#------------------------------------------------------------------------------
#$Date: 2009-05-03 21:56:13 +0300 (Sun, 03 May 2009) $
#$Revision: 691 $
#$URL: file:///home/coder/svn-repositories/cod/hkl/2/2016996.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_2016996_Fobs
loop_
_publ_author_name
'Zhai, Quan-Guo'
'Li, Shu-Ni'
'Hu, Man-Cheng'
'Jiang, Yu-Cheng'
_publ_section_title
;
 A three-dimensional hybrid framework based on novel [Co~4~Mo~4~]
 bimetallic oxide clusters with 3,5-bis(3-pyridyl)-1,2,4-triazole
 ligands
;
_journal_coeditor_code           BM3071
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m128
_journal_page_last               m130
_journal_volume                  65
_journal_year                    2009
_space_group_IT_number           2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                85.341
_cell_angle_beta                 84.805
_cell_angle_gamma                75.127
_cell_length_a                   6.9999
_cell_length_b                   9.3318
_cell_length_c                   14.2802
_exptl_crystal_F_000             655.70
_reflns_d_resolution_high        0.7700
_[local]_cod_data_source_file    bm3071Isup2.hkl
_[local]_cod_data_source_block   I
#BEGIN Tags that were not found in dictionaries:
_shelx_title                     ' z in P-1                         P-1'
_shelx_refln_list_code           4
_shelx_F_calc_maximum            242.56
_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
1 0 0 708.87 726.56 21.76 o
2 0 0 21561.85 22067.62 185.43 o
3 0 0 1363.26 1459.41 61.93 o
5 0 0 7.83 12.39 18.02 o
6 0 0 4158.80 4335.82 178.30 o
7 0 0 60.51 141.51 47.30 o
8 0 0 941.10 780.01 79.58 o
-8 1 0 668.29 776.44 68.13 o
-7 1 0 2011.60 1966.07 128.56 o
-6 1 0 29.55 1.13 16.52 o
-5 1 0 5057.51 5036.63 177.55 o
-4 1 0 2621.05 2567.49 95.72 o
-3 1 0 2369.59 2345.27 82.20 o
-2 1 0 11051.05 10988.39 130.63 o
-1 1 0 1578.78 1736.17 33.59 o
1 1 0 128.25 145.84 12.16 o
2 1 0 8532.53 9142.63 88.65 o
3 1 0 753.72 809.28 50.67 o
4 1 0 27891.04 28106.47 302.17 o
5 1 0 0.59 15.39 12.39 o
6 1 0 7632.99 8392.75 283.02 o
7 1 0 12.33 32.28 25.15 o
8 1 0 1.47 30.40 24.02 o
-8 2 0 168.14 75.07 72.82 o
-7 2 0 1463.60 1438.77 87.08 o
-6 2 0 2818.08 2726.26 148.27 o
-5 2 0 3286.50 3531.09 92.46 o
-4 2 0 9500.04 9446.14 203.26 o
-3 2 0 74.31 138.68 31.34 o
-2 2 0 1842.39 1707.05 50.76 o
-1 2 0 4359.39 4362.72 58.93 o
0 2 0 1645.19 1600.50 44.48 o
1 2 0 66.26 134.86 15.78 o
