#------------------------------------------------------------------------------
#$Date: 2018-05-23 18:33:48 +0300 (Wed, 23 May 2018) $
#$Revision: 207944 $
#$URL: file:///home/coder/svn-repositories/cod/hkl/2/02/11/2021131.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_2021131
_cell_angle_alpha                90.000
_cell_angle_beta                 93.450
_cell_angle_gamma                90.000
_cell_length_a                   9.8415
_cell_length_b                   9.3091
_cell_length_c                   12.5385
_exptl_crystal_F_000             880.00
_reflns_d_resolution_high        0.7712
_cod_data_source_file            qp3008C2Csup2.hkl
_cod_data_source_block           C2C
_shelx_title                     ' C2C in C2/c'
_shelx_refln_list_code           4
_shelx_f_calc_maximum            316.62
_shelx_f_squared_multiplier      1.000
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -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 8342.85 7783.34 49.08 o
6 0 0 2.96 40.31 26.57 o
8 0 0 40111.62 39098.98 555.49 o
10 0 0 3076.44 3511.69 683.40 o
12 0 0 991.31 1021.32 123.67 o
1 1 0 11181.76 10612.53 119.49 o
7 1 0 17973.72 17325.80 586.20 o
9 1 0 504.33 454.32 31.71 o
11 1 0 7059.76 6485.33 235.87 o
0 2 0 282.27 458.19 75.23 o
8 2 0 2860.08 2890.13 156.12 o
10 2 0 5882.51 5361.66 197.91 o
12 2 0 1925.64 1956.41 76.75 o
1 3 0 51482.43 46845.54 207.98 o
3 3 0 7021.00 8016.87 89.73 o
5 3 0 62877.23 56915.61 266.57 o
7 3 0 391.90 434.58 13.99 o
9 3 0 27093.30 26867.05 1366.62 o
11 3 0 152.69 168.65 43.01 o
0 4 0 45624.59 56110.27 297.70 o
2 4 0 3062.76 3063.41 279.28 o
4 4 0 32883.56 31690.86 442.18 o
6 4 0 4444.53 4281.02 160.53 o
8 4 0 6053.69 6584.69 555.10 o
10 4 0 2123.73 2151.31 298.65 o
12 4 0 714.66 789.14 113.28 o
1 5 0 15075.91 14426.14 391.49 o
5 5 0 579.27 692.60 84.26 o
7 5 0 41772.12 51185.07 386.78 o
9 5 0 924.85 778.41 49.45 o
11 5 0 12723.06 12516.78 171.66 o
2 6 0 603.25 583.23 46.76 o
4 6 0 21947.73 21979.58 804.57 o
6 6 0 799.40 922.06 77.23 o
8 6 0 4423.28 4312.12 277.46 o
10 6 0 482.02 976.48 219.61 o
1 7 0 14307.14 16117.02 558.11 o
3 7 0 211.64 251.64 38.79 o
5 7 0 19826.80 21040.71 2029.34 o
7 7 0 236.70 306.30 717.24 o
9 7 0 12221.54 11402.28 364.45 o
0 8 0 4806.05 5117.75 495.09 o
4 8 0 914.24 888.97 75.28 o
6 8 0 12405.73 12312.42 315.83 o
8 8 0 4.08 -2.20 46.38 o
1 9 0 1781.90 1796.67 263.53 o
3 9 0 3626.57 3217.76 149.23 o
5 9 0 166.01 191.18 49.11 o
7 9 0 3774.69 5924.64 488.09 o
