129.72 1.89 o
4 2 0 333.35 367.12 4.83 o
5 2 0 282.80 273.75 5.24 o
6 2 0 274.64 277.33 6.07 o
7 2 0 90.63 81.68 1.86 o
8 2 0 285.82 267.28 5.04 o
1 3 0 480.58 494.55 7.60 o
2 3 0 879.78 879.06 12.95 o
3 3 0 797.33 781.06 10.38 o
4 3 0 527.61 495.36 6.75 o
5 3 0 277.49 280.73 6.12 o
6 3 0 58.29 63.98 1.33 o
7 3 0 249.93 232.38 3.49 o
0 4 0 3896.15 3688.29 92.02 o
1 4 0 334.88 326.67 4.56 o
2 4 0 2161.23 1975.74 24.34 o
3 4 0 164.27 152.11 2.49 o
4 4 0 1301.45 1287.84 26.49 o
5 4 0 13.16 14.97 0.88 o
6 4 0 829.18 800.47 12.00 o
7 4 0 10.76 11.92 0.60 o
1 5 0 120.43 130.84 2.34 o
2 5 0 21.38 24.90 0.78 o
3 5 0 412.87 453.73 7.91 o
4 5 0 848.54 880.63 20.64 o
5 5 0 6.49 8.60 0.51 o
6 5 0 191.26 191.19 3.98 o
7 5 0 87.93 99.20 2.13 o
0 6 0 5.46 4.93 0.52 o
1 6 0 8.62 9.66 0.56 o
2 6 0 228.62 224.51 5.25 o
3 6 0 2.97 3.76 0.47 o
4 6 0 794.72 821.74 17.04 o
5 6 0 115.68 111.14 2.66 o
6 6 0 553.53 544.97 9.79 o
1 7 0 226.65 214.16 5.11 o
2 7 0 46.81 46.26 1.66 o
3 7 0 4.07 4.69 0.56 o
4 7 0 238.36 232.79 3.30 o
5 7 0 2.28 4.73 0.51 o
6 7 0 18.24 21.30 0.80 o
0 8 0 202.64 194.16 10.11 o
1 8 0 25.19 28.87 0.89 o
2 8 0 395.74 382.36 5.81 o
3 8 0 76.63 74.09 1.74 o
4 8 0 149.54 153.44 2.81 o
5 8 0 12.62 10.83 0.58 o
1 9 0 126.83 115.40 3.05 o
2 9 0 120.42 126.73 3.29 o
3 9 0 36.41 38.39 1.16 o
4 9 0 42.66 42.54 1.06 o
0 10 0 1249.04 1338.61 48.48 o
1 10 0 1.07 1.46 0.29 o
2 10 0 216.80 218.17 4.15 o
3 10 0 14.79 15.10 0.60 o
1 0 1 184.91 208.82 3.94 o
2 0 1 2898.86 2870.92 58.39 o
3 0 1 1306.42 1336.92 23.49 o
4 0 1 97.28 99.40 1.56 o
5 0 1 227.51 236.07 4.22 o
6 0 1 61.66 60.38 1.87 o
7 0 1 205.07 204.19 4.37 o
8 0 1 33.08 30.35 0.95 o
-8 1 1 110.16 109.36 2.20 o
-7 1 1 276.10 285.59 6.36 o
-6 1 1 43.78 46.53 2.34 o
-5 1 1 334.98 327.22 6.19 o
-4 1 1 811.07 798.58 9.43 o
-3 1 1 808.60 800.46 11.60 o
-2 1 1 220.20 215.27 4.14 o
-1 1 1 1804.30 1819.35 28.20 o
0 1 1 1652.13 1586.73 46.63 o
1 1 1 1700.52 1711.15 34.77 o
2 1 1 275.14 263.15 4.89 o
3 1 1 844.55 862.69 13.81 o
4 1 1 846.73 826.60 9.54 o
5 1 1 345.86 333.73 5.64 o
6 1 1 63.93 61.36 3.48 o
7 1 1 243.47 255.82 5.47 o
8 1 1 83.52 86.47 2.12 o
-8 2 1 404.69 405.09 7.48 o
-7 2 1 177.47 180.74 3.92 o
-6 2 1 1235.90 1176.73 20.33 o
-5 2 1 832.34 848.16 15.88 o
-4 2 1 988.92 944.55 12.44 o
-3 2 1 648.74 631.11 8.74 o
-2 2 1 997.98 965.86 13.83 o
-1 2 1 2976.14 2926.95 54.24 o
0 2 1 3950.32 3650.52 65.73 o
1 2 1 3164.41 3147.33 55.43 o
2 2 1 935.36 912.26 17.40 o
3 2 1 626.66 619.01 7.66 o
