#------------------------------------------------------------------------------
#$Date: 2016-04-06 14:21:12 +0300 (Wed, 06 Apr 2016) $
#$Revision: 181861 $
#$URL: file:///home/coder/svn-repositories/cod/hkl/1/54/28/1542880.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_1542880
_cell_angle_alpha                90.000
_cell_angle_beta                 92.325
_cell_angle_gamma                90.000
_cell_length_a                   4.0896
_cell_length_b                   13.2139
_cell_length_c                   15.1946
_exptl_crystal_F_000             512.00
_reflns_d_resolution_high        0.8309
_cod_data_source_file            ff4004Isup2.hkl
_cod_data_source_block           I
#BEGIN Tags that were not found in dictionaries:
_shelx_title                     ' UMD641_a.res in P2(1)/c'
_shelx_refln_list_code           4
_shelx_f_calc_maximum            211.16
_shelx_f_squared_multiplier      1.000
#END Tags that were not found in dictionaries
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 0 669.72 793.98 39.62 o
2 0 0 8013.11 8726.66 591.86 o
3 0 0 3232.17 3342.53 119.28 o
4 0 0 120.04 166.39 62.49 o
1 1 0 11941.60 12714.19 350.45 o
2 1 0 4775.55 4971.59 150.99 o
3 1 0 1097.52 1172.69 36.40 o
4 1 0 1298.38 1317.60 94.98 o
0 2 0 17536.88 14999.91 585.99 o
1 2 0 182.71 174.93 5.72 o
2 2 0 3013.31 2887.04 89.05 o
3 2 0 1551.50 1550.26 50.16 o
4 2 0 30.24 48.65 17.45 o
1 3 0 2165.23 2225.93 62.57 o
2 3 0 991.58 957.17 25.71 o
3 3 0 70.56 71.49 13.13 o
4 3 0 151.80 156.29 17.02 o
0 4 0 2755.21 2744.53 84.38 o
1 4 0 38.17 34.59 4.03 o
2 4 0 85.15 96.27 9.84 o
3 4 0 71.54 63.99 12.10 o
4 4 0 0.61 59.71 18.07 o
1 5 0 2899.05 2703.99 70.62 o
2 5 0 333.36 314.35 15.07 o
3 5 0 172.88 237.45 18.43 o
4 5 0 169.47 116.48 16.21 o
0 6 0 6977.27 7189.88 282.46 o
1 6 0 1252.11 1289.00 40.51 o
2 6 0 5110.65 4757.48 95.59 o
3 6 0 1302.04 1245.89 35.55 o
4 6 0 29.02 27.91 10.70 o
1 7 0 12056.22 11974.45 306.48 o
2 7 0 1862.83 1798.59 43.45 o
3 7 0 471.49 446.21 22.03 o
4 7 0 681.57 619.19 41.41 o
0 8 0 6906.41 7032.09 239.63 o
1 8 0 755.64 801.45 22.34 o
2 8 0 3272.50 3375.77 84.40 o
3 8 0 757.90 797.24 35.11 o
4 8 0 10.94 9.42 9.31 o
1 9 0 2990.47 3017.99 53.63 o
2 9 0 610.22 602.85 18.41 o
3 9 0 117.18 97.92 13.75 o
4 9 0 360.60 295.81 21.04 o
0 10 0 2107.39 2106.16 54.47 o
1 10 0 150.89 154.82 9.49 o
2 10 0 145.45 126.80 9.24 o
3 10 0 154.44 70.95 15.56 o