0 10 0 23436.03 23895.13 2408.77 o
2 10 0 2751.60 2437.31 299.20 o
4 10 0 14726.32 13481.49 758.31 o
6 10 0 354.24 325.33 50.87 o
1 11 0 676.56 564.72 75.66 o
3 11 0 925.86 795.23 79.97 o
5 11 0 204.27 135.72 46.13 o
0 12 0 941.51 613.57 201.06 o
-11 1 1 6887.41 6394.97 520.60 o
-9 1 1 11834.02 11454.28 769.81 o
-7 1 1 20827.22 21041.60 843.89 o
-5 1 1 17719.86 15865.98 257.38 o
-3 1 1 7460.42 7665.94 68.53 o
-1 1 1 0.34 59.42 17.12 o
1 1 1 6288.44 6581.83 73.27 o
3 1 1 27836.08 26312.58 136.20 o
5 1 1 29611.74 27814.08 163.66 o
7 1 1 23132.25 21483.85 542.48 o
9 1 1 15634.53 14523.46 1093.62 o
11 1 1 6886.40 6166.23 357.27 o
-12 2 1 48.34 109.35 63.45 o
-10 2 1 790.25 745.22 35.93 o
-8 2 1 1202.30 1072.49 72.79 o
-6 2 1 12937.59 11356.66 105.94 o
-4 2 1 19537.70 21162.35 522.12 o
-2 2 1 51692.84 46531.62 189.82 o
0 2 1 27679.57 26956.07 520.00 o
2 2 1 49856.77 43651.87 192.85 o
4 2 1 9734.35 10744.96 438.02 o
6 2 1 8404.40 7388.53 163.17 o
8 2 1 896.59 758.43 114.55 o
10 2 1 164.29 171.03 28.59 o
12 2 1 169.28 149.80 45.18 o
-11 3 1 2387.64 2455.00 76.57 o
-9 3 1 5847.67 5943.86 218.47 o
-7 3 1 5516.89 6158.61 126.04 o
-5 3 1 3966.28 3823.03 229.06 o
-3 3 1 3946.93 4575.38 77.29 o
-1 3 1 174.20 399.89 105.74 o
3 3 1 10391.78 14413.91 157.82 o
5 3 1 9681.31 9869.17 249.48 o
7 3 1 9646.25 9295.62 204.04 o
9 3 1 3712.12 3751.23 81.23 o
11 3 1 2299.37 2208.31 141.60 o
-12 4 1 0.01 35.14 26.28 o
-10 4 1 464.78 502.04 61.42 o
-8 4 1 7447.52 7880.44 756.88 o
-6 4 1 16878.85 15539.15 761.25 o
-4 4 1 45456.98 42460.62 255.33 o
0 4 1 100245.47 87577.23 1177.20 o
2 4 1 53054.36 43128.02 167.34 o
6 4 1 6010.52 5895.39 227.50 o
8 4 1 3054.06 3162.47 211.14 o
10 4 1 16.70 86.64 26.58 o
-11 5 1 8.00 50.66 17.99 o
-9 5 1 6.33 68.47 28.65 o
-7 5 1 15.11 264.53 146.08 o
-5 5 1 727.40 852.37 84.47 o
-3 5 1 2.03 49.59 24.48 o
-1 5 1 23.62 28.57 26.06 o
1 5 1 1435.44 1343.42 62.61 o
3 5 1 782.41 1038.36 130.69 o
5 5 1 155.74 170.03 12.85 o
7 5 1 0.07 188.85 132.52 o
9 5 1 159.78 168.95 37.58 o
11 5 1 112.03 189.13 48.14 o
-10 6 1 628.99 763.37 253.71 o
-8 6 1 2899.20 2862.43 74.34 o
-6 6 1 9290.48 9055.97 885.83 o
-4 6 1 22333.01 28344.19 1448.20 o
-2 6 1 53612.22 59706.55 7717.00 o
0 6 1 34443.44 30207.47 564.82 o
2 6 1 30762.69 32981.20 857.56 o
4 6 1 14045.23 15507.31 346.79 o
6 6 1 10064.24 9654.69 402.33 o
8 6 1 391.30 495.21 46.66 o
10 6 1 0.21 82.30 45.47 o
-9 7 1 1560.76 1640.14 115.86 o
-7 7 1 1060.01 1115.03 177.07 o
