#------------------------------------------------------------------------------
#$Date: 2009-05-03 21:56:13 +0300 (Sun, 03 May 2009) $
#$Revision: 691 $
#$URL: file:///home/coder/svn-repositories/cod/hkl/2/2219114.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_2219114_Fobs
loop_
_publ_author_name
'Shi, Ai-E.'
'Yu, Ying-Hui'
'Hou, Guang-Feng'
'Gao, Jin-Sheng'
_publ_section_title
;
 3,3'-(Butane-1,4-diyl)diimidazole-1,1'-diium bis(triiodide)
;
_journal_coeditor_code           NG2463
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1561
_journal_volume                  64
_journal_year                    2008
_space_group_IT_number           2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                95.770
_cell_angle_beta                 92.820
_cell_angle_gamma                107.170
_cell_length_a                   8.4753
_cell_length_b                   9.7177
_cell_length_c                   14.1100
_exptl_crystal_F_000             844.00
_reflns_d_resolution_high        0.8409
_[local]_cod_data_source_file    ng2463Isup2.hkl
_[local]_cod_data_source_block   I
#BEGIN Tags that were not found in dictionaries:
_shelx_title                     ' E15 in P-1                       P-1'
_shelx_refln_list_code           4
_shelx_F_calc_maximum            534.91
_shelx_F_squared_multiplier      1.000
#END Tags that were not found in dictionaries
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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 264087.44 264908.31 6450.09 o
3 0 0 787.72 872.10 26.68 o
4 0 0 42379.67 43498.81 702.05 o
5 0 0 4235.25 4552.56 86.24 o
6 0 0 2512.41 2810.58 70.44 o
7 0 0 3578.37 3765.42 114.12 o
8 0 0 161.71 114.78 59.82 o
9 0 0 1645.52 1822.96 126.95 o
-9 1 0 72.08 -37.88 67.65 o
-8 1 0 588.09 620.83 52.34 o
-7 1 0 510.61 482.68 41.91 o
-6 1 0 728.66 751.31 41.84 o
-5 1 0 7466.34 7167.21 98.54 o
-4 1 0 56.94 63.54 30.97 o
-3 1 0 8118.10 7804.70 111.70 o
-2 1 0 669.99 740.24 18.10 o
1 1 0 1910.60 1958.37 43.29 o
2 1 0 21471.58 21546.88 682.77 o
3 1 0 9735.75 9663.06 131.29 o
4 1 0 18191.52 18470.99 286.47 o
5 1 0 7478.00 7736.95 178.61 o
6 1 0 8039.82 8245.81 149.44 o
7 1 0 3720.99 3416.54 155.13 o
8 1 0 2274.07 2306.20 89.53 o
9 1 0 1461.45 1557.03 101.26 o
-9 2 0 327.73 313.38 42.13 o
-8 2 0 777.16 893.34 78.77 o
-7 2 0 1660.51 1784.68 52.53 o
-6 2 0 258.33 260.21 34.63 o
-5 2 0 4498.66 4534.57 87.61 o
-4 2 0 1393.38 1360.59 48.30 o
-3 2 0 421.27 491.82 25.39 o
-2 2 0 12120.86 12449.09 237.66 o
-1 2 0 292.80 296.86 13.08 o
0 2 0 5186.67 5521.21 73.95 o
1 2 0 477.83 494.25 31.41 o
2 2 0 1656.87 1503.12 147.02 o
3 2 0 2922.12 2913.65 218.72 o
4 2 0 415.92 345.50 41.44 o
5 2 0 418.58 350.95 42.29 o
6 2 0 66.94 127.33 34.48 o
7 2 0 113.74 197.52 61.33 o
8 2 0 0.31 66.72 41.31 o
-10 3 0 48.64 55.97 38.91 o
-9 3 0 90.65 94.60 28.94 o
-8 3 0 2860.68 2769.13 66.76 o
-7 3 0 1030.19 1128.26 68.09 o
-6 3 0 18005.76 18118.36 206.38 o
-5 3 0 3797.17 3769.82 43.17 o
