#------------------------------------------------------------------------------
#$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $
#$Revision: 26848 $
#$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/47/2014733.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_2014733_Fobs
loop_
_publ_author_name
'da Silva, Emerson T.'
'Ribiero, Rodrigo S.'
'Lima, Edson L. S.'
'Wardell, James L.'
'Skakle, Janet M. S.'
'Low, John N.'
'Glidewell, Christopher'
_publ_section_title
;
 5-(1-Hydroxyethylidene)-1,3-dimethylpyrimidine-2,4,6(1<i>H</i>,3<i>H</i>,5<i>H</i>)-trione
 and four amino derivatives
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              o15
_journal_page_last               o20
_journal_volume                  61
_journal_year                    2005
_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                   18.4577
_cell_length_b                   18.4577
_cell_length_c                   19.7736
_exptl_crystal_F_000             2736.00
_reflns_d_resolution_high        0.7696
_[local]_cod_data_source_file    sk1792IIIsup4.hkl
_[local]_cod_data_source_block   III
#BEGIN Tags that were not found in dictionaries:
_shelx_title                     ' 04src387'
_shelx_refln_list_code           4
_shelx_f_calc_maximum            475.41
_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
0 3 0 61361.97 54021.59 950.04 o
-2 4 0 305.99 79.73 7.16 o
-4 5 0 4392.05 4413.16 55.47 o
-1 5 0 42.47 13.09 7.23 o
-3 6 0 14564.11 12805.81 125.98 o
0 6 0 10710.09 10668.24 117.41 o
-5 7 0 13061.20 11928.29 144.21 o
-2 7 0 4859.19 5465.86 66.79 o
-7 8 0 62055.21 63085.55 560.11 o
-4 8 0 56832.45 58548.96 581.76 o
-1 8 0 1137.99 1116.58 24.89 o
-6 9 0 416.66 571.84 21.65 o
-3 9 0 4076.05 4823.57 62.49 o
0 9 0 1265.39 990.32 26.94 o
-8 10 0 1590.20 1619.98 33.40 o
-5 10 0 2519.37 2487.75 38.78 o
-2 10 0 140.37 116.54 14.41 o
-10 11 0 223.36 227.73 19.84 o
-7 11 0 63.05 0.74 14.46 o
-4 11 0 18078.37 17869.18 199.41 o
-1 11 0 231.15 312.11 19.76 o
-9 12 0 125.98 84.56 16.64 o
-6 12 0 334.05 262.01 21.00 o
-3 12 0 193.96 239.54 20.35 o
0 12 0 3980.94 3947.04 71.13 o
-11 13 0 2637.02 2900.90 61.08 o
-8 13 0 4308.86 4296.71 85.60 o
-5 13 0 10855.16 11108.45 157.59 o
-2 13 0 20908.10 21726.22 341.84 o
-13 14 0 158.46 161.96 27.72 o
-10 14 0 41.81 54.90 20.71 o
-7 14 0 3191.58 3220.19 76.70 o
-4 14 0 30.70 28.05 21.79 o
-1 14 0 34444.71 35823.47 538.79 o
-12 15 0 1401.12 1670.89 52.66 o
-9 15 0 392.23 201.91 25.15 o
-6 15 0 2065.17 2127.84 92.43 o
-3 15 0 14612.88 15074.60 307.77 o
0 15 0 324.54 424.64 45.43 o
-14 16 0 546.28 696.05 46.98 o
-11 16 0 110.03 87.80 24.91 o
-8 16 0 55.03 109.08 30.91 o
-5 16 0 14096.72 14255.95 304.04 o
-2 16 0 1607.74 1707.55 88.74 o
-16 17 0 1636.86 1474.27 72.14 o
-13 17 0 7033.77 7187.75 187.65 o
-10 17 0 64.11 57.96 36.61 o
-7 17 0 715.35 710.89 48.97 o
-4 17 0 4318.49 4220.53 128.04 o
-1 17 0 203.60 173.58 47.87 o
