#------------------------------------------------------------------------------
#$Date: 2017-07-25 11:52:10 +0300 (Tue, 25 Jul 2017) $
#$Revision: 199056 $
#$URL: file:///home/coder/svn-repositories/cod/hkl/2/10/81/2108104.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_2108104
_cell_angle_alpha                90.000
_cell_angle_beta                 95.161
_cell_angle_gamma                90.000
_cell_length_a                   7.4437
_cell_length_b                   13.0949
_cell_length_c                   13.7941
_exptl_crystal_F_000             1232.00
_reflns_d_resolution_high        0.7964
_cod_data_source_file            eb5060PBTT_295Ksup4.hkl
_cod_data_source_block           PBTT_295K
_shelx_title                     ' PBTT_295K in P2(1)/c'
_shelx_refln_list_code           4
_shelx_f_calc_maximum            622.89
_shelx_f_squared_multiplier      1.000
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, 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 30016.88 30475.43 301.50 o
3 0 0 12.70 49.74 28.50 o
4 0 0 3206.26 3246.51 107.01 o
5 0 0 154.52 86.56 42.72 o
6 0 0 42017.98 40702.73 620.04 o
7 0 0 10033.28 10703.41 489.96 o
8 0 0 162.13 225.60 147.89 o
9 0 0 1105.75 1098.12 240.68 o
1 1 0 4306.05 4513.89 112.09 o
2 1 0 158292.31 159460.56 918.62 o
3 1 0 1555.15 1582.89 45.67 o
4 1 0 35250.57 35281.61 311.88 o
5 1 0 3004.42 3100.94 89.25 o
6 1 0 87.89 97.61 43.88 o
7 1 0 339.50 212.66 61.07 o
8 1 0 165.05 0.00 72.10 o
9 1 0 2116.16 1847.96 209.14 o
0 2 0 24014.71 23601.86 441.46 o
1 2 0 5034.74 5654.63 91.08 o
2 2 0 3965.17 3955.46 79.69 o
3 2 0 4516.22 4555.74 88.33 o
4 2 0 45798.46 45489.20 402.98 o
5 2 0 460.56 465.44 67.27 o
6 2 0 6479.68 6574.92 155.37 o
7 2 0 48.79 118.03 60.92 o
8 2 0 1.94 60.35 65.17 o
9 2 0 249.99 316.44 177.98 o
1 3 0 49.38 49.78 23.93 o
2 3 0 23020.28 23118.61 337.20 o
3 3 0 18029.72 17823.22 226.48 o
4 3 0 54855.14 54709.57 522.94 o
5 3 0 1062.70 1108.06 63.07 o
6 3 0 7549.49 7510.06 223.74 o
7 3 0 5.85 44.23 61.39 o
8 3 0 17.56 116.50 74.13 o
9 3 0 207.89 218.69 102.50 o
0 4 0 85201.87 90165.56 1076.31 o
1 4 0 14.79 26.27 27.55 o
2 4 0 98960.28 100958.83 877.53 o
3 4 0 1297.21 1331.11 60.88 o
4 4 0 25660.92 25404.45 320.07 o
5 4 0 5174.81 5194.86 145.96 o
6 4 0 2409.76 2170.03 170.87 o
7 4 0 523.48 460.39 96.00 o
8 4 0 5857.74 5922.96 240.92 o
9 4 0 41.89 66.30 74.74 o
1 5 0 3072.32 3197.96 90.20 o
2 5 0 39787.59 40200.21 570.36 o
3 5 0 11878.29 11879.12 213.41 o
