#------------------------------------------------------------------------------
#$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $
#$Revision: 26848 $
#$URL: file:///home/coder/svn-repositories/cod/hkl/2/10/34/2103443.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_2103443_Fobs
loop_
_publ_author_name
'Glidewell, Christopher'
'Howie, R. Alan'
'Low, John N.'
'Skakle, Janet M. S.'
'Wardell, Solange M. S. V.'
'Wardell, James L.'
_publ_section_title
;
 Nine isomeric nitrobenzylidene-iodoanilines: interplay of
 C---H···O hydrogen bonds,
 iodo···nitro interactions and aromatic
 \p···\p stacking interactions
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              864
_journal_page_last               876
_journal_volume                  58
_journal_year                    2002
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90.000
_cell_angle_beta                 99.026
_cell_angle_gamma                90.000
_cell_length_a                   8.0664
_cell_length_b                   10.7191
_cell_length_c                   14.5692
_exptl_crystal_F_000             680.00
_reflns_d_resolution_high        0.7701
_[local]_cod_data_source_file    na0138Isup2.hkl
_[local]_cod_data_source_block   I
#BEGIN Tags that were not found in dictionaries:
_shelx_title                     '  FP8'
_shelx_refln_list_code           4
_shelx_F_calc_maximum            257.67
_shelx_F_squared_multiplier      1.000
#END Tags that were not found in dictionaries
loop_
_symmetry_equiv_pos_as_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 21111.45 19740.99 807.59 o
4 0 0 12702.41 12926.72 423.55 o
2 1 0 16727.03 16226.69 670.33 o
3 1 0 2616.03 2462.27 62.35 o
4 1 0 1282.35 1327.74 61.03 o
5 1 0 5074.77 5237.94 304.34 o
6 1 0 295.65 305.96 54.14 o
7 1 0 3709.11 3886.85 293.98 o
8 1 0 305.12 272.56 53.91 o
0 2 0 7863.74 7325.79 458.15 o
1 2 0 6599.18 6109.00 191.11 o
2 2 0 64275.94 60048.04 2464.47 o
3 2 0 2623.02 2460.38 126.60 o
4 2 0 5606.93 5560.14 215.42 o
5 2 0 2228.18 2288.36 108.06 o
6 2 0 552.49 575.86 54.14 o
7 2 0 24.95 38.29 54.14 o
8 2 0 331.57 272.37 53.91 o
9 2 0 2.37 76.58 76.58 o
1 3 0 881.15 859.84 38.12 o
2 3 0 1664.23 1633.18 50.66 o
3 3 0 3238.57 3148.13 154.46 o
4 3 0 15689.39 15923.17 577.95 o
5 3 0 2854.97 3218.51 250.67 o
6 3 0 2912.57 3150.94 183.19 o
7 3 0 2080.73 2031.08 162.42 o
8 3 0 1612.68 1686.51 162.20 o
9 3 0 455.32 566.19 155.77 o
10 3 0 180.27 382.88 153.15 o
