#------------------------------------------------------------------------------
#$Date: 2024-08-20 04:47:31 +0300 (Tue, 20 Aug 2024) $
#$Revision: 294175 $
#$URL: file:///home/coder/svn-repositories/cod/hkl/2/31/25/2312584.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_2312584
_cell_angle_alpha                90.000
_cell_angle_beta                 91.770
_cell_angle_gamma                90.000
_cell_length_a                   7.0587
_cell_length_b                   20.3107
_cell_length_c                   18.9523
_exptl_crystal_F_000             1448.00
_reflns_d_resolution_high        0.8462
_cod_data_source_file            oj30212sup3.hkl
_cod_data_source_block           2
_shelx_title                     ' cd1206b_a.res in P2(1)/c'
_shelx_refln_list_code           4
_shelx_f_calc_maximum            294.91
_shelx_f_squared_multiplier      1.000
loop_
_space_group_symop_operation_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
1 2 0 0.71 -0.13 5.13 o
2 2 0 5996.42 5308.44 63.24 o
3 2 0 445.21 475.90 25.63 o
4 2 0 14147.10 15072.13 138.26 o
1 3 0 6.03 3.33 7.17 o
2 3 0 27311.62 28792.28 195.96 o
3 3 0 43.28 24.94 8.03 o
4 3 0 9730.83 9772.90 122.40 o
5 3 0 48.02 76.35 11.02 o
0 4 0 7709.86 6512.41 77.32 o
1 4 0 35.94 33.37 9.45 o
2 4 0 540.15 474.22 32.90 o
3 4 0 337.39 308.01 13.01 o
4 4 0 3718.87 4008.64 36.54 o
5 4 0 21.20 32.19 20.04 o
1 5 0 54.28 42.27 10.86 o
2 5 0 792.95 1129.92 28.88 o
3 5 0 137.13 125.42 25.25 o
4 5 0 481.85 526.70 18.59 o
5 5 0 107.77 98.92 21.38 o
6 5 0 1680.20 1638.70 44.66 o
0 6 0 44503.10 38632.25 230.70 o
1 6 0 0.04 -11.31 11.31 o
2 6 0 3409.48 3208.42 48.44 o
3 6 0 125.95 86.12 12.38 o
4 6 0 94.00 109.92 14.72 o
5 6 0 0.06 2.05 10.80 o
6 6 0 84.40 118.57 18.82 o
1 7 0 7.93 6.49 11.74 o
2 7 0 19775.82 18349.91 122.18 o
3 7 0 29.37 36.70 13.59 o
4 7 0 12114.37 12062.13 95.71 o
5 7 0 2.63 -13.58 13.58 o
6 7 0 1115.28 1196.49 54.15 o
0 8 0 35174.97 34613.30 292.77 o
1 8 0 27.45 22.24 13.67 o
2 8 0 13205.73 12686.75 109.85 o
3 8 0 95.66 49.79 13.88 o
4 8 0 3493.55 3133.10 58.58 o
5 8 0 7.36 2.23 13.92 o
6 8 0 2869.01 2853.18 85.65 o
1 9 0 28.11 15.53 13.47 o
2 9 0 8674.52 8185.15 100.14 o
3 9 0 5.13 -17.51 17.51 o
4 9 0 4966.65 4998.74 77.04 o
5 9 0 28.64 48.63 18.16 o
6 9 0 20.14 -8.06 28.76 o
0 10 0 6951.86 7764.69 157.16 o
1 10 0 13.41 -18.97 18.97 o
2 10 0 2905.49 3193.48 62.94 o
3 10 0 24.22 6.99 19.21 o