4 5 0 1890.64 1922.51 91.68 o
5 5 0 450.16 247.33 80.69 o
6 5 0 758.97 885.59 93.66 o
7 5 0 7072.97 7360.38 253.80 o
8 5 0 2180.75 2202.50 158.20 o
0 6 0 24075.59 25083.77 464.06 o
1 6 0 1359.80 1340.66 71.51 o
2 6 0 28470.00 28550.96 321.36 o
3 6 0 0.54 69.51 30.58 o
4 6 0 4053.08 4042.27 137.93 o
5 6 0 18.00 0.00 74.01 o
6 6 0 1030.24 882.35 114.28 o
7 6 0 3230.83 3115.79 197.59 o
8 6 0 5063.54 5177.99 266.57 o
1 7 0 16102.51 16693.06 395.03 o
2 7 0 3684.86 3983.31 103.84 o
3 7 0 11034.91 10705.50 229.77 o
4 7 0 3334.62 3773.48 242.49 o
5 7 0 1547.49 1462.71 129.44 o
6 7 0 12860.08 12640.93 381.85 o
7 7 0 3491.36 3452.64 216.09 o
8 7 0 97.46 139.77 172.96 o
0 8 0 1.83 201.50 89.39 o
1 8 0 3116.36 3176.20 120.70 o
2 8 0 264.93 341.67 44.01 o
3 8 0 22895.53 22661.09 324.72 o
4 8 0 7590.85 7740.22 272.21 o
5 8 0 211.04 254.51 81.36 o
6 8 0 2504.55 2442.40 178.08 o
7 8 0 3150.55 3389.54 290.46 o
8 8 0 165.47 196.20 155.41 o
1 9 0 2036.10 2005.87 104.51 o
2 9 0 2471.63 2450.47 110.04 o
3 9 0 6429.70 6221.02 170.69 o
4 9 0 1638.69 1275.41 214.79 o
5 9 0 20148.47 20292.36 491.51 o
6 9 0 280.60 274.49 120.53 o
7 9 0 538.82 535.37 147.00 o
0 10 0 469.05 593.38 127.85 o
1 10 0 13798.16 14192.02 285.41 o
2 10 0 284.73 227.14 56.88 o
3 10 0 446.09 398.72 88.38 o
4 10 0 824.01 847.19 166.10 o
5 10 0 4188.54 4260.49 230.98 o
6 10 0 217.79 102.47 169.20 o
7 10 0 360.87 147.55 230.62 o
1 11 0 24471.71 24801.96 638.29 o
2 11 0 4031.44 3942.40 174.52 o
3 11 0 5361.52 5240.78 244.26 o
4 11 0 80.89 105.12 89.84 o
5 11 0 15837.07 14782.33 577.95 o
6 11 0 1.80 17.90 107.13 o
0 12 0 4492.75 4687.06 243.93 o
1 12 0 7909.71 8003.45 251.85 o
2 12 0 508.47 355.55 161.41 o
3 12 0 2857.80 2853.82 189.85 o
4 12 0 1514.74 1361.55 192.87 o
5 12 0 90.61 97.45 126.70 o
6 12 0 455.76 312.51 152.92 o
1 13 0 7750.07 8063.44 258.78 o
2 13 0 680.64 674.82 110.59 o
3 13 0 453.84 396.92 118.46 o
4 13 0 52.02 190.22 116.00 o
5 13 0 125.94 214.67 441.17 o
1 14 0 13264.10 13966.27 516.91 o
2 14 0 1281.90 1138.26 170.49 o
3 14 0 94.83 0.00 95.13 o
4 14 0 34.07 136.36 115.36 o
1 15 0 1171.31 970.28 240.69 o
2 15 0 71.38 0.00 135.36 o
3 15 0 18570.45 17820.60 928.26 o
-9 1 1 336.42 114.52 145.39 o
-8 1 1 56.92 180.95 92.74 o
-7 1 1 0.02 19.91 55.84 o
-6 1 1 61489.93 60507.48 697.24 o
-5 1 1 1635.14 1594.59 79.26 o
-4 1 1 5029.57 5026.56 107.14 o
-3 1 1 312.34 308.74 28.53 o
-2 1 1 13012.62 13165.60 144.10 o
-1 1 1 20664.79 21492.63 214.54 o
1 1 1 25172.88 25158.89 330.79 o