1 11 0 218.59 215.93 11.31 o
2 11 0 6.12 5.20 9.04 o
3 11 0 6.03 7.49 7.65 o
0 12 0 301.94 368.89 17.57 o
1 12 0 4.18 23.87 7.34 o
2 12 0 65.23 72.23 7.83 o
3 12 0 3.83 4.93 9.90 o
1 13 0 887.21 978.97 24.59 o
2 13 0 68.84 78.05 7.87 o
0 14 0 1051.56 1138.22 34.46 o
1 14 0 68.05 65.77 7.11 o
2 14 0 222.07 225.57 13.05 o
1 15 0 374.12 365.39 13.81 o
-4 1 1 46.42 25.86 16.77 o
-3 1 1 731.26 709.43 27.35 o
-2 1 1 213.59 190.60 12.34 o
-1 1 1 276.77 273.56 6.92 o
0 1 1 1573.70 1583.85 50.17 o
1 1 1 358.98 430.26 13.78 o
2 1 1 1138.84 998.37 59.20 o
3 1 1 147.51 198.08 16.10 o
4 1 1 49.49 123.57 39.04 o
-4 2 1 1093.55 1133.07 43.75 o
-3 2 1 2.99 -3.95 16.82 o
-2 2 1 3651.86 3608.80 110.67 o
-1 2 1 5245.13 5468.29 123.46 o
0 2 1 5972.25 5912.33 163.36 o
1 2 1 35071.64 33220.85 1123.54 o
2 2 1 20.46 18.13 11.45 o
3 2 1 1519.04 1525.94 60.70 o
4 2 1 401.42 446.83 26.61 o
-4 3 1 59.26 98.76 16.41 o
-3 3 1 3941.05 3982.98 114.24 o
-2 3 1 3948.12 3927.69 101.93 o
-1 3 1 13823.59 14016.54 357.81 o
0 3 1 27601.72 25008.83 596.74 o
1 3 1 639.35 605.06 15.76 o
2 3 1 11914.58 11275.51 288.67 o
3 3 1 378.13 456.52 25.16 o
4 3 1 271.09 267.69 27.21 o
-4 4 1 1348.66 1397.22 45.69 o
-3 4 1 10.48 26.11 12.57 o
-2 4 1 7416.31 6952.86 166.97 o
-1 4 1 15852.36 15760.47 402.34 o
0 4 1 4637.82 4422.86 103.76 o
1 4 1 15762.40 15253.21 387.10 o
2 4 1 366.17 387.73 15.33 o
3 4 1 3097.27 2996.82 86.37 o
4 4 1 670.99 694.33 38.89 o
-4 5 1 45.04 61.31 11.57 o
-3 5 1 2481.27 2376.14 68.00 o
-2 5 1 735.12 743.47 21.29 o
-1 5 1 7986.72 8421.79 233.86 o
0 5 1 11644.94 12063.89 288.71 o
1 5 1 427.46 395.50 13.20 o
2 5 1 6894.29 6525.92 198.06 o
3 5 1 531.33 535.57 25.91 o
4 5 1 220.74 293.80 26.52 o
-4 6 1 232.62 191.83 15.67 o
-3 6 1 5.50 9.06 10.91 o
-2 6 1 1569.37 1436.00 33.16 o
-1 6 1 3097.74 3171.10 96.45 o
0 6 1 237.91 263.17 10.72 o
1 6 1 2370.10 2266.39 64.85 o
2 6 1 60.55 58.44 8.10 o
3 6 1 528.58 525.96 24.78 o
4 6 1 146.29 190.08 24.67 o
-4 7 1 31.05 36.30 9.88 o
-3 7 1 229.52 210.90 15.38 o
-2 7 1 16.99 15.66 7.37 o
-1 7 1 132.78 144.86 9.65 o
0 7 1 980.38 1018.78 27.62 o
1 7 1 57.29 58.02 8.21 o
2 7 1 326.77 308.59 14.23 o
3 7 1 52.08 54.32 13.56 o
4 7 1 22.89 36.77 18.30 o
-4 8 1 18.72 1.86 8.61 o
-3 8 1 6.30 1.60 10.91 o
-2 8 1 191.50 179.93 11.94 o
-1 8 1 148.49 160.83 10.13 o
0 8 1 84.78 95.05 7.72 o
1 8 1 21.62 31.79 7.34 o
2 8 1 76.86 63.67 10.01 o
3 8 1 165.97 163.71 14.46 o
4 8 1 14.82 28.38 9.73 o
