#------------------------------------------------------------------------------
#$Date: 2023-04-05 18:27:39 +0300 (Wed, 05 Apr 2023) $
#$Revision: 282414 $
#$URL: file:///home/coder/svn-repositories/cod/hkl/2/31/20/2312042.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_2312042
_cell_angle_alpha                90.000
_cell_angle_beta                 90.000
_cell_angle_gamma                90.000
_cell_length_a                   7.2781
_cell_length_b                   13.4581
_cell_length_c                   22.4129
_exptl_crystal_F_000             1240.00
_reflns_d_resolution_high        0.8101
_cod_data_source_file            bm5151BaBTC-2sup3.hkl
_cod_data_source_block           BaBTC-2
_shelx_title                     ' neddle_100_a.res in P2(1)2(1)2(1)'
_shelx_refln_list_code           4
_shelx_f_calc_maximum            373.86
_shelx_f_squared_multiplier      1.000
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -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 1863.42 1484.10 48.81 o
4 0 0 24542.98 23719.39 241.04 o
6 0 0 826.68 783.90 101.71 o
8 0 0 704.15 866.88 167.08 o
1 1 0 11645.81 9873.04 63.83 o
2 1 0 25655.43 26894.88 135.43 o
3 1 0 3189.11 2850.76 49.94 o
4 1 0 195.31 233.70 20.24 o
5 1 0 1168.78 1160.76 46.17 o
6 1 0 632.45 438.74 49.62 o
7 1 0 209.37 126.48 44.45 o
8 1 0 162.12 136.91 77.86 o
0 2 0 2810.54 3151.16 99.24 o
1 2 0 16476.41 16661.78 88.16 o
2 2 0 4566.01 4672.10 44.34 o
3 2 0 11864.14 12639.56 140.04 o
4 2 0 8326.53 9396.04 105.67 o
5 2 0 7210.24 7365.93 107.21 o
6 2 0 1665.27 1577.88 66.12 o
7 2 0 1333.46 1404.59 89.48 o
8 2 0 304.31 288.00 84.94 o
1 3 0 81.19 153.22 8.32 o
2 3 0 37298.64 35936.70 172.30 o
3 3 0 2237.23 2007.33 45.02 o
4 3 0 1339.68 1604.35 50.67 o
5 3 0 908.20 852.11 46.21 o
6 3 0 5645.22 6026.56 138.14 o
7 3 0 591.36 456.54 67.85 o
8 3 0 7.05 2.70 81.50 o
0 4 0 49835.73 46871.95 456.02 o
1 4 0 78.55 139.29 4.08 o
2 4 0 324.45 63.04 19.99 o
3 4 0 2560.05 2229.45 50.65 o
4 4 0 3881.31 3293.95 66.14 o
5 4 0 872.39 889.39 32.03 o
6 4 0 191.68 152.53 38.57 o
7 4 0 187.89 372.52 65.81 o
8 4 0 1148.62 1041.34 96.74 o
1 5 0 18571.63 18309.05 139.42 o
2 5 0 3431.81 3394.53 64.05 o
3 5 0 1719.55 1746.05 47.94 o
4 5 0 1171.57 1514.06 52.11 o
5 5 0 2376.69 2663.25 84.87 o
6 5 0 607.85 1058.87 66.07 o
7 5 0 335.85 200.34 49.07 o
8 5 0 55.05 22.61 72.72 o
0 6 0 7129.89 6251.19 173.32 o
1 6 0 11074.89 11213.35 177.82 o
2 6 0 196.19 221.48 23.51 o