2 1 1 201.16 242.14 26.22 o
3 1 1 3346.88 3430.08 68.15 o
4 1 1 30332.44 30226.86 266.94 o
5 1 1 2570.84 2585.23 78.85 o
6 1 1 0.79 27.60 38.83 o
7 1 1 2425.85 2326.42 104.80 o
8 1 1 158.40 314.99 81.77 o
9 1 1 4325.33 4748.36 318.23 o
-9 2 1 1023.60 836.37 153.13 o
-8 2 1 9015.04 9012.45 282.28 o
-7 2 1 61.07 42.44 64.56 o
-6 2 1 665.88 531.83 75.47 o
-5 2 1 6487.59 6315.75 134.97 o
-4 2 1 82727.84 81846.02 618.91 o
-3 2 1 154.57 158.38 23.26 o
-2 2 1 217751.45 225393.78 1559.10 o
-1 2 1 327.30 491.94 71.80 o
0 2 1 116.22 153.08 22.61 o
1 2 1 8970.40 9167.69 113.66 o
2 2 1 7209.71 7212.93 112.44 o
3 2 1 3796.78 3821.87 79.33 o
4 2 1 4374.33 4438.96 97.25 o
5 2 1 1875.94 1891.30 78.49 o
6 2 1 1897.58 1855.32 88.74 o
7 2 1 6474.77 6537.08 222.81 o
8 2 1 2795.11 2554.23 202.00 o
9 2 1 1028.94 759.63 125.31 o
-9 3 1 70.38 0.00 105.64 o
-8 3 1 4666.46 4624.06 207.59 o
-7 3 1 104.11 68.16 77.43 o
-6 3 1 7107.08 7181.22 219.14 o
-5 3 1 3006.19 3141.54 93.90 o
-4 3 1 35036.05 35566.93 333.89 o
-3 3 1 546.03 559.04 38.44 o
-2 3 1 195148.86 201087.73 1380.73 o
-1 3 1 493.43 421.35 56.17 o
0 3 1 20074.41 21295.21 324.38 o
1 3 1 2939.79 2939.28 79.05 o
2 3 1 2754.46 2922.08 83.98 o
3 3 1 4177.82 4226.40 104.38 o
4 3 1 14318.29 14125.65 222.08 o
5 3 1 53890.39 53956.77 559.31 o
6 3 1 999.42 810.93 71.16 o
7 3 1 9.21 0.00 67.01 o
8 3 1 542.59 384.68 89.70 o
9 3 1 216.43 254.23 85.92 o
-9 4 1 129.33 254.01 107.09 o
-8 4 1 105.56 37.56 70.32 o
-7 4 1 591.82 662.40 91.50 o
-6 4 1 47.45 12.60 61.79 o
-5 4 1 8376.42 8367.90 238.29 o
-4 4 1 22335.10 21888.94 285.88 o
-3 4 1 10723.51 10493.23 194.70 o
-2 4 1 2369.90 2435.46 78.04 o
-1 4 1 2551.43 2584.73 70.87 o
0 4 1 119062.35 122184.78 985.15 o
1 4 1 20904.41 21286.43 209.01 o
2 4 1 59833.20 60182.93 573.16 o
3 4 1 23035.25 22713.23 307.16 o
4 4 1 12515.34 12777.40 215.18 o
5 4 1 8743.88 8910.11 195.10 o
6 4 1 1378.45 1361.92 107.29 o
7 4 1 7957.36 7951.04 256.34 o
8 4 1 2405.13 2517.45 160.35 o
-8 5 1 5494.10 5999.37 248.27 o
-7 5 1 555.03 554.80 93.61 o
-6 5 1 143.27 100.57 69.57 o
-5 5 1 1674.29 1933.93 118.73 o
-4 5 1 22334.41 22179.88 294.97 o
-3 5 1 3556.25 3527.40 105.53 o
-2 5 1 5804.67 5783.61 106.14 o
-1 5 1 2108.15 2048.31 71.05 o
0 5 1 4720.32 4756.20 117.70 o
1 5 1 38785.29 38808.64 443.44 o
2 5 1 128251.66 132448.69 1121.62 o
3 5 1 220.59 201.23 39.35 o
4 5 1 7950.19 7912.16 192.61 o
5 5 1 139.45 0.00 52.73 o
6 5 1 590.99 879.43 107.04 o
7 5 1 8175.36 8775.33 317.02 o
8 5 1 572.03 480.35 151.69 o