-4 3 0 48427.82 49371.07 756.17 o
-3 3 0 1498.24 1434.99 44.64 o
-2 3 0 82175.23 81934.57 2402.02 o
-1 3 0 121.26 149.56 20.74 o
0 3 0 27403.35 27881.57 602.49 o
1 3 0 10687.05 11289.82 289.97 o
2 3 0 163.58 233.99 32.62 o
3 3 0 25373.11 26643.82 493.59 o
4 3 0 3837.74 3890.47 112.54 o
5 3 0 15134.86 15227.64 291.73 o
6 3 0 3728.01 3602.57 125.69 o
7 3 0 4607.11 4933.59 202.94 o
8 3 0 857.18 626.35 97.79 o
-10 4 0 13.65 29.34 64.38 o
-9 4 0 1148.43 1181.03 93.21 o
-8 4 0 559.66 574.46 46.44 o
-7 4 0 5369.21 5369.69 95.77 o
-6 4 0 4306.11 4360.77 104.83 o
-5 4 0 8244.88 8114.44 238.56 o
-4 4 0 9378.68 9573.28 161.67 o
-3 4 0 4255.75 4235.49 163.25 o
-2 4 0 2833.41 2950.75 40.06 o
-1 4 0 56.43 107.72 35.63 o
0 4 0 238.12 231.84 36.08 o
1 4 0 5599.55 5682.03 106.68 o
2 4 0 49.07 49.12 48.25 o
3 4 0 6389.97 7018.40 158.84 o
4 4 0 80.35 108.76 45.23 o
5 4 0 4168.69 674.65 62.23 o
6 4 0 15.21 -35.04 54.67 o
7 4 0 1690.01 2628.54 260.21 o
-9 5 0 212.91 203.26 73.43 o
-8 5 0 791.00 561.30 80.57 o
-7 5 0 16.18 151.60 43.68 o
-6 5 0 1942.34 1967.91 78.96 o
-5 5 0 6.09 9.02 40.59 o
-4 5 0 1062.41 938.01 64.04 o
-3 5 0 137.16 163.08 18.19 o
-2 5 0 583.92 686.44 20.29 o
-1 5 0 1260.76 1318.76 57.72 o
0 5 0 2399.49 2303.49 104.62 o
1 5 0 3832.95 3889.63 160.09 o
2 5 0 1718.52 1882.83 73.40 o
3 5 0 1097.43 1183.89 146.11 o
5 5 0 61.02 77.96 52.19 o
6 5 0 50.96 39.69 78.47 o
7 5 0 2.46 28.49 43.22 o
-9 6 0 1521.03 1370.94 144.31 o
-8 6 0 14.38 -21.65 62.23 o
-7 6 0 4931.27 4835.28 207.45 o
-6 6 0 512.19 511.40 140.70 o
-5 6 0 5634.22 5829.22 199.33 o
-4 6 0 1855.08 1883.24 97.41 o
-3 6 0 1562.20 1600.34 30.13 o
-2 6 0 5118.04 4978.98 85.75 o
-1 6 0 1430.71 1330.66 105.53 o
0 6 0 6678.74 6722.27 156.39 o
1 6 0 7625.99 7634.60 162.24 o
2 6 0 4172.58 4255.53 156.94 o
4 6 0 877.73 1045.45 86.29 o
6 6 0 3.56 0.00 39.69 o
-9 7 0 830.16 843.31 124.47 o
-8 7 0 868.89 756.72 106.43 o
-7 7 0 1093.31 1184.24 115.45 o
-6 7 0 6.90 -28.86 55.02 o
-5 7 0 420.21 418.50 73.06 o
-4 7 0 6486.03 6470.12 74.50 o
-3 7 0 180.77 193.43 22.53 o
-2 7 0 19741.77 19561.81 327.02 o
-1 7 0 1404.58 1588.25 77.89 o
0 7 0 24862.14 25808.60 517.52 o
1 7 0 906.29 1902.14 1034.97 o
2 7 0 13350.92 13150.73 460.44 o
3 7 0 217.61 262.08 61.95 o
-9 8 0 3.19 -96.51 84.78 o
-8 8 0 16.35 -22.55 64.94 o
-7 8 0 49.88 115.45 118.15 o
-6 8 0 363.94 275.99 125.37 o
-5 8 0 71.31 87.49 92.90 o
-4 8 0 1361.22 1394.09 66.29 o
-3 8 0 5.81 22.36 21.52 o
-2 8 0 1023.94 965.71 67.96 o
-1 8 0 256.91 265.60 41.54 o
0 8 0 385.77 481.63 89.29 o
1 8 0 187.20 199.33 82.98 o
2 8 0 142.67 287.72 95.61 o
4 8 0 1137.94 1140.95 138.00 o
-8 9 0 600.08 608.81 112.74 o
-7 9 0 1059.02 1211.30 128.08 o
-6 9 0 847.50 989.42 109.13 o
-5 9 0 1011.84 958.76 98.31 o
-4 9 0 722.89 692.21 50.51 o
-3 9 0 131.22 176.54 30.20 o
-2 9 0 193.59 118.63 36.04 o
-1 9 0 348.53 271.48 78.47 o
0 9 0 15.70 50.83 39.54 o
1 9 0 401.86 376.49 90.64 o
2 9 0 36.94 138.30 56.74 o
3 9 0 29.60 2.71 79.37 o