3 6 0 1761.87 1909.75 53.97 o
4 6 0 5873.02 5291.51 55.03 o
5 6 0 1763.56 1397.44 59.60 o
6 6 0 129.73 90.87 40.56 o
7 6 0 322.89 187.43 78.05 o
8 6 0 133.15 412.48 167.40 o
1 7 0 415.47 405.21 39.06 o
2 7 0 2550.68 2840.69 58.81 o
3 7 0 79.31 59.21 26.90 o
4 7 0 123.95 44.07 37.53 o
5 7 0 192.28 342.53 40.53 o
6 7 0 2384.69 2086.45 98.30 o
7 7 0 373.99 413.27 52.04 o
8 7 0 176.82 65.18 78.07 o
0 8 0 5644.46 6031.91 160.27 o
1 8 0 4106.97 4625.65 122.74 o
2 8 0 485.87 466.54 37.32 o
3 8 0 3748.20 4180.64 91.42 o
4 8 0 3409.57 3818.43 102.99 o
5 8 0 741.40 1029.03 74.75 o
6 8 0 254.58 256.84 50.41 o
7 8 0 307.62 388.28 35.05 o
1 9 0 3002.18 3072.39 154.98 o
2 9 0 14.14 0.00 63.53 o
3 9 0 3284.70 3222.04 109.30 o
4 9 0 75.35 66.51 33.72 o
5 9 0 729.84 908.85 73.47 o
6 9 0 162.08 66.25 74.44 o
7 9 0 721.01 673.74 34.82 o
0 10 0 20161.68 21343.98 254.63 o
1 10 0 2089.96 2426.11 117.76 o
2 10 0 94.17 86.74 29.16 o
3 10 0 163.29 0.00 46.39 o
4 10 0 10680.28 11092.18 162.95 o
5 10 0 569.49 501.97 55.48 o
6 10 0 84.74 141.07 76.86 o
7 10 0 113.38 145.08 10.85 o
1 11 0 274.80 229.92 46.75 o
2 11 0 26542.88 24787.93 377.32 o
3 11 0 8.32 38.24 48.37 o
4 11 0 148.74 218.64 71.85 o
5 11 0 501.44 510.21 38.56 o
6 11 0 1845.10 1764.52 122.49 o
0 12 0 3577.28 3484.03 147.30 o
1 12 0 1656.05 1399.55 84.16 o
2 12 0 2058.84 2092.27 130.27 o
3 12 0 2290.43 2442.25 146.06 o
4 12 0 13.48 74.60 63.22 o
5 12 0 562.14 358.80 76.23 o
6 12 0 543.97 636.29 103.05 o
1 13 0 1405.43 1415.02 101.94 o
2 13 0 8599.78 8835.21 258.75 o
3 13 0 3044.03 2404.33 151.52 o
4 13 0 848.12 682.38 61.27 o
5 13 0 379.15 398.48 72.57 o
0 14 0 2887.75 2940.81 277.96 o
1 14 0 7.35 110.52 86.82 o
2 14 0 6.80 0.00 90.68 o
3 14 0 28.91 278.92 78.65 o
4 14 0 8050.09 7999.06 283.83 o
1 15 0 392.49 261.39 102.68 o
2 15 0 3346.70 3491.22 226.71 o
3 15 0 113.24 78.72 87.53 o
0 16 0 436.82 495.60 156.41 o
1 16 0 662.15 731.02 125.85 o
2 16 0 65.52 80.05 98.12 o
1 0 1 24.92 61.60 16.11 o
2 0 1 51579.52 49965.56 150.74 o
3 0 1 291.31 246.85 22.05 o
4 0 1 42.07 125.86 24.71 o
5 0 1 6.03 39.82 23.18 o
6 0 1 5471.60 5203.23 289.79 o
7 0 1 174.98 50.92 42.36 o
8 0 1 0.08 170.29 64.91 o
-8 1 1 381.06 312.50 70.87 o
-7 1 1 566.29 752.39 68.93 o
-6 1 1 857.51 794.23 49.64 o
-5 1 1 2898.45 3460.43 81.66 o
-4 1 1 5703.62 6181.88 84.68 o
-3 1 1 6361.06 6673.74 79.03 o
-2 1 1 76382.58 72968.98 575.16 o
-1 1 1 10828.11 11457.64 134.09 o
1 1 1 10840.95 10764.13 85.78 o
2 1 1 76410.33 72705.76 435.68 o