-8 6 1 245.36 162.16 76.30 o
-7 6 1 4488.92 4849.67 216.02 o
-6 6 1 1315.93 1437.45 118.93 o
-5 6 1 1163.19 1018.70 98.12 o
-4 6 1 10630.38 10790.74 295.83 o
-3 6 1 4851.39 4781.50 135.42 o
-2 6 1 8048.18 8045.87 142.57 o
-1 6 1 1622.08 1607.12 74.01 o
0 6 1 17063.99 17370.31 260.85 o
1 6 1 69395.25 70030.94 622.84 o
2 6 1 24832.57 25005.85 267.92 o
3 6 1 5170.00 5142.21 147.26 o
4 6 1 5812.89 5709.06 166.10 o
5 6 1 4240.38 4229.66 196.83 o
6 6 1 4403.24 4224.12 212.25 o
7 6 1 5124.57 5131.22 250.11 o
8 6 1 1135.12 1267.98 349.75 o
-8 7 1 79.50 41.13 90.14 o
-7 7 1 1.10 72.65 81.41 o
-6 7 1 5741.92 5630.93 253.07 o
-5 7 1 4.82 64.08 80.80 o
-4 7 1 9838.11 10241.70 303.81 o
-3 7 1 14815.96 14720.80 279.65 o
-2 7 1 11006.42 11271.03 172.52 o
-1 7 1 9282.56 9316.46 192.33 o
0 7 1 42252.37 42615.05 487.99 o
1 7 1 10.64 70.21 35.34 o
2 7 1 2245.66 2294.54 82.58 o
3 7 1 40311.92 40144.10 943.96 o
4 7 1 6818.34 6725.87 191.25 o
5 7 1 8930.11 8562.74 287.81 o
6 7 1 9091.65 9406.74 323.07 o
7 7 1 3569.06 3605.75 287.32 o
8 7 1 91.33 134.22 182.98 o
-8 8 1 60.11 0.00 136.95 o
-7 8 1 1889.25 1674.32 160.42 o
-6 8 1 1012.09 951.74 123.14 o
-5 8 1 9.81 48.26 70.90 o
-4 8 1 2994.18 2781.04 171.96 o
-3 8 1 25054.41 25268.56 392.62 o
-2 8 1 451.25 584.40 62.01 o
-1 8 1 6867.68 6745.24 173.99 o
0 8 1 53169.03 54366.32 628.74 o
1 8 1 1802.83 1813.41 84.93 o
2 8 1 5368.12 5488.05 142.29 o
3 8 1 37052.45 36031.39 498.24 o
4 8 1 1221.79 1062.84 163.04 o
5 8 1 29.06 85.90 73.55 o
6 8 1 13432.10 13466.17 530.01 o
7 8 1 541.93 679.78 154.91 o
8 8 1 306.26 213.33 119.03 o
-7 9 1 2506.12 2593.55 263.33 o
-6 9 1 92.47 0.00 83.91 o
-5 9 1 2497.17 2550.01 176.81 o
-4 9 1 1376.39 1321.03 127.92 o
-3 9 1 2583.38 2537.07 149.53 o
-2 9 1 11992.44 11394.83 258.54 o
-1 9 1 3323.87 3515.57 145.54 o
0 9 1 421.07 450.82 58.00 o
1 9 1 16271.25 16773.03 272.59 o
2 9 1 9209.70 8900.00 246.81 o
3 9 1 15677.36 15212.12 316.73 o
4 9 1 7551.48 7709.34 279.04 o
5 9 1 1123.40 1044.96 164.17 o
6 9 1 251.13 398.80 134.80 o
7 9 1 367.47 363.90 160.35 o
-7 10 1 836.65 366.94 216.86 o
-6 10 1 2273.81 2292.61 187.76 o
-5 10 1 3751.17 3797.35 223.01 o
-4 10 1 1173.31 931.24 121.03 o
-3 10 1 1642.58 1710.16 117.18 o
-2 10 1 463.19 393.59 63.74 o
-1 10 1 52083.95 54119.38 705.03 o
0 10 1 0.09 80.90 49.79 o
1 10 1 9924.29 10095.53 215.77 o
2 10 1 333.76 378.98 78.32 o
3 10 1 1111.57 1049.18 114.40 o
4 10 1 14396.08 14383.11 398.40 o
5 10 1 12805.94 12197.87 511.83 o