4 10 0 386.63 314.31 24.12 o
5 10 0 0.08 16.26 18.74 o
6 10 0 45.84 15.03 32.39 o
1 11 0 56.24 26.66 17.65 o
2 11 0 129.82 85.85 21.03 o
3 11 0 15.91 22.39 20.57 o
4 11 0 503.85 421.42 28.42 o
5 11 0 137.77 163.17 22.94 o
6 11 0 107.30 21.96 38.07 o
0 12 0 16607.92 19016.27 271.72 o
1 12 0 1.35 -22.92 22.92 o
2 12 0 6266.45 6394.92 113.61 o
3 12 0 1.48 -24.58 24.58 o
4 12 0 54.24 10.52 22.81 o
5 12 0 33.51 -16.11 23.81 o
6 12 0 706.47 762.77 75.66 o
1 13 0 4.51 -22.63 22.63 o
2 13 0 675.96 700.34 43.46 o
3 13 0 26.48 10.65 23.87 o
4 13 0 2077.66 2122.18 61.62 o
5 13 0 67.64 10.47 25.35 o
6 13 0 102.66 2.34 66.81 o
0 14 0 15982.59 17618.51 286.23 o
1 14 0 10.33 -26.17 26.17 o
2 14 0 5994.34 6340.41 135.33 o
3 14 0 79.42 2.22 29.05 o
4 14 0 189.19 178.97 35.24 o
5 14 0 11.57 -19.21 38.53 o
6 14 0 1621.59 1779.07 129.22 o
1 15 0 0.56 -32.50 32.50 o
2 15 0 7472.45 7418.23 138.60 o
3 15 0 1.40 -36.56 36.56 o
4 15 0 3127.34 3119.73 92.82 o
5 15 0 12.34 -27.29 42.08 o
6 15 0 34.79 -17.45 153.67 o
0 16 0 2358.31 2153.54 196.24 o
1 16 0 2.34 -46.67 46.67 o
2 16 0 9.72 21.65 43.81 o
3 16 0 2.58 14.30 46.77 o
4 16 0 1214.29 1145.78 81.48 o
5 16 0 1.08 -33.55 49.05 o
6 16 0 946.68 1116.62 118.35 o
1 17 0 5.09 -16.59 37.22 o
2 17 0 3185.57 2764.49 113.95 o
3 17 0 15.88 3.81 45.57 o
4 17 0 1739.93 1980.28 104.39 o
5 17 0 22.04 -51.80 51.80 o
0 18 0 312.85 204.10 93.00 o
1 18 0 58.23 -39.56 60.37 o
2 18 0 135.88 46.64 60.54 o
3 18 0 0.69 -36.75 53.10 o
4 18 0 848.77 610.38 74.30 o
5 18 0 21.21 38.82 55.56 o
1 19 0 12.27 37.20 70.39 o
2 19 0 1708.85 1853.14 103.08 o
3 19 0 21.33 29.50 70.11 o
4 19 0 453.77 571.36 74.17 o
5 19 0 0.97 -1.29 69.86 o
0 20 0 3914.10 4151.78 355.19 o
1 20 0 32.90 -39.63 64.33 o
2 20 0 397.10 248.11 61.67 o
3 20 0 3.35 9.27 64.37 o
4 20 0 641.42 630.11 87.04 o
1 21 0 15.31 -67.46 67.46 o
2 21 0 4013.19 4275.68 164.10 o
3 21 0 2.77 -69.49 69.49 o
4 21 0 1686.52 1779.06 118.15 o
0 22 0 4173.20 4040.03 229.34 o
1 22 0 0.40 -31.76 91.34 o
2 22 0 622.31 615.60 91.59 o
3 22 0 0.53 -71.17 71.17 o
1 23 0 1.60 14.78 94.12 o
2 23 0 2219.02 2661.72 396.45 o
-3 1 1 8217.54 8321.56 132.18 o
-2 1 1 19583.55 19169.05 239.86 o
-1 1 1 3047.62 2854.16 64.65 o
1 1 1 3632.48 3638.25 48.54 o
2 1 1 12854.50 12127.60 88.99 o
-4 2 1 869.10 875.85 34.38 o
-3 2 1 13631.02 14527.77 69.44 o
-2 2 1 11063.07 11565.71 88.66 o
-1 2 1 47270.96 46891.30 169.84 o
