#------------------------------------------------------------------------------
#$Date: 2009-05-05 17:46:52 +0300 (Tue, 05 May 2009) $
#$Revision: 697 $
#$URL: file:///home/coder/svn-repositories/cod/hkl/2/2219274.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_2219274_Fobs
loop_
_publ_author_name
'Yu, Zhang'
'Tang, Guodong'
'Zhao, Jianying'
'Jiang, Zhengjing'
_publ_section_title
;
 Hexakis(2-amino-4-methylpyridine-\k<i>N</i>^1^)dioxidohexa-\m~4~-sulfido-hexacopper(I)divanadium(V)
;
_journal_coeditor_code           BV2103
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1217
_journal_volume                  64
_journal_year                    2008
_space_group_IT_number           148
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_cell_angle_alpha                90.000
_cell_angle_beta                 90.000
_cell_angle_gamma                120.000
_cell_length_a                   14.1389
_cell_length_b                   14.1389
_cell_length_c                   20.8300
_exptl_crystal_F_000             2430.00
_reflns_d_resolution_high        0.8107
_[local]_cod_data_source_file    bv2103Isup2.hkl
_[local]_cod_data_source_block   I
#BEGIN Tags that were not found in dictionaries:
_shelx_title                     ' 1 in R-3'
_shelx_refln_list_code           4
_shelx_F_calc_maximum            718.72
_shelx_F_squared_multiplier      1.000
#END Tags that were not found in dictionaries
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
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 13711.15 16063.90 248.43 o
0 3 0 282.95 145.21 97.03 o
-2 4 0 25699.86 23010.88 400.55 o
-4 5 0 46733.63 45417.70 558.71 o
-1 5 0 4566.99 5101.11 245.55 o
-3 6 0 806.18 748.89 138.52 o
0 6 0 322295.94 323068.59 3318.47 o
-5 7 0 57448.11 52753.64 819.62 o
-2 7 0 9687.26 9397.09 391.38 o
-7 8 0 216929.05 206141.23 2687.10 o
-4 8 0 6500.03 5566.78 295.16 o
-1 8 0 51945.11 54471.11 918.81 o
-6 9 0 1283.35 1936.51 291.10 o
-3 9 0 6341.71 5911.60 564.11 o
0 9 0 3481.35 3205.73 407.01 o
-8 10 0 4803.92 5194.02 432.64 o
-5 10 0 737.06 693.56 250.09 o
-2 10 0 9335.09 9239.54 668.23 o
-10 11 0 78.30 0.00 317.33 o
-7 11 0 721.42 1583.43 362.58 o
-4 11 0 23247.72 22346.82 964.54 o
-1 11 0 335.40 30.46 426.92 o
-9 12 0 1714.21 2263.34 444.30 o
-6 12 0 79424.76 78400.30 2004.30 o
-3 12 0 245.97 172.73 532.07 o
0 12 0 33644.27 38327.89 3373.68 o
-11 13 0 35923.01 38298.16 2225.55 o
-8 13 0 478.65 1205.08 667.41 o
-5 13 0 68969.15 67201.37 4921.33 o