4 2 1 999.90 961.48 11.79 o
5 2 1 782.58 794.35 11.98 o
6 2 1 1251.60 1178.59 20.16 o
7 2 1 188.44 191.05 3.56 o
8 2 1 411.58 416.12 7.55 o
-7 3 1 8.58 8.57 0.42 o
-6 3 1 13.49 15.62 0.60 o
-5 3 1 29.56 37.69 1.43 o
-4 3 1 97.56 102.39 1.96 o
-3 3 1 508.94 564.59 7.55 o
-2 3 1 625.21 622.41 9.02 o
-1 3 1 559.66 587.49 8.74 o
0 3 1 1928.27 1921.86 28.32 o
1 3 1 540.22 561.80 9.82 o
2 3 1 618.63 612.48 8.69 o
3 3 1 525.13 589.51 8.09 o
4 3 1 94.44 96.26 1.68 o
5 3 1 36.46 41.30 1.16 o
7 3 1 11.61 10.68 0.53 o
-7 4 1 73.25 74.35 1.74 o
-6 4 1 36.70 36.69 1.18 o
-5 4 1 73.45 70.51 2.23 o
-4 4 1 63.09 65.07 1.93 o
-3 4 1 393.70 377.09 5.99 o
-2 4 1 637.40 658.33 8.70 o
-1 4 1 68.25 74.60 1.65 o
0 4 1 3132.18 3354.49 55.43 o
1 4 1 50.78 61.25 1.16 o
2 4 1 627.37 645.42 8.24 o
3 4 1 389.56 369.59 5.52 o
4 4 1 54.05 55.28 1.62 o
5 4 1 80.04 79.02 2.31 o
6 4 1 41.33 38.89 1.02 o
7 4 1 64.46 66.26 1.52 o
-7 5 1 131.32 135.25 3.07 o
-6 5 1 248.25 253.25 4.61 o
-5 5 1 38.09 38.79 0.94 o
-4 5 1 263.44 276.48 6.60 o
-3 5 1 179.51 189.23 3.87 o
-2 5 1 209.98 198.69 3.76 o
-1 5 1 524.94 524.65 7.46 o
0 5 1 8.05 5.04 0.36 o
1 5 1 544.37 547.11 7.03 o
2 5 1 206.52 196.17 3.04 o
3 5 1 203.21 208.42 3.75 o
4 5 1 316.67 324.87 6.75 o
5 5 1 32.46 32.17 0.99 o
6 5 1 252.35 262.64 5.12 o
7 5 1 121.50 124.31 2.62 o
-6 6 1 59.40 58.28 1.50 o
-5 6 1 785.02 781.09 13.88 o
-4 6 1 59.74 55.66 1.93 o
-3 6 1 2585.67 2513.56 46.66 o
-2 6 1 208.63 196.49 4.83 o
-1 6 1 296.59 282.51 4.21 o
0 6 1 1038.98 999.22 14.54 o
1 6 1 277.96 266.75 5.18 o
2 6 1 224.28 210.28 4.28 o
3 6 1 2556.60 2508.46 46.41 o
4 6 1 74.76 68.56 2.35 o
5 6 1 769.31 761.08 13.75 o
6 6 1 51.08 49.24 1.41 o
-6 7 1 122.45 123.52 2.51 o
-5 7 1 189.32 197.87 4.72 o
-4 7 1 155.38 148.07 2.64 o
-3 7 1 59.83 60.65 2.04 o
-2 7 1 73.90 75.29 2.29 o
-1 7 1 121.87 123.90 2.89 o
0 7 1 518.30 516.11 11.03 o
1 7 1 119.22 124.78 3.31 o
2 7 1 75.86 76.93 2.35 o
3 7 1 64.54 66.15 2.11 o
4 7 1 160.81 156.45 2.36 o
5 7 1 199.46 202.09 4.08 o
6 7 1 129.19 125.08 2.85 o
-5 8 1 137.83 133.45 3.14 o
-4 8 1 99.05 98.43 2.27 o
-3 8 1 43.94 49.00 1.78 o
-2 8 1 31.59 31.35 1.14 o
-1 8 1 727.07 703.16 10.94 o
0 8 1 47.74 57.75 2.27 o
1 8 1 714.76 691.49 9.56 o
2 8 1 39.10 39.21 1.04 o
3 8 1 54.68 59.70 1.47 o
4 8 1 107.32 105.05 1.90 o
5 8 1 145.59 141.45 3.11 o
-4 9 1 151.66 157.98 3.66 o
-2 9 1 249.56 262.52 5.10 o
-1 9 1 90.32 98.63 5.61 o
0 9 1 239.90 234.56 4.17 o
1 9 1 119.86 122.49 2.46 o
2 9 1 236.13 255.77 5.08 o
3 9 1 63.68 61.01 1.39 o
