#------------------------------------------------------------------------------
#$Date: 2016-12-06 04:18:21 +0200 (Tue, 06 Dec 2016) $
#$Revision: 188962 $
#$URL: file:///home/coder/svn-repositories/cod/hkl/2/24/19/2241971.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_2241971
_cell_angle_alpha                90.000
_cell_angle_beta                 94.320
_cell_angle_gamma                90.000
_cell_length_a                   3.9601
_cell_length_b                   7.5102
_cell_length_c                   22.3503
_exptl_crystal_F_000             400.00
_reflns_d_resolution_high        0.7862
_cod_data_source_file            su5337Isup2.hkl
_cod_data_source_block           I
_shelx_title                     'I in P2(1)/c'
_shelx_refln_list_code           4
_shelx_f_calc_maximum            171.21
_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 0 0 11518.38 9308.55 1903.18 o
2 0 0 6699.69 6828.62 1399.14 o
3 0 0 1671.92 2639.11 625.46 o
1 1 0 991.76 792.19 70.31 o
2 1 0 272.91 293.36 32.59 o
3 1 0 58.40 83.07 14.74 o
4 1 0 7.03 9.16 6.26 o
0 2 0 14228.67 11816.14 1117.38 o
1 2 0 4936.72 4610.00 331.24 o
2 2 0 12885.89 16110.76 2036.73 o
3 2 0 2062.46 2855.00 297.78 o
4 2 0 393.69 766.08 222.23 o
1 3 0 16.91 15.12 2.72 o
2 3 0 12.81 14.83 3.78 o
3 3 0 112.00 116.10 20.82 o
4 3 0 150.73 96.68 110.67 o
0 4 0 8710.88 8876.07 538.23 o
1 4 0 2758.46 2201.48 154.42 o
2 4 0 1884.19 1804.97 103.64 o
3 4 0 391.13 482.11 52.57 o
4 4 0 158.45 153.98 95.66 o
1 5 0 3.50 6.53 2.22 o
2 5 0 655.14 491.05 86.36 o
3 5 0 116.16 151.15 44.93 o
4 5 0 61.84 35.01 34.04 o
0 6 0 947.78 727.49 98.67 o
1 6 0 207.27 207.78 26.44 o
2 6 0 184.61 146.02 28.20 o
3 6 0 288.36 384.85 44.27 o
1 7 0 1.55 8.37 4.13 o
2 7 0 156.23 159.43 20.45 o
3 7 0 78.59 77.06 23.74 o
0 8 0 22.56 26.94 8.76 o
1 8 0 27.22 51.35 14.66 o
2 8 0 50.48 75.36 15.45 o
1 9 0 120.17 137.47 41.23 o
-4 1 1 6.17 9.50 6.69 o
-3 1 1 17.28 20.64 4.02 o
-2 1 1 1578.27 1662.03 171.32 o
-1 1 1 4316.65 3690.19 541.19 o
1 1 1 2955.00 2445.10 211.11 o
2 1 1 141.24 129.33 17.41 o
3 1 1 20.82 25.50 6.19 o
4 1 1 2.55 5.05 5.94 o
-4 2 1 47.05 80.12 24.68 o
-3 2 1 104.66 147.84 19.49 o
-2 2 1 1213.70 1132.19 165.65 o
-1 2 1 10.59 56.43 16.69 o
0 2 1 53.79 41.43 5.07 o
1 2 1 163.08 114.32 11.63 o
2 2 1 2.93 7.80 3.22 o
3 2 1 281.96 306.33 44.98 o
4 2 1 7.26 12.61 7.34 o
-4 3 1 76.85 59.61 63.08 o