-4 9 1 0.22 1.01 13.72 o
-3 9 1 526.33 543.60 26.83 o
-2 9 1 187.87 207.68 12.88 o
-1 9 1 1186.58 1214.33 25.35 o
0 9 1 2960.94 3131.95 57.91 o
1 9 1 459.41 478.01 15.50 o
2 9 1 807.60 805.35 21.92 o
3 9 1 146.65 141.53 13.83 o
-3 10 1 35.22 30.11 9.43 o
-2 10 1 1459.69 1480.83 33.91 o
-1 10 1 1333.90 1412.52 34.31 o
0 10 1 193.67 210.06 9.72 o
1 10 1 4220.94 4269.55 74.14 o
2 10 1 24.65 29.23 9.07 o
3 10 1 539.89 540.62 26.48 o
-3 11 1 895.47 914.52 32.01 o
-2 11 1 255.62 283.95 14.19 o
-1 11 1 966.60 1005.91 24.88 o
0 11 1 5160.90 5484.98 101.22 o
1 11 1 909.74 926.08 20.05 o
2 11 1 958.53 956.29 23.03 o
3 11 1 132.14 115.45 10.86 o
-3 12 1 3.15 -1.33 8.90 o
-2 12 1 594.33 613.11 23.57 o
-1 12 1 140.57 143.58 10.03 o
0 12 1 46.00 66.97 6.60 o
1 12 1 2108.46 2108.65 42.21 o
2 12 1 106.41 88.32 12.80 o
3 12 1 233.67 235.69 15.29 o
-2 13 1 102.92 84.26 8.80 o
-1 13 1 329.49 331.87 12.30 o
0 13 1 927.38 923.51 21.23 o
1 13 1 89.54 100.87 10.87 o
2 13 1 299.13 300.61 12.91 o
-2 14 1 94.74 60.06 7.27 o
-1 14 1 164.68 129.98 10.14 o
0 14 1 82.67 78.56 6.26 o
1 14 1 145.74 129.93 9.87 o
2 14 1 1.70 50.17 26.30 o
-1 15 1 3.15 11.38 5.01 o
0 15 1 9.17 15.06 4.20 o
1 15 1 6.00 5.57 5.08 o
-4 0 2 621.47 686.29 41.90 o
-3 0 2 7223.38 7848.30 269.41 o
-2 0 2 17.22 27.62 7.45 o
-1 0 2 31176.17 32952.88 1575.41 o
1 0 2 40020.41 35149.02 2377.06 o
2 0 2 9058.16 9428.16 638.75 o
3 0 2 6.26 34.69 22.13 o
4 0 2 919.25 1066.75 87.79 o
-4 1 2 723.96 724.52 30.36 o
-3 1 2 636.02 682.42 30.87 o
-2 1 2 11931.90 12113.45 334.63 o
-1 1 2 1378.64 1638.24 35.50 o
0 1 2 1791.87 2067.33 46.89 o
1 1 2 44586.46 40453.73 2736.28 o
2 1 2 1815.98 1762.49 70.82 o
3 1 2 3652.24 3728.94 107.96 o
4 1 2 108.78 151.59 21.68 o
-4 2 2 261.89 236.67 24.83 o
-3 2 2 2236.09 2261.51 74.50 o
-2 2 2 437.40 446.00 16.66 o
-1 2 2 8046.23 8361.84 208.88 o
0 2 2 4966.72 5354.57 117.95 o
1 2 2 3095.08 3106.58 147.45 o
2 2 2 2235.56 2059.21 64.69 o
3 2 2 77.20 102.69 17.79 o
4 2 2 424.10 396.17 31.02 o
-4 3 2 30.49 54.60 12.91 o
-3 3 2 36.21 49.92 11.66 o
-2 3 2 469.67 453.79 14.61 o
-1 3 2 276.27 280.44 7.75 o
0 3 2 4559.92 4622.66 104.43 o
1 3 2 725.84 802.55 24.80 o
2 3 2 146.27 148.86 12.19 o
3 3 2 576.16 594.16 28.04 o
4 3 2 8.58 4.60 14.06 o
-4 4 2 27.67 49.37 10.63 o
-3 4 2 38.58 49.09 11.00 o
-2 4 2 75.21 61.08 6.99 o
-1 4 2 678.16 835.62 19.56 o
0 4 2 128.22 139.04 5.09 o
1 4 2 358.97 352.13 11.66 o