0 4 0 813.89 726.88 54.15 o
1 4 0 23492.69 23504.80 573.68 o
2 4 0 955.30 883.31 38.20 o
3 4 0 13402.92 13484.47 344.03 o
4 4 0 1775.27 1906.30 78.22 o
5 4 0 2104.21 2248.77 161.51 o
6 4 0 651.39 553.16 68.37 o
7 4 0 199.33 127.55 68.84 o
8 4 0 55.88 -50.90 68.14 o
9 4 0 203.61 77.23 77.23 o
1 5 0 665.95 745.28 38.21 o
2 5 0 1136.33 1031.47 42.61 o
3 5 0 177.05 76.57 54.14 o
4 5 0 1293.58 1311.98 73.18 o
5 5 0 174.59 254.30 150.86 o
6 5 0 8896.25 10232.29 618.83 o
7 5 0 1.02 -68.84 68.84 o
8 5 0 1295.52 1155.84 231.04 o
9 5 0 12.26 -77.23 154.46 o
0 6 0 7.15 -54.15 54.15 o
1 6 0 22536.88 23360.89 579.67 o
2 6 0 1303.54 1205.43 57.78 o
3 6 0 8620.58 8673.89 323.26 o
4 6 0 445.93 378.69 53.59 o
5 6 0 1038.71 1068.74 53.47 o
6 6 0 155.85 114.37 107.83 o
7 6 0 0.87 76.58 76.58 o
8 6 0 536.90 693.11 153.81 o
9 6 0 196.68 77.23 153.81 o
1 7 0 687.08 677.40 44.02 o
2 7 0 867.98 864.32 57.78 o
3 7 0 461.26 475.91 54.70 o
4 7 0 1786.83 1753.76 93.34 o
5 7 0 1042.40 944.45 154.13 o
6 7 0 363.96 562.31 127.21 o
7 7 0 903.34 691.15 230.38 o
8 7 0 1357.03 1384.26 307.61 o
0 8 0 4891.78 5165.69 310.60 o
1 8 0 4531.57 4642.64 199.95 o
2 8 0 3202.34 3111.20 151.77 o
3 8 0 1839.04 1863.98 100.28 o
4 8 0 1170.45 1270.03 100.21 o
5 8 0 69.89 50.76 55.08 o
6 8 0 114.35 152.50 75.92 o
7 8 0 107.34 -153.15 153.15 o
8 8 0 75.04 0.00 307.61 o
1 9 0 153.73 133.52 38.29 o
2 9 0 71.16 76.58 51.03 o
3 9 0 1822.16 1957.63 143.44 o
4 9 0 207.03 148.31 49.81 o
5 9 0 2111.49 2080.14 202.85 o
6 9 0 50.07 0.00 153.15 o
7 9 0 568.46 0.00 306.30 o
0 10 0 6944.18 7499.01 531.99 o
1 10 0 11.18 76.58 44.21 o
2 10 0 2670.70 2960.66 177.45 o
3 10 0 55.92 -49.19 62.98 o
4 10 0 1062.92 1051.16 132.63 o
5 10 0 6.71 -68.43 68.43 o
6 10 0 90.32 -153.15 153.15 o
7 10 0 35.63 -76.58 229.73 o
1 11 0 89.48 210.15 76.33 o
2 11 0 204.65 196.67 99.29 o
3 11 0 827.12 807.02 153.35 o
4 11 0 216.46 76.57 108.29 o
5 11 0 539.47 458.15 229.07 o
6 11 0 14.77 -153.15 229.73 o
0 12 0 724.16 732.96 183.31 o
1 12 0 974.12 884.74 114.62 o
2 12 0 1310.78 1490.44 190.13 o
3 12 0 154.24 251.45 183.64 o
4 12 0 505.42 305.65 229.07 o
5 12 0 201.96 -153.15 229.07 o
1 13 0 2.33 0.00 153.15 o
2 13 0 34.50 30.55 127.05 o
3 13 0 16.83 76.58 306.30 o
-7 0 1 693.97 608.03 75.92 o
-5 0 1 1364.07 1299.83 76.58 o
-3 0 1 8688.54 8326.83 365.24 o
1 0 1 12644.59 11277.65 696.39 o
3 0 1 9551.66 8901.51 378.98 o
5 0 1 2858.74 2811.07 152.50 o
