#------------------------------------------------------------------------------
#$Date: 2016-04-06 15:35:39 +0300 (Wed, 06 Apr 2016) $
#$Revision: 181862 $
#$URL: file:///home/coder/svn-repositories/cod/hkl/1/52/93/1529383.hkl $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1529383
_cell_angle_alpha                90.000
_cell_angle_beta                 94.896
_cell_angle_gamma                90.000
_cell_length_a                   4.4690
_cell_length_b                   15.5660
_cell_length_c                   9.4131
_exptl_crystal_F_000             336.00
_reflns_d_resolution_high        0.8194
_cod_data_source_file            C2H6N6O3.fcf
_cod_data_source_block           x
#BEGIN Tags that were not found in dictionaries:
_shelx_title                     ' x in P2(1)/n'
_shelx_refln_list_code           4
_shelx_f_calc_maximum            112.77
_shelx_f_squared_multiplier      1.000
#END Tags that were not found in dictionaries
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -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 28.98 29.45 0.88 o
4 0 0 44.38 44.70 1.63 o
1 1 0 1032.29 1200.25 10.98 o
2 1 0 435.47 457.11 3.27 o
3 1 0 207.59 230.30 3.10 o
4 1 0 4.18 2.58 0.26 o
0 2 0 63.63 70.74 0.66 o
1 2 0 4577.00 4024.65 25.39 o
2 2 0 20.59 15.60 0.67 o
3 2 0 59.03 61.83 1.68 o
4 2 0 0.15 1.57 0.77 o
1 3 0 1146.83 1048.44 11.60 o
2 3 0 1122.29 1180.16 5.69 o
3 3 0 54.16 47.01 1.53 o
4 3 0 59.09 58.14 1.94 o
0 4 0 12716.06 10312.99 49.30 o
1 4 0 151.48 173.38 1.67 o
2 4 0 7.32 4.36 0.18 o
3 4 0 11.77 15.18 0.64 o
4 4 0 19.39 23.52 1.06 o
1 5 0 59.62 71.17 1.20 o
2 5 0 0.44 0.41 0.41 o
3 5 0 19.78 21.23 0.80 o
4 5 0 33.83 30.66 1.24 o
0 6 0 7172.56 6446.29 41.25 o
1 6 0 370.35 388.46 2.95 o
2 6 0 20.00 20.18 0.88 o
3 6 0 4.56 5.77 0.26 o
4 6 0 0.59 1.57 0.72 o
1 7 0 83.38 71.12 1.38 o
2 7 0 154.66 153.07 2.41 o
3 7 0 54.25 56.75 1.81 o
0 8 0 288.34 285.31 2.77 o
1 8 0 955.72 937.36 5.56 o
2 8 0 11.88 12.97 0.54 o
3 8 0 45.31 44.03 1.63 o
1 9 0 136.65 160.79 2.40 o
2 9 0 62.94 57.88 1.68 o
3 9 0 0.03 0.00 0.64 o
0 10 0 1364.51 1252.02 7.23 o
1 10 0 1.21 2.94 0.18 o
2 10 0 10.10 12.40 0.44 o
3 10 0 0.42 0.00 0.67 o
4 10 0 13.04 15.99 0.54 o
1 11 0 99.48 118.61 2.39 o
2 11 0 1.18 1.52 0.18 o
3 11 0 0.81 0.00 0.64 o
