#------------------------------------------------------------------------------
#$Date: 2018-11-23 05:59:55 +0200 (Fri, 23 Nov 2018) $
#$Revision: 212143 $
#$URL: file:///home/coder/svn-repositories/cod/hkl/2/24/27/2242759.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_2242759
_cell_angle_alpha                90.000
_cell_angle_beta                 92.318
_cell_angle_gamma                90.000
_cell_length_a                   7.2964
_cell_length_b                   5.9451
_cell_length_c                   18.2253
_exptl_crystal_F_000             614.00
_reflns_d_resolution_high        0.6700
_cod_data_source_file            wm5469Isup2.hkl
_cod_data_source_block           I
_shelx_title                     ' PIHS_a.res in P2/n'
_shelx_refln_list_code           4
_shelx_f_calc_maximum            292.28
_shelx_f_squared_multiplier      1.000
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y, -z+1/2'
'-x, -y, -z'
'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 83267.64 90605.40 3451.06 o
4 0 0 44697.44 47838.38 1417.71 o
6 0 0 26406.11 27902.22 789.99 o
8 0 0 9876.89 10068.10 267.51 o
10 0 0 4345.73 3660.67 2279.06 o
0 1 0 835.95 918.64 27.37 o
1 1 0 8.49 65.62 2.54 o
2 1 0 626.14 600.88 14.18 o
3 1 0 1103.53 1240.78 23.30 o
4 1 0 497.70 551.88 12.31 o
5 1 0 75.32 105.38 6.61 o
6 1 0 733.26 767.88 17.88 o
7 1 0 3.65 14.10 5.22 o
8 1 0 778.35 823.78 35.49 o
9 1 0 8.81 8.36 14.58 o
10 1 0 403.45 330.93 75.11 o
0 2 0 73621.80 66401.30 1893.70 o
1 2 0 9399.92 9650.17 139.72 o
2 2 0 25353.56 24705.24 449.65 o
3 2 0 1558.12 1534.02 22.29 o
4 2 0 24251.89 24764.81 456.67 o
5 2 0 2037.69 2089.88 34.96 o
6 2 0 17158.46 17932.71 328.82 o
7 2 0 741.75 701.00 28.92 o
8 2 0 7309.91 7816.69 201.94 o
9 2 0 352.35 321.91 78.53 o
10 2 0 3457.03 3764.00 175.21 o
0 3 0 11096.79 11234.62 329.71 o
1 3 0 331.97 383.61 7.29 o
2 3 0 2147.04 2289.37 31.65 o
3 3 0 213.41 234.37 8.04 o
4 3 0 1027.15 1066.60 21.44 o
5 3 0 43.63 56.07 7.28 o
6 3 0 1350.80 1410.67 31.50 o
7 3 0 32.51 50.55 12.92 o
8 3 0 829.92 882.62 52.20 o
9 3 0 54.70 41.15 15.94 o
10 3 0 479.84 382.92 148.92 o
0 4 0 18112.74 18013.54 428.28 o
1 4 0 7648.52 7715.26 110.19 o
2 4 0 13208.34 13142.46 214.07 o
3 4 0 4205.29 4302.27 66.76 o
4 4 0 11589.48 11953.85 204.78 o
5 4 0 3840.42 3974.82 72.37 o
6 4 0 7111.23 7429.43 133.67 o
7 4 0 1265.92 1344.80 63.82 o
8 4 0 3427.09 3699.54 146.33 o
9 4 0 766.03 777.20 102.97 o
0 5 0 3404.07 3497.93 70.01 o
1 5 0 1468.56 1518.19 35.91 o
2 5 0 1102.61 1058.43 46.17 o