-8 1 1 2190.38 2151.99 307.61 o
-7 1 1 42.68 38.29 54.14 o
-6 1 1 7389.94 7641.16 261.30 o
-5 1 1 523.88 544.67 75.27 o
-4 1 1 22006.71 21513.68 834.22 o
-2 1 1 2317.13 2303.12 76.33 o
2 1 1 41709.35 39774.66 1652.93 o
3 1 1 512.86 470.88 72.65 o
4 1 1 11885.52 11354.90 392.07 o
5 1 1 343.43 305.30 54.14 o
6 1 1 10309.17 10653.98 479.07 o
7 1 1 582.51 607.37 75.92 o
8 1 1 3274.06 3350.37 323.50 o
9 1 1 203.79 151.84 75.92 o
-10 2 1 88.61 76.58 76.58 o
-9 2 1 49.81 -53.91 53.91 o
-8 2 1 254.26 255.53 68.84 o
-7 2 1 1.06 -75.92 75.92 o
-6 2 1 5.06 38.12 53.91 o
-5 2 1 2437.28 2438.02 161.52 o
-4 2 1 474.63 542.90 76.90 o
-3 2 1 4843.47 4731.71 175.58 o
-2 2 1 46525.16 45330.48 1369.53 o
-1 2 1 13055.95 12393.80 334.29 o
0 2 1 24184.95 22910.68 699.04 o
1 2 1 11639.80 11306.33 294.84 o
2 2 1 4863.80 4527.67 184.16 o
3 2 1 8233.83 7685.55 324.87 o
4 2 1 1427.58 1260.98 54.14 o
5 2 1 1601.78 1566.87 108.05 o
6 2 1 384.79 347.45 54.14 o
7 2 1 32.31 0.00 75.92 o
8 2 1 47.69 0.00 53.91 o
9 2 1 286.30 323.55 76.25 o
-10 3 1 90.64 76.58 76.58 o
-9 3 1 481.75 458.78 108.06 o
-8 3 1 905.35 687.52 108.06 o
-7 3 1 2828.88 2971.78 238.40 o
-6 3 1 3744.46 3937.73 196.86 o
-5 3 1 2667.92 2704.46 161.28 o
-4 3 1 465.45 647.72 53.68 o
-3 3 1 1416.98 1307.74 42.56 o
-2 3 1 1714.85 1669.39 48.68 o
-1 3 1 490.32 465.05 38.28 o
0 3 1 1557.94 1607.11 48.41 o
1 3 1 384.48 347.67 38.12 o
2 3 1 78.78 153.15 76.58 o
3 3 1 5296.25 5188.14 140.66 o
4 3 1 15756.10 16100.18 643.09 o
5 3 1 4635.92 4735.64 197.67 o
6 3 1 2445.09 2403.06 184.06 o
7 3 1 3937.77 4167.85 348.18 o
8 3 1 1117.13 1072.58 127.47 o
9 3 1 976.33 596.45 116.50 o
-9 4 1 1.66 0.00 77.23 o
-8 4 1 389.35 306.34 68.84 o
-7 4 1 24.51 151.84 75.92 o
-6 4 1 489.05 530.14 151.19 o
-5 4 1 36.59 -75.92 75.92 o
-4 4 1 8232.78 8464.40 293.88 o
-3 4 1 2540.61 2657.42 82.53 o
-2 4 1 5138.86 4717.10 127.56 o
-1 4 1 3028.23 2970.91 82.24 o
0 4 1 22842.77 21893.48 525.42 o
1 4 1 3225.45 3098.09 82.36 o
2 4 1 18086.89 13727.44 2923.35 o
3 4 1 369.44 359.91 43.96 o
4 4 1 6095.21 6276.44 196.34 o
5 4 1 173.72 114.86 54.14 o
6 4 1 14.27 38.29 54.14 o
7 4 1 51.20 0.00 54.14 o
8 4 1 81.08 0.00 108.28 o
9 4 1 54.23 76.58 153.81 o
-9 5 1 1407.05 1308.99 231.04 o
-8 5 1 4.41 0.00 77.23 o
-7 5 1 2783.32 3166.15 270.03 o
-6 5 1 1309.39 994.84 153.15 o
-5 5 1 6586.60 6959.48 211.03 o
-4 5 1 226.33 234.43 38.12 o
-3 5 1 7518.44 7506.75 229.29 o
-2 5 1 957.50 987.27 54.32 o