0 2 1 20.00 38.39 12.17 o
1 2 1 46184.22 43725.05 194.27 o
2 2 1 18222.44 18824.71 164.43 o
3 2 1 10835.13 11584.53 91.43 o
4 2 1 1669.62 1727.73 29.37 o
-5 3 1 4077.97 4103.58 50.76 o
-4 3 1 4600.01 4834.96 75.93 o
-3 3 1 37208.54 37120.20 221.76 o
-2 3 1 37561.57 37886.28 256.98 o
-1 3 1 17658.96 17654.79 185.56 o
0 3 1 14069.03 14782.44 166.99 o
1 3 1 18189.86 17933.02 105.05 o
2 3 1 53926.43 54064.64 314.32 o
3 3 1 51184.67 49446.05 288.33 o
4 3 1 8629.23 9271.71 82.75 o
5 3 1 3914.64 3937.61 44.66 o
-6 4 1 2105.09 2029.94 35.68 o
-5 4 1 8602.45 8435.64 218.73 o
-4 4 1 4999.55 4862.54 87.41 o
-3 4 1 311.30 230.47 18.86 o
-2 4 1 2232.83 2411.54 36.14 o
-1 4 1 12647.30 12744.02 131.21 o
0 4 1 15.33 30.95 10.88 o
1 4 1 14166.55 13502.26 169.57 o
2 4 1 3022.44 3215.94 41.45 o
3 4 1 368.71 254.99 13.22 o
4 4 1 7335.76 7469.15 93.07 o
5 4 1 7775.16 7821.58 91.41 o
-6 5 1 73.24 111.92 17.96 o
-5 5 1 3033.02 3011.05 65.38 o
-4 5 1 1844.58 1922.51 37.71 o
-3 5 1 30823.34 30009.87 287.82 o
-2 5 1 30.48 25.17 9.95 o
-1 5 1 10330.33 9769.72 86.96 o
0 5 1 9152.50 9541.31 97.40 o
1 5 1 10968.27 10820.31 151.25 o
2 5 1 34.78 34.19 10.27 o
3 5 1 21777.19 21635.69 134.62 o
4 5 1 2967.74 2871.11 48.56 o
5 5 1 2476.00 2311.20 53.88 o
6 5 1 89.53 146.21 15.50 o
-6 6 1 1162.02 1030.61 39.98 o
-5 6 1 1391.69 1426.14 39.86 o
-4 6 1 838.71 792.00 25.03 o
-3 6 1 283.71 214.67 15.84 o
-2 6 1 1.36 4.43 10.58 o
-1 6 1 9546.93 9915.49 100.79 o
0 6 1 1.36 0.87 12.50 o
1 6 1 9604.54 9609.42 93.16 o
2 6 1 47.54 61.41 11.63 o
3 6 1 104.37 45.71 12.92 o
4 6 1 156.64 154.26 14.77 o
5 6 1 1715.48 1744.74 42.52 o
6 6 1 1967.26 1799.65 112.33 o
-6 7 1 0.23 -12.80 23.08 o
-5 7 1 61.30 24.10 13.10 o
-4 7 1 314.46 283.70 20.16 o
-3 7 1 55.51 44.82 13.07 o
-2 7 1 217.79 307.64 18.61 o
-1 7 1 17.76 56.99 15.82 o
0 7 1 87.58 226.16 17.95 o
1 7 1 1.10 0.91 10.42 o
2 7 1 441.89 579.61 23.61 o
3 7 1 765.49 752.92 26.70 o
4 7 1 495.93 466.91 21.65 o
5 7 1 181.04 166.03 16.99 o
6 7 1 143.91 165.09 28.87 o
-6 8 1 2.60 41.91 25.83 o
-5 8 1 2.19 -15.73 15.73 o
-4 8 1 1450.74 1526.61 40.31 o
-3 8 1 2608.39 2616.04 50.85 o
-2 8 1 4506.39 4657.10 66.59 o
-1 8 1 2071.26 2431.87 57.16 o
0 8 1 71.80 67.27 15.24 o
1 8 1 2113.97 2457.07 49.31 o
2 8 1 3794.04 3794.38 61.03 o
3 8 1 979.88 1023.53 32.66 o
4 8 1 3125.07 3115.47 54.32 o
5 8 1 21.04 34.61 14.75 o
6 8 1 87.27 135.68 30.89 o
-6 9 1 217.25 181.86 25.68 o