-3 3 1 50.89 61.21 13.86 o
-2 3 1 5.89 6.64 1.66 o
-1 3 1 11.45 14.68 2.85 o
0 3 1 1920.54 1693.82 121.50 o
2 3 1 101.54 135.62 28.67 o
3 3 1 176.71 179.76 25.76 o
4 3 1 22.08 16.17 16.69 o
-4 4 1 535.25 642.44 356.42 o
-3 4 1 482.86 558.55 79.86 o
-2 4 1 490.50 400.60 36.15 o
-1 4 1 534.05 464.61 38.96 o
0 4 1 352.36 319.22 25.49 o
1 4 1 222.57 257.72 24.95 o
2 4 1 9.66 8.85 2.02 o
3 4 1 11.63 16.86 7.26 o
4 4 1 2.59 1.27 3.69 o
-4 5 1 1.74 0.93 4.07 o
-3 5 1 62.91 77.86 18.00 o
-2 5 1 100.40 89.51 16.22 o
-1 5 1 29.89 25.86 4.29 o
0 5 1 81.25 91.52 10.02 o
1 5 1 106.95 166.61 19.71 o
2 5 1 76.59 59.01 8.61 o
3 5 1 101.54 129.66 20.91 o
4 5 1 15.34 6.83 6.12 o
-3 6 1 246.92 310.95 38.06 o
-2 6 1 852.09 935.39 80.43 o
-1 6 1 1047.75 826.57 153.77 o
0 6 1 700.59 620.76 40.61 o
1 6 1 472.80 453.15 61.61 o
2 6 1 52.57 45.87 8.72 o
3 6 1 11.43 12.55 6.45 o
-3 7 1 49.72 64.87 20.24 o
-2 7 1 101.15 99.88 17.62 o
-1 7 1 13.62 17.20 5.17 o
0 7 1 260.66 283.57 38.34 o
1 7 1 341.89 339.50 47.04 o
2 7 1 92.34 90.61 13.36 o
3 7 1 223.73 247.03 73.22 o
-2 8 1 502.98 575.34 79.97 o
-1 8 1 466.50 359.41 95.53 o
0 8 1 167.19 192.78 30.45 o
1 8 1 676.68 713.37 69.23 o
2 8 1 198.07 245.86 32.31 o
-1 9 1 235.50 275.71 81.71 o
0 9 1 494.34 409.03 134.07 o
1 9 1 258.74 257.55 43.14 o
-4 0 2 16.01 10.28 5.71 o
-3 0 2 46.85 84.81 17.83 o
-2 0 2 258.24 314.73 64.26 o
-1 0 2 4441.15 3912.03 443.70 o
1 0 2 3205.98 2375.80 483.92 o
2 0 2 6.00 6.08 2.17 o
3 0 2 0.94 2.28 2.24 o
-4 1 2 116.09 230.55 96.43 o
-3 1 2 1222.91 1649.53 241.26 o
-2 1 2 1939.37 2013.15 208.00 o
-1 1 2 22258.50 21238.61 1979.05 o
1 1 2 29314.25 23160.68 1892.43 o
2 1 2 7448.34 6234.92 790.59 o
3 1 2 3383.71 4743.50 986.10 o
4 1 2 765.07 1352.20 393.64 o
-4 2 2 50.67 82.96 25.51 o
-3 2 2 1050.79 1246.10 258.88 o
-2 2 2 36.01 52.92 7.65 o
-1 2 2 904.13 719.69 64.26 o
0 2 2 268.14 219.46 28.12 o
1 2 2 145.55 112.81 16.79 o
2 2 2 585.44 577.99 70.89 o
3 2 2 12.56 10.44 3.75 o
4 2 2 8.78 12.83 7.21 o
-4 3 2 204.75 165.75 204.75 o
-3 3 2 1281.50 1701.45 496.08 o
-2 3 2 1041.59 892.26 129.63 o
-1 3 2 8325.80 9206.56 721.57 o
0 3 2 6786.94 6581.19 310.45 o
1 3 2 6538.00 6355.69 428.99 o
2 3 2 1797.07 1623.99 118.28 o
3 3 2 1756.60 2077.85 259.13 o
4 3 2 581.32 228.90 313.25 o
-4 4 2 36.68 62.72 20.19 o
-3 4 2 480.45 578.71 169.15 o
-2 4 2 437.38 369.70 33.67 o
-1 4 2 1564.00 1326.89 135.90 o