-7 10 0 122.25 37.88 73.96 o
-6 10 0 4883.74 4882.18 241.72 o
-5 10 0 641.31 803.63 106.43 o
-4 10 0 9197.97 9929.50 212.51 o
-3 10 0 317.55 237.07 34.11 o
-2 10 0 8094.62 8583.28 232.25 o
-1 10 0 79.83 179.33 47.78 o
0 10 0 2499.14 2317.08 138.00 o
-5 11 0 141.11 94.70 71.25 o
-4 11 0 14.85 -9.39 74.41 o
-3 11 0 37.53 70.05 50.74 o
-2 11 0 83.88 135.77 59.08 o
-1 11 0 6.58 -7.44 33.00 o
0 -11 1 90.63 63.87 40.19 o
1 -11 1 29.35 -42.39 89.29 o
2 -11 1 38.78 145.58 157.84 o
3 -11 1 1.21 130.01 46.23 o
4 -11 1 30.15 115.42 58.63 o
5 -11 1 9.31 -25.25 62.23 o
1 -10 1 4964.14 5339.79 119.09 o
2 -10 1 2519.71 2665.86 162.27 o
3 -10 1 4883.75 4928.28 266.97 o
4 -10 1 874.94 757.23 55.38 o
5 -10 1 1475.81 1351.10 125.37 o
6 -10 1 15.82 82.08 76.66 o
7 -10 1 27.79 88.39 80.27 o
-3 -9 1 24.94 70.35 73.96 o
-2 -9 1 282.10 292.77 62.83 o
-1 -9 1 40.86 16.33 83.43 o
0 -9 1 134.09 115.29 40.71 o
1 -9 1 4.52 37.49 28.19 o
2 -9 1 8.13 28.08 29.80 o
3 -9 1 39.78 35.16 39.56 o
4 -9 1 31.23 61.12 26.34 o
5 -9 1 37.63 64.04 56.82 o
6 -9 1 308.24 326.50 81.17 o
7 -9 1 0.27 63.14 71.25 o
8 -9 1 197.15 97.41 81.17 o
-4 -8 1 490.11 401.36 121.76 o
-1 -8 1 14.44 7.67 34.89 o
0 -8 1 1106.02 1051.08 121.76 o
1 -8 1 1044.92 972.76 51.39 o
2 -8 1 69.85 84.44 21.87 o
3 -8 1 1475.14 1595.45 72.15 o
4 -8 1 278.79 300.06 44.29 o
5 -8 1 597.83 725.16 82.98 o
6 -8 1 784.37 868.57 98.31 o
7 -8 1 188.04 358.97 84.78 o
8 -8 1 217.41 295.84 89.29 o
-5 -7 1 4096.53 4327.49 284.11 o
-4 -7 1 136.62 157.84 83.88 o
-3 -7 1 12965.32 14479.66 348.37 o
-2 -7 1 66.19 98.99 47.22 o
-1 -7 1 21841.82 22244.87 511.66 o
0 -7 1 2544.40 2611.09 248.03 o
1 -7 1 18793.53 18897.57 367.57 o
2 -7 1 8573.93 8673.73 127.51 o
3 -7 1 3399.49 3356.75 228.64 o
4 -7 1 11488.24 11518.50 183.22 o
5 -7 1 199.07 275.99 119.06 o
6 -7 1 8920.08 8277.07 289.52 o
7 -7 1 1612.47 1619.88 129.88 o
8 -7 1 3013.38 3226.23 193.92 o
9 -7 1 1194.17 1172.52 142.51 o
-6 -6 1 1458.73 1308.83 90.01 o
-5 -6 1 744.92 1035.42 130.78 o
-4 -6 1 4042.82 4641.75 158.69 o
-2 -6 1 2233.83 2314.00 192.56 o
-1 -6 1 1338.81 1402.14 80.15 o
0 -6 1 692.26 683.26 47.52 o
1 -6 1 768.04 782.14 88.39 o
2 -6 1 10829.56 10833.93 138.61 o
3 -6 1 868.70 1016.85 58.63 o
4 -6 1 21328.79 21444.45 566.42 o
5 -6 1 845.19 745.90 80.27 o
6 -6 1 12563.70 12278.06 385.13 o
7 -6 1 1035.20 1012.28 142.96 o
8 -6 1 4312.49 4500.84 217.82 o
9 -6 1 879.73 665.51 178.13 o
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-5 -5 1 0.17 18.09 27.40 o
-3 -5 1 476.22 437.09 53.55 o
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0 -5 1 2297.15 2351.11 110.94 o
1 -5 1 81.51 98.09 32.47 o
2 -5 1 7876.22 7775.57 82.66 o
3 -5 1 69.11 72.50 7.52 o
4 -5 1 9294.17 9098.74 326.50 o
5 -5 1 242.29 231.84 59.08 o
6 -5 1 913.91 940.35 157.84 o
7 -5 1 524.15 610.62 63.14 o
8 -5 1 52.35 26.72 15.86 o
9 -5 1 356.68 373.85 70.78 o
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-5 -4 1 3971.53 4290.51 210.15 o
-4 -4 1 3385.15 4093.67 140.70 o