-5 9 1 2833.17 2910.18 69.54 o
-4 9 1 665.39 693.49 42.85 o
-3 9 1 4292.09 4259.17 68.51 o
-2 9 1 1944.61 1914.84 46.81 o
-1 9 1 327.68 284.98 22.20 o
0 9 1 21184.43 21629.77 162.54 o
1 9 1 373.21 345.43 22.88 o
2 9 1 3885.91 3848.70 64.85 o
3 9 1 6218.27 6389.54 95.76 o
4 9 1 258.39 181.33 20.41 o
5 9 1 2166.22 2166.57 47.30 o
6 9 1 153.99 120.42 52.90 o
-6 10 1 51.67 16.37 33.60 o
-5 10 1 1789.34 1808.62 48.07 o
-4 10 1 1830.05 1646.15 45.63 o
-3 10 1 2179.37 2101.15 51.83 o
-2 10 1 2834.61 2778.89 58.46 o
-1 10 1 2969.01 2589.48 65.07 o
0 10 1 8.03 16.05 19.35 o
1 10 1 3202.87 2888.96 60.18 o
2 10 1 2688.35 2597.69 57.70 o
3 10 1 1669.58 1670.84 47.12 o
4 10 1 1161.99 1105.89 38.35 o
5 10 1 1534.78 1566.47 43.56 o
6 10 1 14.08 16.71 31.79 o
-6 11 1 536.39 456.18 57.37 o
-5 11 1 3004.67 2992.22 64.49 o
-4 11 1 7.20 -21.43 21.43 o
-3 11 1 13429.22 13629.59 135.33 o
-2 11 1 3666.56 3829.28 72.44 o
-1 11 1 4681.49 4557.81 79.08 o
0 11 1 11490.23 12659.97 150.71 o
1 11 1 4914.81 4692.51 80.05 o
2 11 1 3210.67 3464.10 69.18 o
3 11 1 12260.48 12664.70 129.82 o
4 11 1 31.69 -21.51 21.51 o
5 11 1 2203.17 2341.59 64.09 o
6 11 1 1094.94 942.67 94.06 o
-6 12 1 44.13 12.36 45.76 o
-5 12 1 960.38 970.77 42.16 o
-4 12 1 371.19 340.73 27.46 o
-3 12 1 214.53 208.39 25.08 o
-2 12 1 685.86 667.65 41.93 o
-1 12 1 18869.61 19305.37 168.32 o
0 12 1 14.76 10.34 23.66 o
1 12 1 21645.60 21634.43 190.60 o
2 12 1 1469.73 1531.94 67.03 o
3 12 1 334.19 285.26 28.70 o
4 12 1 802.84 728.39 52.66 o
5 12 1 1435.32 1368.95 47.78 o
6 12 1 69.61 44.80 46.12 o
-6 13 1 227.16 77.80 50.65 o
-5 13 1 55.38 12.78 25.23 o
-4 13 1 11.83 3.37 25.69 o
-3 13 1 565.93 485.70 35.51 o
-2 13 1 354.94 274.44 27.14 o
-1 13 1 1093.10 1148.27 55.65 o
0 13 1 1174.54 1218.21 54.12 o
1 13 1 941.26 964.00 43.57 o
2 13 1 622.68 509.43 37.29 o
3 13 1 1168.50 1164.63 46.61 o
4 13 1 172.66 123.09 28.24 o
5 13 1 209.32 199.23 28.84 o
6 13 1 797.38 731.69 89.14 o
-6 14 1 89.53 78.01 158.11 o
-5 14 1 362.60 347.16 53.14 o
-4 14 1 894.75 873.16 50.05 o
-3 14 1 2183.16 1998.15 71.49 o
-2 14 1 1026.37 905.76 47.11 o
-1 14 1 263.18 237.68 32.61 o
0 14 1 14.28 -30.43 34.45 o
1 14 1 223.58 155.37 29.25 o
2 14 1 1642.13 1570.51 54.78 o
3 14 1 1031.71 941.88 47.54 o
4 14 1 1430.24 1259.07 83.59 o
5 14 1 139.29 131.30 34.58 o
6 14 1 38.61 -37.33 134.47 o
-6 15 1 6.22 -38.50 67.98 o
-5 15 1 26.82 63.46 38.55 o