4 11 0 0.46 0.18 0.49 o
0 12 0 42.22 64.68 1.84 o
1 12 0 11.20 11.42 0.41 o
2 12 0 38.31 28.94 1.14 o
3 12 0 33.21 36.37 1.50 o
4 12 0 1.28 0.98 0.49 o
1 13 0 10.80 5.39 0.23 o
2 13 0 12.90 10.75 0.44 o
3 13 0 15.81 14.31 0.62 o
0 14 0 86.18 81.75 2.23 o
1 14 0 0.19 0.80 0.54 o
2 14 0 1.69 1.31 0.18 o
3 14 0 20.04 28.59 1.06 o
1 15 0 2.29 1.00 0.57 o
2 15 0 0.59 0.00 0.54 o
3 15 0 0.02 0.00 0.46 o
0 16 0 74.74 60.08 1.87 o
1 16 0 56.77 51.81 1.68 o
2 16 0 51.80 44.19 1.42 o
1 17 0 4.19 1.88 0.18 o
2 17 0 0.01 0.41 0.41 o
0 18 0 0.68 0.18 0.44 o
1 18 0 1.31 0.85 0.39 o
-3 0 1 367.87 398.84 4.06 o
-1 0 1 1256.73 1250.22 11.46 o
1 0 1 4915.48 5927.19 30.99 o
3 0 1 189.43 193.80 2.89 o
-4 1 1 261.64 250.54 3.82 o
-3 1 1 0.79 1.62 0.64 o
-2 1 1 81.03 99.00 1.54 o
-1 1 1 259.73 248.90 1.67 o
0 1 1 285.79 224.39 11.50 o
1 1 1 6842.81 8988.82 41.00 o
2 1 1 375.34 408.84 3.16 o
3 1 1 12.91 13.56 0.59 o
4 1 1 18.90 17.72 0.75 o
-4 2 1 7.40 5.64 0.31 o
-3 2 1 14.01 14.23 0.59 o
-2 2 1 135.18 160.85 1.97 o
-1 2 1 440.25 434.23 2.34 o
0 2 1 79.50 66.63 2.12 o
1 2 1 806.54 772.97 9.55 o
2 2 1 673.41 744.18 4.42 o
3 2 1 15.40 17.10 0.62 o
4 2 1 21.47 20.56 0.64 o
-4 3 1 40.88 36.31 1.50 o
-3 3 1 118.31 135.67 2.45 o
-2 3 1 5.49 4.79 0.21 o
-1 3 1 263.87 192.61 1.68 o
0 3 1 456.23 429.22 19.25 o
1 3 1 46.84 40.63 0.83 o
2 3 1 38.04 38.14 1.06 o
3 3 1 6.73 7.65 0.33 o
4 3 1 0.24 0.15 0.64 o
-4 4 1 20.86 22.06 0.83 o
-3 4 1 21.57 23.27 0.93 o
-2 4 1 360.46 361.03 3.17 o
-1 4 1 327.44 334.78 2.37 o
0 4 1 3345.28 3129.62 208.31 o
1 4 1 2880.58 3087.81 24.17 o
2 4 1 35.88 36.88 1.09 o
3 4 1 62.73 65.70 1.84 o
4 4 1 6.07 6.96 0.33 o
-4 5 1 193.98 184.62 3.33 o
-3 5 1 40.54 45.65 1.58 o
-2 5 1 88.85 99.03 1.74 o
-1 5 1 94.18 86.76 1.31 o
0 5 1 881.01 798.61 3.50 o
1 5 1 77.68 80.53 1.30 o
2 5 1 43.38 37.68 1.14 o
3 5 1 3.91 6.05 0.26 o
4 5 1 28.11 24.37 1.01 o
-4 6 1 63.44 71.79 2.12 o
-3 6 1 82.68 89.46 2.18 o
-2 6 1 664.47 699.27 4.94 o
-1 6 1 267.33 270.29 2.48 o
0 6 1 23.29 15.27 0.53 o
1 6 1 618.87 620.72 3.87 o
2 6 1 93.45 99.35 1.87 o
3 6 1 28.28 38.98 1.47 o
4 6 1 2.79 2.52 0.23 o
-3 7 1 52.62 57.03 1.84 o
-2 7 1 234.99 229.34 2.93 o
-1 7 1 330.91 284.48 2.76 o
0 7 1 228.67 246.67 6.33 o
1 7 1 90.61 90.72 1.59 o
2 7 1 462.98 506.03 4.48 o