-1 5 1 162.39 171.92 38.12 o
0 5 1 29.36 0.00 44.08 o
1 5 1 1926.05 1838.07 77.65 o
2 5 1 216.62 203.62 44.08 o
3 5 1 5330.37 5412.37 160.54 o
4 5 1 365.77 355.69 62.48 o
5 5 1 10203.96 10591.30 522.29 o
6 5 1 246.23 102.39 68.84 o
7 5 1 3444.02 3698.14 310.90 o
8 5 1 22.93 77.23 77.23 o
9 5 1 1527.70 1309.65 308.27 o
-9 6 1 22.81 -77.23 153.81 o
-8 6 1 75.08 0.00 153.81 o
-7 6 1 6.22 -153.15 153.15 o
-6 6 1 114.77 152.71 68.37 o
-5 6 1 51.52 101.59 44.08 o
-4 6 1 1908.77 1936.49 87.86 o
-3 6 1 658.85 617.68 54.51 o
-2 6 1 5618.74 5464.48 166.68 o
-1 6 1 1077.15 1019.93 48.39 o
0 6 1 6320.82 5988.88 155.61 o
1 6 1 1108.40 1107.25 66.41 o
2 6 1 8855.80 9115.96 263.43 o
3 6 1 1869.32 1837.86 97.90 o
4 6 1 2807.72 2943.58 125.36 o
5 6 1 909.16 928.64 57.32 o
6 6 1 1018.83 999.36 161.97 o
7 6 1 28.40 77.23 153.81 o
8 6 1 481.12 616.54 231.04 o
9 6 1 6.89 0.00 154.46 o
-9 7 1 258.14 384.19 231.04 o
-8 7 1 1160.94 1228.49 306.96 o
-7 7 1 2391.26 2682.13 383.54 o
-6 7 1 419.14 439.73 50.81 o
-5 7 1 3510.19 3780.26 198.72 o
-4 7 1 1298.32 1290.73 82.36 o
-3 7 1 2678.02 2768.92 121.49 o
-2 7 1 367.41 384.42 42.35 o
-1 7 1 407.84 358.14 42.35 o
0 7 1 37.28 19.10 38.21 o
1 7 1 1602.50 1676.30 82.39 o
2 7 1 16.56 -19.14 38.29 o
3 7 1 5319.18 5361.21 213.71 o
4 7 1 2153.82 2189.06 128.86 o
5 7 1 2281.06 2454.84 129.85 o
6 7 1 1408.31 1074.68 230.38 o
7 7 1 1460.39 1461.49 231.04 o
8 7 1 498.64 539.31 231.04 o
-8 8 1 105.24 613.92 306.96 o
-7 8 1 11.80 153.15 153.15 o
-6 8 1 65.46 61.26 51.05 o
-5 8 1 616.39 525.19 60.23 o
-4 8 1 86.86 15.24 51.03 o
-3 8 1 2622.04 2655.30 129.87 o
-2 8 1 1914.62 1935.27 104.48 o
-1 8 1 4704.91 4842.85 196.77 o
0 8 1 3043.10 3233.47 145.28 o
1 8 1 8823.85 9179.40 340.91 o
2 8 1 650.86 698.90 58.26 o
3 8 1 1854.28 1938.58 104.63 o
4 8 1 820.22 869.32 82.59 o
5 8 1 903.86 887.85 55.08 o
6 8 1 67.38 76.58 153.15 o
7 8 1 161.46 0.00 153.81 o
8 8 1 262.80 153.81 153.81 o
-7 9 1 137.14 229.73 229.73 o
-6 9 1 1364.46 1452.33 305.65 o
-5 9 1 613.13 518.45 75.26 o
-4 9 1 2233.30 2302.22 160.26 o
-3 9 1 313.99 326.68 48.39 o
-2 9 1 1415.75 1380.73 82.29 o
-1 9 1 4.38 0.00 48.39 o
0 9 1 0.61 0.00 48.39 o
1 9 1 197.33 165.41 48.39 o
2 9 1 1847.08 1892.17 121.38 o
3 9 1 304.01 358.37 57.82 o
4 9 1 937.14 949.15 90.16 o
5 9 1 432.24 404.96 102.47 o
6 9 1 2093.52 1455.60 306.30 o
7 9 1 211.83 613.92 306.96 o
-7 10 1 13.84 -306.30 306.30 o
-5 10 1 237.27 152.99 72.63 o