0 4 2 1144.91 990.90 74.25 o
1 4 2 48.89 57.08 6.83 o
2 4 2 31.02 40.85 9.46 o
3 4 2 0.59 0.51 3.63 o
4 4 2 11.44 5.65 6.97 o
-4 5 2 134.41 98.81 84.91 o
-3 5 2 176.07 229.67 30.55 o
-2 5 2 600.68 470.79 89.74 o
-1 5 2 1585.24 1343.71 136.60 o
0 5 2 871.52 733.84 41.30 o
1 5 2 2215.32 2033.04 127.74 o
2 5 2 1288.53 1246.87 151.66 o
3 5 2 250.01 294.97 36.25 o
-3 6 2 540.63 702.96 205.30 o
-2 6 2 333.71 320.34 66.48 o
-1 6 2 1290.25 1122.52 208.11 o
0 6 2 672.23 646.48 42.74 o
1 6 2 156.27 140.46 15.90 o
2 6 2 148.23 120.55 28.26 o
3 6 2 0.73 0.07 3.34 o
-3 7 2 147.38 195.63 57.81 o
-2 7 2 443.40 436.32 89.90 o
-1 7 2 348.15 321.64 47.49 o
0 7 2 120.50 129.62 27.51 o
1 7 2 86.02 149.14 17.79 o
2 7 2 48.33 46.88 11.72 o
3 7 2 17.40 19.01 7.68 o
-2 8 2 436.58 456.88 135.08 o
-1 8 2 481.32 487.09 84.42 o
0 8 2 163.05 168.51 23.27 o
1 8 2 106.46 93.01 28.43 o
2 8 2 19.94 24.43 8.81 o
-1 9 2 35.13 33.15 10.06 o
0 9 2 76.19 38.73 20.21 o
1 9 2 27.85 54.51 14.08 o
-4 1 3 133.31 252.02 73.91 o
-3 1 3 28.80 31.56 5.46 o
-2 1 3 168.36 177.57 21.88 o
-1 1 3 1469.52 1721.17 302.82 o
0 1 3 3649.21 2859.15 164.91 o
2 1 3 2.13 3.84 2.14 o
3 1 3 15.28 19.90 5.11 o
4 1 3 0.35 -0.37 5.58 o
-4 2 3 7.31 11.00 6.74 o
-3 2 3 37.31 41.07 6.88 o
-2 2 3 16.07 15.49 2.85 o
-1 2 3 446.16 374.30 58.49 o
0 2 3 1408.19 1305.41 97.66 o
1 2 3 1710.00 1545.76 225.41 o
2 2 3 1.65 10.32 6.02 o
3 2 3 48.03 50.74 10.05 o
4 2 3 5.84 3.76 5.65 o
-4 3 3 193.61 126.62 150.61 o
-3 3 3 1425.81 1973.38 574.97 o
-2 3 3 2807.86 2773.15 220.82 o
-1 3 3 2929.09 2514.66 166.28 o
0 3 3 657.52 544.74 41.49 o
1 3 3 925.76 744.76 68.03 o
2 3 3 197.23 163.12 26.18 o
3 3 3 119.90 130.58 20.73 o
4 3 3 16.82 6.36 7.60 o
-4 4 3 1.73 1.72 3.85 o
-3 4 3 0.69 3.18 4.75 o
-2 4 3 43.10 33.30 5.22 o
-1 4 3 426.87 392.72 57.66 o
0 4 3 1.30 2.22 1.76 o
1 4 3 412.61 367.91 35.99 o
2 4 3 242.44 252.27 52.62 o
3 4 3 181.77 228.19 67.21 o
4 4 3 2.41 0.50 3.17 o
-4 5 3 170.47 112.64 95.92 o
-3 5 3 744.92 1010.23 295.24 o
-2 5 3 1839.67 1329.89 230.68 o
-1 5 3 2412.47 2177.40 155.00 o
0 5 3 2453.75 2339.07 336.13 o
1 5 3 1522.79 1388.66 147.84 o
2 5 3 175.13 138.28 26.04 o
3 5 3 127.13 157.83 29.46 o
-3 6 3 19.28 21.83 8.76 o
-2 6 3 16.36 12.65 4.42 o
-1 6 3 52.88 46.72 8.26 o
0 6 3 46.05 44.44 6.91 o
1 6 3 174.13 247.68 23.06 o
2 6 3 31.06 41.24 14.71 o
3 6 3 9.90 11.81 6.38 o
-3 7 3 463.34 578.09 169.81 o