-2 13 0 889.71 2132.73 1316.44 o
-13 14 0 57218.26 54408.33 4284.34 o
-10 14 0 195.17 0.00 563.79 o
-7 14 0 48865.27 53577.89 3939.90 o
-4 14 0 214.50 854.04 1094.68 o
-1 14 0 7621.59 8781.02 2165.76 o
-12 15 0 6236.65 7554.22 1972.31 o
-9 15 0 1279.05 1590.11 1189.05 o
-6 15 0 8106.83 8814.05 2132.73 o
-3 15 0 3349.11 4567.45 1863.78 o
0 15 0 154.97 1415.53 1382.50 o
-14 16 0 1495.00 1566.52 1514.62 o
-11 16 0 3180.30 2522.91 1074.75 o
-8 16 0 647.62 99.09 1009.75 o
-5 16 0 1003.36 641.71 1085.24 o
-2 16 0 172.92 778.54 1321.16 o
-10 17 0 356.33 0.00 1080.52 o
-7 17 0 1431.42 1693.92 1434.41 o
-1 1 1 277732.38 267241.69 2950.95 o
-3 2 1 653.35 724.38 102.75 o
0 2 1 64707.05 68014.83 452.83 o
-5 3 1 21381.60 22504.10 442.57 o
-2 3 1 1127.13 1079.80 134.46 o
1 3 1 27252.47 27925.83 369.04 o
-7 4 1 23256.49 23297.66 762.70 o
-4 4 1 1727.56 1587.11 151.54 o
-1 4 1 27200.66 27236.67 468.05 o
2 4 1 43183.61 43739.21 667.77 o
-9 5 1 20306.16 19766.07 584.73 o
-6 5 1 62172.66 59891.18 911.78 o
-3 5 1 38266.56 40285.80 639.70 o
0 5 1 69316.30 64111.20 709.54 o
3 5 1 144.41 911.58 195.24 o
-11 6 1 19812.60 19542.17 923.17 o
-8 6 1 3886.86 4866.55 312.49 o
-5 6 1 167297.25 155980.16 2061.47 o
-2 6 1 1744.88 2775.51 215.78 o
1 6 1 270660.81 266984.16 4151.60 o
4 6 1 1712.33 1568.90 297.26 o
-13 7 1 85402.19 84705.09 6251.93 o
-10 7 1 184.02 399.74 257.38 o
-7 7 1 206993.16 196884.41 2897.86 o
-4 7 1 38808.38 42728.61 697.78 o
-1 7 1 118913.19 117149.70 1388.26 o
2 7 1 9430.52 9209.02 486.93 o
5 7 1 4802.73 6846.46 745.81 o
-15 8 1 5818.48 6978.57 1901.53 o
-12 8 1 30873.71 29574.32 1760.73 o
-9 8 1 1.51 44.58 213.94 o
-6 8 1 46512.71 43529.83 1028.77 o
-3 8 1 33723.20 35314.15 711.52 o
0 8 1 37598.27 35929.25 933.87 o
3 8 1 8054.54 7432.33 657.36 o
6 8 1 5770.41 6124.54 1722.23 o
-17 9 1 3568.76 2958.46 1679.76 o
-14 9 1 10689.89 12291.54 2194.07 o
-11 9 1 45330.45 44626.47 1495.23 o
-8 9 1 1818.04 1367.32 294.45 o
-5 9 1 8491.43 9089.52 419.11 o
-2 9 1 404.97 854.01 286.20 o
1 9 1 7998.91 8609.06 667.50 o
4 9 1 2772.37 3382.36 935.65 o
7 9 1 1388.18 2208.23 1358.91 o
-16 10 1 1165.66 1047.49 1283.42 o
-13 10 1 384.97 457.69 976.72 o
-10 10 1 269.49 336.96 282.25 o
-7 10 1 8100.62 7704.89 461.99 o
-4 10 1 1261.53 1346.54 291.73 o
-1 10 1 12283.54 12277.08 729.70 o
2 10 1 101.92 336.78 402.00 o
5 10 1 7718.46 6892.17 1514.62 o
-15 11 1 3992.56 5676.28 1934.56 o
-12 11 1 84.11 504.87 1014.46 o
-9 11 1 5686.82 6730.81 529.72 o
