#------------------------------------------------------------------------------
#$Date: 2016-04-03 00:14:46 +0300 (Sun, 03 Apr 2016) $
#$Revision: 180987 $
#$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/67/2206789.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_2206789_Fobs
loop_
_publ_author_name
'Shen, Xiao-Ping'
'Yuan, Ai-Hua'
_publ_section_title
;
Bis[4-benzoyl-5-methyl-2-phenyl-2H-pyrazol-3(4H)-onato-\k^2^O,O']bis(N,N-dimethylformamide-\kO)cadmium(II)
;
_journal_coeditor_code SJ6124
_journal_issue 9
_journal_name_full 'Acta Crystallographica Section E'
_journal_page_first m1714
_journal_page_last m1716
_journal_volume 61
_journal_year 2005
_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 90.981
_cell_angle_gamma 90.000
_cell_length_a 10.4835
_cell_length_b 9.4768
_cell_length_c 18.6598
_exptl_crystal_F_000 836.00
_reflns_d_resolution_high 0.7701
_cod_data_source_file sj6124Isup2.hkl
_cod_data_source_block I
#BEGIN Tags that were not found in dictionaries:
_shelx_title ' _031016b'
_shelx_refln_list_code 4
_shelx_f_calc_maximum 150.43
_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 16.59 -5.00 10.35 o
4 0 0 2732.61 2577.18 40.30 o
6 0 0 4436.11 4513.62 69.74 o
8 0 0 1249.77 1184.99 34.15 o
10 0 0 273.02 217.70 36.64 o
12 0 0 1104.20 914.45 58.52 o
3 1 0 6683.06 6673.47 40.54 o
4 1 0 83.57 111.02 8.52 o
5 1 0 2397.01 2084.12 23.55 o
6 1 0 1122.96 1246.73 21.13 o
7 1 0 5878.67 6116.38 69.09 o
8 1 0 120.65 111.83 12.96 o
9 1 0 1834.01 1788.72 34.84 o
10 1 0 115.51 96.82 13.13 o
11 1 0 522.09 615.71 48.93 o
12 1 0 312.63 365.89 47.13 o
13 1 0 1480.05 1421.14 87.85 o
0 2 0 5.54 28.82 15.27 o
1 2 0 19386.30 19160.84 165.90 o
2 2 0 3788.37 3693.43 28.12 o
3 2 0 4387.37 4436.09 33.21 o
4 2 0 3002.92 2790.00 26.35 o
5 2 0 164.23 136.68 9.37 o
6 2 0 4021.19 4019.18 38.71 o
7 2 0 63.89 82.18 12.08 o
8 2 0 2997.94 2958.43 51.23 o
9 2 0 83.40 73.99 14.40 o
10 2 0 3519.08 3553.94 115.89 o
11 2 0 90.04 88.49 17.89 o
12 2 0 597.06 648.55 39.37 o
13 2 0 40.28 49.34 20.55 o
1 3 0 6248.78 5945.03 47.79 o
2 3 0 4480.26 4516.46 40.28 o
3 3 0 1980.48 1693.23 28.15 o
4 3 0 60.53 51.14 7.89 o
5 3 0 7898.24 8366.94 66.34 o
6 3 0 1054.97 1117.27 21.46 o
7 3 0 2137.99 2238.77 31.65 o
8 3 0 389.66 420.39 17.71 o
9 3 0 1611.01 1554.75 37.34 o
10 3 0 94.89 95.18 21.97 o
11 3 0 347.48 439.95 42.73 o
12 3 0 542.38 475.75 47.49 o
13 3 0 854.54 813.76 56.61 o
0 4 0 15850.49 15789.62 222.15 o
1 4 0 128.23 143.45 10.18 o
2 4 0 5812.72 5956.33 41.96 o
3 4 0 96.72 103.15 13.37 o
4 4 0 1329.76 1276.97 20.10 o
5 4 0 60.94 60.05 9.20 o
6 4 0 3171.10 3303.62 41.60 o
7 4 0 158.80 196.79 14.09 o
8 4 0 3703.70 3617.39 47.57 o
9 4 0 95.80 103.86 13.83 o