2 4 2 312.50 291.35 13.85 o
3 4 2 2.62 0.86 13.61 o
4 4 2 10.40 0.17 14.35 o
-4 5 2 206.35 232.28 16.35 o
-3 5 2 20.62 37.04 10.72 o
-2 5 2 2034.60 1919.02 44.19 o
-1 5 2 1279.67 1353.17 32.51 o
0 5 2 3240.65 3184.59 72.78 o
1 5 2 2316.86 2278.90 60.05 o
2 5 2 47.93 42.01 9.71 o
3 5 2 645.09 656.13 27.04 o
4 5 2 25.42 37.86 14.36 o
-4 6 2 280.40 262.53 15.39 o
-3 6 2 1804.46 1750.71 47.53 o
-2 6 2 224.39 232.52 13.91 o
-1 6 2 8839.83 8712.84 197.51 o
0 6 2 5702.59 6090.53 146.62 o
1 6 2 1969.30 1835.25 49.38 o
2 6 2 3611.92 3476.23 108.64 o
3 6 2 7.02 14.81 13.75 o
4 6 2 381.62 414.91 90.83 o
-4 7 2 517.83 439.71 24.61 o
-3 7 2 316.57 337.96 20.38 o
-2 7 2 4186.96 4016.75 91.91 o
-1 7 2 2204.80 2228.52 61.21 o
0 7 2 13332.96 14235.94 304.24 o
1 7 2 5395.77 5181.46 143.88 o
2 7 2 559.30 506.54 26.97 o
3 7 2 2204.06 2216.12 62.69 o
4 7 2 60.64 88.66 15.00 o
-4 8 2 220.15 168.46 28.73 o
-3 8 2 1574.63 1517.70 71.79 o
-2 8 2 0.17 12.65 7.58 o
-1 8 2 6961.52 7176.64 155.57 o
0 8 2 2957.64 3103.88 58.61 o
1 8 2 1157.33 1151.54 29.18 o
2 8 2 3794.05 3687.73 79.41 o
3 8 2 8.29 20.58 12.77 o
4 8 2 222.00 291.14 24.77 o
-4 9 2 225.51 219.29 21.94 o
-3 9 2 421.92 443.43 25.25 o
-2 9 2 1467.39 1424.45 34.87 o
-1 9 2 185.36 210.76 10.00 o
0 9 2 1746.64 1855.76 36.48 o
1 9 2 2726.86 2735.59 54.20 o
2 9 2 239.13 217.06 12.28 o
3 9 2 645.70 658.89 31.74 o
-3 10 2 250.29 209.39 17.39 o
-2 10 2 4.06 13.86 7.61 o
-1 10 2 443.60 475.54 14.56 o
0 10 2 167.46 190.01 10.75 o
1 10 2 284.87 331.64 12.16 o
2 10 2 994.09 934.44 26.81 o
3 10 2 0.74 4.13 9.78 o
-3 11 2 0.59 -2.79 11.50 o
-2 11 2 129.09 135.97 11.14 o
-1 11 2 15.83 27.45 7.41 o
0 11 2 176.18 148.12 10.14 o
1 11 2 37.88 44.56 6.65 o
2 11 2 21.51 23.99 8.57 o
3 11 2 0.54 -7.23 8.43 o
-3 12 2 68.81 94.01 10.62 o
-2 12 2 28.92 36.22 7.40 o
-1 12 2 212.65 258.97 11.64 o
0 12 2 18.52 22.01 6.35 o
1 12 2 5.58 37.29 7.51 o
2 12 2 132.39 162.31 13.95 o
3 12 2 0.00 5.54 6.97 o
-2 13 2 341.90 329.65 14.56 o
-1 13 2 120.42 113.46 8.94 o
0 13 2 518.21 582.03 19.51 o
1 13 2 689.68 770.33 21.48 o
2 13 2 179.08 201.84 11.70 o
-2 14 2 0.01 -4.44 5.74 o
-1 14 2 448.58 510.28 18.57 o
0 14 2 181.16 203.84 9.05 o
1 14 2 147.37 161.69 9.75 o
2 14 2 473.63 450.49 17.52 o
-1 15 2 72.75 63.17 9.33 o
0 15 2 310.59 311.80 11.37 o
1 15 2 318.89 296.57 13.76 o
-4 1 3 185.30 225.98 18.24 o
-3 1 3 333.11 368.29 22.89 o
-2 1 3 1000.94 976.35 29.61 o