-5 7 1 3463.92 3750.96 110.49 o
-3 7 1 501.30 519.99 153.19 o
-1 7 1 12.20 74.58 53.98 o
1 7 1 3106.61 2926.49 62.56 o
3 7 1 262.62 317.10 42.17 o
5 7 1 3779.47 3998.61 374.55 o
7 7 1 2749.50 2612.44 93.02 o
9 7 1 3359.85 4228.74 251.04 o
-8 8 1 260.12 253.91 46.25 o
-6 8 1 2761.83 3350.30 139.50 o
-4 8 1 4597.51 4542.33 123.58 o
-2 8 1 4958.25 4483.11 209.07 o
0 8 1 9083.90 9245.93 679.38 o
2 8 1 6880.58 6942.37 176.69 o
4 8 1 3668.79 3341.45 166.96 o
6 8 1 162.28 272.49 54.36 o
8 8 1 177.97 225.09 36.22 o
-7 9 1 3800.81 3957.57 333.40 o
-5 9 1 1885.10 1754.99 68.92 o
-3 9 1 1225.15 1169.77 62.69 o
-1 9 1 7.70 27.49 24.85 o
1 9 1 290.99 413.99 146.79 o
3 9 1 4808.42 4925.14 236.77 o
5 9 1 4105.48 4078.53 264.92 o
7 9 1 5039.08 5289.92 109.54 o
-6 10 1 65.06 195.46 120.42 o
-4 10 1 10.82 126.76 48.45 o
-2 10 1 2.74 23.84 38.27 o
0 10 1 24.65 79.65 40.79 o
2 10 1 0.05 40.67 25.11 o
4 10 1 159.21 225.20 95.99 o
6 10 1 16.77 139.28 91.89 o
-5 11 1 1169.55 1052.36 101.90 o
-3 11 1 433.54 548.12 112.22 o
-1 11 1 24.77 81.02 100.58 o
1 11 1 418.35 410.28 38.77 o
3 11 1 1771.30 1556.28 66.35 o
5 11 1 2787.78 2599.21 201.91 o
0 12 1 1621.20 1052.79 270.90 o
-12 0 2 443.76 506.12 47.13 o
-10 0 2 10605.58 16174.41 480.82 o
-8 0 2 56.25 105.87 23.32 o
-6 0 2 84127.04 59525.77 250.57 o
0 0 2 9252.37 11801.97 257.38 o
4 0 2 15146.80 13146.38 429.69 o
8 0 2 4142.85 4131.94 515.52 o
10 0 2 2960.64 2933.60 386.67 o
12 0 2 2674.95 2674.15 106.80 o
-11 1 2 691.38 552.85 56.86 o
-9 1 2 7712.53 7381.48 453.16 o
-7 1 2 789.59 828.83 49.62 o
-5 1 2 24056.26 25504.77 271.00 o
-1 1 2 6072.70 6234.80 55.37 o
1 1 2 12544.22 14370.31 71.13 o
3 1 2 10234.59 10300.66 550.98 o
5 1 2 34684.29 31962.04 238.68 o
7 1 2 187.21 253.14 27.46 o
9 1 2 7035.93 6184.24 286.92 o
11 1 2 444.82 408.00 32.11 o
-12 2 2 1556.53 1549.82 103.88 o
-10 2 2 305.73 322.51 33.44 o
-8 2 2 26882.87 25570.26 2412.44 o
-6 2 2 1470.27 1546.99 38.17 o
-4 2 2 94243.20 95650.27 1282.05 o
-2 2 2 19534.77 18224.94 370.24 o
2 2 2 7064.69 6451.56 99.67 o
6 2 2 254.39 315.99 34.89 o
8 2 2 11092.31 9281.29 358.61 o
10 2 2 3613.69 3643.69 94.81 o
12 2 2 108.81 98.40 31.04 o
-11 3 2 12713.97 15289.95 291.87 o
-9 3 2 394.68 465.25 38.22 o
-7 3 2 26713.28 28350.90 1587.30 o
-5 3 2 396.94 578.99 135.66 o
-3 3 2 28184.93 27250.13 124.17 o
-1 3 2 29672.51 34666.44 120.56 o
1 3 2 1264.99 2171.71 61.62 o
3 3 2 67949.40 56001.09 276.95 o
5 3 2 1194.71 1205.47 36.42 o
7 3 2 39164.96 34562.46 1822.12 o