10 4 0 450.94 473.63 25.98 o
11 4 0 18.40 128.70 40.53 o
12 4 0 282.72 313.21 47.73 o
1 5 0 784.81 722.41 13.02 o
2 5 0 7.38 50.03 9.98 o
3 5 0 2651.91 2611.80 28.59 o
4 5 0 63.38 101.01 9.80 o
5 5 0 3556.16 3561.31 39.99 o
6 5 0 0.46 57.82 15.16 o
7 5 0 600.04 692.22 32.61 o
8 5 0 101.64 130.84 14.51 o
9 5 0 1906.42 1911.57 66.97 o
10 5 0 2.13 52.04 23.06 o
11 5 0 2227.31 2060.51 51.43 o
12 5 0 30.70 102.72 24.45 o
0 6 0 2280.31 2215.39 40.10 o
1 6 0 364.85 412.36 14.58 o
2 6 0 4980.66 5058.41 40.35 o
3 6 0 4.25 53.51 20.51 o
4 6 0 1363.55 1357.39 34.46 o
5 6 0 21.97 67.06 14.05 o
6 6 0 664.55 671.69 21.34 o
7 6 0 0.08 41.68 16.47 o
8 6 0 1475.53 1602.91 48.51 o
9 6 0 239.61 230.98 18.92 o
10 6 0 551.77 589.38 31.86 o
11 6 0 48.58 81.47 27.01 o
1 7 0 3288.04 3338.17 42.30 o
2 7 0 144.62 141.47 10.44 o
3 7 0 841.26 809.21 34.47 o
4 7 0 113.02 113.44 12.23 o
5 7 0 3135.04 3079.59 36.55 o
6 7 0 52.48 94.70 16.16 o
7 7 0 1575.00 1570.77 35.05 o
8 7 0 31.31 51.94 11.24 o
9 7 0 442.75 459.16 36.18 o
10 7 0 0.01 89.69 31.52 o
11 7 0 197.03 122.67 27.94 o
0 8 0 4029.62 3897.20 42.44 o
1 8 0 708.29 710.64 19.61 o
2 8 0 1749.06 1762.25 23.97 o
3 8 0 110.56 108.36 14.06 o
4 8 0 835.74 823.18 18.60 o
5 8 0 134.45 152.67 15.60 o
6 8 0 1115.83 1116.71 35.35 o
7 8 0 93.22 124.88 25.38 o
8 8 0 662.11 757.38 40.84 o
9 8 0 18.41 50.55 17.21 o
10 8 0 535.11 392.82 88.14 o
1 9 0 445.93 464.06 20.67 o
2 9 0 22.47 49.73 10.30 o
3 9 0 2068.86 2054.37 34.61 o
4 9 0 177.28 176.46 12.35 o
5 9 0 473.31 514.10 22.28 o
6 9 0 64.86 67.75 20.01 o
7 9 0 535.84 538.03 35.78 o
8 9 0 25.39 59.85 20.79 o
9 9 0 626.70 478.64 80.25 o
0 10 0 2534.51 2411.71 143.77 o
1 10 0 101.88 113.12 22.42 o
2 10 0 394.30 452.76 74.64 o
3 10 0 2.20 91.14 40.14 o
4 10 0 444.61 482.25 33.18 o
5 10 0 92.89 60.20 19.46 o
6 10 0 803.04 765.10 84.62 o
7 10 0 44.24 70.00 31.13 o
1 11 0 473.14 497.94 41.88 o
2 11 0 12.85 59.96 43.51 o
3 11 0 455.73 400.77 43.58 o
4 11 0 0.09 49.95 32.14 o
5 11 0 952.89 847.48 63.96 o
6 11 0 23.15 57.57 54.93 o
0 12 0 732.58 824.54 85.19 o
1 12 0 0.71 37.13 46.24 o
2 12 0 354.52 355.36 47.36 o
3 12 0 30.04 3.58 63.94 o
-13 0 1 1466.74 1517.95 71.33 o
-11 0 1 400.41 466.69 74.41 o
-9 0 1 3484.32 3439.51 139.51 o
-7 0 1 7083.00 7354.20 105.08 o
-5 0 1 2107.47 1968.50 49.72 o
-3 0 1 293.78 303.68 23.00 o
3 0 1 205.59 282.20 29.63 o
5 0 1 956.93 934.78 24.37 o
7 0 1 7058.23 7368.41 122.77 o
9 0 1 437.37 434.17 31.90 o
11 0 1 3317.58 3290.34 105.12 o
13 0 1 1128.60 1160.31 67.42 o
-13 1 1 49.59 110.41 29.84 o
-12 1 1 1296.85 1292.40 63.33 o
-11 1 1 229.80 239.19 22.52 o
-10 1 1 148.10 201.49 18.32 o
-9 1 1 141.06 116.38 13.39 o
-8 1 1 3400.08 3310.00 38.28 o