-4 15 1 46.09 65.74 35.17 o
-3 15 1 533.49 477.03 55.22 o
-2 15 1 100.93 26.02 31.24 o
-1 15 1 94.38 34.10 28.36 o
0 15 1 491.21 350.12 68.74 o
1 15 1 267.15 169.82 32.62 o
2 15 1 241.39 226.50 38.14 o
3 15 1 901.80 876.11 52.96 o
4 15 1 17.99 -15.35 32.36 o
5 15 1 6.58 8.69 38.48 o
6 15 1 6.57 -21.89 105.35 o
-6 16 1 0.03 -77.79 77.79 o
-5 16 1 105.63 66.57 47.22 o
-4 16 1 25.46 -49.44 49.44 o
-3 16 1 0.89 -38.60 41.09 o
-2 16 1 24.81 58.75 37.87 o
-1 16 1 123.98 62.72 48.12 o
0 16 1 13.52 -58.54 58.54 o
1 16 1 126.89 -12.57 41.70 o
2 16 1 12.59 10.89 54.06 o
3 16 1 0.35 -30.46 45.45 o
4 16 1 24.60 -54.46 54.46 o
5 16 1 209.20 237.43 53.52 o
6 16 1 81.30 103.34 76.20 o
-5 17 1 1045.81 1010.79 79.56 o
-4 17 1 59.55 -23.42 60.40 o
-3 17 1 1433.63 1606.96 90.10 o
-2 17 1 2.36 -46.93 46.93 o
-1 17 1 615.22 608.03 95.57 o
0 17 1 77.59 -1.43 54.09 o
1 17 1 880.74 832.80 69.24 o
2 17 1 206.07 205.42 88.51 o
3 17 1 1597.03 1766.90 98.41 o
4 17 1 49.50 -33.61 66.95 o
5 17 1 996.64 859.23 78.04 o
-5 18 1 614.97 588.15 70.57 o
-4 18 1 845.31 720.37 80.58 o
-3 18 1 19.13 34.64 48.55 o
-2 18 1 147.65 73.35 47.17 o
-1 18 1 2244.96 2413.29 128.54 o
0 18 1 12.20 37.45 69.96 o
1 18 1 2346.95 2378.67 110.31 o
2 18 1 48.42 23.60 49.70 o
3 18 1 25.90 27.81 48.71 o
4 18 1 483.46 307.45 60.58 o
5 18 1 843.84 936.24 84.00 o
-5 19 1 1100.62 1101.97 95.01 o
-4 19 1 98.67 79.32 56.90 o
-3 19 1 1921.67 2009.68 114.38 o
-2 19 1 94.87 23.62 51.08 o
-1 19 1 277.15 245.21 97.51 o
0 19 1 369.18 258.17 59.92 o
1 19 1 449.44 433.33 61.29 o
2 19 1 27.85 -42.23 55.69 o
3 19 1 2142.63 2337.11 119.46 o
4 19 1 17.25 -36.06 66.00 o
5 19 1 898.24 836.25 88.98 o
-4 20 1 207.42 208.67 66.37 o
-3 20 1 107.90 74.86 58.95 o
-2 20 1 11.57 16.72 57.16 o
-1 20 1 1832.04 1773.74 148.52 o
0 20 1 135.57 88.34 59.96 o
1 20 1 1722.45 1821.26 122.87 o
2 20 1 2.53 -37.78 56.66 o
3 20 1 73.17 27.97 63.43 o
4 20 1 74.29 32.06 61.54 o
-4 21 1 365.55 440.51 85.21 o
-3 21 1 62.81 -19.73 62.03 o
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-1 21 1 50.80 -57.24 66.57 o
0 21 1 58.92 103.04 50.33 o
1 21 1 170.67 59.03 66.34 o
2 21 1 65.29 19.75 75.34 o
3 21 1 60.90 -12.70 66.22 o
4 21 1 223.83 151.60 83.48 o
-3 22 1 54.73 -5.15 65.29 o
-2 22 1 128.92 172.63 73.40 o
-1 22 1 204.90 230.05 72.45 o
0 22 1 21.91 107.45 66.21 o
1 22 1 88.21 138.37 74.74 o
2 22 1 0.60 -50.75 101.40 o
3 22 1 71.00 36.08 73.41 o