-6 11 1 1423.68 1720.32 333.02 o
-3 11 1 4.68 118.64 300.84 o
0 11 1 5733.69 5476.01 1034.55 o
3 11 1 7464.41 7370.17 1252.27 o
6 11 1 10.84 0.00 1184.33 o
-14 12 1 3827.90 5048.73 1849.63 o
-11 12 1 21882.94 23910.12 1812.06 o
-8 12 1 3599.58 4717.93 543.40 o
-5 12 1 96423.53 90226.41 2558.40 o
-2 12 1 9753.59 10642.47 1280.05 o
1 12 1 55983.33 62273.97 4340.96 o
4 12 1 149.07 537.90 1217.36 o
-16 13 1 355.54 150.99 1184.33 o
-13 13 1 49057.99 52440.75 4175.82 o
-10 13 1 1409.99 1651.13 633.81 o
-7 13 1 41340.08 39329.87 3371.33 o
-4 13 1 7641.65 9767.17 2024.21 o
-1 13 1 18760.09 17623.38 2614.02 o
2 13 1 10838.85 12659.58 2434.72 o
-15 14 1 873.15 127.40 1104.11 o
-12 14 1 30811.63 36652.84 3505.80 o
-9 14 1 6.74 581.76 667.06 o
-6 14 1 48080.66 42767.94 3604.89 o
-3 14 1 978.80 910.66 1132.43 o
0 14 1 12804.64 13428.68 2477.18 o
-14 15 1 7177.54 6879.49 2094.99 o
-11 15 1 1277.88 1923.36 912.51 o
-8 15 1 33.19 179.30 1000.31 o
-5 15 1 579.83 636.99 1108.83 o
-2 15 1 1898.28 2585.71 1495.75 o
-13 16 1 59.31 75.50 1089.96 o
-10 16 1 4656.05 2750.85 1547.65 o
-7 16 1 1750.37 1410.81 1255.11 o
-4 16 1 2084.96 566.21 1118.27 o
-9 17 1 51.55 0.00 1156.02 o
-6 17 1 256.25 0.00 910.66 o
0 1 2 107032.42 105369.82 937.97 o
-2 2 2 27839.02 26945.35 327.71 o
1 2 2 33667.93 38536.70 410.84 o
-4 3 2 55271.12 58360.36 982.85 o
-1 3 2 25639.69 28563.37 416.01 o
2 3 2 68112.70 70959.41 739.58 o
-6 4 2 3639.58 3762.13 221.57 o
-3 4 2 14702.69 15698.07 328.60 o
0 4 2 3443.00 4266.56 178.50 o
3 4 2 13205.75 14965.58 427.50 o
-8 5 2 37614.17 34047.20 701.25 o
-5 5 2 27666.74 25494.33 509.91 o
-2 5 2 89350.91 86870.45 1039.64 o
1 5 2 153116.27 148333.28 1166.63 o
4 5 2 10920.10 10705.86 445.78 o
-10 6 2 5309.86 5523.45 387.81 o
-7 6 2 39759.14 40322.45 625.41 o
-4 6 2 129.08 172.60 125.79 o
-1 6 2 14674.50 15505.18 391.67 o
2 6 2 19050.04 18018.95 519.67 o
5 6 2 1051.28 759.86 339.46 o
-12 7 2 39132.98 37239.34 1732.06 o
-9 7 2 10191.56 10798.49 429.47 o
-6 7 2 153954.89 145669.22 1975.64 o
-3 7 2 3251.70 3262.66 275.63 o
0 7 2 76669.93 76204.40 891.05 o
3 7 2 2374.98 2530.46 454.63 o
6 7 2 22481.85 22216.71 1360.31 o
-14 8 2 19321.79 21501.93 2675.36 o
-11 8 2 267.25 565.73 456.08 o
-8 8 2 15756.04 15251.39 603.99 o
-5 8 2 1470.89 1871.80 370.10 o
-2 8 2 24.46 278.68 162.70 o
1 8 2 55.98 144.17 247.30 o
4 8 2 9432.35 9785.03 877.04 o
7 8 2 348.82 452.97 957.84 o
-16 9 2 428.01 1335.32 1189.05 o
-13 9 2 1035.80 1208.71 735.74 o