-7 1 1 106.70 127.13 14.48 o
-6 1 1 6209.87 6354.53 60.45 o
-5 1 1 181.41 223.98 15.57 o
-4 1 1 7211.10 6956.30 53.44 o
-3 1 1 444.18 469.26 12.64 o
-2 1 1 17781.99 17254.32 260.26 o
-1 1 1 3937.66 4039.95 25.47 o
1 1 1 1153.24 1168.22 11.00 o
2 1 1 603.27 553.06 12.21 o
3 1 1 1056.66 1140.22 16.25 o
4 1 1 837.47 705.17 15.46 o
5 1 1 352.43 345.98 12.85 o
6 1 1 1470.38 1344.05 22.71 o
7 1 1 13.33 51.47 15.78 o
8 1 1 3477.47 3473.74 42.14 o
9 1 1 326.89 350.58 21.60 o
10 1 1 1013.57 977.23 37.48 o
11 1 1 1.80 20.62 45.52 o
12 1 1 915.22 899.75 41.05 o
13 1 1 76.86 69.83 28.35 o
-13 2 1 417.05 364.60 31.43 o
-12 2 1 53.13 106.41 24.93 o
-11 2 1 527.76 577.09 43.25 o
-10 2 1 0.06 33.47 23.84 o
-9 2 1 66.35 101.50 26.51 o
-8 2 1 149.44 156.12 19.01 o
-7 2 1 5865.45 6024.89 53.92 o
-6 2 1 379.26 404.55 14.36 o
-5 2 1 3101.15 3050.63 31.91 o
-4 2 1 0.75 39.87 11.60 o
-3 2 1 2041.31 1877.31 20.02 o
-2 2 1 1725.21 1863.01 43.70 o
-1 2 1 5414.61 5380.31 40.04 o
0 2 1 6375.04 6314.95 58.46 o
2 2 1 1184.83 1276.06 17.23 o
3 2 1 6508.99 6289.77 60.96 o
4 2 1 4.25 16.28 13.54 o
5 2 1 9068.19 9438.00 95.40 o
6 2 1 61.60 106.24 19.98 o
7 2 1 4212.23 4159.65 57.17 o
8 2 1 1244.90 1262.81 24.93 o
9 2 1 1936.62 1908.78 36.72 o
10 2 1 2.13 70.19 24.19 o
11 2 1 85.43 156.12 31.84 o
12 2 1 0.92 65.32 25.10 o
13 2 1 743.43 637.31 37.02 o
-13 3 1 24.84 114.49 40.65 o
-12 3 1 1169.22 1222.53 51.78 o
-11 3 1 156.50 170.41 23.29 o
-10 3 1 2547.41 2611.69 49.44 o
-9 3 1 216.19 196.65 18.48 o
-8 3 1 2584.69 2459.64 33.99 o
-7 3 1 245.02 224.50 14.36 o
-6 3 1 2700.82 2711.20 34.81 o
-5 3 1 127.70 152.40 10.63 o
-4 3 1 3443.67 3355.69 32.00 o
-3 3 1 129.47 138.02 8.78 o
-2 3 1 3630.17 3448.60 30.12 o
-1 3 1 1622.11 1615.74 16.44 o
0 3 1 144.27 193.42 7.25 o
1 3 1 1475.12 1584.39 28.24 o
2 3 1 18426.62 18604.69 164.53 o
3 3 1 281.61 326.55 11.12 o
4 3 1 1506.29 1441.96 21.76 o
5 3 1 0.30 49.36 14.91 o
6 3 1 4033.08 4156.00 46.61 o
7 3 1 99.51 130.76 12.84 o
8 3 1 3000.86 2948.59 39.07 o
9 3 1 3.27 38.68 19.68 o
10 3 1 1161.26 1162.33 34.33 o
11 3 1 50.24 81.01 26.04 o
12 3 1 295.43 339.13 32.87 o
13 3 1 34.67 79.40 41.43 o
-12 4 1 11.48 41.62 26.24 o
-11 4 1 1066.92 1039.15 45.47 o
-10 4 1 30.50 60.70 15.37 o
-9 4 1 1174.04 1163.22 34.44 o
-8 4 1 270.44 280.43 20.02 o
-7 4 1 1817.72 1805.31 26.69 o
-6 4 1 44.99 81.10 19.83 o
-5 4 1 2764.78 2829.36 34.23 o
-4 4 1 100.31 123.97 9.35 o
-3 4 1 600.42 517.11 14.69 o
-2 4 1 280.06 335.51 10.46 o
-1 4 1 3045.95 3043.58 25.20 o
0 4 1 29.96 31.72 15.20 o
1 4 1 6640.98 6455.35 36.87 o
2 4 1 5259.60 5516.48 37.64 o
3 4 1 5290.01 5412.42 47.22 o
4 4 1 630.02 584.97 15.70 o
5 4 1 1937.40 1898.63 24.95 o
6 4 1 4.54 68.74 14.96 o