4 9 1 169.51 171.48 2.85 o
-2 10 1 146.51 139.43 2.74 o
-1 10 1 41.34 43.24 1.26 o
0 10 1 196.74 194.36 4.54 o
1 10 1 30.20 33.25 1.03 o
2 10 1 133.14 128.68 2.69 o
0 0 2 1196.74 1208.24 30.82 o
1 0 2 1015.29 1020.89 16.08 o
2 0 2 31.84 32.45 1.01 o
3 0 2 875.66 838.63 12.82 o
4 0 2 0.91 0.72 0.28 o
5 0 2 1176.81 1166.69 19.05 o
6 0 2 15.23 15.06 0.88 o
7 0 2 183.51 186.12 4.67 o
8 0 2 0.57 1.55 0.35 o
-8 1 2 56.68 61.22 1.46 o
-7 1 2 20.27 23.17 1.74 o
-6 1 2 314.78 309.15 6.40 o
-5 1 2 82.51 90.40 2.24 o
-4 1 2 1609.96 1591.96 21.67 o
-3 1 2 897.20 911.07 12.21 o
-2 1 2 585.36 588.82 8.41 o
-1 1 2 1459.18 1467.48 24.26 o
0 1 2 435.19 443.74 11.53 o
1 1 2 1418.08 1365.63 24.98 o
2 1 2 661.22 662.86 11.50 o
3 1 2 891.42 940.60 14.13 o
4 1 2 1608.74 1567.57 18.11 o
5 1 2 91.65 96.99 1.90 o
6 1 2 286.46 276.32 5.58 o
7 1 2 25.23 26.15 0.84 o
8 1 2 46.50 53.42 1.64 o
-8 2 2 45.94 46.25 1.32 o
-7 2 2 72.38 81.39 2.41 o
-6 2 2 148.00 145.76 2.12 o
-5 2 2 672.77 704.95 13.66 o
-4 2 2 162.64 155.10 2.51 o
-3 2 2 870.99 948.86 12.36 o
-2 2 2 157.98 159.96 3.15 o
-1 2 2 2936.28 3130.82 57.37 o
0 2 2 7.37 9.23 0.53 o
1 2 2 2920.25 3035.27 64.72 o
2 2 2 157.11 160.21 3.71 o
3 2 2 864.73 941.65 10.59 o
4 2 2 166.00 158.37 2.25 o
5 2 2 671.76 683.78 11.09 o
6 2 2 153.86 147.46 2.19 o
7 2 2 68.65 75.24 1.62 o
8 2 2 46.43 46.57 1.38 o
-7 3 2 80.51 81.34 2.07 o
-6 3 2 21.17 25.78 0.73 o
-5 3 2 393.21 395.60 8.42 o
-4 3 2 591.38 571.79 10.36 o
-3 3 2 338.85 338.53 4.67 o
-2 3 2 1506.85 1547.84 22.47 o
-1 3 2 1675.46 1691.04 25.85 o
0 3 2 32.79 39.79 1.20 o
1 3 2 1659.87 1686.47 30.34 o
2 3 2 1443.15 1450.94 19.48 o
3 3 2 328.50 324.87 4.60 o
4 3 2 593.63 578.02 7.33 o
5 3 2 412.07 409.64 6.81 o
7 3 2 86.83 88.11 1.87 o
-7 4 2 261.51 262.79 4.87 o
-6 4 2 9.13 11.87 0.66 o
-5 4 2 1171.54 1134.11 22.16 o
-4 4 2 591.40 628.56 12.50 o
-3 4 2 2494.32 2417.42 34.68 o
-2 4 2 186.34 187.71 2.99 o
-1 4 2 530.63 527.54 8.29 o
0 4 2 595.46 617.61 8.82 o
1 4 2 627.00 614.16 7.04 o
2 4 2 188.18 186.86 2.73 o
3 4 2 2522.52 2461.85 33.28 o
4 4 2 560.57 599.41 11.04 o
5 4 2 1148.02 1106.52 19.60 o
6 4 2 5.23 9.53 1.35 o
7 4 2 249.07 250.92 4.38 o
-7 5 2 77.80 76.43 2.34 o
-6 5 2 54.52 55.28 1.62 o
-5 5 2 158.30 157.03 2.47 o
-4 5 2 264.01 256.31 5.72 o
-3 5 2 246.62 251.71 4.83 o
-2 5 2 396.60 415.73 7.21 o
-1 5 2 396.08 387.31 5.64 o
0 5 2 334.64 382.10 6.29 o
1 5 2 401.84 396.00 5.01 o
2 5 2 397.00 408.30 5.48 o
3 5 2 256.63 258.73 4.74 o
4 5 2 262.34 245.01 5.02 o