-2 23 1 0.06 -49.32 112.31 o
-1 23 1 293.27 280.45 100.40 o
0 23 1 156.57 160.29 67.83 o
1 23 1 363.50 307.66 93.07 o
2 23 1 219.85 288.56 173.75 o
-4 0 2 4337.86 4460.48 102.64 o
-3 0 2 8577.26 8724.74 142.53 o
-2 0 2 7578.60 7513.01 73.20 o
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0 0 2 28383.17 28692.91 113.53 o
1 0 2 5199.66 5354.74 54.46 o
2 0 2 2799.01 3101.47 38.79 o
-4 1 2 9318.95 9274.87 83.24 o
-3 1 2 2531.98 2681.60 27.55 o
-2 1 2 15107.26 14612.82 128.61 o
-1 1 2 20320.75 20396.52 115.92 o
0 1 2 5.07 19.15 5.22 o
1 1 2 16626.90 16522.41 80.30 o
2 1 2 7348.78 7286.66 85.54 o
3 1 2 2125.29 2262.02 64.25 o
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0 2 2 39.29 40.14 7.36 o
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2 2 2 13.13 3.32 5.93 o
3 2 2 12324.68 12480.51 116.19 o
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0 3 2 3.50 -2.52 7.34 o
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3 3 2 0.24 -7.60 7.60 o
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5 3 2 447.20 419.13 29.85 o
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0 4 2 120.61 138.24 11.56 o
1 4 2 1009.47 1058.42 28.52 o
2 4 2 2.35 10.29 9.46 o
3 4 2 327.47 292.51 14.87 o
4 4 2 395.32 394.88 15.41 o
5 4 2 75.19 126.07 19.37 o
-6 5 2 313.65 349.22 24.54 o
-5 5 2 40.07 49.09 12.37 o
-4 5 2 58.43 42.52 12.93 o
-3 5 2 28.65 32.81 10.47 o
-2 5 2 984.69 1026.28 26.38 o
-1 5 2 12603.77 13161.52 130.96 o
0 5 2 11.35 13.18 10.06 o
1 5 2 14066.27 14611.23 95.33 o
2 5 2 1072.83 1074.72 28.70 o
3 5 2 920.62 1083.77 28.10 o
4 5 2 871.01 833.71 23.61 o
5 5 2 154.39 155.18 24.66 o
6 5 2 204.93 248.75 21.89 o
-6 6 2 2862.46 2960.01 70.15 o
-5 6 2 745.05 815.07 29.85 o
-4 6 2 2250.66 2238.95 41.74 o
-3 6 2 8260.00 8336.17 135.81 o
-2 6 2 254.95 252.13 16.56 o
-1 6 2 14964.48 15912.37 116.28 o
0 6 2 113.39 109.75 13.85 o
1 6 2 13945.99 14212.17 123.13 o
2 6 2 12.87 -5.62 11.41 o
3 6 2 12427.40 12276.04 104.84 o
4 6 2 2532.49 2729.18 50.15 o
5 6 2 1672.01 1839.60 29.00 o
6 6 2 5241.78 5468.68 168.42 o
-6 7 2 34.32 25.58 12.40 o
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-4 7 2 2851.91 2742.40 48.95 o
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-1 7 2 1450.90 1279.00 47.10 o
0 7 2 15.99 31.04 13.73 o
1 7 2 917.61 767.03 27.63 o
2 7 2 2753.86 2225.74 43.62 o
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