2 2 0 12613.30 13132.61 89.06 o
3 2 0 594.96 733.32 43.35 o
4 2 0 1877.79 1874.94 103.22 o
5 2 0 722.76 723.70 59.68 o
6 2 0 157.35 236.48 45.79 o
8 2 0 2678.03 2687.60 149.02 o
9 2 0 14.38 49.17 39.04 o
-7 3 0 22.13 54.43 58.56 o
-6 3 0 2885.70 3130.69 102.17 o
-5 3 0 881.60 880.06 64.56 o
-4 3 0 4004.29 4033.51 96.82 o
-3 3 0 13.27 17.76 12.00 o
-2 3 0 12780.76 12606.93 153.21 o
-1 3 0 3448.83 3116.50 56.59 o
0 3 0 36681.21 36885.77 181.79 o
1 3 0 12021.54 12985.50 135.13 o
2 3 0 5408.13 5282.75 165.91 o
3 3 0 52.87 54.01 7.38 o
4 3 0 914.73 920.84 89.15 o
5 3 0 744.80 628.36 59.68 o
6 3 0 1948.61 1994.31 118.99 o
7 3 0 206.43 205.70 42.79 o
8 3 0 29.59 16.14 31.53 o
9 3 0 278.07 281.90 66.44 o
-7 4 0 716.51 632.86 244.74 o
-6 4 0 468.99 432.04 73.57 o
-5 4 0 4199.28 4112.82 286.40 o
-4 4 0 1414.60 1325.37 56.00 o
-3 4 0 506.38 486.45 32.36 o
-2 4 0 7420.91 7118.26 119.93 o
-1 4 0 6470.47 6536.62 102.54 o
0 4 0 5913.26 6068.61 96.83 o
1 4 0 915.97 837.34 36.91 o
2 4 0 1394.09 1361.24 23.85 o
3 4 0 7619.18 7988.17 126.29 o
4 4 0 12272.36 12591.57 212.83 o
5 4 0 1274.85 1364.61 126.69 o
6 4 0 9092.52 9866.80 335.57 o
7 4 0 183.69 80.33 75.07 o
8 4 0 18.63 -6.01 21.77 o
9 4 0 21.29 25.90 29.65 o
-7 5 0 1974.87 2208.64 189.56 o
-6 5 0 1.50 15.01 31.16 o
-5 5 0 3593.07 3834.34 181.68 o
-4 5 0 304.38 337.74 39.23 o
-3 5 0 3.54 28.98 12.56 o
-2 5 0 654.42 611.07 59.68 o
-1 5 0 9168.37 8698.29 133.37 o
0 5 0 1095.21 985.51 44.77 o
1 5 0 4745.38 4518.24 89.63 o
2 5 0 4637.40 4540.26 94.09 o
3 5 0 266.96 224.81 25.87 o
4 5 0 2223.49 2426.49 77.10 o
5 5 0 385.40 315.15 34.72 o
6 5 0 47.52 24.24 40.35 o
7 5 0 27.53 26.65 30.78 o
8 5 0 3225.10 3183.46 174.92 o
-6 6 0 518.65 444.43 84.08 o
-5 6 0 168.13 185.80 72.82 o
-4 6 0 333.75 292.86 29.22 o
-3 6 0 2013.46 2041.27 77.34 o
-2 6 0 110.61 114.99 42.42 o
-1 6 0 8989.52 9407.86 247.55 o
0 6 0 2354.79 2298.92 66.29 o
1 6 0 2734.41 2686.11 72.90 o
2 6 0 2320.07 2396.68 71.00 o
3 6 0 3682.30 3667.23 113.92 o
4 6 0 32.46 39.07 16.24 o
5 6 0 7846.00 8501.23 287.15 o
6 6 0 20.22 45.31 24.84 o
7 6 0 279.01 101.72 55.93 o
8 6 0 374.03 296.16 71.32 o
-5 7 0 1506.60 1243.95 132.13 o
-4 7 0 2870.50 2965.37 162.91 o
-3 7 0 103.78 106.08 23.36 o
-2 7 0 1017.26 1043.57 56.19 o
-1 7 0 1273.79 1340.82 82.58 o
0 7 0 31.63 47.81 19.14 o
1 7 0 381.36 334.49 44.48 o
2 7 0 1313.40 1244.61 83.71 o
3 7 0 2544.06 2434.43 87.83 o
4 7 0 4957.59 5163.36 145.56 o