7 4 1 1454.10 1413.10 25.28 o
8 4 1 93.82 87.77 15.84 o
9 4 1 1428.77 1455.07 31.21 o
10 4 1 0.00 56.02 23.09 o
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12 4 1 132.26 152.40 23.38 o
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-11 5 1 0.31 42.88 22.47 o
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-8 5 1 361.05 369.81 19.42 o
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-6 5 1 1389.70 1375.33 24.49 o
-5 5 1 159.12 246.43 14.73 o
-4 5 1 3342.76 3391.86 45.45 o
-3 5 1 14.61 55.94 14.59 o
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-1 5 1 363.69 439.46 11.43 o
0 5 1 5262.11 5258.05 43.96 o
1 5 1 156.37 181.47 8.30 o
2 5 1 11730.57 11762.57 102.90 o
3 5 1 36.12 51.60 8.00 o
4 5 1 1203.25 1223.31 20.04 o
5 5 1 45.83 97.03 15.26 o
6 5 1 1366.81 1493.99 30.00 o
7 5 1 41.59 65.86 25.93 o
8 5 1 1421.53 1360.42 29.31 o
9 5 1 77.55 61.40 13.45 o
10 5 1 715.21 679.09 35.08 o
11 5 1 0.00 44.58 47.57 o
12 5 1 192.59 115.96 22.22 o
-11 6 1 469.04 449.93 36.29 o
-10 6 1 16.71 74.36 26.76 o
-9 6 1 779.27 749.31 34.41 o
-8 6 1 21.89 50.34 14.49 o
-7 6 1 3104.11 2996.56 37.90 o
-6 6 1 23.25 84.68 14.92 o
-5 6 1 1655.71 1708.15 30.32 o
-4 6 1 475.76 583.17 17.32 o
-3 6 1 1627.63 1656.66 21.83 o
-2 6 1 122.43 129.12 11.09 o
-1 6 1 2751.70 2753.54 34.96 o
0 6 1 67.54 84.27 7.93 o
1 6 1 1490.72 1367.87 18.81 o
2 6 1 6.23 52.42 9.66 o
3 6 1 4769.14 4733.68 62.03 o
4 6 1 238.13 268.15 12.91 o
5 6 1 1941.42 1925.83 36.29 o
6 6 1 109.51 135.96 14.32 o
7 6 1 2670.41 2770.84 54.07 o
8 6 1 15.91 50.69 15.73 o
9 6 1 1207.60 1206.25 49.18 o
10 6 1 0.10 72.73 29.19 o
11 6 1 663.69 608.74 36.21 o
-11 7 1 1.39 15.45 31.74 o
-10 7 1 1047.35 1011.01 38.05 o
-9 7 1 8.89 54.41 26.93 o
-8 7 1 1274.79 1306.94 38.94 o
-7 7 1 5.41 47.45 15.78 o
-6 7 1 2377.93 2425.34 35.90 o
-5 7 1 59.30 75.18 11.21 o
-4 7 1 3531.93 3538.77 37.71 o
-3 7 1 73.84 99.10 12.14 o
-2 7 1 1450.20 1417.56 21.63 o
-1 7 1 0.32 36.88 12.43 o
0 7 1 856.66 867.06 16.67 o
1 7 1 216.59 280.82 13.00 o
2 7 1 472.59 498.26 15.83 o
3 7 1 993.89 987.14 17.46 o
4 7 1 172.00 199.91 13.74 o
5 7 1 11.67 47.05 15.63 o
6 7 1 1870.98 1830.39 28.54 o
7 7 1 175.10 161.63 14.37 o
8 7 1 832.97 829.23 28.63 o
9 7 1 5.41 36.92 21.06 o
10 7 1 1297.82 1272.53 43.81 o
11 7 1 15.80 42.18 31.11 o
-10 8 1 135.35 122.61 36.71 o
-9 8 1 399.71 429.11 41.94 o
-8 8 1 0.00 91.12 30.39 o
-7 8 1 1049.16 1128.37 39.61 o
-6 8 1 0.93 27.96 16.77 o
-5 8 1 609.59 617.10 18.43 o
-4 8 1 78.54 88.19 16.90 o
-3 8 1 1401.66 1356.53 27.20 o
-2 8 1 196.22 204.09 13.48 o
-1 8 1 1497.62 1553.21 22.39 o
0 8 1 54.70 50.51 17.85 o
1 8 1 2430.88 2443.03 36.91 o
2 8 1 24.87 52.38 13.44 o
3 8 1 2639.68 2592.85 37.18 o