3 5 0 901.02 909.94 19.94 o
4 5 0 1455.16 1462.19 32.30 o
5 5 0 590.81 610.63 23.64 o
6 5 0 1740.28 1688.93 62.00 o
7 5 0 363.70 308.79 93.87 o
8 5 0 987.72 1010.18 89.80 o
0 6 0 3144.13 3130.30 134.18 o
1 6 0 2604.93 2698.67 59.98 o
2 6 0 2201.08 2230.08 57.62 o
3 6 0 2504.65 2574.68 64.40 o
4 6 0 1914.56 1912.67 58.22 o
5 6 0 2411.89 2432.43 68.75 o
6 6 0 1285.46 1343.69 95.47 o
7 6 0 1070.69 1145.22 92.66 o
8 6 0 799.65 765.66 252.64 o
0 7 0 2502.15 2652.04 142.75 o
1 7 0 1769.01 1846.80 88.62 o
2 7 0 1686.38 1785.90 83.55 o
3 7 0 1158.07 1208.69 68.16 o
4 7 0 1858.16 1956.51 89.77 o
5 7 0 1108.36 1137.62 60.33 o
6 7 0 1254.85 1318.17 97.43 o
0 8 0 252.40 275.10 68.95 o
1 8 0 1372.61 1496.47 90.03 o
2 8 0 161.01 156.02 34.72 o
3 8 0 983.86 1035.91 75.36 o
4 8 0 201.92 227.67 59.59 o
-9 0 1 6794.28 7125.70 318.25 o
-7 0 1 11681.63 12358.75 332.03 o
-5 0 1 24947.65 25567.76 684.14 o
-3 0 1 38227.87 39028.75 1368.92 o
1 0 1 37263.06 38166.74 1492.43 o
3 0 1 6139.31 6343.63 129.61 o
5 0 1 12649.29 13080.76 303.72 o
7 0 1 8330.87 8725.30 213.55 o
9 0 1 3432.02 3581.16 180.85 o
-10 1 1 1.05 6.13 16.39 o
-9 1 1 819.50 830.82 59.97 o
-8 1 1 15.30 23.06 8.85 o
-7 1 1 2245.06 2233.67 44.63 o
-6 1 1 114.80 123.42 8.45 o
-5 1 1 3418.15 3576.57 56.30 o
-4 1 1 23.80 31.87 4.66 o
-3 1 1 878.40 986.73 16.38 o
-2 1 1 22.34 65.68 3.49 o
-1 1 1 16039.07 17314.52 253.82 o
0 1 1 265.86 330.03 5.07 o
1 1 1 19514.88 20743.15 311.22 o
2 1 1 8.66 42.37 4.14 o
3 1 1 4072.66 4161.04 52.79 o
4 1 1 99.06 116.01 4.89 o
5 1 1 6146.34 6396.57 95.59 o
6 1 1 2.90 20.20 3.60 o
7 1 1 1881.06 1986.40 35.05 o
8 1 1 2.78 8.90 7.54 o
9 1 1 1783.35 1612.19 134.55 o
10 1 1 23.24 19.85 18.48 o
-10 2 1 301.03 266.19 81.00 o
-9 2 1 4626.13 4977.67 166.43 o
-8 2 1 515.09 531.20 36.16 o
-7 2 1 8341.20 8431.39 151.42 o
-6 2 1 244.53 358.43 26.10 o
-5 2 1 16563.78 16997.70 305.04 o
-4 2 1 2415.11 2425.07 38.23 o
-3 2 1 23906.14 24340.30 434.32 o
-2 2 1 3003.15 2993.94 37.39 o
-1 2 1 39640.10 41303.73 830.39 o
0 2 1 877.79 883.65 15.60 o
1 2 1 55620.67 58028.68 1167.12 o
2 2 1 257.78 348.40 12.67 o
3 2 1 20030.38 20467.85 346.19 o
4 2 1 365.17 458.45 16.72 o
5 2 1 16080.63 16730.10 341.65 o
6 2 1 669.06 619.57 30.74 o
7 2 1 7352.83 7869.29 172.80 o
8 2 1 163.02 160.45 24.47 o
9 2 1 3173.99 2804.18 193.80 o
10 2 1 57.96 37.41 22.64 o
-10 3 1 95.31 36.94 45.13 o
-9 3 1 1304.81 1411.99 82.53 o
-8 3 1 274.97 218.92 56.58 o
-7 3 1 2089.14 2063.02 44.65 o
-6 3 1 621.67 610.35 20.87 o
-5 3 1 3605.84 3638.50 62.80 o