-10 9 2 6056.38 5623.62 568.85 o
-7 9 2 1880.52 1824.62 289.30 o
-4 9 2 18259.89 17375.83 552.32 o
-1 9 2 14632.52 13870.64 705.55 o
2 9 2 8547.48 8058.42 701.49 o
5 9 2 15937.32 15882.14 1752.90 o
8 9 2 1734.52 1231.51 1269.26 o
-15 10 2 2933.09 2901.84 1500.46 o
-12 10 2 9438.33 8430.27 1443.84 o
-9 10 2 5407.42 5471.36 468.28 o
-6 10 2 12244.75 11891.57 544.51 o
-3 10 2 4166.01 3744.18 543.37 o
0 10 2 9217.22 9313.15 801.05 o
3 10 2 593.16 869.36 700.52 o
6 10 2 887.62 1873.22 1415.53 o
-17 11 2 92.08 0.00 1207.92 o
-14 11 2 12320.28 13617.42 2434.72 o
-11 11 2 1386.93 0.00 792.70 o
-8 11 2 25450.01 24491.76 790.11 o
-5 11 2 2165.96 2438.21 345.29 o
-2 11 2 3788.26 4565.52 765.14 o
1 11 2 16128.75 17774.85 1278.47 o
4 11 2 2414.91 2532.19 998.93 o
-16 12 2 627.08 1165.45 1387.22 o
-13 12 2 1980.02 2184.64 1387.22 o
-10 12 2 1096.16 914.00 467.57 o
-7 12 2 4184.33 4924.65 520.58 o
-4 12 2 1114.64 1120.61 449.93 o
-1 12 2 5295.45 5777.94 1083.40 o
2 12 2 15334.97 17349.71 2547.96 o
-15 13 2 1502.85 1108.83 1292.85 o
-12 13 2 34718.95 35124.07 3354.81 o
-9 13 2 6018.47 6527.22 915.40 o
-6 13 2 50047.53 52660.36 2554.54 o
-3 13 2 927.28 1141.86 1184.33 o
0 13 2 26664.62 29122.21 3147.20 o
3 13 2 142.88 731.36 1335.32 o
-14 14 2 9711.21 8714.96 2222.39 o
-11 14 2 4734.01 4523.48 1100.06 o
-8 14 2 2125.10 3887.99 1528.77 o
-5 14 2 7091.99 8337.48 1944.00 o
-2 14 2 783.96 94.37 1052.21 o
1 14 2 807.66 1632.58 1476.87 o
-13 15 2 1829.79 1236.23 1236.23 o
-10 15 2 4968.76 6788.89 1289.45 o
-7 15 2 61.72 0.00 797.42 o
-4 15 2 7004.57 5997.14 1920.41 o
-1 15 2 810.35 1283.42 1316.44 o
-12 16 2 5326.40 3774.75 1637.30 o
-9 16 2 2576.71 2019.49 1358.91 o
-6 16 2 6040.79 5487.55 1962.87 o
-3 16 2 2660.83 3859.68 1811.88 o
-11 17 2 754.74 2293.16 1448.56 o
-8 17 2 5564.49 7629.72 2194.07 o
0 0 3 112154.34 59861.29 40453.60 o
1 1 3 42611.50 44531.90 666.64 o
-1 2 3 72490.00 75898.63 1097.63 o
2 2 3 52668.36 56944.43 518.39 o
-3 3 3 60709.11 59791.81 790.26 o
0 3 3 5425.74 5538.59 192.07 o
3 3 3 28552.44 27466.32 394.04 o
-5 4 3 1724.62 1615.80 158.79 o
-2 4 3 133742.59 130796.03 1434.41 o
1 4 3 6940.80 8187.41 274.02 o
4 4 3 23946.81 22457.96 513.79 o
-7 5 3 28620.78 29287.48 485.75 o
-4 5 3 207.66 494.25 130.76 o
-1 5 3 28641.34 28614.61 466.22 o
2 5 3 458.82 328.45 143.18 o
5 5 3 5952.79 6257.95 524.80 o
-9 6 3 39032.62 37675.36 863.77 o
-6 6 3 39179.75 38915.23 658.15 o
-3 6 3 27967.75 26797.04 495.64 o
0 6 3 34412.14 35418.36 637.56 o