6 10 1 710.61 675.16 233.15 o
7 10 1 167.85 94.85 134.30 o
-6 11 1 279.23 277.78 185.50 o
-5 11 1 1356.72 1290.73 149.11 o
-4 11 1 1481.61 1255.37 138.36 o
-3 11 1 2527.88 2389.52 171.46 o
-2 11 1 79.26 144.60 66.59 o
-1 11 1 10910.84 11159.60 295.34 o
0 11 1 669.93 738.07 79.04 o
1 11 1 2557.30 2726.61 139.04 o
2 11 1 3489.29 3570.03 168.48 o
3 11 1 11655.45 11324.47 353.78 o
4 11 1 1729.02 1278.59 170.19 o
5 11 1 1202.79 954.10 167.19 o
6 11 1 2529.61 1913.54 234.72 o
-6 12 1 97.97 0.00 180.48 o
-5 12 1 6114.83 6152.84 384.11 o
-4 12 1 20.11 0.00 84.49 o
-3 12 1 5800.33 5339.15 255.74 o
-2 12 1 856.60 681.28 104.28 o
-1 12 1 10378.58 11106.00 286.32 o
0 12 1 4159.13 4352.85 197.92 o
1 12 1 13224.05 13591.59 332.56 o
2 12 1 4164.45 4159.77 186.03 o
3 12 1 529.76 651.44 150.41 o
4 12 1 79.32 147.28 141.62 o
5 12 1 413.30 101.70 108.29 o
6 12 1 1.81 54.57 123.72 o
-5 13 1 8954.88 9240.70 478.39 o
-4 13 1 465.09 265.09 216.84 o
-3 13 1 854.86 691.62 111.22 o
-2 13 1 361.51 350.25 87.75 o
-1 13 1 9285.92 9360.38 442.09 o
0 13 1 145.40 298.29 130.35 o
1 13 1 4969.14 5011.39 206.52 o
2 13 1 459.38 223.58 103.69 o
3 13 1 1581.51 1701.82 252.00 o
4 13 1 1023.80 1151.93 185.53 o
5 13 1 215.74 324.40 135.52 o
-4 14 1 78.47 63.10 107.42 o
-3 14 1 11035.44 11467.61 463.21 o
-2 14 1 360.04 164.12 110.69 o
-1 14 1 0.81 0.00 104.32 o
0 14 1 565.96 691.90 243.17 o
1 14 1 1549.99 1817.88 288.35 o
2 14 1 274.02 445.26 115.58 o
3 14 1 1829.00 1303.74 313.44 o
4 14 1 1602.90 1476.77 338.50 o
-3 15 1 376.98 536.45 205.56 o
-2 15 1 5.35 0.00 118.04 o
-1 15 1 0.85 0.00 187.99 o
0 15 1 424.73 451.23 190.52 o
2 15 1 789.75 596.66 170.48 o
3 15 1 123.67 353.77 223.09 o
-1 16 1 113.51 72.69 175.47 o
0 16 1 137.87 12.53 140.37 o
-9 0 2 86.70 150.40 157.92 o
-8 0 2 4.61 160.42 142.88 o
-7 0 2 10062.78 9512.81 542.73 o
-6 0 2 40740.23 42697.45 765.80 o
-5 0 2 52.96 0.00 73.95 o
-4 0 2 4244.59 4686.04 205.89 o
-3 0 2 10443.38 10195.61 245.98 o
-2 0 2 10.27 26.18 39.15 o
-1 0 2 20548.12 20054.26 628.16 o
0 0 2 304.74 378.66 40.12 o
1 0 2 9517.71 9314.89 305.88 o
2 0 2 22719.43 22242.20 421.11 o
3 0 2 239420.19 234522.83 1798.87 o
4 0 2 5993.80 6038.52 150.69 o
5 0 2 16037.58 16220.12 289.37 o
6 0 2 3840.39 3854.95 151.04 o
7 0 2 300.11 124.12 61.12 o
8 0 2 237.07 219.27 100.85 o
9 0 2 11971.40 13084.25 748.68 o
-9 1 2 105.80 148.76 249.41 o
-8 1 2 5263.48 5437.80 363.86 o
-7 1 2 467.31 442.02 80.33 o
-6 1 2 2106.03 2236.66 113.01 o
-5 1 2 2100.38 2065.54 87.88 o