-4 10 1 7.85 -19.02 62.43 o
-3 10 1 2094.70 2027.26 157.53 o
-2 10 1 13.99 76.36 88.04 o
-1 10 1 5130.37 5483.10 294.62 o
0 10 1 284.34 286.18 76.25 o
1 10 1 2151.81 2103.68 139.73 o
2 10 1 42.58 0.00 48.43 o
3 10 1 2528.94 2664.09 174.25 o
4 10 1 15.90 -19.23 62.52 o
5 10 1 305.52 687.88 229.07 o
6 10 1 0.25 76.58 229.73 o
-6 11 1 1071.69 917.61 382.23 o
-5 11 1 33.97 -76.58 229.07 o
-4 11 1 1433.79 1176.32 183.98 o
-3 11 1 76.72 -19.06 62.17 o
-2 11 1 275.04 432.50 82.39 o
-1 11 1 65.29 -37.96 48.39 o
0 11 1 34.00 45.89 57.78 o
1 11 1 31.91 30.64 57.82 o
2 11 1 502.96 368.24 82.29 o
3 11 1 30.03 -57.43 62.52 o
4 11 1 1317.69 1258.37 239.64 o
5 11 1 9.74 -153.15 153.15 o
6 11 1 817.99 535.38 306.30 o
-5 12 1 55.45 153.15 229.07 o
-4 12 1 101.71 -153.15 229.07 o
-3 12 1 468.56 290.73 127.43 o
-2 12 1 1244.51 1115.98 191.61 o
-1 12 1 716.80 649.71 99.97 o
0 12 1 617.81 509.70 104.54 o
1 12 1 1431.49 1470.58 202.28 o
2 12 1 1103.16 1174.83 183.31 o
3 12 1 707.08 510.36 136.92 o
4 12 1 168.21 611.30 305.65 o
5 12 1 190.23 153.15 305.65 o
-3 13 1 7.57 -229.73 229.73 o
-2 13 1 212.20 382.33 162.21 o
-1 13 1 28.21 -114.54 114.54 o
0 13 1 22.35 91.81 305.65 o
1 13 1 138.15 198.78 152.50 o
2 13 1 2.31 66.75 196.58 o
3 13 1 254.87 -153.15 229.73 o
-8 0 2 2145.01 2065.59 229.73 o
-4 0 2 7234.92 6850.63 457.49 o
-2 0 2 66393.47 64282.99 2712.64 o
2 0 2 28977.44 26254.51 1471.31 o
4 0 2 4068.16 3846.96 164.28 o
6 0 2 724.92 651.48 54.15 o
-9 1 2 863.09 767.73 153.81 o
-8 1 2 41.66 76.25 53.91 o
-7 1 2 2753.29 2899.06 129.87 o
-6 1 2 3327.35 3465.71 182.88 o
-5 1 2 3123.51 3146.98 121.10 o
-4 1 2 1567.83 1614.28 57.78 o
-3 1 2 5115.00 4986.51 139.84 o
-2 1 2 2327.56 2368.05 76.41 o
-1 1 2 1703.79 1686.90 42.56 o
0 1 2 9353.38 9196.50 275.67 o
2 1 2 1473.55 1528.61 42.73 o
3 1 2 1760.50 1764.61 38.45 o
4 1 2 1024.45 957.46 38.29 o
5 1 2 4881.93 4788.41 168.89 o
6 1 2 954.74 984.36 75.92 o
7 1 2 3793.88 3757.69 238.09 o
8 1 2 353.79 228.42 75.92 o
9 1 2 1160.94 1219.98 153.15 o
-10 2 2 1266.63 844.30 153.81 o
-9 2 2 53.91 -77.23 77.23 o
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-7 2 2 47.15 152.50 76.90 o
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-5 2 2 162.49 113.88 53.68 o
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-3 2 2 2763.56 2776.13 82.28 o
-2 2 2 5483.81 5137.71 152.98 o
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0 2 2 35408.41 33504.66 937.44 o