3 7 1 0.80 1.21 0.62 o
-3 8 1 56.32 60.39 1.92 o
-2 8 1 30.09 24.48 1.03 o
-1 8 1 26.35 24.87 0.96 o
0 8 1 77.98 75.54 1.05 o
1 8 1 222.33 212.29 2.61 o
2 8 1 16.49 21.87 0.90 o
3 8 1 30.95 38.73 1.58 o
-3 9 1 112.78 107.36 2.55 o
-2 9 1 70.86 68.14 1.81 o
-1 9 1 6.68 7.11 0.33 o
0 9 1 0.64 3.01 0.37 o
1 9 1 47.89 55.62 1.48 o
2 9 1 5.07 6.75 0.23 o
3 9 1 0.05 0.00 0.62 o
-4 10 1 16.50 12.87 0.46 o
-3 10 1 27.30 29.76 1.14 o
-2 10 1 15.83 23.67 0.90 o
-1 10 1 24.18 26.17 1.03 o
0 10 1 584.53 543.88 12.31 o
1 10 1 87.26 89.46 1.97 o
2 10 1 11.60 10.41 0.41 o
3 10 1 1.83 1.83 0.70 o
-4 11 1 8.70 8.92 0.39 o
-3 11 1 16.35 17.17 0.70 o
-2 11 1 114.85 126.68 2.68 o
-1 11 1 1.33 0.00 0.52 o
0 11 1 112.49 94.58 1.69 o
1 11 1 23.23 20.72 0.85 o
2 11 1 18.85 22.47 0.88 o
3 11 1 2.06 2.50 0.23 o
4 11 1 28.11 27.66 1.06 o
-4 12 1 0.99 0.62 0.46 o
-3 12 1 3.20 4.40 0.23 o
-2 12 1 152.50 160.56 3.08 o
-1 12 1 1.80 1.60 0.57 o
0 12 1 31.67 33.11 0.92 o
1 12 1 24.57 30.43 1.16 o
2 12 1 14.63 12.25 0.49 o
3 12 1 14.63 20.19 0.80 o
4 12 1 0.51 0.08 0.46 o
-3 13 1 54.02 51.43 1.68 o
-2 13 1 12.62 12.43 0.52 o
-1 13 1 105.22 109.63 2.52 o
0 13 1 28.04 35.31 0.94 o
1 13 1 162.61 142.82 2.90 o
2 13 1 10.34 7.58 0.28 o
3 13 1 35.82 38.14 1.42 o
-3 14 1 12.08 10.11 0.36 o
-2 14 1 1.04 3.71 0.23 o
-1 14 1 0.51 0.00 0.62 o
0 14 1 4.63 1.14 0.44 o
1 14 1 16.62 14.54 0.62 o
2 14 1 16.15 16.43 0.70 o
3 14 1 0.10 0.10 0.46 o
-3 15 1 2.78 3.84 0.18 o
-2 15 1 87.68 94.09 2.21 o
-1 15 1 28.32 35.03 1.37 o
0 15 1 79.11 64.34 1.41 o
1 15 1 105.78 120.73 2.68 o
2 15 1 61.89 62.92 1.84 o
3 15 1 6.71 5.80 0.26 o
-2 16 1 33.73 36.82 1.32 o
-1 16 1 15.81 17.38 0.72 o
0 16 1 2.22 1.82 0.14 o
1 16 1 3.02 4.51 0.23 o
2 16 1 1.15 0.88 0.49 o
-2 17 1 20.17 20.47 0.83 o
-1 17 1 56.32 56.67 1.63 o
0 17 1 13.28 17.40 0.59 o
1 17 1 0.40 0.15 0.44 o
2 17 1 0.90 0.31 0.36 o
-1 18 1 0.10 0.41 0.41 o
0 18 1 8.13 10.47 0.28 o
1 18 1 0.22 0.33 0.41 o
-4 0 2 68.20 63.74 2.02 o
-2 0 2 460.58 507.70 3.55 o
0 0 2 362.42 353.46 7.63 o
2 0 2 1280.50 1342.90 6.34 o
4 0 2 58.72 62.10 1.97 o
-4 1 2 0.03 0.00 0.77 o
-3 1 2 9.83 8.17 0.34 o
-2 1 2 1023.70 1150.43 5.52 o
-1 1 2 446.55 409.53 2.41 o
0 1 2 1049.07 945.76 74.21 o
1 1 2 24.44 22.66 0.67 o
2 1 2 414.06 444.02 3.52 o