-4 3 1 504.26 571.98 15.87 o
-3 3 1 3645.41 3639.31 52.18 o
-2 3 1 1949.91 1966.04 27.64 o
-1 3 1 5664.01 5730.43 76.59 o
0 3 1 4013.83 4080.22 51.06 o
1 3 1 3013.11 2954.80 80.35 o
2 3 1 1516.98 1579.96 22.29 o
3 3 1 826.31 983.57 37.99 o
4 3 1 2532.37 2525.02 41.47 o
5 3 1 4057.97 4149.29 66.65 o
6 3 1 678.60 681.09 17.93 o
7 3 1 2240.53 2406.71 66.04 o
8 3 1 222.31 204.18 47.95 o
9 3 1 1492.96 1540.65 74.62 o
10 3 1 265.07 226.31 90.84 o
-9 4 1 1886.86 2111.26 92.73 o
-8 4 1 967.10 1065.42 67.09 o
-7 4 1 3779.03 4082.13 127.38 o
-6 4 1 1073.96 1131.36 32.06 o
-5 4 1 5958.35 6214.83 112.61 o
-4 4 1 2794.88 2796.19 51.08 o
-3 4 1 5699.69 5687.85 88.61 o
-2 4 1 2563.99 2597.80 40.59 o
-1 4 1 10062.76 10059.79 152.23 o
0 4 1 2105.35 2103.05 29.39 o
1 4 1 12302.74 12433.66 235.89 o
2 4 1 1433.00 1417.19 20.55 o
3 4 1 5799.47 5712.73 88.01 o
4 4 1 780.27 847.76 22.37 o
5 4 1 5574.12 5691.46 98.48 o
6 4 1 813.43 835.57 24.30 o
7 4 1 2394.58 2619.93 89.37 o
8 4 1 303.43 267.41 62.94 o
9 4 1 1533.86 1674.72 96.06 o
-8 5 1 614.78 536.01 157.08 o
-7 5 1 1193.10 1251.68 69.69 o
-6 5 1 899.80 961.60 34.09 o
-5 5 1 2188.96 2274.87 52.26 o
-4 5 1 1565.50 1623.38 38.27 o
-3 5 1 3238.56 3289.45 55.69 o
-2 5 1 2982.56 2967.95 46.16 o
-1 5 1 4702.67 4783.92 82.53 o
0 5 1 2601.71 2694.70 50.81 o
1 5 1 5854.65 5903.61 114.93 o
2 5 1 974.83 1051.03 32.05 o
3 5 1 3377.30 3337.77 74.06 o
4 5 1 2129.17 2075.45 39.99 o
5 5 1 4075.30 3919.81 163.67 o
6 5 1 1444.01 1488.49 53.38 o
7 5 1 2204.70 2288.57 91.01 o
8 5 1 556.02 603.93 79.21 o
-8 6 1 720.78 659.71 137.63 o
-7 6 1 1080.45 1099.97 76.08 o
-6 6 1 803.78 571.95 207.18 o
-5 6 1 1499.14 1595.77 56.46 o
-4 6 1 1117.18 1148.85 46.32 o
-3 6 1 1613.87 1657.24 49.21 o
-2 6 1 1257.54 1333.77 37.45 o
-1 6 1 2520.41 2573.10 50.19 o
0 6 1 1813.63 1855.85 39.65 o
1 6 1 1795.71 1875.15 48.00 o
2 6 1 1246.82 1283.70 40.18 o
3 6 1 1232.62 1309.03 44.16 o
4 6 1 1116.28 1116.91 43.89 o
5 6 1 1976.03 2064.66 66.54 o
6 6 1 721.15 737.14 67.61 o
7 6 1 836.31 925.07 83.09 o
-6 7 1 1353.03 1447.23 93.27 o
-5 7 1 1386.45 1304.39 156.61 o
-4 7 1 2391.77 2518.15 118.91 o
-3 7 1 1676.40 1709.80 92.37 o
-2 7 1 3210.91 3476.42 132.72 o
-1 7 1 1960.07 2033.50 94.30 o
0 7 1 3786.28 3945.85 137.75 o
1 7 1 2291.72 2351.49 97.30 o
2 7 1 2595.32 2746.30 106.24 o
3 7 1 1555.07 1566.39 82.54 o
4 7 1 2716.59 2810.90 117.06 o
5 7 1 1589.92 1572.18 81.08 o
6 7 1 2016.64 2174.42 130.17 o
-4 8 1 490.99 497.32 69.03 o
-3 8 1 228.83 202.64 41.56 o
-2 8 1 520.00 552.21 60.92 o