-2 7 3 707.08 714.09 63.04 o
-1 7 3 747.67 830.93 98.33 o
0 7 3 1499.35 1520.84 141.11 o
1 7 3 730.34 791.57 164.12 o
2 7 3 388.81 332.83 72.67 o
3 7 3 151.14 168.68 25.52 o
-2 8 3 23.36 33.82 11.49 o
-1 8 3 161.46 93.39 34.40 o
0 8 3 93.76 100.24 15.17 o
1 8 3 50.16 88.40 28.27 o
2 8 3 131.45 146.15 43.24 o
-1 9 3 343.36 301.72 37.77 o
1 9 3 142.91 167.35 49.74 o
-4 0 4 108.82 189.02 55.44 o
-3 0 4 81.15 102.18 22.33 o
-2 0 4 414.04 429.30 87.06 o
-1 0 4 110.28 119.23 13.17 o
0 0 4 11516.45 15133.57 1891.51 o
1 0 4 5600.74 3373.44 690.15 o
2 0 4 6126.43 6596.86 1315.63 o
3 0 4 1988.11 2989.04 616.73 o
-4 1 4 469.45 700.15 199.37 o
-3 1 4 614.35 775.41 73.08 o
-2 1 4 958.99 906.13 62.12 o
-1 1 4 469.39 379.87 32.44 o
0 1 4 146.72 122.71 11.97 o
1 1 4 339.38 226.53 28.50 o
2 1 4 46.26 39.03 8.39 o
3 1 4 15.60 19.76 5.01 o
4 1 4 4.73 4.35 5.37 o
-4 2 4 7.70 11.91 6.86 o
-3 2 4 24.06 23.88 4.09 o
-2 2 4 2050.84 2212.60 178.46 o
-1 2 4 2629.75 2387.73 144.47 o
0 2 4 6145.52 5357.99 292.43 o
1 2 4 3580.08 2771.96 301.73 o
2 2 4 3598.21 3613.05 740.13 o
3 2 4 1517.85 1900.03 234.11 o
4 2 4 598.88 665.86 248.97 o
-4 3 4 560.87 832.58 344.18 o
-3 3 4 603.64 688.20 115.09 o
-2 3 4 1846.39 1693.31 135.24 o
-1 3 4 2291.71 1935.10 120.75 o
0 3 4 860.85 696.11 74.50 o
1 3 4 230.48 180.06 20.10 o
2 3 4 136.69 121.46 17.75 o
3 3 4 68.38 94.39 28.46 o
4 3 4 43.69 19.05 20.21 o
-4 4 4 87.69 115.08 76.75 o
-3 4 4 231.54 337.10 98.97 o
-2 4 4 678.31 610.38 90.18 o
-1 4 4 997.49 896.45 61.71 o
0 4 4 2580.90 2553.70 173.11 o
1 4 4 2793.61 2420.71 203.82 o
2 4 4 1256.24 1173.83 136.05 o
3 4 4 564.72 618.41 83.98 o
4 4 4 281.22 97.48 84.45 o
-4 5 4 252.42 193.49 163.99 o
-3 5 4 441.41 553.16 58.84 o
-2 5 4 1386.05 1059.04 183.05 o
-1 5 4 1365.29 1161.17 130.58 o
0 5 4 2048.99 2068.77 98.77 o
1 5 4 1711.76 1577.26 101.01 o
2 5 4 868.15 792.48 120.56 o
3 5 4 93.76 110.47 33.16 o
-3 6 4 503.80 719.85 210.88 o
-2 6 4 613.97 585.51 48.85 o
-1 6 4 949.98 894.52 64.02 o
0 6 4 707.92 617.12 41.41 o
1 6 4 748.28 776.23 88.41 o
2 6 4 428.97 397.34 79.89 o
3 6 4 214.74 256.44 43.23 o
-3 7 4 343.66 423.86 124.99 o
-2 7 4 999.78 918.67 189.64 o
-1 7 4 945.07 964.47 89.48 o
0 7 4 1420.43 1784.59 152.08 o
1 7 4 521.15 473.27 67.14 o
2 7 4 261.11 298.56 61.57 o
3 7 4 82.16 92.92 28.24 o
-2 8 4 163.38 183.47 36.08 o
-1 8 4 621.71 564.05 94.39 o
0 8 4 409.20 416.78 37.89 o