3 6 3 10676.62 11067.92 493.08 o
6 6 3 7760.11 7953.79 702.64 o
-11 7 3 421.70 773.65 366.66 o
-8 7 3 68.64 127.04 171.14 o
-5 7 3 5501.23 5329.04 348.90 o
-2 7 3 1559.50 1929.77 204.40 o
1 7 3 10397.47 10722.78 456.48 o
4 7 3 358.72 658.10 363.25 o
7 7 3 1461.94 1826.04 1108.83 o
-13 8 3 5308.29 5619.81 1082.15 o
-10 8 3 735.32 1381.36 376.86 o
-7 8 3 3746.14 3438.59 314.41 o
-4 8 3 27152.71 26228.41 779.57 o
-1 8 3 258.85 323.41 172.12 o
2 8 3 6753.39 7459.44 644.59 o
5 8 3 3256.06 4604.40 816.55 o
8 8 3 1337.17 2217.67 1415.53 o
-15 9 3 7.20 0.00 740.80 o
-12 9 3 8356.48 6569.43 1123.17 o
-9 9 3 13556.91 13679.69 621.77 o
-6 9 3 3151.22 2746.90 304.10 o
-3 9 3 10254.57 10281.98 442.82 o
0 9 3 7551.56 7084.52 685.14 o
3 9 3 14481.83 14045.15 1166.58 o
6 9 3 13507.24 12817.33 1573.23 o
-17 10 3 2319.59 1127.71 1240.95 o
-14 10 3 3532.75 6511.45 1849.63 o
-11 10 3 5389.80 5110.10 978.77 o
-8 10 3 27962.45 27955.92 807.39 o
-5 10 3 12838.46 12230.87 583.03 o
-2 10 3 61145.59 58521.56 1606.45 o
1 10 3 3859.83 3201.21 705.56 o
4 10 3 6054.44 5847.07 1169.94 o
7 10 3 154.66 391.63 1198.48 o
-16 11 3 1338.97 1344.76 1307.01 o
-13 11 3 13981.58 13702.35 2312.04 o
-10 11 3 1056.81 1277.41 414.28 o
-7 11 3 18296.24 17672.36 676.05 o
-4 11 3 954.32 1292.58 439.22 o
-1 11 3 12836.17 13517.02 1396.06 o
2 11 3 2171.64 2693.33 932.53 o
5 11 3 3102.00 2070.30 812.26 o
-15 12 3 6941.00 6346.30 2028.93 o
-12 12 3 1592.80 2283.73 1311.73 o
-9 12 3 4693.93 4707.58 498.67 o
-6 12 3 5808.05 5561.68 595.86 o
-3 12 3 90.68 295.79 672.38 o
0 12 3 2459.67 2028.93 1264.54 o
3 12 3 14.04 0.00 981.44 o
-14 13 3 82.04 75.50 1061.65 o
-11 13 3 6214.49 6341.58 1703.36 o
-8 13 3 2075.91 2149.22 562.45 o
-5 13 3 5318.69 6374.61 1698.64 o
-2 13 3 315.75 608.68 1080.52 o
1 13 3 5159.71 5147.82 1826.04 o
-13 14 3 3561.65 4048.42 1675.05 o
-10 14 3 2794.58 2682.17 968.51 o
-7 14 3 2703.40 3703.98 1505.18 o
-4 14 3 2074.19 1575.96 1151.30 o
-1 14 3 201.94 235.92 1038.06 o
-15 15 3 484.36 231.20 1236.23 o
-12 15 3 154.07 1222.08 1283.42 o
-9 15 3 347.12 490.72 967.28 o
-6 15 3 1637.70 1500.46 1203.20 o
-3 15 3 4453.90 4727.88 1844.91 o
0 15 3 4409.08 1273.98 1495.75 o
-11 16 3 4304.82 4973.24 1717.51 o
-8 16 3 7046.23 4473.08 1670.33 o
-5 16 3 6469.17 4430.62 1835.47 o
-10 17 3 816.94 0.00 1019.18 o
-7 17 3 4590.81 6110.38 2066.68 o
-1 1 4 1012.84 1142.61 147.70 o
-3 2 4 6861.83 9752.99 231.80 o
0 2 4 55619.79 62072.30 530.14 o
-5 3 4 5560.13 6386.88 238.80 o