-1 1 3 2112.86 2224.02 44.53 o
0 1 3 115.44 150.85 3.97 o
1 1 3 256.39 394.61 16.73 o
2 1 3 4729.63 4475.78 219.89 o
3 1 3 204.28 219.89 18.85 o
4 1 3 137.17 98.08 25.87 o
-4 2 3 263.10 322.09 26.07 o
-3 2 3 2445.52 2554.74 82.94 o
-2 2 3 4733.33 4811.54 124.48 o
-1 2 3 68.91 116.00 4.77 o
0 2 3 14444.93 14290.24 305.48 o
1 2 3 508.16 533.03 24.69 o
2 2 3 4683.30 4240.78 168.07 o
3 2 3 1629.80 1630.08 57.59 o
4 2 3 21.72 10.61 18.69 o
-4 3 3 1032.61 1132.61 38.23 o
-3 3 3 2857.97 2648.36 85.43 o
-2 3 3 3446.52 3427.19 89.08 o
-1 3 3 24138.57 23522.31 529.54 o
0 3 3 654.41 730.71 16.05 o
1 3 3 12665.07 12287.52 338.67 o
2 3 3 7338.60 7171.19 219.02 o
3 3 3 881.25 799.80 36.44 o
4 3 3 696.23 733.40 42.51 o
-4 4 3 289.67 291.18 18.87 o
-3 4 3 2477.76 2456.86 77.18 o
-2 4 3 6668.06 6195.81 159.58 o
-1 4 3 600.37 563.91 14.94 o
0 4 3 31034.62 30533.49 687.39 o
1 4 3 4891.91 5211.78 144.78 o
2 4 3 3932.25 3643.88 104.20 o
3 4 3 2550.58 2649.43 91.61 o
4 4 3 28.26 17.94 17.59 o
-4 5 3 827.20 918.93 44.74 o
-3 5 3 1135.30 1139.05 36.05 o
-2 5 3 1799.11 1742.39 43.27 o
-1 5 3 4447.75 4278.54 81.18 o
0 5 3 1445.47 1675.92 41.51 o
1 5 3 9899.44 10059.73 240.76 o
2 5 3 1730.21 1674.16 51.63 o
3 5 3 299.75 293.02 20.73 o
4 5 3 540.17 575.21 35.28 o
-4 6 3 85.86 72.64 12.19 o
-3 6 3 495.03 501.69 25.39 o
-2 6 3 2003.70 1971.72 43.28 o
-1 6 3 328.45 314.15 10.57 o
0 6 3 5488.57 5399.12 116.79 o
1 6 3 1826.24 1867.26 66.81 o
2 6 3 601.69 547.57 20.67 o
3 6 3 632.03 592.08 25.73 o
4 6 3 0.30 29.34 15.38 o
-4 7 3 30.49 37.01 10.40 o
-3 7 3 4.60 14.42 9.29 o
-2 7 3 287.39 314.92 12.60 o
-1 7 3 119.76 109.59 8.28 o
0 7 3 20.14 44.43 5.73 o
1 7 3 368.87 371.59 16.76 o
2 7 3 186.03 182.83 13.07 o
3 7 3 78.95 90.94 15.62 o
4 7 3 11.23 22.25 29.13 o
-4 8 3 1.56 25.16 9.44 o
-3 8 3 1.21 -0.80 9.35 o
-2 8 3 9.84 -1.19 8.95 o
-1 8 3 4.48 17.18 6.48 o
0 8 3 330.55 319.24 13.96 o
1 8 3 517.54 531.57 16.87 o
2 8 3 35.65 32.96 9.28 o
3 8 3 19.15 70.23 13.96 o
4 8 3 1.43 5.21 10.05 o
-3 9 3 286.24 319.94 16.70 o
-2 9 3 310.14 311.88 13.62 o
-1 9 3 1132.37 1172.52 26.72 o
0 9 3 65.92 62.26 7.10 o
1 9 3 1342.67 1369.27 28.19 o
2 9 3 259.65 262.51 19.97 o
3 9 3 16.40 55.16 14.75 o
-3 10 3 220.98 208.09 18.51 o
-2 10 3 2460.86 2552.03 57.64 o
-1 10 3 88.47 93.58 7.44 o
0 10 3 3469.57 3674.40 66.83 o
1 10 3 1658.95 1684.72 32.62 o
2 10 3 1640.19 1666.23 39.65 o
3 10 3 330.01 368.91 28.89 o