-15 18 0 2170.69 2453.59 93.60 o
-12 18 0 1187.80 870.83 49.45 o
-9 18 0 1131.95 867.67 63.44 o
-6 18 0 61.79 45.57 51.95 o
-3 18 0 173.13 215.22 66.62 o
0 18 0 709.23 763.83 71.34 o
-17 19 0 133.11 130.40 49.99 o
-14 19 0 1212.01 1367.72 72.35 o
-11 19 0 111.51 11.97 41.89 o
-8 19 0 50.84 20.15 51.34 o
-5 19 0 115.18 163.60 61.94 o
-2 19 0 1051.78 999.38 78.12 o
-19 20 0 3130.81 3418.54 170.76 o
-16 20 0 890.83 757.92 59.31 o
-13 20 0 1213.56 1137.77 91.53 o
-10 20 0 154.33 105.89 54.73 o
-7 20 0 110.77 45.78 71.65 o
-4 20 0 1002.68 1140.57 96.24 o
-1 20 0 292.12 296.38 72.88 o
-18 21 0 200.41 432.38 119.91 o
-15 21 0 458.26 499.84 76.29 o
-12 21 0 282.13 279.05 72.24 o
-9 21 0 4199.41 4254.28 205.81 o
-6 21 0 3335.49 3537.28 228.97 o
-3 21 0 18.10 -1.26 57.53 o
-17 22 0 67.16 53.52 119.47 o
-14 22 0 2695.58 2931.70 209.99 o
-11 22 0 105.07 58.19 67.82 o
-8 22 0 2578.36 2950.70 256.06 o
-5 22 0 1425.50 1278.55 129.84 o
-16 23 0 256.52 445.03 140.76 o
-13 23 0 7.37 -31.64 97.35 o
-10 23 0 1417.13 1162.86 178.61 o
-7 23 0 1994.35 1878.48 283.46 o
-3 2 1 48.03 32.80 4.52 o
-5 3 1 139565.30 129533.67 1204.90 o
-2 3 1 62527.93 52289.58 3733.83 o
1 3 1 4115.46 3631.17 46.45 o
-7 4 1 12743.02 12897.10 125.88 o
-4 4 1 86793.68 79662.34 792.15 o
-1 4 1 36128.76 32635.00 366.11 o
2 4 1 42325.88 40944.01 466.17 o
-9 5 1 375.83 174.64 12.92 o
-6 5 1 192.61 184.41 10.73 o
-3 5 1 967.56 726.72 16.24 o
0 5 1 5411.11 5539.14 66.72 o
3 5 1 6966.85 6940.05 79.99 o
-11 6 1 34411.83 36105.39 361.55 o
-8 6 1 256.62 278.17 13.98 o
-5 6 1 10159.68 9539.86 101.66 o
-2 6 1 31973.37 32627.01 411.32 o
1 6 1 6196.86 6285.25 78.88 o
4 6 1 14274.19 16124.19 191.21 o
-13 7 1 804.87 808.29 31.43 o
-10 7 1 7271.76 7817.86 115.62 o
-7 7 1 790.48 732.14 21.64 o
-4 7 1 9557.90 8883.57 103.20 o
-1 7 1 5477.61 5379.63 68.53 o
2 7 1 91873.23 96966.96 1147.93 o
5 7 1 4190.49 4473.00 84.46 o
-15 8 1 3655.84 3703.15 83.25 o
-12 8 1 263.62 310.33 23.84 o
-9 8 1 5545.80 5146.02 72.22 o
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-3 8 1 4852.81 4776.16 57.74 o
0 8 1 5733.42 5605.22 74.93 o
3 8 1 4074.61 4378.34 80.31 o
6 8 1 1312.77 1329.88 39.56 o
-17 9 1 5595.02 5904.32 164.79 o
-14 9 1 9688.54 9968.64 155.73 o
-11 9 1 757.87 818.72 36.71 o
-8 9 1 2737.88 2723.52 45.36 o
-5 9 1 7976.90 9013.41 106.26 o
-2 9 1 81.29 40.09 14.65 o
1 9 1 19982.81 20976.47 253.39 o
4 9 1 98.81 66.07 19.42 o
7 9 1 6826.04 6060.83 169.72 o
-19 10 1 2918.24 2380.75 122.48 o
-16 10 1 1256.57 1348.06 55.55 o
-13 10 1 3509.40 3849.72 74.10 o
-10 10 1 149.08 91.60 15.41 o
-7 10 1 2.97 7.77 11.82 o
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-1 10 1 7675.97 7455.65 99.87 o
2 10 1 359.59 358.48 22.95 o
5 10 1 1602.38 1690.80 54.95 o
8 10 1 770.89 764.93 55.80 o
-21 11 1 235.76 293.52 81.37 o
-18 11 1 622.71 455.32 71.79 o
-15 11 1 1106.61 1038.12 42.92 o
-12 11 1 6817.98 7338.60 121.28 o
-9 11 1 224.05 115.61 17.91 o
-6 11 1 3314.93 3569.06 65.15 o