3 1 2 44.05 43.16 1.47 o
4 1 2 41.23 44.95 1.71 o
-4 2 2 7.19 7.86 0.31 o
-3 2 2 363.40 432.58 4.32 o
-2 2 2 142.34 150.27 1.97 o
-1 2 2 1.02 0.95 0.10 o
0 2 2 0.02 0.00 0.24 o
1 2 2 8649.80 10615.38 52.33 o
2 2 2 170.01 170.14 2.23 o
3 2 2 14.70 13.54 0.54 o
4 2 2 6.76 7.19 0.28 o
-4 3 2 3.98 3.35 0.26 o
-3 3 2 7.97 7.24 0.31 o
-2 3 2 31.48 26.32 0.93 o
-1 3 2 520.64 450.24 2.74 o
0 3 2 697.26 685.24 48.42 o
1 3 2 1044.58 977.06 12.70 o
2 3 2 1761.20 1998.59 23.96 o
3 3 2 11.14 11.06 0.41 o
4 3 2 68.47 75.25 2.15 o
-4 4 2 42.62 38.41 1.42 o
-3 4 2 6.50 5.33 0.23 o
-2 4 2 10.23 8.51 0.28 o
-1 4 2 60.29 75.33 1.20 o
0 4 2 128.39 112.29 5.15 o
1 4 2 122.28 146.02 1.73 o
2 4 2 1.79 1.65 0.18 o
3 4 2 4.63 6.23 0.26 o
4 4 2 5.34 4.69 0.26 o
-2 5 2 123.64 125.71 2.01 o
-1 5 2 666.58 654.86 3.83 o
0 5 2 296.17 228.80 7.18 o
2 5 2 33.29 29.23 1.11 o
3 5 2 50.25 46.21 1.66 o
4 5 2 0.01 0.15 0.64 o
-3 6 2 48.47 51.37 1.68 o
-2 6 2 134.78 136.05 2.19 o
-1 6 2 188.44 172.58 2.06 o
0 6 2 45.18 47.45 1.09 o
1 6 2 546.64 576.75 3.96 o
2 6 2 45.30 43.44 1.35 o
3 6 2 120.23 124.02 2.68 o
-3 7 2 276.07 271.71 3.88 o
-2 7 2 31.08 34.67 1.24 o
-1 7 2 70.65 77.88 1.51 o
0 7 2 560.33 587.35 16.34 o
1 7 2 44.53 40.92 1.16 o
2 7 2 178.67 189.76 2.86 o
3 7 2 16.20 23.11 0.93 o
-4 8 2 0.14 0.15 0.67 o
-3 8 2 53.62 49.16 1.81 o
-2 8 2 32.50 42.26 1.42 o
-1 8 2 56.10 54.15 1.37 o
0 8 2 23.17 23.92 0.67 o
1 8 2 379.94 398.54 3.78 o
2 8 2 9.45 10.13 0.41 o
3 8 2 26.93 27.95 1.16 o
-4 9 2 50.05 46.58 1.60 o
-3 9 2 18.33 15.22 0.64 o
-2 9 2 30.47 25.18 1.03 o
-1 9 2 9.49 10.98 0.41 o
0 9 2 3.74 5.74 0.15 o
1 9 2 340.34 327.98 3.68 o
2 9 2 2.07 5.25 0.23 o
3 9 2 46.11 56.50 1.91 o
-4 10 2 9.92 11.78 0.41 o
-3 10 2 78.06 79.51 2.23 o
-2 10 2 104.59 105.70 2.37 o
-1 10 2 126.89 108.58 2.19 o
0 10 2 0.10 0.17 0.32 o
1 10 2 129.81 163.47 2.76 o
2 10 2 0.91 0.41 0.57 o
3 10 2 0.04 0.64 0.62 o
-4 11 2 8.91 9.38 0.39 o
-3 11 2 29.50 30.98 1.29 o
-2 11 2 0.95 1.75 0.62 o
-1 11 2 311.98 338.65 4.14 o
0 11 2 30.06 35.24 1.41 o
1 11 2 50.64 51.77 1.68 o
2 11 2 29.05 25.30 1.01 o
3 11 2 41.57 43.37 1.65 o
4 11 2 0.74 0.52 0.49 o
-4 12 2 0.38 1.80 0.15 o
-3 12 2 0.04 0.00 0.51 o
-2 12 2 40.56 49.85 1.78 o
-1 12 2 19.15 19.99 0.80 o
0 12 2 18.55 16.35 0.42 o