5 7 0 3239.76 3308.08 125.68 o
6 7 0 4467.99 4505.45 138.63 o
7 7 0 30.11 37.92 26.64 o
8 7 0 56.53 76.57 51.80 o
-5 8 0 1095.94 1345.30 141.89 o
-4 8 0 145.49 63.44 48.05 o
-3 8 0 199.11 179.42 47.67 o
-2 8 0 2109.33 1978.39 89.34 o
-1 8 0 8181.94 8471.33 174.31 o
0 8 0 7043.03 7439.30 210.77 o
1 8 0 1083.81 1058.01 57.44 o
2 8 0 3736.24 4029.59 125.44 o
3 8 0 520.80 475.91 44.36 o
4 8 0 417.57 361.10 51.05 o
5 8 0 372.26 391.85 73.76 o
6 8 0 2.26 34.69 26.54 o
7 8 0 103.49 114.61 34.54 o
8 8 0 1835.29 1539.37 156.15 o
-4 9 0 273.94 305.17 80.33 o
-3 9 0 1544.86 1760.08 137.76 o
-2 9 0 1505.65 1560.01 126.50 o
-1 9 0 2585.75 2657.24 94.66 o
0 9 0 484.04 485.45 92.53 o
1 9 0 518.99 518.72 44.43 o
2 9 0 1015.48 1063.76 63.03 o
3 9 0 1981.11 2001.70 91.43 o
4 9 0 1508.49 1456.66 75.37 o
5 9 0 1346.80 1285.28 100.97 o
6 9 0 1877.53 1859.88 97.14 o
7 9 0 38.02 43.59 37.35 o
-3 10 0 190.24 123.12 78.83 o
-2 10 0 422.78 539.40 96.09 o
-1 10 0 73.43 86.33 53.30 o
0 10 0 141.08 76.99 54.24 o
1 10 0 0.52 43.55 38.47 o
2 10 0 452.97 472.31 58.56 o
3 10 0 2467.22 2638.23 165.91 o
4 10 0 14.29 42.54 24.99 o
5 10 0 1728.17 1625.40 86.65 o
6 10 0 391.42 240.78 88.96 o
0 11 0 5122.68 6173.98 442.93 o
1 11 0 20.12 46.13 26.41 o
2 11 0 1779.42 1861.55 105.85 o
3 11 0 289.50 322.74 55.13 o
4 11 0 129.05 128.49 32.37 o
5 11 0 170.98 170.34 86.52 o
2 12 0 765.44 669.89 79.97 o
3 12 0 119.98 72.89 41.85 o
-2 -12 1 32.51 93.81 40.47 o
-5 -11 1 992.76 844.93 135.69 o
-4 -11 1 104.93 105.41 30.54 o
-3 -11 1 278.35 319.66 54.80 o
-2 -11 1 5206.78 5620.99 280.02 o
-1 -11 1 124.50 51.67 22.43 o
0 -11 1 4066.82 4585.82 347.59 o
1 -11 1 391.82 346.84 80.33 o
-6 -10 1 851.32 608.59 80.26 o
-5 -10 1 3069.28 3053.53 132.13 o
-4 -10 1 672.30 692.29 61.31 o
-3 -10 1 261.84 223.97 47.67 o
-2 -10 1 16.15 86.71 26.59 o
-1 -10 1 102.41 33.50 28.90 o
0 -10 1 0.98 73.92 29.93 o
1 -10 1 223.21 163.66 67.94 o
2 -10 1 1289.92 1455.66 157.65 o
-7 -9 1 534.82 393.76 132.13 o
-6 -9 1 868.23 754.87 163.85 o
-5 -9 1 1594.87 1594.20 82.13 o
-4 -9 1 1126.99 1034.17 65.24 o
-3 -9 1 9.44 58.74 22.72 o
-2 -9 1 1382.41 1308.79 94.40 o
-1 -9 1 1738.07 1719.51 76.17 o
0 -9 1 4.05 17.58 14.15 o
1 -9 1 1703.76 1831.17 76.86 o
2 -9 1 2.18 43.92 36.03 o
3 -9 1 198.36 326.94 76.57 o
4 -9 1 25.59 123.49 72.07 o
-7 -8 1 2.00 46.26 44.48 o
-6 -8 1 624.49 563.44 55.17 o
-5 -8 1 796.16 731.58 77.70 o
-4 -8 1 592.76 593.59 71.51 o
-3 -8 1 8.40 51.16 21.16 o