9 3 2 1308.27 1368.73 56.10 o
11 3 2 11592.96 12309.46 556.67 o
-12 4 2 1289.52 1194.88 147.51 o
-10 4 2 2246.19 2446.60 217.00 o
-8 4 2 1620.02 2618.56 578.88 o
-6 4 2 17280.82 14964.30 454.45 o
-4 4 2 1991.43 1820.19 239.33 o
-2 4 2 33814.79 36588.93 139.77 o
0 4 2 272.39 355.00 67.42 o
4 4 2 3579.26 3554.10 118.74 o
6 4 2 9305.17 8801.56 136.96 o
8 4 2 3295.14 3255.52 198.89 o
10 4 2 976.21 1054.49 65.49 o
-11 5 2 847.67 953.40 124.84 o
-9 5 2 22228.61 21623.97 419.61 o
-7 5 2 468.90 662.21 197.87 o
-5 5 2 25847.65 27539.56 6632.01 o
-3 5 2 3815.59 3945.58 96.32 o
-1 5 2 12366.40 12458.64 252.60 o
3 5 2 1531.07 1793.06 106.73 o
5 5 2 51487.82 62537.88 10302.36 o
7 5 2 2915.77 2941.11 324.67 o
9 5 2 24874.83 22006.05 811.68 o
11 5 2 826.14 639.87 43.77 o
-10 6 2 2992.26 3791.34 139.02 o
-8 6 2 280.43 236.20 34.12 o
-6 6 2 12889.32 13162.62 415.78 o
-4 6 2 1426.97 1638.86 49.91 o
-2 6 2 24563.22 23587.21 458.83 o
0 6 2 107.64 146.15 37.63 o
2 6 2 22743.85 26113.28 390.99 o
4 6 2 2064.60 2317.83 101.92 o
6 6 2 9333.78 9612.06 484.08 o
8 6 2 533.03 559.94 58.15 o
10 6 2 1753.37 1633.43 121.93 o
-9 7 2 173.55 123.07 29.06 o
-7 7 2 15450.69 13918.64 1040.78 o
-5 7 2 111.99 189.53 38.83 o
-3 7 2 9602.80 9668.33 456.01 o
-1 7 2 11925.45 13340.24 200.17 o
1 7 2 1634.80 1825.42 114.79 o
3 7 2 25136.33 24798.37 645.02 o
5 7 2 996.31 1160.04 92.75 o
7 7 2 20403.36 17616.61 2721.39 o
9 7 2 306.24 383.68 100.00 o
-8 8 2 7256.51 8746.93 200.63 o
-6 8 2 688.04 680.10 78.56 o
-4 8 2 30294.02 30952.07 423.28 o
-2 8 2 2014.28 2037.81 140.02 o
0 8 2 36640.11 34594.89 611.74 o
2 8 2 1483.67 2179.67 352.86 o
4 8 2 21635.38 20577.52 551.47 o
6 8 2 15.97 -11.05 40.10 o
8 8 2 3103.96 3302.06 93.52 o
-7 9 2 495.65 582.39 57.18 o
-5 9 2 4502.46 4171.56 444.06 o
-3 9 2 1530.40 1515.60 77.60 o
-1 9 2 2667.61 2296.70 251.52 o
1 9 2 6503.26 5618.43 167.45 o
3 9 2 598.60 576.38 55.45 o
5 9 2 5250.89 4849.69 375.80 o
7 9 2 176.62 309.44 58.09 o
-6 10 2 9106.64 9808.15 347.00 o
-4 10 2 1682.47 1833.23 202.78 o
-2 10 2 24512.57 20597.73 820.66 o
0 10 2 2684.87 2529.51 66.42 o
2 10 2 18167.64 16348.58 980.91 o
4 10 2 280.97 340.76 54.64 o
6 10 2 5199.97 5053.64 316.19 o
-5 11 2 1448.63 1234.90 140.64 o
-3 11 2 859.19 723.23 93.42 o
-1 11 2 1074.77 1293.77 253.88 o
1 11 2 2063.78 1758.29 112.17 o
3 11 2 542.07 630.89 147.27 o
-11 1 3 5840.47 5740.86 792.15 o
-9 1 3 11903.22 12033.36 1369.86 o
-7 1 3 6961.89 7754.72 153.05 o
-5 1 3 7838.45 9702.91 208.02 o