1 8 4 162.54 194.12 53.93 o
2 8 4 20.07 24.00 8.72 o
-1 9 4 270.66 226.75 68.32 o
0 9 4 412.45 347.40 105.29 o
1 9 4 179.25 148.41 44.02 o
-4 1 5 16.22 18.00 5.93 o
-3 1 5 114.99 117.70 16.52 o
-2 1 5 87.68 85.64 11.35 o
-1 1 5 0.40 4.75 1.80 o
0 1 5 527.73 542.69 53.69 o
1 1 5 206.62 163.01 19.68 o
2 1 5 115.33 109.06 22.66 o
3 1 5 33.39 36.32 8.24 o
4 1 5 18.44 19.72 8.07 o
-4 2 5 126.81 226.25 66.87 o
-3 2 5 435.98 497.50 47.83 o
-2 2 5 1424.71 1562.53 109.97 o
-1 2 5 1480.98 1484.95 122.68 o
0 2 5 3648.12 3850.65 273.12 o
1 2 5 993.23 1172.57 167.42 o
2 2 5 1198.21 1527.83 215.59 o
3 2 5 216.55 251.82 53.03 o
4 2 5 73.54 60.72 38.42 o
-4 3 5 13.43 10.97 13.04 o
-3 3 5 7.69 8.99 2.75 o
-2 3 5 3.96 5.19 1.99 o
-1 3 5 70.08 63.24 7.00 o
0 3 5 191.73 182.67 17.57 o
1 3 5 99.98 97.19 11.30 o
2 3 5 270.22 312.64 39.58 o
3 3 5 47.90 50.99 16.19 o
4 3 5 34.52 5.96 7.04 o
-4 4 5 206.17 230.55 137.83 o
-3 4 5 673.84 735.11 125.82 o
-2 4 5 2089.41 1978.83 292.19 o
-1 4 5 4323.54 3902.54 319.06 o
0 4 5 6059.59 6502.25 507.16 o
1 4 5 2685.85 2531.58 264.32 o
2 4 5 1464.28 1394.35 123.96 o
3 4 5 74.39 86.41 15.81 o
4 4 5 111.44 27.35 25.14 o
-4 5 5 40.22 17.42 18.72 o
-3 5 5 22.15 16.90 7.39 o
-2 5 5 1.11 1.97 2.59 o
-1 5 5 2.56 33.63 9.82 o
0 5 5 174.71 157.92 16.21 o
1 5 5 0.57 31.38 11.18 o
2 5 5 276.70 293.49 36.38 o
3 5 5 147.84 164.34 30.15 o
-3 6 5 489.22 639.67 66.69 o
-2 6 5 1012.90 1009.71 208.79 o
-1 6 5 2013.44 1988.20 218.14 o
0 6 5 1728.08 1730.18 126.31 o
1 6 5 1159.86 1227.04 84.71 o
2 6 5 1350.70 1375.32 313.09 o
3 6 5 283.92 371.26 109.23 o
-3 7 5 3.42 6.89 5.17 o
-2 7 5 18.88 10.66 5.15 o
-1 7 5 12.56 39.54 20.59 o
0 7 5 165.20 178.23 22.98 o
1 7 5 26.78 50.36 11.43 o
2 7 5 8.05 8.61 4.80 o
3 7 5 4.27 8.26 5.63 o
-2 8 5 244.39 288.87 36.23 o
-1 8 5 816.84 709.76 155.87 o
0 8 5 736.29 826.58 66.63 o
1 8 5 629.14 570.31 157.01 o
2 8 5 257.49 263.69 33.32 o
-1 9 5 7.74 6.68 5.38 o
0 9 5 7.91 4.24 2.95 o
1 9 5 64.99 63.23 15.83 o
-4 0 6 1169.58 2107.20 604.99 o
-3 0 6 2391.84 2846.63 658.03 o
-2 0 6 4797.84 5799.79 685.53 o
-1 0 6 1822.27 1886.20 211.71 o
0 0 6 1806.84 2110.07 180.27 o
1 0 6 2471.78 2326.42 486.94 o
2 0 6 198.97 188.81 38.69 o
3 0 6 168.23 204.16 42.34 o
-4 1 6 38.19 57.41 13.25 o
-3 1 6 9.00 9.30 2.37 o
-2 1 6 60.05 76.80 10.30 o
-1 1 6 54.04 79.85 8.91 o
0 1 6 314.42 261.68 19.24 o
1 1 6 410.25 345.42 32.37 o