5 5 2 163.27 158.00 2.46 o
6 5 2 56.81 57.07 1.63 o
7 5 2 72.02 70.63 1.45 o
-6 6 2 38.30 39.23 1.38 o
-5 6 2 148.43 151.40 3.13 o
-4 6 2 93.65 98.46 2.81 o
-3 6 2 91.34 89.67 2.52 o
-2 6 2 22.24 19.15 0.84 o
-1 6 2 607.37 573.05 8.39 o
0 6 2 1.26 1.24 0.28 o
1 6 2 569.32 549.95 9.88 o
2 6 2 19.32 18.66 0.75 o
3 6 2 76.53 76.81 2.09 o
4 6 2 99.96 105.63 2.89 o
5 6 2 170.64 168.99 3.52 o
6 6 2 39.63 38.77 1.17 o
-6 7 2 332.93 344.65 6.30 o
-5 7 2 295.25 288.55 6.48 o
-4 7 2 944.40 923.51 12.63 o
-3 7 2 209.75 210.59 3.69 o
-2 7 2 1476.00 1449.24 28.94 o
-1 7 2 138.60 149.80 5.71 o
0 7 2 406.94 395.27 8.69 o
1 7 2 139.70 148.68 3.82 o
2 7 2 1374.08 1390.72 28.89 o
3 7 2 218.11 223.45 3.03 o
4 7 2 923.35 904.47 10.73 o
5 7 2 295.41 289.07 4.51 o
6 7 2 345.60 352.94 6.26 o
-5 8 2 103.48 106.27 2.73 o
-4 8 2 51.44 51.98 1.36 o
-3 8 2 433.16 438.42 9.55 o
-2 8 2 64.12 60.87 1.60 o
-1 8 2 612.55 604.31 9.66 o
0 8 2 13.89 16.20 0.67 o
1 8 2 611.43 608.44 8.85 o
2 8 2 56.72 52.74 1.20 o
3 8 2 450.19 453.98 6.76 o
4 8 2 43.27 44.30 1.05 o
5 8 2 126.85 127.09 2.41 o
-4 9 2 118.11 117.16 2.73 o
-3 9 2 1.79 2.60 0.41 o
-2 9 2 20.88 16.71 0.90 o
-1 9 2 5.06 7.22 0.62 o
0 9 2 198.09 173.36 3.65 o
1 9 2 5.52 7.22 0.49 o
2 9 2 22.14 18.49 0.72 o
3 9 2 2.13 2.78 0.35 o
4 9 2 122.14 117.86 2.09 o
-2 10 2 64.85 67.62 1.59 o
-1 10 2 150.27 155.34 3.01 o
0 10 2 28.89 29.04 1.09 o
1 10 2 134.80 142.36 3.00 o
2 10 2 71.91 71.21 1.83 o
1 0 3 1710.78 1670.28 36.49 o
2 0 3 470.12 510.17 10.26 o
3 0 3 538.71 588.95 7.54 o
4 0 3 2.67 3.32 0.36 o
5 0 3 163.43 174.89 3.67 o
6 0 3 0.84 1.77 0.35 o
7 0 3 131.48 131.14 2.44 o
8 0 3 111.73 104.53 2.61 o
-8 1 3 51.59 50.87 1.16 o
-7 1 3 455.44 431.15 6.81 o
-6 1 3 172.58 176.52 4.28 o
-5 1 3 1901.31 1884.01 33.20 o
-4 1 3 27.35 27.92 0.84 o
-3 1 3 2760.07 2775.11 32.47 o
-2 1 3 863.50 923.00 12.48 o
-1 1 3 2618.61 2542.67 41.27 o
0 1 3 5057.35 5283.31 96.80 o
1 1 3 2835.25 2698.89 54.76 o
2 1 3 877.30 921.24 22.52 o
3 1 3 2702.54 2754.49 35.32 o
4 1 3 36.28 34.36 0.84 o
5 1 3 1825.10 1780.79 29.80 o
6 1 3 183.63 184.42 4.24 o
7 1 3 478.12 452.59 7.46 o
8 1 3 55.32 55.54 1.55 o
-8 2 3 145.02 139.88 2.85 o
-7 2 3 55.85 56.84 1.47 o
-6 2 3 94.47 88.07 1.72 o
-5 2 3 251.36 258.65 5.12 o
-4 2 3 338.04 310.25 4.56 o
-3 2 3 1292.90 1292.85 16.24 o
-2 2 3 2695.05 2781.59 49.74 o
-1 2 3 8001.35 8477.39 136.75 o
0 2 3 2110.76 2106.57 45.94 o
1 2 3 7880.13 7870.84 155.98 o
2 2 3 2925.84 2981.65 51.84 o
3 2 3 1207.77 1206.77 14.55 o