-4 1 2 18038.75 18177.62 245.31 o
-3 1 2 746.13 837.05 47.77 o
-2 1 2 2139.89 2153.18 59.25 o
-1 1 2 1266.67 1290.78 53.43 o
0 1 2 5889.41 6022.84 100.61 o
1 1 2 42825.29 42372.16 414.53 o
2 1 2 23465.58 23357.27 184.79 o
3 1 2 32054.15 31618.91 253.40 o
4 1 2 2014.35 1977.12 62.17 o
5 1 2 12737.00 12922.21 179.67 o
6 1 2 21.30 16.22 38.13 o
7 1 2 15797.13 16299.63 259.26 o
8 1 2 51.40 76.16 66.79 o
9 1 2 334.15 175.89 80.24 o
-9 2 2 0.28 75.44 125.33 o
-8 2 2 6691.95 7015.73 354.66 o
-7 2 2 2007.65 1930.55 127.42 o
-6 2 2 206.49 179.68 60.00 o
-5 2 2 1128.21 1107.63 94.10 o
-4 2 2 136.54 171.63 41.25 o
-3 2 2 20466.60 20655.93 236.90 o
-2 2 2 62198.04 61639.70 579.21 o
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0 2 2 3337.46 3282.22 70.68 o
1 2 2 9239.61 9601.27 187.02 o
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4 2 2 124.05 78.45 30.98 o
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7 2 2 1757.38 1853.16 110.01 o
8 2 2 264.51 229.08 73.24 o
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-3 3 2 14103.54 14059.05 151.33 o
-2 3 2 5029.53 4844.21 120.94 o
-1 3 2 84632.38 87100.31 735.60 o
0 3 2 3619.66 3829.69 73.08 o
1 3 2 5642.68 5780.46 119.38 o
2 3 2 27523.83 27785.67 298.29 o
3 3 2 4901.67 4862.84 113.77 o
4 3 2 1533.74 1530.33 69.55 o
5 3 2 11768.53 11720.35 225.55 o
6 3 2 5255.05 5655.61 169.06 o
7 3 2 5315.08 5378.35 206.78 o
8 3 2 884.13 866.19 141.49 o
-9 4 2 327.79 492.07 140.38 o
-8 4 2 5327.06 5459.30 232.01 o
-7 4 2 48.98 68.57 69.47 o
-6 4 2 2904.54 2940.09 148.52 o
-5 4 2 11585.32 11756.05 270.84 o
-4 4 2 20379.52 20277.88 264.22 o
-3 4 2 433.49 433.95 39.63 o
-2 4 2 8082.84 8205.60 127.09 o
-1 4 2 43961.43 44169.89 543.76 o
0 4 2 332.66 373.63 34.40 o
1 4 2 47312.17 47951.23 754.00 o
2 4 2 4378.52 4449.29 112.16 o
3 4 2 15114.42 14840.00 239.37 o
4 4 2 137.41 156.06 41.19 o
5 4 2 42303.43 42429.32 538.36 o
6 4 2 1335.84 1348.92 110.75 o
7 4 2 2048.77 1940.28 152.28 o
8 4 2 1074.90 1260.93 184.35 o
-8 5 2 1049.99 885.20 109.64 o
-7 5 2 181.21 124.34 68.57 o
-6 5 2 2898.09 2908.50 154.51 o
-5 5 2 11720.10 11904.19 284.71 o
-4 5 2 68348.48 68921.92 759.38 o
-3 5 2 4267.71 4197.49 98.18 o
-2 5 2 724.27 734.70 71.66 o
-1 5 2 2933.73 3031.95 83.37 o
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1 5 2 55375.70 56819.61 449.22 o
2 5 2 20552.40 20767.27 318.66 o
3 5 2 40270.71 39882.07 587.49 o
4 5 2 15.52 50.47 42.45 o
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