3 1 1 6418.57 6557.24 87.39 o
4 1 1 5768.61 6033.94 115.79 o
5 1 1 2897.94 3347.26 155.61 o
6 1 1 858.98 817.30 33.48 o
7 1 1 568.29 814.62 71.40 o
8 1 1 388.49 393.85 95.43 o
-8 2 1 84.18 164.44 65.11 o
-7 2 1 299.96 225.19 50.24 o
-6 2 1 351.98 727.06 51.62 o
-5 2 1 2161.48 2539.69 72.92 o
-4 2 1 10954.74 11502.10 114.76 o
-3 2 1 10780.28 12296.47 107.22 o
-2 2 1 1437.80 1377.21 38.73 o
-1 2 1 16863.44 15928.11 86.40 o
0 2 1 3299.36 3300.24 85.38 o
1 2 1 16906.75 15186.33 101.97 o
2 2 1 1462.93 1630.68 37.90 o
3 2 1 10774.83 12107.64 132.66 o
4 2 1 10983.23 11338.94 166.55 o
5 2 1 2178.50 2357.68 95.50 o
6 2 1 355.95 665.01 47.03 o
7 2 1 295.05 178.41 52.33 o
8 2 1 82.77 256.93 100.44 o
-8 3 1 486.72 434.39 85.30 o
-7 3 1 102.31 55.01 35.26 o
-6 3 1 267.65 428.64 53.25 o
-5 3 1 565.30 670.00 45.39 o
-4 3 1 13923.74 13911.92 140.40 o
-3 3 1 760.12 828.37 30.33 o
-2 3 1 367.24 523.02 26.85 o
-1 3 1 4455.59 4034.00 38.16 o
0 3 1 65317.16 62185.44 231.20 o
1 3 1 4450.06 4060.36 35.97 o
2 3 1 370.66 553.51 26.78 o
3 3 1 744.55 816.49 31.27 o
4 3 1 14061.95 13711.48 139.97 o
5 3 1 568.82 606.98 49.64 o
6 3 1 264.09 420.67 44.94 o
7 3 1 100.76 71.74 50.71 o
8 3 1 494.86 684.07 86.28 o
-8 4 1 1477.56 1239.63 126.65 o
-7 4 1 2.19 0.00 44.12 o
-6 4 1 2446.60 2305.81 88.35 o
-5 4 1 183.25 328.26 40.69 o
-4 4 1 1224.38 1064.09 38.49 o
-3 4 1 221.27 238.44 27.79 o
-2 4 1 13210.42 13168.09 125.00 o
-1 4 1 5976.73 5154.99 59.59 o
0 4 1 218.40 241.14 21.31 o
1 4 1 5976.94 5374.70 50.12 o
2 4 1 13162.16 12746.71 112.82 o
3 4 1 209.43 449.21 27.70 o
4 4 1 1227.61 1095.84 40.66 o
5 4 1 185.22 301.25 32.94 o
6 4 1 2448.77 2320.26 87.64 o
7 4 1 2.40 20.30 57.88 o
8 4 1 1480.10 1185.77 149.56 o
-8 5 1 439.18 101.55 73.97 o
-7 5 1 802.32 1217.96 78.95 o
-6 5 1 1677.19 1676.68 84.96 o
-5 5 1 2071.33 1983.76 68.02 o
-4 5 1 437.84 393.78 30.91 o
-3 5 1 5708.02 4668.84 74.61 o
-2 5 1 1002.33 892.64 42.55 o
-1 5 1 16260.69 14932.67 116.86 o
0 5 1 57.42 0.00 17.15 o
1 5 1 16250.10 14780.25 189.74 o
2 5 1 991.00 926.83 39.99 o
3 5 1 5700.48 4674.37 75.86 o
4 5 1 450.41 412.87 31.17 o
5 5 1 2068.53 2155.01 73.32 o
6 5 1 1691.32 1814.50 84.57 o
7 5 1 804.51 1137.94 81.74 o
8 5 1 435.27 345.35 101.92 o
-8 6 1 333.05 445.38 149.25 o
-7 6 1 461.67 446.03 42.33 o
-6 6 1 698.36 730.17 42.77 o
-5 6 1 770.78 525.50 39.00 o
-4 6 1 753.73 779.15 41.57 o
-3 6 1 3052.85 2687.53 63.48 o
-2 6 1 1803.26 2029.32 39.90 o