-2 3 4 83994.19 73577.65 952.92 o
1 3 4 9413.87 9139.75 367.03 o
-7 4 4 48263.58 42527.11 601.19 o
-4 4 4 12874.95 11574.69 276.62 o
-1 4 4 43000.66 36131.96 637.15 o
2 4 4 1834.94 2848.93 201.88 o
-9 5 4 39120.50 37949.63 1012.64 o
-6 5 4 811.61 920.93 157.69 o
-3 5 4 15236.28 12725.74 317.60 o
0 5 4 7014.26 7100.91 284.38 o
3 5 4 9896.26 9832.61 346.84 o
-11 6 4 91.68 62.62 286.88 o
-8 6 4 30464.92 30415.10 542.06 o
-5 6 4 2581.55 2919.73 237.04 o
-2 6 4 22029.42 22316.30 502.75 o
1 6 4 123.34 342.39 155.51 o
4 6 4 7063.37 7665.10 577.63 o
-13 7 4 902.60 2330.91 1231.51 o
-10 7 4 1124.86 1619.32 363.80 o
-7 7 4 4902.85 4914.06 314.54 o
-4 7 4 1.74 1342.28 212.52 o
-1 7 4 55.47 76.10 144.40 o
2 7 4 22.36 319.62 335.96 o
5 7 4 1701.59 1524.50 460.81 o
-15 8 4 408.87 42.47 1019.18 o
-12 8 4 1968.21 1813.44 750.34 o
-9 8 4 38.83 401.08 240.08 o
-6 8 4 230.22 1125.16 220.46 o
-3 8 4 768.66 911.54 205.60 o
0 8 4 3198.22 3155.30 414.31 o
3 8 4 132.40 386.03 408.57 o
6 8 4 7642.33 7102.42 983.43 o
-17 9 4 167.36 198.17 1264.54 o
-14 9 4 3728.96 4539.14 1599.55 o
-11 9 4 13377.65 11774.61 1304.93 o
-8 9 4 12640.85 13327.03 567.84 o
-5 9 4 5375.76 6808.31 447.51 o
-2 9 4 6459.79 6532.94 531.46 o
1 9 4 7202.29 8224.67 781.11 o
4 9 4 2192.22 2993.89 755.90 o
7 9 4 4570.38 4355.12 1769.41 o
-16 10 4 42.83 66.06 990.87 o
-13 10 4 16731.58 17826.27 2580.99 o
-10 10 4 15.73 0.00 331.68 o
-7 10 4 36715.56 34768.12 937.47 o
-4 10 4 30.42 0.00 221.36 o
-1 10 4 54367.77 50862.09 2400.69 o
2 10 4 2581.01 1743.31 769.53 o
5 10 4 13600.52 14250.25 1355.42 o
-15 11 4 3898.97 5044.01 1844.91 o
-12 11 4 790.76 277.78 666.21 o
-9 11 4 12349.42 12640.67 626.31 o
-6 11 4 5463.71 5824.75 481.08 o
-3 11 4 16370.22 14714.54 1129.00 o
0 11 4 232.82 170.50 467.03 o
3 11 4 2626.28 2558.72 781.97 o
-14 12 4 9566.01 11107.21 2293.16 o
-11 12 4 1004.24 627.55 986.15 o
-8 12 4 9945.70 8241.30 1166.86 o
-5 12 4 1715.97 1965.46 456.05 o
-2 12 4 3821.09 5176.15 1033.96 o
1 12 4 227.68 0.00 872.91 o
4 12 4 68.82 78.35 633.52 o
-16 13 4 1181.84 542.62 1307.01 o
-13 13 4 193.85 858.76 1146.58 o
-10 13 4 5.91 0.00 592.57 o
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2 2 24 2343.57 3144.93 970.68 o
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0 3 24 3880.69 2918.30 939.29 o
3 3 24 2344.58 2773.53 993.09 o
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1 4 24 11.82 309.18 668.67 o
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