-1 8 1 388.65 434.45 53.13 o
0 8 1 599.94 621.47 69.93 o
1 8 1 268.42 273.28 48.05 o
2 8 1 254.79 225.33 42.37 o
3 8 1 237.17 251.64 47.54 o
4 8 1 418.56 408.97 71.02 o
-10 0 2 2448.59 2029.55 1285.94 o
-8 0 2 6691.51 7108.22 196.26 o
-6 0 2 11065.83 11322.55 284.32 o
-4 0 2 21774.06 22088.72 565.59 o
-2 0 2 31183.96 31885.05 877.37 o
2 0 2 47512.48 51379.09 1960.14 o
4 0 2 44008.76 46127.99 1328.74 o
6 0 2 16590.02 17420.64 446.82 o
8 0 2 7617.79 7258.34 340.12 o
10 0 2 4502.53 3561.76 2203.89 o
-10 1 2 1399.59 1422.46 96.46 o
-9 1 2 154.73 120.19 32.44 o
-8 1 2 2838.18 2853.25 60.78 o
-7 1 2 153.11 157.40 12.14 o
-6 1 2 3650.78 3659.37 63.84 o
-5 1 2 114.32 160.76 9.09 o
-4 1 2 7489.80 7504.41 113.88 o
-3 1 2 37.91 61.21 4.60 o
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-1 1 2 924.43 953.59 11.29 o
0 1 2 15701.13 16164.18 370.18 o
1 1 2 552.60 582.53 6.67 o
2 1 2 783.52 870.16 9.68 o
3 1 2 269.41 324.94 9.43 o
4 1 2 687.40 821.81 19.27 o
5 1 2 112.68 129.09 10.62 o
6 1 2 2197.42 2199.80 90.56 o
7 1 2 99.78 100.72 13.00 o
8 1 2 672.10 637.95 25.36 o
9 1 2 12.37 11.49 13.53 o
10 1 2 961.00 990.32 81.78 o
-10 2 2 1941.96 2091.96 129.47 o
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-7 2 2 363.15 396.84 18.40 o
-6 2 2 9107.71 9465.80 165.00 o
-5 2 2 357.51 466.45 16.05 o
-4 2 2 17719.72 17751.82 310.40 o
-3 2 2 1988.19 1963.07 29.66 o
-2 2 2 27247.87 28120.32 503.14 o
-1 2 2 1188.86 1193.55 15.54 o
0 2 2 28663.63 26652.01 711.43 o
1 2 2 80.57 142.87 8.12 o
2 2 2 17268.74 17596.05 278.32 o
3 2 2 2097.27 2156.12 30.07 o
4 2 2 14750.28 14811.05 241.47 o
5 2 2 1134.89 1214.36 32.03 o
6 2 2 9199.71 9528.69 197.54 o
7 2 2 239.03 306.07 23.07 o
8 2 2 4588.46 4528.51 119.08 o
9 2 2 217.64 174.41 48.41 o
10 2 2 3082.32 3169.41 153.62 o
-10 3 2 1005.61 1080.38 100.67 o
-9 3 2 438.37 403.84 87.79 o
-8 3 2 2021.82 2076.38 83.85 o
-7 3 2 471.45 487.33 22.79 o
-6 3 2 2216.83 2270.83 45.56 o
-5 3 2 875.87 925.22 24.11 o
-4 3 2 4408.05 4573.09 71.83 o
-3 3 2 905.07 889.58 19.68 o
-2 3 2 2987.15 2948.10 41.46 o
-1 3 2 2121.50 2125.35 28.11 o
0 3 2 5495.48 5383.96 81.66 o
1 3 2 1292.98 1318.88 23.48 o
2 3 2 5530.94 5441.28 85.18 o
3 3 2 105.61 139.42 6.73 o
4 3 2 5366.66 5463.04 81.77 o
5 3 2 341.61 373.47 12.30 o
6 3 2 3480.49 3615.50 83.47 o
7 3 2 157.77 171.45 19.42 o
8 3 2 1060.72 1124.65 54.84 o
9 3 2 39.85 25.66 15.23 o
10 3 2 1032.30 750.76 543.01 o
-9 4 2 527.72 455.05 106.48 o
-8 4 2 2801.03 2976.72 118.12 o
-7 4 2 930.87 1040.04 57.56 o
-6 4 2 3713.68 3790.16 77.68 o