-3 1 3 27.73 164.82 55.67 o
-1 1 3 1594.65 3085.64 98.05 o
1 1 3 41482.12 36065.05 189.61 o
3 1 3 31143.75 29199.12 782.10 o
5 1 3 43947.77 37531.91 458.34 o
7 1 3 23512.18 20588.61 727.56 o
9 1 3 14278.12 13299.95 505.12 o
11 1 3 4694.30 4714.23 324.49 o
-12 2 3 38.61 49.36 36.32 o
-10 2 3 1029.58 1125.95 179.32 o
-8 2 3 6770.10 6353.11 163.65 o
-6 2 3 11222.39 10177.52 224.02 o
-2 2 3 33512.26 34112.98 97.30 o
0 2 3 51502.87 35281.34 164.53 o
2 2 3 17611.56 14639.19 101.40 o
4 2 3 10489.66 13978.27 103.13 o
6 2 3 1601.43 1518.42 184.91 o
8 2 3 263.80 261.08 31.54 o
10 2 3 139.59 168.10 25.73 o
12 2 3 87.06 92.41 30.30 o
-11 3 3 2347.23 3002.09 379.17 o
-9 3 3 1128.64 1273.97 145.72 o
-7 3 3 7630.85 8674.94 173.61 o
-5 3 3 892.56 827.59 112.31 o
-3 3 3 941.52 954.43 72.02 o
-1 3 3 10988.13 11657.17 96.42 o
1 3 3 1147.14 1126.98 39.16 o
3 3 3 17156.15 17271.75 145.93 o
5 3 3 8015.06 5983.33 317.99 o
7 3 3 11037.01 11038.26 493.83 o
9 3 3 3311.70 3017.58 90.73 o
-10 4 3 2325.31 2327.14 179.73 o
-8 4 3 7869.95 8052.53 569.81 o
-6 4 3 19709.45 18516.26 198.99 o
-4 4 3 55645.52 45569.76 260.52 o
4 4 3 20042.46 19030.06 569.68 o
6 4 3 4396.28 3811.27 134.04 o
8 4 3 99.15 124.47 31.35 o
10 4 3 162.36 204.82 33.27 o
-11 5 3 8.34 40.28 25.90 o
-9 5 3 387.69 373.17 41.09 o
-7 5 3 55.73 128.60 31.09 o
-5 5 3 50.06 119.55 84.95 o
-3 5 3 372.35 353.95 45.32 o
-1 5 3 1870.70 1864.09 86.64 o
1 5 3 457.99 608.08 34.46 o
3 5 3 107.36 230.74 48.26 o
5 5 3 237.18 276.29 20.82 o
7 5 3 164.88 477.53 271.95 o
9 5 3 2.32 62.32 53.52 o
11 5 3 4.92 27.94 43.54 o
-10 6 3 1570.94 1680.55 69.24 o
-8 6 3 4181.41 3829.54 349.05 o
-6 6 3 20828.79 22933.93 2065.01 o
-4 6 3 19279.30 18179.43 294.89 o
-2 6 3 37325.22 38139.25 6964.35 o
0 6 3 29110.04 27232.93 805.20 o
2 6 3 33385.92 33839.38 1404.85 o
4 6 3 5578.88 5989.27 282.78 o
6 6 3 1502.31 1432.17 94.06 o
8 6 3 42.27 88.43 32.11 o
10 6 3 51.52 501.60 375.21 o
-9 7 3 1610.83 1975.87 230.43 o
-7 7 3 1129.95 1192.03 50.17 o
-5 7 3 380.75 340.96 52.03 o
-3 7 3 76.19 169.65 26.63 o
-1 7 3 23.40 81.24 29.77 o
1 7 3 1537.86 1879.65 235.85 o
3 7 3 5484.16 5967.61 119.30 o
5 7 3 4717.74 4787.71 190.02 o
7 7 3 2660.47 2634.38 606.33 o
9 7 3 1439.98 1480.63 229.59 o
-8 8 3 1701.36 1848.42 116.61 o
-6 8 3 1070.42 1687.08 218.49 o
-4 8 3 7715.93 7842.56 321.16 o
-2 8 3 5607.20 5623.29 128.96 o
0 8 3 8987.43 9393.48 411.79 o
2 8 3 1294.93 1268.19 90.10 o
4 8 3 2251.63 2326.29 59.43 o