1 12 2 0.22 0.98 0.51 o
2 12 2 10.65 10.49 0.44 o
3 12 2 6.02 6.16 0.26 o
4 12 2 0.05 0.03 0.41 o
-3 13 2 2.61 1.39 0.57 o
-2 13 2 141.82 155.72 3.03 o
-1 13 2 31.14 31.55 1.27 o
0 13 2 62.17 48.14 1.23 o
1 13 2 13.92 14.23 0.54 o
2 13 2 2.09 0.52 0.57 o
3 13 2 23.93 24.00 1.03 o
-3 14 2 0.15 0.13 0.49 o
-2 14 2 78.53 82.18 2.18 o
-1 14 2 150.74 134.85 2.82 o
0 14 2 0.05 0.08 0.40 o
1 14 2 6.39 11.31 0.44 o
2 14 2 80.45 85.18 2.21 o
3 14 2 4.00 2.01 0.18 o
-3 15 2 0.11 0.00 0.41 o
-2 15 2 24.99 22.28 0.83 o
-1 15 2 121.99 122.95 2.66 o
0 15 2 10.85 5.11 0.17 o
1 15 2 16.81 15.53 0.62 o
2 15 2 3.21 1.83 0.18 o
3 15 2 13.22 12.72 0.49 o
-2 16 2 2.01 2.94 0.18 o
-1 16 2 0.74 0.75 0.52 o
0 16 2 37.58 34.73 0.98 o
1 16 2 8.16 6.62 0.31 o
2 16 2 4.68 5.41 0.23 o
-2 17 2 0.45 0.18 0.39 o
-1 17 2 0.02 0.44 0.46 o
0 17 2 33.10 31.16 0.85 o
1 17 2 1.99 0.00 0.49 o
2 17 2 5.28 5.82 0.23 o
-1 18 2 21.50 16.42 0.72 o
0 18 2 2.41 2.34 0.12 o
1 18 2 1.32 1.13 0.41 o
-3 0 3 15.70 15.76 0.67 o
-1 0 3 8.02 11.81 0.49 o
1 0 3 828.02 854.03 4.27 o
3 0 3 667.72 691.32 6.05 o
-4 1 3 28.46 26.64 1.11 o
-3 1 3 240.97 250.48 3.37 o
-2 1 3 1.78 2.50 0.15 o
-1 1 3 638.37 563.05 3.26 o
0 1 3 40.74 41.32 0.91 o
1 1 3 139.09 147.18 1.74 o
2 1 3 218.69 213.43 2.67 o
3 1 3 174.80 154.87 2.88 o
4 1 3 42.03 44.51 1.65 o
-3 2 3 57.55 65.36 1.81 o
-2 2 3 424.11 464.77 3.70 o
-1 2 3 1373.91 1237.98 14.84 o
0 2 3 1754.39 1606.29 109.38 o
1 2 3 340.71 343.26 2.70 o
2 2 3 737.73 769.47 5.18 o
3 2 3 133.75 137.47 2.71 o
4 2 3 150.76 133.10 2.79 o
-3 3 3 235.89 241.98 3.40 o
-2 3 3 396.22 422.43 3.63 o
-1 3 3 413.50 421.26 2.95 o
0 3 3 74.69 63.51 2.05 o
1 3 3 252.30 245.50 2.37 o
2 3 3 366.81 357.78 3.56 o
3 3 3 41.96 55.81 1.81 o
4 3 3 5.11 3.25 0.26 o
-3 4 3 4.51 6.23 0.26 o
-2 4 3 131.08 149.39 2.22 o
-1 4 3 2073.76 1872.81 20.44 o
0 4 3 307.91 280.08 10.22 o
1 4 3 36.08 40.00 1.03 o
2 4 3 630.42 658.81 5.02 o
3 4 3 420.51 475.32 5.14 o
-4 5 3 70.68 68.37 2.02 o
-3 5 3 1.16 0.72 0.62 o
-2 5 3 227.75 233.35 2.88 o
-1 5 3 178.64 180.03 2.13 o
0 5 3 45.36 61.22 3.37 o
1 5 3 43.11 45.10 1.14 o
2 5 3 48.09 55.28 1.55 o
3 5 3 0.89 2.03 0.75 o
-4 6 3 7.88 7.45 0.28 o
-3 6 3 75.68 82.77 2.18 o
-2 6 3 67.98 65.53 1.61 o
-1 6 3 475.43 452.24 3.62 o
0 6 3 94.70 95.67 2.38 o