-5 4 2 534.73 599.52 23.46 o
-4 4 2 6432.90 6490.38 109.08 o
-3 4 2 1395.76 1387.93 27.53 o
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-1 4 2 2327.98 2291.11 33.21 o
0 4 2 14178.33 13813.54 264.47 o
1 4 2 788.84 820.98 20.98 o
2 4 2 8260.97 8082.35 148.04 o
3 4 2 1311.13 1294.71 23.26 o
4 4 2 6244.16 6194.03 117.42 o
5 4 2 1703.15 1717.02 41.49 o
6 4 2 5904.22 5801.17 179.70 o
7 4 2 789.29 860.02 50.12 o
8 4 2 2568.50 2843.26 110.09 o
9 4 2 526.34 444.24 103.46 o
-8 5 2 1725.00 1862.16 92.09 o
-7 5 2 1098.31 1169.77 64.03 o
-6 5 2 2159.68 2239.92 57.37 o
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-4 5 2 3919.71 3946.23 74.71 o
-3 5 2 2674.47 2730.20 48.91 o
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-1 5 2 3010.58 3114.96 46.38 o
0 5 2 4386.72 4508.65 84.05 o
1 5 2 2627.75 2685.11 56.91 o
2 5 2 3159.43 3139.89 64.37 o
3 5 2 1588.30 1579.30 40.45 o
4 5 2 3085.23 2914.97 51.91 o
5 5 2 2138.62 2165.24 47.97 o
6 5 2 1997.67 1930.84 62.12 o
7 5 2 686.04 706.64 60.77 o
8 5 2 874.78 796.48 165.29 o
-8 6 2 658.61 712.78 85.59 o
-7 6 2 652.30 598.03 205.14 o
-6 6 2 720.32 773.73 55.12 o
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0 6 2 2701.65 2759.12 59.20 o
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2 6 2 1935.98 1968.81 52.50 o
3 6 2 571.34 601.93 28.45 o
4 6 2 1911.10 1952.02 61.48 o
5 6 2 1083.73 1083.64 43.51 o
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1 7 2 2737.78 2855.46 109.72 o
2 7 2 1809.76 1871.65 79.32 o
3 7 2 2096.05 2171.05 96.18 o
4 7 2 1867.99 1966.32 71.27 o
5 7 2 2197.01 2291.21 112.34 o
6 7 2 1475.84 1588.57 110.27 o
-4 8 2 356.70 407.34 75.47 o
-3 8 2 410.52 424.07 58.59 o
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0 8 2 448.65 519.43 66.41 o
1 8 2 614.04 627.67 69.48 o
2 8 2 260.64 294.91 45.89 o
3 8 2 483.44 501.67 64.10 o
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-5 0 3 31371.29 32387.29 941.15 o
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6 1 3 11.82 12.15 5.97 o
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2 2 3 1260.12 1179.88 15.78 o
3 2 3 32402.32 32353.72 601.78 o
4 2 3 1010.21 1041.78 25.42 o
5 2 3 26922.90 27938.60 641.56 o
6 2 3 922.50 990.76 43.77 o
7 2 3 10083.66 10453.24 232.42 o
8 2 3 348.54 325.17 37.29 o
9 2 3 5567.72 5891.76 224.87 o
10 2 3 343.41 312.82 84.89 o
-10 3 3 71.90 41.45 20.32 o
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-8 3 3 263.45 221.09 55.28 o
-7 3 3 1170.56 1180.52 33.99 o
-6 3 3 14.89 29.96 8.18 o