-3 11 3 377.94 362.30 19.37 o
-2 11 3 757.97 794.06 22.29 o
-1 11 3 2323.41 2442.29 50.49 o
0 11 3 4.07 -4.06 6.29 o
1 11 3 1311.57 1407.54 28.90 o
2 11 3 687.86 724.90 21.31 o
3 11 3 85.01 100.58 12.15 o
-3 12 3 253.66 247.51 14.07 o
-2 12 3 738.91 738.05 23.39 o
-1 12 3 15.17 14.60 7.57 o
0 12 3 615.68 669.97 18.30 o
1 12 3 951.15 977.75 25.24 o
2 12 3 741.01 771.48 24.38 o
3 12 3 314.56 272.09 19.27 o
-2 13 3 201.17 172.97 9.58 o
-1 13 3 642.71 650.29 18.66 o
0 13 3 2.12 5.03 5.84 o
1 13 3 410.77 410.75 13.65 o
2 13 3 160.38 145.44 11.91 o
-2 14 3 39.29 33.11 5.42 o
-1 14 3 20.61 25.16 5.73 o
0 14 3 293.19 242.47 10.77 o
1 14 3 28.95 13.96 8.05 o
2 14 3 88.16 73.74 12.85 o
-1 15 3 0.85 -4.34 4.34 o
0 15 3 0.11 11.79 4.13 o
1 15 3 1.78 -0.11 5.22 o
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-2 0 4 15898.87 16480.53 645.32 o
-1 0 4 18075.37 18507.58 615.07 o
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-3 1 4 3238.23 3258.84 94.66 o
-2 1 4 6004.06 6351.14 193.80 o
-1 1 4 13206.94 14025.01 273.23 o
0 1 4 22920.34 23036.04 558.07 o
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2 1 4 12093.20 11733.40 460.03 o
3 1 4 857.70 930.33 36.22 o
4 1 4 230.24 301.15 25.27 o
-4 2 4 955.29 986.37 34.78 o
-3 2 4 28.36 32.89 9.94 o
-2 2 4 2989.02 2950.31 83.25 o
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0 2 4 266.37 309.49 7.58 o
1 2 4 5316.17 5241.53 214.60 o
2 2 4 1703.63 1735.07 125.42 o
3 2 4 817.11 826.45 34.13 o
4 2 4 377.13 396.87 36.32 o
-4 3 4 9.06 10.70 12.72 o
-3 3 4 361.24 387.29 28.09 o
-2 3 4 535.59 522.47 18.77 o
-1 3 4 200.08 211.85 7.66 o
0 3 4 1404.13 1530.81 30.91 o
1 3 4 20.75 18.35 3.41 o
2 3 4 1494.95 1505.60 81.03 o
3 3 4 15.34 28.53 17.26 o
4 3 4 4.68 12.32 16.03 o
-4 4 4 6.99 3.19 10.76 o
-3 4 4 2.33 15.55 9.45 o
-2 4 4 32.22 22.37 5.95 o
-1 4 4 12.05 14.43 3.75 o
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1 4 4 27.17 44.17 4.66 o
2 4 4 10.03 36.07 8.97 o
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4 4 4 0.78 15.65 15.37 o
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-3 5 4 920.68 853.69 27.70 o
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-1 5 4 2383.69 2480.08 52.15 o
0 5 4 3124.18 3079.94 66.95 o
1 5 4 33.30 44.50 5.86 o
2 5 4 1308.37 1227.73 48.90 o
3 5 4 340.12 368.07 24.69 o
4 5 4 56.19 64.61 16.13 o
-4 6 4 664.95 591.15 29.25 o
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