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-2 -4 1 17466.45 18284.53 321.98 o
-1 -4 1 4075.97 3965.11 160.54 o
0 -4 1 37084.90 37469.44 673.16 o
1 -4 1 56.27 49.35 16.69 o
2 -4 1 34437.89 35441.19 984.46 o
3 -4 1 1357.22 1345.05 128.77 o
4 -4 1 17169.02 17651.03 492.01 o
5 -4 1 1220.31 1270.51 76.88 o
6 -4 1 2076.34 2074.95 27.05 o
7 -4 1 574.25 594.70 22.26 o
8 -4 1 19.96 10.67 21.01 o
9 -4 1 8.34 -5.01 19.80 o
10 -4 1 49.27 245.33 103.72 o
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-5 -3 1 14.56 25.54 40.58 o
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0 -3 1 67664.21 68058.51 2337.82 o
1 -3 1 5600.48 5679.45 102.67 o
2 -3 1 94392.21 99880.03 1915.78 o
3 -3 1 1704.26 1949.59 50.04 o
4 -3 1 35198.04 35909.27 419.89 o
5 -3 1 86.29 167.82 49.75 o
6 -3 1 5711.97 5963.84 82.51 o
7 -3 1 2847.00 2907.65 91.26 o
8 -3 1 183.53 214.13 28.10 o
9 -3 1 1972.40 2109.22 90.07 o
10 -3 1 16.01 22.78 33.08 o
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-5 -2 1 381.53 418.60 34.30 o
-4 -2 1 572.63 603.56 50.56 o
-3 -2 1 29.76 16.08 14.92 o
-2 -2 1 722.81 841.89 36.00 o
-1 -2 1 867.11 997.91 35.83 o
0 -2 1 721.70 1035.67 73.96 o
1 -2 1 18.49 34.09 11.95 o
2 -2 1 6719.17 6509.80 80.21 o
3 -2 1 145.96 174.88 12.64 o
4 -2 1 10.26 21.78 13.05 o
5 -2 1 308.88 313.21 19.76 o
6 -2 1 1227.91 1168.09 38.51 o
7 -2 1 33.22 68.48 26.00 o
8 -2 1 488.38 643.02 42.24 o
9 -2 1 68.32 94.64 34.25 o
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-8 -1 1 444.67 423.77 56.94 o
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-5 -1 1 3236.80 3527.78 75.43 o
-4 -1 1 681.26 680.07 34.09 o
-3 -1 1 2208.16 2178.07 39.01 o
-2 -1 1 760.34 572.47 24.51 o
-1 -1 1 2280.11 2482.45 173.17 o
1 -1 1 564.21 624.43 26.86 o
2 -1 1 3520.24 3724.34 73.68 o
3 -1 1 768.87 814.36 26.84 o
4 -1 1 58.55 95.66 19.17 o
5 -1 1 1454.45 1509.30 151.07 o
6 -1 1 30.48 19.48 26.72 o
7 -1 1 1665.89 1545.78 100.16 o
8 -1 1 10.36 -31.61 37.48 o
9 -1 1 779.88 535.13 70.85 o
-9 0 1 114.09 137.55 42.40 o
-8 0 1 67.92 107.07 44.07 o
-7 0 1 4285.48 4307.09 113.82 o
-6 0 1 1988.54 2205.51 68.03 o
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2 0 1 22229.90 21080.46 278.24 o
3 0 1 1807.91 1922.52 52.49 o
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8 0 1 2564.65 2494.46 230.90 o
9 0 1 1910.68 1955.47 121.62 o
-9 1 1 457.90 401.36 154.23 o
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1 1 1 1558.81 1542.97 106.88 o
2 1 1 4930.25 4851.54 91.24 o
3 1 1 2019.82 1835.20 55.39 o
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5 1 1 3224.04 3050.81 96.41 o
6 1 1 6627.60 6077.70 166.78 o
7 1 1 929.83 1175.19 168.21 o
8 1 1 2137.24 2007.77 88.11 o
9 1 1 113.49 185.92 54.61 o
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-6 2 1 8441.29 8279.04 107.30 o
-5 2 1 3898.86 4042.82 67.21 o
-4 2 1 9991.91 9594.09 90.65 o
-3 2 1 2787.95 2858.08 56.72 o
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0 2 1 5469.82 5279.25 153.33 o