4 2 3 354.41 329.47 4.32 o
5 2 3 260.91 265.23 4.63 o
6 2 3 99.58 90.36 1.56 o
7 2 3 62.06 63.60 1.53 o
8 2 3 146.54 144.90 2.83 o
-7 3 3 340.85 340.30 5.78 o
-6 3 3 5.39 4.89 0.47 o
-5 3 3 136.70 125.68 3.76 o
-4 3 3 25.03 30.74 1.10 o
-3 3 3 234.59 232.59 3.36 o
-2 3 3 500.63 527.81 8.04 o
-1 3 3 415.26 386.38 7.35 o
0 3 3 25.71 24.11 1.11 o
1 3 3 385.40 362.95 6.79 o
2 3 3 532.54 545.99 6.73 o
3 3 3 191.66 198.14 2.96 o
4 3 3 21.05 27.22 0.74 o
5 3 3 139.40 128.86 2.84 o
6 3 3 2.93 3.76 0.29 o
7 3 3 331.73 332.45 6.43 o
-7 4 3 191.14 196.03 3.97 o
-6 4 3 306.39 301.26 5.70 o
-5 4 3 60.60 64.50 2.07 o
-4 4 3 17.49 19.75 0.86 o
-3 4 3 500.30 503.60 7.23 o
-2 4 3 137.63 147.64 2.64 o
-1 4 3 1153.62 1239.18 16.60 o
0 4 3 358.25 347.00 4.87 o
1 4 3 1120.97 1206.69 14.73 o
2 4 3 169.07 176.53 2.51 o
3 4 3 479.16 482.34 7.12 o
4 4 3 18.32 20.29 0.77 o
5 4 3 67.87 67.59 1.68 o
6 4 3 284.30 274.02 4.60 o
7 4 3 203.02 203.05 3.24 o
-7 5 3 172.33 168.86 3.98 o
-6 5 3 57.63 57.34 1.72 o
-5 5 3 29.90 31.81 0.85 o
-4 5 3 106.24 99.14 2.81 o
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3 5 3 1067.05 1115.01 19.89 o
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5 5 3 33.21 34.77 0.82 o
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0 6 3 544.95 544.64 9.58 o
1 6 3 102.78 108.17 2.34 o
2 6 3 222.91 226.35 4.12 o
3 6 3 1877.05 1865.72 33.88 o
4 6 3 47.79 44.11 1.55 o
5 6 3 449.52 446.85 7.61 o
6 6 3 42.88 43.93 0.93 o
-6 7 3 38.41 35.77 0.94 o
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-4 7 3 71.82 69.63 1.87 o
-3 7 3 249.65 229.34 3.56 o
-2 7 3 154.77 154.80 3.93 o
-1 7 3 51.02 51.08 1.80 o
0 7 3 223.83 219.47 5.23 o
1 7 3 49.86 51.53 1.79 o
2 7 3 155.52 154.76 3.48 o
3 7 3 244.18 230.58 3.12 o
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5 7 3 41.49 44.07 1.04 o
6 7 3 33.79 32.22 0.91 o
-5 8 3 185.86 183.99 5.10 o
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0 8 3 6.74 7.25 0.42 o
1 8 3 716.71 683.51 9.83 o
2 8 3 43.84 44.46 1.11 o
3 8 3 75.88 76.63 1.57 o
4 8 3 298.84 299.26 5.11 o
5 8 3 188.80 187.83 3.55 o
-3 9 3 341.63 355.85 7.58 o
-1 9 3 334.78 334.05 6.95 o
0 9 3 156.40 149.41 3.24 o
1 9 3 309.14 306.33 5.46 o
2 9 3 56.01 58.45 1.41 o
3 9 3 356.63 361.19 5.91 o
4 9 3 19.51 20.46 0.64 o
-2 10 3 28.94 28.30 0.87 o
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1 10 3 4.00 3.81 0.35 o
2 10 3 31.35 32.92 1.03 o
1 0 4 244.65 258.58 4.06 o
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