-1 6 1 6336.42 7133.45 111.87 o
0 6 1 5407.00 5535.94 92.86 o
1 6 1 6331.65 7286.24 96.34 o
2 6 1 1820.41 2354.77 42.58 o
3 6 1 3047.34 2569.33 64.20 o
4 6 1 769.82 808.04 44.55 o
5 6 1 781.63 558.58 44.08 o
6 6 1 705.66 663.42 44.73 o
7 6 1 460.23 494.33 50.61 o
8 6 1 336.80 278.99 142.50 o
-8 7 1 534.29 426.61 100.81 o
-7 7 1 224.76 332.70 26.63 o
-6 7 1 1124.03 984.99 78.82 o
-5 7 1 109.57 0.00 33.39 o
-4 7 1 6803.11 6440.72 136.78 o
-3 7 1 400.59 250.59 29.44 o
-2 7 1 1608.79 1866.53 55.14 o
-1 7 1 386.65 235.62 23.89 o
0 7 1 5749.95 5823.78 90.52 o
1 7 1 390.69 212.95 28.83 o
2 7 1 1606.97 1812.22 52.74 o
3 7 1 404.20 242.94 35.68 o
4 7 1 6737.44 6559.89 143.09 o
5 7 1 107.92 0.00 34.42 o
6 7 1 1126.27 992.20 76.08 o
7 7 1 224.99 283.18 27.72 o
8 7 1 537.29 447.86 99.38 o
-7 8 1 37.78 7.15 67.38 o
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-5 8 1 1402.79 1857.98 81.38 o
-4 8 1 880.01 750.68 47.94 o
-3 8 1 694.17 832.92 42.85 o
-2 8 1 6755.40 6450.29 106.04 o
-1 8 1 2711.94 2737.91 71.83 o
0 8 1 304.24 244.97 23.82 o
1 8 1 2718.25 2524.51 85.47 o
2 8 1 6774.30 6510.26 166.25 o
3 8 1 701.60 795.50 46.49 o
4 8 1 863.62 683.63 52.85 o
5 8 1 1411.91 1907.26 87.59 o
6 8 1 1087.51 805.05 80.25 o
7 8 1 39.49 140.07 53.02 o
-7 9 1 238.66 406.53 87.70 o
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-3 9 1 3896.84 4029.78 105.35 o
-2 9 1 4001.36 3694.06 86.02 o
-1 9 1 7172.07 8327.24 196.90 o
0 9 1 2567.36 2072.92 68.06 o
1 9 1 7150.22 8443.31 246.04 o
2 9 1 4023.35 3744.47 109.01 o
3 9 1 3900.32 4065.62 96.44 o
4 9 1 1172.59 1164.14 59.96 o
5 9 1 1052.71 999.48 61.69 o
6 9 1 2562.60 2561.09 192.61 o
7 9 1 233.66 239.90 25.09 o
-7 10 1 378.58 150.81 70.65 o
-6 10 1 1061.63 1582.35 171.55 o
-5 10 1 1.92 143.74 57.73 o
-4 10 1 4217.21 4536.92 125.28 o
-3 10 1 2278.46 2142.55 81.40 o
-2 10 1 7437.25 7904.14 172.09 o
-1 10 1 323.57 483.78 107.27 o
0 10 1 114.93 136.18 25.03 o
1 10 1 324.82 582.89 70.56 o
2 10 1 7319.60 7828.37 169.58 o
3 10 1 2249.82 2233.93 100.89 o
4 10 1 4242.07 4538.79 121.13 o
5 10 1 1.87 119.89 52.81 o
6 10 1 1039.86 1274.77 119.12 o
7 10 1 378.04 375.80 70.19 o
-6 11 1 151.02 127.07 69.85 o
-5 11 1 28.26 62.74 57.88 o
-4 11 1 3264.90 2837.19 138.02 o
-3 11 1 1283.12 1503.68 92.97 o
-2 11 1 1245.92 1463.40 129.09 o
-1 11 1 1730.45 1516.32 98.03 o
0 11 1 3943.27 3526.24 84.72 o
1 11 1 1725.86 1408.91 102.72 o
2 11 1 1254.02 1461.36 130.05 o
3 11 1 1290.62 1836.21 118.28 o
4 11 1 3261.67 3050.37 144.35 o