-2 -8 1 3820.89 3940.97 122.32 o
-1 -8 1 3240.74 3362.86 109.11 o
0 -8 1 4049.62 4530.05 148.87 o
1 -8 1 1195.81 1168.89 57.41 o
2 -8 1 1691.06 1981.92 137.38 o
3 -8 1 227.36 310.80 63.06 o
4 -8 1 83.03 50.67 31.53 o
5 -8 1 1182.79 873.10 113.36 o
-8 -7 1 121.90 24.02 41.29 o
-7 -7 1 883.40 859.15 73.93 o
-6 -7 1 5358.53 5657.15 158.11 o
-5 -7 1 2763.76 2915.57 118.99 o
-4 -7 1 6458.43 6419.63 212.08 o
-3 -7 1 298.60 345.45 38.58 o
-2 -7 1 724.54 696.95 49.17 o
-1 -7 1 517.24 605.74 52.18 o
0 -7 1 234.88 236.99 54.43 o
1 -7 1 160.03 174.61 48.80 o
2 -7 1 3498.28 3745.43 125.17 o
3 -7 1 490.21 566.80 69.82 o
4 -7 1 5378.05 5076.04 210.20 o
5 -7 1 2798.55 3281.80 262.38 o
-8 -6 1 4.60 17.27 19.14 o
-7 -6 1 1989.28 1878.32 132.50 o
-6 -6 1 347.13 356.35 44.32 o
-5 -6 1 1793.45 1807.16 86.71 o
-4 -6 1 988.81 1015.55 125.00 o
-3 -6 1 9.47 17.76 5.94 o
-2 -6 1 7452.86 7461.15 122.58 o
-1 -6 1 5427.52 5306.95 159.53 o
0 -6 1 6672.55 6828.95 111.24 o
1 -6 1 2514.36 2571.66 87.08 o
2 -6 1 4093.02 4235.33 110.84 o
3 -6 1 676.21 524.52 38.54 o
4 -6 1 39.46 41.29 35.66 o
5 -6 1 700.79 668.90 95.34 o
6 -6 1 1065.99 864.46 108.48 o
-8 -5 1 1595.57 1609.56 128.75 o
-7 -5 1 0.78 44.29 33.03 o
-6 -5 1 0.00 2.36 14.52 o
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-3 -5 1 878.49 814.09 44.04 o
-2 -5 1 3.36 15.19 8.69 o
-1 -5 1 7235.80 7403.27 120.91 o
0 -5 1 281.82 205.66 30.78 o
1 -5 1 4066.14 4350.10 86.65 o
2 -5 1 835.42 873.50 39.96 o
3 -5 1 2447.94 2454.38 134.00 o
4 -5 1 853.53 815.87 67.13 o
5 -5 1 1920.19 2242.42 145.64 o
6 -5 1 440.92 530.39 76.57 o
7 -5 1 393.80 434.67 88.59 o
-8 -4 1 156.49 93.09 49.92 o
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-6 -4 1 9748.29 10033.84 405.02 o
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-4 -4 1 6529.15 6466.01 117.71 o
-3 -4 1 1526.68 1665.17 63.42 o
-2 -4 1 193.92 205.40 14.63 o
-1 -4 1 170.48 158.57 35.47 o
0 -4 1 5449.68 5581.38 90.37 o
1 -4 1 516.82 424.67 24.93 o
2 -4 1 3302.94 3065.25 69.10 o
3 -4 1 4660.09 4516.56 185.99 o
4 -4 1 4374.31 4277.50 97.22 o
5 -4 1 4627.57 4804.29 118.59 o
6 -4 1 407.02 477.84 69.82 o
7 -4 1 2.66 27.78 28.15 o
-8 -3 1 1323.45 1283.74 106.98 o
-7 -3 1 124.99 122.74 36.03 o
-6 -3 1 5020.68 5527.98 221.84 o
-5 -3 1 289.14 228.22 42.79 o
-4 -3 1 36.17 35.94 17.98 o
-3 -3 1 1861.58 1914.41 62.62 o
-2 -3 1 11176.78 11346.09 77.76 o
-1 -3 1 1837.27 1534.27 46.63 o
0 -3 1 40325.86 39201.30 182.88 o
1 -3 1 544.52 553.34 25.13 o