1 2 1 2757.56 2744.16 82.57 o
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3 2 1 576.86 716.63 56.13 o
4 2 1 2268.75 2739.80 85.05 o
5 2 1 179.07 254.32 54.00 o
6 2 1 81.73 36.03 46.97 o
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8 2 1 55.09 -11.70 47.61 o
-10 3 1 160.15 113.59 47.00 o
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-6 3 1 600.93 709.74 66.10 o
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0 3 1 119192.89 108414.97 2702.56 o
1 3 1 98.30 179.44 54.57 o
2 3 1 70504.51 68021.66 1623.93 o
3 3 1 4690.75 4625.63 115.74 o
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5 3 1 1991.77 1906.31 171.44 o
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1 4 1 67.78 15.59 32.47 o
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5 4 1 1456.06 1420.55 130.78 o
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7 4 1 1013.30 1510.89 296.38 o
-9 5 1 50.22 118.15 73.96 o
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-7 5 1 6.78 26.16 49.61 o
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-5 5 1 92.46 149.72 48.70 o
-4 5 1 2481.20 2364.88 92.00 o
-3 5 1 214.87 233.33 25.15 o
-2 5 1 11575.82 10871.15 414.89 o
-1 5 1 716.97 734.58 32.19 o
0 5 1 6861.21 6621.02 208.35 o
1 5 1 236.07 275.27 36.99 o
2 5 1 1610.50 1815.59 77.14 o
3 5 1 0.02 -3.62 36.17 o
5 5 1 56.89 101.13 55.58 o
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7 5 1 98.45 114.76 58.74 o
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-5 6 1 205.51 159.64 57.72 o
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-2 2 15 138.02 138.05 72.79 o
-1 2 15 23.38 74.02 68.42 o
0 2 15 130.11 111.88 84.78 o
1 2 15 82.06 298.71 161.45 o
2 2 15 66.46 76.55 64.34 o
-4 3 15 172.13 198.43 87.49 o
-3 3 15 912.03 790.76 98.76 o
-2 3 15 536.75 622.35 93.69 o
-1 3 15 1220.02 1255.24 124.02 o
0 3 15 355.97 402.42 79.72 o
1 3 15 506.26 507.04 88.85 o
-2 4 15 525.49 496.70 92.64 o
-1 4 15 435.63 367.15 92.89 o
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0 -4 16 79.48 70.30 50.68 o
1 -4 16 146.39 131.64 89.74 o
-2 -3 16 11.61 150.62 91.10 o
-1 -3 16 229.24 315.56 61.07 o
0 -3 16 299.72 250.83 47.41 o
1 -3 16 1131.74 1331.11 140.06 o
2 -3 16 575.12 555.42 70.08 o
-3 -2 16 70.99 30.67 79.37 o
-2 -2 16 1081.34 1103.97 143.41 o
-1 -2 16 42.92 79.37 142.51 o
0 -2 16 759.03 621.82 262.00 o
1 -2 16 1.53 54.11 45.50 o
2 -2 16 305.67 271.91 72.38 o
-3 -1 16 8.21 -26.16 74.86 o
-2 -1 16 67.00 30.67 129.88 o
-1 -1 16 5.76 -63.94 65.99 o
0 -1 16 454.18 464.35 91.56 o
1 -1 16 47.50 98.97 71.65 o
2 -1 16 615.76 513.44 140.62 o
-3 0 16 765.78 1031.82 133.49 o
-2 0 16 598.73 538.53 93.10 o
-1 0 16 1373.73 1473.00 107.42 o
0 0 16 607.40 567.12 89.74 o
1 0 16 1041.41 1108.37 128.56 o
-3 1 16 54.94 138.90 90.19 o
-2 1 16 2459.00 2524.60 215.97 o
-1 1 16 71.71 66.88 72.61 o
0 1 16 1011.53 904.37 159.19 o
1 1 16 81.11 123.55 66.46 o
-2 2 16 621.80 611.51 101.99 o
-1 2 16 523.08 464.43 96.12 o