5 11 1 28.36 139.58 57.22 o
6 11 1 147.51 105.00 70.19 o
-6 12 1 346.68 216.92 83.69 o
-5 12 1 778.30 693.96 51.88 o
-4 12 1 696.85 580.12 83.89 o
-3 12 1 1347.08 1287.64 109.38 o
-2 12 1 1471.72 1318.71 109.28 o
-1 12 1 1986.89 2030.09 95.73 o
0 12 1 22700.67 22082.67 273.70 o
1 12 1 2038.83 2008.21 98.61 o
2 12 1 1469.49 1478.18 128.68 o
3 12 1 1338.46 1376.97 111.53 o
4 12 1 714.22 888.94 100.90 o
5 12 1 788.80 742.52 53.91 o
6 12 1 350.22 163.78 78.07 o
-5 13 1 542.17 238.42 72.08 o
-4 13 1 1277.14 1476.56 133.33 o
-3 13 1 564.14 710.36 92.95 o
-2 13 1 1471.29 1473.16 111.88 o
-1 13 1 1395.91 1578.39 105.01 o
0 13 1 3581.79 3579.43 205.45 o
1 13 1 1389.95 1562.24 105.34 o
2 13 1 1489.73 1567.50 119.81 o
3 13 1 574.37 738.41 94.63 o
4 13 1 1295.35 1508.73 124.92 o
5 13 1 545.57 256.26 67.61 o
-4 14 1 730.50 616.75 51.55 o
-3 14 1 208.29 140.35 91.10 o
-2 14 1 3714.54 3688.67 286.87 o
-1 14 1 9.87 0.00 86.98 o
0 14 1 58.54 0.00 78.19 o
1 14 1 9.26 0.00 89.23 o
2 14 1 3746.84 3791.63 180.03 o
3 14 1 208.51 240.16 90.74 o
4 14 1 730.40 517.90 52.08 o
-3 15 1 1185.20 1211.25 119.94 o
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0 15 1 1423.67 2051.76 175.21 o
1 15 1 563.75 295.98 97.52 o
2 15 1 857.16 775.94 134.97 o
3 15 1 1187.38 1699.40 158.78 o
-2 16 1 300.25 241.38 89.67 o
-1 16 1 518.70 738.08 125.86 o
0 16 1 612.67 602.04 115.52 o
1 16 1 526.09 670.16 163.30 o
2 16 1 297.49 204.50 97.95 o
1 0 2 20.65 17.06 15.80 o
2 0 2 108.59 214.71 20.75 o
3 0 2 2565.04 2317.55 51.56 o
4 0 2 9928.42 10582.37 120.47 o
5 0 2 116.28 126.34 31.69 o
6 0 2 22.21 44.35 27.32 o
7 0 2 186.12 82.64 40.24 o
8 0 2 385.73 386.23 71.74 o
-8 1 2 439.81 369.34 70.30 o
-7 1 2 39.47 58.43 44.24 o
-6 1 2 1440.46 1110.53 59.00 o
-5 1 2 1673.12 1762.67 65.84 o
-4 1 2 1285.99 1366.80 47.21 o
-3 1 2 6380.80 6041.83 77.86 o
-2 1 2 6471.49 5858.26 83.48 o
-1 1 2 10510.67 10620.88 63.80 o
1 1 2 10512.13 10907.11 70.42 o
2 1 2 6272.50 5711.10 94.56 o
3 1 2 6381.53 6022.86 87.28 o
4 1 2 1295.23 1330.37 44.11 o
5 1 2 1657.63 1879.27 65.62 o
6 1 2 1454.09 1325.37 43.95 o
7 1 2 40.04 61.81 42.14 o
8 1 2 439.93 220.89 75.70 o
-8 2 2 271.70 295.32 66.18 o
-7 2 2 344.54 281.33 44.11 o
-6 2 2 550.72 531.24 47.60 o
-5 2 2 3190.46 3173.92 85.06 o
-4 2 2 5829.64 6231.51 91.10 o
-3 2 2 13285.47 14427.64 121.82 o
-2 2 2 15985.82 15419.27 90.71 o
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0 2 2 1186.50 1371.32 38.58 o