1 2 2 5513.12 5358.97 245.91 o
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3 2 2 1992.71 1803.13 88.90 o
4 2 2 1348.87 1255.26 85.08 o
5 2 2 451.55 424.30 54.14 o
6 2 2 16.23 38.29 54.14 o
7 2 2 45.87 0.00 53.91 o
8 2 2 330.34 271.88 53.91 o
9 2 2 428.13 398.17 67.96 o
-10 3 2 273.37 307.61 153.81 o
-9 3 2 237.27 152.82 108.06 o
-8 3 2 2376.31 2601.13 216.11 o
-7 3 2 914.73 877.78 107.83 o
-6 3 2 5124.76 5387.82 245.13 o
-5 3 2 4081.87 4067.03 165.59 o
-4 3 2 6747.42 6996.82 190.78 o
-3 3 2 1069.82 942.22 38.47 o
-2 3 2 3279.28 3150.13 108.06 o
-1 3 2 2665.65 2609.11 82.40 o
0 3 2 8.77 77.23 77.23 o
1 3 2 275.26 272.86 54.14 o
2 3 2 6049.18 6097.67 168.96 o
3 3 2 1534.93 1580.91 48.47 o
4 3 2 2642.26 2456.76 128.07 o
5 3 2 2367.91 2381.49 162.42 o
6 3 2 4249.29 4625.99 455.53 o
7 3 2 765.52 727.80 108.06 o
8 3 2 2482.37 2530.68 354.08 o
9 3 2 471.41 381.57 152.50 o
-10 4 2 2.97 -77.23 153.81 o
-9 4 2 272.22 384.84 153.81 o
-8 4 2 58.54 -75.59 75.59 o
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-6 4 2 38.89 38.12 53.91 o
-5 4 2 1558.31 1541.83 49.78 o
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-3 4 2 5666.18 5376.57 180.49 o
-2 4 2 9.61 0.00 75.92 o
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0 4 2 2213.99 2179.74 76.57 o
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2 4 2 279.07 214.55 50.88 o
3 4 2 10287.89 9016.56 1209.71 o
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-4 5 2 4379.15 4353.35 129.95 o
-3 5 2 434.15 429.90 38.20 o
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-1 5 2 188.15 178.16 47.17 o
0 5 2 584.63 598.66 38.20 o
1 5 2 82.25 95.47 38.12 o
2 5 2 2504.62 2628.99 97.66 o
3 5 2 0.92 38.29 54.15 o
4 5 2 9056.47 9048.52 571.51 o
5 5 2 359.15 478.21 68.90 o
6 5 2 4103.62 3997.68 310.90 o
7 5 2 19.42 0.00 54.14 o
8 5 2 995.91 848.23 231.04 o
9 5 2 22.73 0.00 153.81 o
-9 6 2 706.68 768.38 230.38 o
-8 6 2 0.02 230.38 153.15 o
-7 6 2 0.07 0.00 76.58 o
-6 6 2 253.58 208.76 62.03 o
-5 6 2 412.57 362.49 50.83 o
-4 6 2 495.60 523.66 54.79 o
-3 6 2 6343.56 6529.59 209.80 o
-2 6 2 179.15 171.76 38.20 o
-1 6 2 15305.71 14428.64 451.43 o
0 6 2 3956.30 4182.09 139.77 o
1 6 2 12024.79 11919.57 312.44 o
2 6 2 650.35 634.12 70.88 o
3 6 2 5086.35 5430.50 174.31 o
4 6 2 1414.16 1469.81 82.59 o
5 6 2 1174.43 1151.46 111.68 o
6 6 2 639.04 421.09 108.06 o
7 6 2 3.36 77.23 77.23 o
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