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-4 3 3 100.63 123.45 9.25 o
-3 3 3 2801.26 2814.66 42.29 o
-2 3 3 148.03 154.32 7.14 o
-1 3 3 1517.91 1598.17 22.85 o
0 3 3 256.12 291.77 10.60 o
1 3 3 2601.13 2647.21 44.60 o
2 3 3 20.13 38.15 3.12 o
3 3 3 1042.28 1084.32 18.27 o
4 3 3 26.99 30.70 4.66 o
5 3 3 988.77 963.24 18.25 o
6 3 3 218.29 235.49 19.33 o
7 3 3 468.72 518.08 30.37 o
8 3 3 124.84 68.92 24.45 o
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10 3 3 53.58 18.12 28.38 o
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1 1 22 2.17 10.65 11.76 o
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1 3 22 71.89 67.37 18.43 o
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1 1 23 571.59 582.66 37.60 o
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1 2 23 1943.03 2037.43 71.77 o
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3 2 23 2003.36 2180.36 103.90 o
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1 3 23 631.46 629.85 45.87 o
2 3 23 116.65 121.28 23.56 o
3 3 23 708.72 723.92 66.59 o
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1 4 23 937.45 937.07 69.11 o
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1 1 24 17.76 16.20 12.55 o
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1 2 24 168.88 134.87 24.43 o
2 2 24 2593.03 2673.65 94.78 o
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0 3 24 212.01 190.18 30.34 o
1 3 24 23.16 32.48 16.59 o
2 3 24 275.51 256.04 34.26 o
3 3 24 16.42 43.93 24.38 o
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1 0 25 1422.60 1502.99 85.52 o
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0 1 25 1.30 6.39 11.42 o
1 1 25 485.61 496.30 42.83 o
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3 1 25 865.55 851.10 59.62 o
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0 2 25 163.15 122.78 24.55 o
1 2 25 1190.49 1263.49 60.91 o
2 2 25 108.32 91.55 27.19 o
3 2 25 1524.98 1672.43 108.52 o
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0 3 25 194.46 167.27 33.87 o
1 3 25 464.31 470.35 47.98 o
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2 0 26 1347.52 1397.85 93.88 o
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-1 1 26 27.55 27.34 17.72 o
0 1 26 512.12 532.15 44.55 o
1 1 26 38.65 44.80 21.66 o
2 1 26 474.66 455.06 40.96 o
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-1 2 26 53.05 48.37 24.60 o
0 2 26 1139.16 1183.03 74.97 o
1 2 26 56.61 60.20 22.88 o
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0 1 27 0.49 3.90 21.10 o