1 2 2 15881.01 16012.71 123.50 o
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3 2 2 13245.91 14522.30 114.66 o
4 2 2 5775.05 6091.20 78.65 o
5 2 2 3177.84 3036.90 70.24 o
6 2 2 557.77 461.40 32.91 o
7 2 2 340.78 601.72 71.10 o
8 2 2 268.41 206.15 76.23 o
-8 3 2 93.98 16.73 57.90 o
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-5 3 2 428.90 445.13 39.45 o
-4 3 2 273.73 350.02 30.42 o
-3 3 2 1738.08 1430.77 36.96 o
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3 3 2 1738.58 1512.47 40.32 o
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5 4 2 769.46 613.25 43.89 o
6 4 2 318.20 385.13 44.07 o
7 4 2 176.45 406.97 63.66 o
8 4 2 15.29 0.00 99.87 o
-8 5 2 131.17 147.06 67.62 o
-7 5 2 227.17 61.96 45.92 o
-6 5 2 279.75 128.40 39.76 o
-5 5 2 1956.54 2113.99 81.51 o
-4 5 2 125.49 151.40 24.55 o
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-2 5 2 1263.80 1157.68 41.53 o
-1 5 2 15900.94 17791.34 170.25 o
0 5 2 11414.08 12092.36 124.27 o
1 5 2 15916.36 17860.11 165.43 o
2 5 2 1249.08 1110.10 45.51 o
3 5 2 3698.96 4040.99 74.01 o
4 5 2 118.74 120.02 25.87 o
5 5 2 1956.67 2323.87 84.26 o
6 5 2 282.57 99.98 37.92 o
7 5 2 219.44 154.25 49.69 o
8 5 2 134.42 160.40 90.90 o
-8 6 2 333.65 404.93 87.14 o
-7 6 2 141.65 65.02 50.00 o
-6 6 2 216.03 230.59 48.14 o
-5 6 2 1437.59 1287.25 70.83 o
-4 6 2 3267.33 3248.02 85.27 o
-3 6 2 2005.20 2162.57 54.91 o
-2 6 2 387.88 350.26 27.14 o
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0 6 2 24601.49 25622.70 155.54 o
1 6 2 10782.40 11436.85 143.96 o
2 6 2 391.90 362.95 26.93 o
3 6 2 1988.23 2141.51 59.62 o
4 6 2 3341.32 3531.30 88.96 o
5 6 2 1442.11 1275.37 59.09 o
6 6 2 212.94 219.11 47.15 o
7 6 2 138.72 32.42 54.02 o
8 6 2 324.19 413.28 112.28 o
-8 7 2 261.46 229.15 118.95 o
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-5 7 2 375.32 679.73 59.48 o
-4 7 2 75.98 70.80 31.20 o
-3 7 2 170.70 139.89 25.38 o
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1 2 25 320.66 209.63 98.57 o
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1 6 25 443.02 540.27 100.69 o
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1 0 26 4671.96 4837.08 213.05 o
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1 2 26 445.58 499.37 88.50 o
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1 1 27 1234.75 1211.62 141.83 o
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1 2 27 361.19 161.14 84.95 o
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