2 -3 1 1980.94 1676.11 48.05 o
3 -3 1 1103.46 925.45 41.47 o
4 -3 1 2592.39 2404.07 70.10 o
5 -3 1 654.26 554.71 70.57 o
6 -3 1 2309.43 2103.91 100.60 o
7 -3 1 887.85 766.87 87.08 o
-8 -2 1 329.43 245.49 67.19 o
-7 -2 1 1151.79 1027.75 90.84 o
-6 -2 1 62.12 36.41 15.39 o
-5 -2 1 1637.92 1734.18 92.71 o
-4 -2 1 1628.80 1653.10 95.34 o
-3 -2 1 24.45 15.15 11.24 o
-2 -2 1 5488.94 5356.09 102.66 o
-1 -2 1 23644.52 23803.66 110.13 o
0 -2 1 1153.43 1085.15 31.38 o
1 -2 1 13.29 17.88 5.73 o
2 -2 1 1253.10 971.36 34.70 o
3 -2 1 2692.46 2739.78 64.02 o
4 -2 1 14524.97 14434.63 156.48 o
5 -2 1 1753.44 1652.82 82.20 o
6 -2 1 775.09 751.34 48.76 o
7 -2 1 8.58 28.53 17.27 o
8 -2 1 257.31 262.00 63.81 o
-8 -1 1 514.74 413.28 83.71 o
-7 -1 1 226.52 185.05 34.16 o
-6 -1 1 7443.79 8124.37 282.65 o
-5 -1 1 818.68 814.91 66.06 o
-4 -1 1 11212.54 11561.20 237.23 o
-3 -1 1 2401.08 2508.55 91.59 o
-2 -1 1 350.96 329.54 22.25 o
-1 -1 1 153.90 121.22 7.08 o
1 -1 1 5589.62 5512.76 46.44 o
2 -1 1 520.49 462.86 22.41 o
3 -1 1 4875.27 4448.43 104.73 o
4 -1 1 1029.50 1130.59 64.94 o
5 -1 1 1884.03 1825.02 92.34 o
6 -1 1 755.30 883.03 75.08 o
7 -1 1 6.39 51.62 24.08 o
8 -1 1 2040.23 2005.19 186.93 o
-8 0 1 2677.89 2441.36 140.01 o
-7 0 1 173.90 117.11 39.79 o
-6 0 1 5414.01 5586.16 247.74 o
-5 0 1 3.65 15.01 17.27 o
-4 0 1 494.70 523.26 54.05 o
-3 0 1 10.39 4.13 10.51 o
-2 0 1 49931.80 51168.80 313.05 o
-1 0 1 398.57 369.36 23.27 o
1 0 1 4374.20 4758.44 35.17 o
2 0 1 2663.40 2480.40 58.93 o
3 0 1 91.19 139.64 21.40 o
4 0 1 1266.53 1081.80 64.19 o
5 0 1 503.60 523.63 48.05 o
6 0 1 1064.77 994.34 74.32 o
7 0 1 1590.47 1526.98 97.22 o
8 0 1 0.08 69.07 33.03 o
-8 1 1 0.63 37.93 21.69 o
-7 1 1 2928.80 3087.36 146.02 o
-6 1 1 74.55 80.70 33.78 o
-5 1 1 4011.99 4133.13 164.78 o
-4 1 1 4644.76 4987.83 134.38 o
-3 1 1 1237.73 1189.15 59.31 o
-2 1 1 10039.56 9228.69 133.25 o
-1 1 1 526.46 539.02 33.03 o
1 1 1 28.32 32.50 5.52 o
2 1 1 17193.30 17368.82 158.78 o
3 1 1 456.12 552.54 43.17 o
5 1 1 14.46 21.02 14.26 o
6 1 1 7919.38 8568.42 282.65 o
7 1 1 215.53 182.05 44.29 o
8 1 1 378.51 117.86 37.54 o
-8 2 1 6.33 38.29 34.91 o
-7 2 1 3582.51 3730.83 118.87 o
-6 2 1 1061.30 1074.51 63.85 o
-5 2 1 519.50 499.98 66.06 o
-3 2 1 4232.17 4371.35 105.48 o
-2 2 1 356.93 297.92 49.74 o
-1 2 1 12456.25 12040.21 113.92 o
0 2 1 676.42 672.45 25.88 o
1 2 1 3818.32 3806.06 61.56 o
2 2 1 58836.56 60044.80 477.84 o
3 2 1 1921.87 2242.68 148.08 o