2 1 6 424.27 357.38 39.06 o
3 1 6 948.65 1226.71 250.71 o
-4 2 6 763.88 1356.12 560.02 o
-3 2 6 1771.16 2325.81 217.24 o
-2 2 6 4111.37 4524.00 653.44 o
-1 2 6 5791.39 6118.09 950.22 o
0 2 6 3776.27 4114.56 208.53 o
1 2 6 1985.91 1866.29 269.41 o
2 2 6 265.11 252.36 34.87 o
3 2 6 173.48 192.58 40.28 o
4 2 6 8.34 3.76 5.02 o
-4 3 6 0.67 0.60 3.42 o
-3 3 6 4.33 4.34 2.30 o
-2 3 6 77.35 81.95 10.58 o
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0 3 6 947.66 852.73 94.61 o
1 3 6 1347.70 1312.05 190.23 o
2 3 6 1661.24 1603.35 359.06 o
3 3 6 458.07 514.88 73.51 o
-4 4 6 355.32 418.35 237.72 o
-3 4 6 933.47 1062.15 181.99 o
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2 4 6 395.99 439.68 44.44 o
3 4 6 664.18 772.59 104.36 o
-4 5 6 64.31 36.93 35.45 o
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1 5 6 322.02 361.93 38.33 o
2 5 6 445.93 472.49 138.35 o
3 5 6 421.95 486.76 53.07 o
-3 6 6 473.44 608.31 178.52 o
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3 6 6 261.79 303.82 37.02 o
-3 7 6 85.43 100.45 18.50 o
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-1 7 6 282.14 287.66 27.63 o
0 7 6 1267.23 1516.03 170.40 o
1 7 6 786.81 869.10 180.04 o
2 7 6 482.80 580.54 61.63 o
3 7 6 77.72 77.74 23.81 o
-2 8 6 176.24 197.01 58.88 o
-1 8 6 912.76 771.96 216.89 o
0 8 6 408.87 400.53 55.49 o
1 8 6 407.07 328.31 99.04 o
2 8 6 150.80 172.94 51.26 o
-1 9 6 208.87 187.02 54.48 o
1 9 6 85.93 77.84 15.65 o
-4 1 7 0.67 1.39 4.20 o
-3 1 7 67.78 74.25 9.46 o
-2 1 7 594.83 667.07 48.17 o
-1 1 7 779.79 805.41 50.09 o
0 1 7 26.17 27.69 4.43 o
2 1 7 85.08 74.15 15.59 o
3 1 7 53.46 71.92 15.34 o
-4 2 7 9.01 9.42 9.33 o
-3 2 7 79.96 74.73 11.05 o
-2 2 7 187.94 211.04 20.98 o
-1 2 7 44.82 135.37 33.16 o
0 2 7 932.93 1028.45 88.54 o
1 2 7 86.69 86.44 10.32 o
2 2 7 219.03 208.03 22.36 o
3 2 7 75.24 79.31 17.28 o
4 2 7 0.97 -0.93 6.23 o
-4 3 7 12.77 8.27 10.83 o
-3 3 7 156.67 157.30 26.08 o
-2 3 7 354.76 313.01 26.58 o
-1 3 7 2113.74 2130.95 104.53 o
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1 3 7 4531.82 5118.48 459.28 o
2 3 7 1337.64 1595.66 212.13 o
3 3 7 773.30 868.25 253.55 o
-4 4 7 20.58 11.35 12.47 o
-3 4 7 19.94 17.89 5.54 o
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1 1 25 1.24 0.73 2.83 o
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1 2 25 59.04 26.29 14.94 o
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