-3 11 1 182.50 171.10 17.50 o
0 11 1 564.71 514.75 24.69 o
3 11 1 118.87 146.52 25.62 o
6 11 1 11761.18 10466.69 269.37 o
9 11 1 499.79 315.35 62.48 o
-23 12 1 560.06 663.33 131.44 o
-20 12 1 666.96 640.50 79.78 o
-17 12 1 3316.68 3247.67 105.14 o
-14 12 1 97.61 132.51 30.58 o
-11 12 1 349.44 385.39 23.67 o
-8 12 1 555.56 550.71 22.91 o
-5 12 1 90.78 111.99 20.51 o
-2 12 1 302.69 306.47 21.59 o
1 12 1 4461.55 4449.17 84.05 o
4 12 1 701.85 608.35 65.37 o
7 12 1 76.59 2.16 52.61 o
10 12 1 1171.66 1206.49 230.18 o
-22 13 1 690.91 441.35 86.29 o
-19 13 1 102.09 195.94 63.54 o
-16 13 1 7129.89 7394.57 190.63 o
-13 13 1 136.07 103.18 25.06 o
-10 13 1 0.65 17.71 18.28 o
-7 13 1 2820.40 3346.86 71.82 o
-4 13 1 3376.96 3315.56 62.28 o
-1 13 1 13898.13 13907.08 221.37 o
2 13 1 188.19 250.63 32.25 o
5 13 1 15.31 25.13 30.79 o
8 13 1 169.11 216.39 69.30 o
-21 14 1 813.93 739.81 101.19 o
-18 14 1 1377.74 1419.11 77.76 o
-15 14 1 3312.35 3237.25 90.29 o
-12 14 1 451.91 437.08 31.78 o
-9 14 1 8893.33 9435.61 150.54 o
-6 14 1 348.96 344.10 28.04 o
-3 14 1 3851.39 3845.89 78.56 o
0 14 1 2095.42 2009.22 63.08 o
3 14 1 1557.55 1059.56 55.95 o
6 14 1 397.67 523.29 49.82 o
9 14 1 161.06 148.75 96.69 o
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-11 15 1 82.64 52.34 20.71 o
-8 15 1 6245.92 6945.25 131.47 o
-5 15 1 2329.36 2407.59 70.71 o
-2 15 1 83836.23 87324.70 1613.60 o
1 15 1 352.21 393.09 35.14 o
4 15 1 407.24 484.29 49.27 o
7 15 1 1464.02 1529.57 131.33 o
-22 16 1 392.36 416.65 88.44 o
-19 16 1 2361.52 2402.96 128.27 o
-16 16 1 540.67 559.47 53.93 o
-13 16 1 504.25 614.63 36.13 o
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-4 16 1 5378.41 5352.83 132.61 o
-1 16 1 1836.14 1980.38 98.66 o
2 16 1 36.19 -7.33 54.67 o
5 16 1 694.92 663.68 86.09 o
-21 17 1 45.95 63.04 52.71 o
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-15 17 1 57.22 4.04 31.77 o
-12 17 1 5514.56 5536.79 154.66 o
-9 17 1 584.76 522.03 55.51 o
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-3 17 1 260.83 150.15 45.69 o
0 17 1 195.51 164.76 56.24 o
3 17 1 1495.38 1727.43 146.26 o
6 17 1 2116.61 1798.56 283.67 o
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-17 18 1 1387.51 1481.17 74.68 o
-14 18 1 173.38 159.55 39.27 o
-11 18 1 2334.67 2011.53 76.90 o
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-5 18 1 113.84 145.63 42.74 o
-2 18 1 831.55 798.86 65.16 o
1 18 1 1389.93 1403.25 91.37 o
4 18 1 1328.42 1361.57 165.43 o
-22 19 1 841.17 793.51 97.23 o
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-16 19 1 1485.18 1579.44 72.39 o
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2 19 1 5654.31 6429.88 322.67 o
-21 20 1 22.00 -35.61 100.29 o
-18 20 1 4796.86 5705.57 248.17 o
-15 20 1 405.93 268.84 67.93 o
-12 20 1 2329.92 2415.69 198.58 o
-9 20 1 644.37 813.84 219.59 o
-6 20 1 296.72 376.43 79.63 o
-3 20 1 912.83 919.55 85.91 o
0 20 1 32.81 54.20 101.96 o
-20 21 1 790.20 1005.81 155.36 o