4 2 1 5544.22 5549.00 151.27 o
5 2 1 152.80 137.76 34.91 o
6 2 1 2076.14 2003.69 114.86 o
7 2 1 24.63 24.40 16.52 o
8 2 1 5625.91 5814.76 209.08 o
9 2 1 130.13 58.18 37.16 o
-7 3 1 104.52 52.55 72.07 o
-6 3 1 2759.47 2679.62 95.99 o
-5 3 1 191.07 179.80 35.28 o
-4 3 1 1827.08 1701.17 66.27 o
-3 3 1 3860.68 3741.81 85.77 o
-2 3 1 2589.85 2346.12 60.26 o
-1 3 1 5657.48 5416.28 78.40 o
0 3 1 11492.84 10831.76 134.19 o
1 3 1 162.64 127.62 15.75 o
2 3 1 705.78 631.19 45.42 o
3 3 1 3906.21 4116.23 51.76 o
4 3 1 1.18 16.89 17.27 o
5 3 1 788.34 738.72 65.31 o
6 3 1 9.91 21.77 17.64 o
7 3 1 62.96 59.31 21.40 o
8 3 1 206.69 219.21 78.45 o
9 3 1 185.79 114.11 58.56 o
-7 4 1 1012.17 1204.92 142.26 o
-6 4 1 369.40 349.32 38.32 o
-5 4 1 1051.29 1070.06 57.40 o
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-3 4 1 544.73 544.58 46.55 o
-2 4 1 11024.52 11225.47 248.87 o
-1 4 1 3156.89 3235.46 71.51 o
0 4 1 11601.12 12010.17 333.14 o
1 4 1 345.59 314.44 22.69 o
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4 4 1 34663.96 36240.10 376.30 o
5 4 1 1245.66 1228.22 60.31 o
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7 4 1 60.51 64.19 38.66 o
8 4 1 107.64 43.54 23.65 o
9 4 1 132.12 105.48 72.82 o
-7 5 1 3724.64 4181.92 307.05 o
-6 5 1 121.71 72.82 55.18 o
-5 5 1 1750.14 1787.67 74.58 o
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-3 5 1 2362.20 2211.29 77.38 o
-2 5 1 329.03 332.28 27.79 o
-1 5 1 15004.08 15377.43 196.00 o
0 5 1 10861.77 11038.39 154.93 o
1 5 1 947.00 1014.87 41.73 o
2 5 1 16228.50 17014.65 206.73 o
3 5 1 7866.64 8476.67 138.32 o
4 5 1 4514.70 4551.24 105.88 o
5 5 1 421.51 397.08 39.01 o
6 5 1 1224.03 1231.19 105.48 o
7 5 1 395.91 304.80 62.69 o
8 5 1 4763.27 5368.07 220.71 o
-6 6 1 146.56 31.16 42.04 o
-5 6 1 582.24 612.22 85.96 o
-4 6 1 941.11 959.53 97.78 o
-3 6 1 7279.34 7721.95 189.37 o
-2 6 1 205.99 166.42 24.80 o
-1 6 1 6942.03 6928.55 132.05 o
0 6 1 469.08 458.47 49.17 o
1 6 1 368.28 330.01 73.38 o
2 6 1 1889.09 1832.60 97.78 o
3 6 1 13271.52 13608.09 203.97 o
4 6 1 925.79 912.41 78.64 o
5 6 1 168.47 207.02 31.32 o
6 6 1 1055.56 994.16 66.91 o
7 6 1 147.25 112.23 66.06 o
8 6 1 806.31 825.05 108.86 o
-5 7 1 311.87 304.80 65.69 o
-4 7 1 352.98 411.40 70.57 o
-3 7 1 418.02 305.77 33.41 o
-2 7 1 1136.08 1146.69 76.01 o
-1 7 1 215.33 249.09 77.70 o
0 7 1 408.79 437.96 38.70 o
1 7 1 1543.33 1565.09 64.24 o
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