6 8 3 185.40 275.17 43.03 o
8 8 3 10.39 115.76 94.05 o
-7 9 3 1805.32 2259.38 399.28 o
-5 9 3 840.33 953.97 158.96 o
-3 9 3 91.88 77.83 42.09 o
-1 9 3 851.06 1087.16 227.39 o
1 9 3 3595.29 3318.05 241.69 o
3 9 3 4642.77 4287.94 233.08 o
5 9 3 6057.40 5684.41 132.20 o
7 9 3 4594.70 4703.23 252.00 o
-6 10 3 0.06 -10.53 37.88 o
-4 10 3 55.62 128.28 84.25 o
-2 10 3 11.37 28.56 33.01 o
0 10 3 66.06 150.94 34.17 o
2 10 3 17.54 86.81 52.77 o
4 10 3 70.21 51.97 60.82 o
6 10 3 128.88 162.28 39.91 o
-3 11 3 7.27 -6.36 35.26 o
-1 11 3 322.66 278.26 39.09 o
1 11 3 1896.23 1800.91 78.58 o
3 11 3 2234.84 1943.69 82.18 o
-12 0 4 3963.03 3956.21 96.21 o
-10 0 4 68.31 88.86 57.51 o
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-2 0 4 25242.86 19931.28 75.45 o
2 0 4 1796.54 1601.18 114.04 o
6 0 4 2588.36 2690.27 175.01 o
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10 0 4 7876.41 7761.65 300.41 o
12 0 4 28.94 183.12 49.51 o
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-5 1 4 23038.55 22454.15 141.50 o
-1 1 4 51725.89 39955.53 176.63 o
1 1 4 11833.09 13548.91 67.02 o
3 1 4 69156.01 50547.07 250.36 o
5 1 4 10477.31 10835.95 194.08 o
7 1 4 20604.01 18406.47 305.35 o
9 1 4 528.71 549.70 33.36 o
11 1 4 5437.80 5480.83 116.10 o
-12 2 4 320.01 271.53 62.37 o
-10 2 4 11022.16 10532.63 869.02 o
-8 2 4 13.88 63.62 35.51 o
-6 2 4 73981.05 67936.50 3411.12 o
-4 2 4 5453.03 6255.47 67.67 o
0 2 4 422.75 2672.85 112.64 o
6 2 4 18206.72 14972.63 472.04 o
8 2 4 8684.43 7841.36 452.32 o
10 2 4 993.91 889.94 168.38 o
-11 3 4 10.29 58.11 27.84 o
-9 3 4 18328.26 20654.25 590.00 o
-7 3 4 669.24 715.57 129.37 o
-5 3 4 21362.59 18213.19 295.00 o
-3 3 4 27344.16 28220.11 1162.50 o
1 3 4 74992.41 63729.41 360.34 o
3 3 4 315.25 359.10 42.60 o
5 3 4 69751.34 72963.13 4982.92 o
7 3 4 1475.53 2116.72 268.16 o
9 3 4 20579.27 19160.76 1080.77 o
11 3 4 113.26 120.36 31.20 o
-10 4 4 1199.69 1220.37 63.66 o
-8 4 4 10186.22 9931.34 675.52 o
-6 4 4 3584.97 4133.10 80.67 o
-4 4 4 38868.25 31765.74 223.98 o
-2 4 4 2992.61 3666.74 160.83 o
0 4 4 39413.85 37298.20 287.19 o
2 4 4 9493.56 9336.12 568.92 o
4 4 4 20262.02 20536.42 295.76 o
6 4 4 7832.36 8123.41 339.13 o
8 4 4 2908.55 3242.84 111.87 o
10 4 4 3689.61 3731.41 210.72 o
-11 5 4 9272.65 8732.29 101.92 o
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-7 5 4 17367.35 16070.55 1439.90 o
-5 5 4 1398.66 1355.78 111.77 o
-3 5 4 6732.62 11205.97 314.57 o
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