-17 21 1 1515.62 1430.25 114.20 o
-14 21 1 1.66 -56.64 56.64 o
-11 21 1 185.43 117.11 66.39 o
-8 21 1 62.31 96.66 68.74 o
-5 21 1 443.80 482.87 81.33 o
-2 21 1 173.69 175.68 84.52 o
-19 22 1 1904.14 2505.95 298.23 o
-16 22 1 823.28 756.53 113.38 o
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-10 22 1 1227.81 1203.55 104.55 o
-7 22 1 1436.45 1768.07 131.47 o
-4 22 1 164.56 294.57 86.60 o
-15 23 1 155.85 161.46 140.42 o
-12 23 1 79.18 -32.27 103.96 o
-9 23 1 1.10 62.94 84.88 o
-6 23 1 313.53 268.13 88.59 o
-2 2 2 377.67 263.27 13.53 o
1 2 2 27.13 9.68 5.65 o
-4 3 2 717.59 510.10 9.70 o
-1 3 2 365.48 167.79 15.65 o
2 3 2 63674.30 59816.11 588.32 o
-6 4 2 57.32 90.16 8.95 o
-3 4 2 2621.26 2724.47 33.80 o
0 4 2 7878.45 7794.55 96.57 o
3 4 2 28936.58 29839.36 271.22 o
-8 5 2 4311.64 4554.59 53.83 o
-5 5 2 29797.91 26721.88 284.62 o
-2 5 2 62759.07 59397.10 634.16 o
1 5 2 1550.89 1467.86 23.50 o
4 5 2 131641.27 138692.81 1268.40 o
-10 6 2 12721.37 13109.28 130.68 o
-7 6 2 37652.83 38419.39 368.48 o
-4 6 2 6764.56 7312.75 91.04 o
-1 6 2 837.43 754.63 21.15 o
2 6 2 5093.93 4971.66 61.44 o
5 6 2 15993.54 17211.55 187.53 o
-12 7 2 232.49 169.28 21.27 o
-9 7 2 3264.41 3219.92 48.67 o
-6 7 2 2439.32 2439.11 37.93 o
-3 7 2 483.78 388.65 16.52 o
0 7 2 8822.24 8856.83 114.13 o
3 7 2 5303.72 5770.73 76.62 o
6 7 2 10380.75 10054.06 141.60 o
-14 8 2 747.56 728.66 42.02 o
-11 8 2 3842.69 3818.97 55.19 o
-8 8 2 4032.79 3605.48 50.14 o
-5 8 2 4.48 -6.57 7.42 o
-2 8 2 1586.96 1434.28 28.13 o
1 8 2 3052.33 2868.24 50.71 o
4 8 2 4545.95 5107.53 84.27 o
7 8 2 2214.17 2025.39 57.80 o
-16 9 2 21.06 95.24 31.06 o
-13 9 2 1137.44 1075.93 33.07 o
-10 9 2 1312.09 1255.45 29.92 o
-7 9 2 12267.47 13494.26 146.02 o
-4 9 2 9989.77 10453.02 124.71 o
-1 9 2 1676.41 2028.35 39.09 o
2 9 2 3494.67 3540.79 63.97 o
5 9 2 8158.53 8066.02 145.72 o
8 9 2 7370.85 5839.98 168.00 o
-18 10 2 28.42 88.93 40.71 o
-15 10 2 2094.06 2053.85 59.61 o
-12 10 2 128.13 157.85 22.28 o
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-3 10 2 8000.82 8152.28 111.01 o
0 10 2 8971.86 9131.08 132.89 o
3 10 2 126.98 112.33 21.01 o
6 10 2 579.41 480.65 35.84 o
9 10 2 99.12 67.27 42.77 o
-20 11 2 269.83 342.42 60.78 o
-17 11 2 905.07 996.87 60.68 o
-14 11 2 22178.76 23117.84 411.68 o
-11 11 2 11.65 30.31 15.55 o
-8 11 2 1518.56 1792.83 52.56 o
-5 11 2 1008.94 1150.67 30.38 o
-2 11 2 0.69 -15.30 15.30 o
1 11 2 1551.15 1648.67 43.39 o
4 11 2 11.12 21.11 24.79 o
7 11 2 8903.21 7881.00 231.08 o
10 11 2 0.02 75.35 59.24 o
-22 12 2 2203.13 1984.80 352.66 o
-19 12 2 835.01 773.90 75.85 o
-16 12 2 2701.26 2737.26 94.94 o
-13 12 2 10952.52 11240.51 179.20 o
-10 12 2 3465.59 3407.30 59.95 o
-7 12 2 4147.95 4307.29 81.02 o
-4 12 2 1981.64 2057.51 45.32 o
-1 12 2 107.33 105.16 19.68 o
2 12 2 1048.79 1032.95 39.28 o
5 12 2 31.60 21.11 28.96 o
8 12 2 578.97 656.62 75.14 o
11 12 2 133.32 253.58 106.93 o
-21 13 2 1517.79 1560.06 114.87 o