1 6 3 359.11 377.76 3.43 o
2 6 3 207.20 211.91 3.05 o
3 6 3 146.51 150.36 2.97 o
-4 7 3 11.88 11.52 0.52 o
-3 7 3 326.07 327.36 4.30 o
-2 7 3 13.91 14.26 0.57 o
-1 7 3 8.63 7.65 0.31 o
0 7 3 2.76 4.16 0.35 o
1 7 3 40.48 37.30 1.22 o
2 7 3 48.25 48.25 1.58 o
3 7 3 25.17 26.58 1.11 o
-4 8 3 4.98 4.66 0.23 o
-3 8 3 130.93 122.05 2.71 o
-2 8 3 397.81 414.60 4.41 o
-1 8 3 272.60 304.81 3.34 o
0 8 3 30.57 34.61 0.80 o
1 8 3 104.05 93.58 1.95 o
2 8 3 105.73 106.35 2.37 o
3 8 3 9.01 9.61 0.39 o
-4 9 3 30.84 31.87 1.29 o
-3 9 3 29.23 27.99 1.19 o
-2 9 3 126.57 120.18 2.50 o
-1 9 3 81.70 82.48 1.87 o
0 9 3 115.12 117.05 2.28 o
1 9 3 6.23 5.51 0.21 o
2 9 3 59.26 60.41 1.92 o
3 9 3 1.26 0.46 0.62 o
-4 10 3 3.97 5.28 0.26 o
-3 10 3 42.32 42.11 1.63 o
-2 10 3 4.14 4.64 0.23 o
-1 10 3 162.22 146.15 2.64 o
0 10 3 236.99 234.74 5.64 o
1 10 3 42.50 43.69 1.53 o
2 10 3 31.46 35.20 1.34 o
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-4 11 3 5.04 3.58 0.18 o
-3 11 3 133.23 140.23 2.82 o
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0 11 3 5.64 3.66 0.15 o
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-4 12 3 3.46 4.02 0.18 o
-3 12 3 36.67 31.63 1.29 o
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-1 12 3 70.83 51.26 1.76 o
0 12 3 117.22 112.31 2.72 o
1 12 3 0.02 0.59 0.54 o
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-3 13 3 33.61 34.78 1.32 o
-2 13 3 2.02 3.81 0.23 o
-1 13 3 93.71 92.43 2.34 o
0 13 3 128.89 145.48 2.08 o
1 13 3 1.36 1.26 0.21 o
2 13 3 3.14 2.70 0.21 o
3 13 3 8.92 9.85 0.39 o
-3 14 3 0.37 0.05 0.49 o
-2 14 3 0.39 0.15 0.51 o
-1 14 3 297.01 301.30 4.18 o
0 14 3 80.72 85.51 1.61 o
1 14 3 3.34 2.52 0.21 o
2 14 3 1.61 1.60 0.64 o
3 14 3 0.79 0.54 0.41 o
-3 15 3 0.41 1.80 0.13 o
-2 15 3 0.62 0.23 0.49 o
-1 15 3 17.99 16.64 0.64 o
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-1 16 3 0.02 1.29 0.18 o
0 16 3 12.06 11.37 0.31 o
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0 17 3 0.90 2.81 0.13 o
1 17 3 3.20 2.70 0.15 o
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2 0 4 0.92 0.70 0.44 o
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-1 1 4 1251.60 1230.44 5.67 o
0 1 4 622.53 572.15 22.94 o
1 1 4 210.72 224.78 2.46 o
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