-18 13 2 221.38 224.64 44.47 o
-15 13 2 18649.66 19138.01 349.97 o
-12 13 2 222.43 232.01 24.76 o
-9 13 2 4745.50 4672.80 83.48 o
-6 13 2 1000.91 806.39 29.22 o
-3 13 2 15507.33 15566.58 243.60 o
0 13 2 25648.43 24760.20 373.79 o
3 13 2 38.35 18.50 31.33 o
6 13 2 575.47 439.90 47.09 o
9 13 2 1763.73 1474.84 123.70 o
-23 14 2 66.10 103.61 110.20 o
-20 14 2 851.69 846.95 138.21 o
-17 14 2 10.67 70.63 41.27 o
-14 14 2 165.26 159.82 27.04 o
-11 14 2 2037.35 2389.10 53.97 o
-8 14 2 149.03 163.17 23.78 o
-5 14 2 926.45 866.32 33.95 o
-2 14 2 14496.65 15013.53 278.01 o
1 14 2 78.86 41.29 33.60 o
4 14 2 975.75 1085.00 63.80 o
7 14 2 53.58 35.60 76.96 o
-22 15 2 2540.78 2502.88 205.85 o
-19 15 2 12.95 22.76 58.77 o
-16 15 2 115.03 93.20 42.69 o
-13 15 2 977.41 955.06 41.84 o
-10 15 2 18.89 33.44 23.28 o
-7 15 2 307.65 227.55 31.39 o
-4 15 2 8402.09 8600.08 175.45 o
-1 15 2 7542.70 7027.81 162.03 o
2 15 2 712.29 802.27 66.48 o
5 15 2 879.26 953.82 64.66 o
8 15 2 32.73 171.53 102.11 o
-21 16 2 83.44 108.46 61.28 o
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-15 16 2 1.64 -7.51 28.22 o
-12 16 2 2202.04 2017.94 68.44 o
-9 16 2 958.30 798.06 40.25 o
-6 16 2 2028.26 2283.70 71.88 o
-3 16 2 255.05 271.34 35.32 o
0 16 2 66.86 90.65 34.98 o
3 16 2 1.07 -24.71 40.66 o
6 16 2 237.25 200.18 76.12 o
-23 17 2 698.77 534.40 148.60 o
-20 17 2 49.27 20.90 54.56 o
-17 17 2 2096.56 2192.56 101.25 o
-14 17 2 97.11 138.92 27.59 o
-11 17 2 4826.20 3937.44 119.70 o
-8 17 2 373.46 303.78 30.89 o
-5 17 2 401.20 388.93 37.55 o
-2 17 2 1214.38 1010.62 70.47 o
1 17 2 1079.18 1235.76 82.83 o
4 17 2 24.93 -22.16 60.08 o
-22 18 2 623.04 615.27 121.08 o
-19 18 2 479.41 478.81 63.18 o
-16 18 2 1.19 -36.02 37.94 o
-13 18 2 532.78 529.43 45.91 o
-10 18 2 5570.41 5369.08 160.31 o
-7 18 2 1869.50 1986.01 86.88 o
-4 18 2 2558.88 2767.34 133.57 o
-1 18 2 794.06 921.99 75.11 o
2 18 2 211.66 172.22 72.07 o
-21 19 2 119.92 104.37 52.79 o
-18 19 2 32.66 53.49 49.32 o
-15 19 2 319.97 311.05 89.30 o
-12 19 2 109.61 84.77 62.73 o
-9 19 2 1011.86 1134.48 86.63 o
-6 19 2 2806.11 2894.59 221.36 o
-3 19 2 192.44 92.24 62.51 o
0 19 2 920.04 1110.76 111.48 o
3 19 2 424.93 457.03 186.68 o
-20 20 2 408.81 474.70 112.63 o
-17 20 2 649.55 670.92 76.24 o
-14 20 2 108.18 113.42 61.06 o
-11 20 2 863.69 703.80 99.12 o
-8 20 2 924.51 994.05 85.03 o
-5 20 2 869.41 925.63 90.90 o
-2 20 2 921.48 950.11 95.63 o
1 20 2 77.83 189.41 196.15 o
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1 11 11 201.43 215.80 40.22 o
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1 14 11 39.96 -18.12 62.83 o
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2 15 11 92.04 -20.17 83.01 o
5 15 11 188.53 172.69 103.84 o
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0 16 11 94.05 271.32 112.79 o
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1 17 11 694.36 762.02 118.20 o
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