4 8 1 354.24 384.85 22.24 o
5 8 1 324.61 348.93 14.54 o
6 8 1 2.39 68.42 19.12 o
7 8 1 1250.56 1190.91 34.71 o
8 8 1 16.06 52.37 22.85 o
9 8 1 299.39 314.11 33.37 o
10 8 1 68.85 94.39 29.95 o
-9 9 1 0.02 30.14 38.40 o
-8 9 1 100.41 77.06 24.20 o
-7 9 1 3.55 79.70 30.63 o
-6 9 1 1094.61 1055.59 34.96 o
-5 9 1 31.88 51.92 18.75 o
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-3 9 1 50.49 71.64 10.01 o
-2 9 1 2066.51 1976.52 25.28 o
-1 9 1 56.94 79.49 25.34 o
0 9 1 2299.80 2212.88 32.11 o
1 9 1 0.05 27.12 21.74 o
2 9 1 1230.36 1207.94 33.25 o
3 9 1 30.51 69.06 20.59 o
4 9 1 947.24 934.37 55.75 o
5 9 1 76.78 61.58 13.45 o
6 9 1 694.41 634.50 41.77 o
7 9 1 22.78 77.25 30.00 o
8 9 1 571.44 519.92 66.65 o
9 9 1 2.38 46.33 36.43 o
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-5 10 1 538.00 497.75 66.05 o
-4 10 1 2.46 59.13 28.91 o
-3 10 1 431.01 409.61 33.15 o
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-1 10 1 605.72 630.52 29.96 o
0 10 1 6.55 118.45 42.02 o
1 10 1 1365.20 1241.19 124.67 o
2 10 1 74.11 84.23 18.22 o
3 10 1 468.44 454.96 33.19 o
4 10 1 19.89 64.77 18.95 o
5 10 1 932.92 883.80 128.80 o
6 10 1 226.50 204.62 31.59 o
7 10 1 907.59 764.36 97.46 o
-6 11 1 465.29 438.66 118.25 o
-5 11 1 128.81 103.73 46.39 o
-4 11 1 330.74 389.06 50.97 o
-3 11 1 0.38 20.40 59.82 o
-2 11 1 878.35 821.47 74.56 o
-1 11 1 0.01 45.41 35.33 o
0 11 1 315.45 373.48 44.57 o
1 11 1 25.41 44.44 31.14 o
2 11 1 592.52 687.92 70.66 o
3 11 1 0.65 90.58 78.74 o
4 11 1 376.19 223.27 50.29 o
5 11 1 11.49 90.94 38.86 o
6 11 1 509.46 435.66 44.40 o
-2 12 1 5.72 35.50 35.56 o
-1 12 1 443.29 444.79 46.28 o
0 12 1 0.44 66.95 46.33 o
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2 12 1 3.90 41.45 65.81 o
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-6 0 2 7445.97 7801.15 104.68 o
-4 0 2 75.67 53.83 9.52 o
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2 0 2 4781.40 4813.84 55.67 o
4 0 2 7079.49 7081.98 74.99 o
6 0 2 6644.98 6535.22 87.18 o
8 0 2 4294.06 4283.61 88.63 o
10 0 2 1706.17 1671.67 66.90 o
12 0 2 173.13 259.90 41.15 o
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-12 1 2 143.27 121.71 25.86 o
-11 1 2 484.55 560.29 28.85 o
-10 1 2 468.83 435.80 22.97 o
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-2 1 2 4.26 98.40 9.56 o
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0 1 2 777.82 775.63 9.38 o
1 1 2 13269.01 12889.83 156.83 o
2 1 2 115.85 242.14 20.73 o
3 1 2 10177.30 9857.86 69.22 o
4 1 2 1293.84 1320.19 18.82 o
5 1 2 1721.75 1586.24 22.57 o
6 1 2 45.36 71.23 12.41 o
7 1 2 2364.56 2384.32 30.28 o
8 1 2 97.56 106.33 12.13 o
9 1 2 2157.16 2086.95 63.10 o
10 1 2 140.43 142.91 19.86 o
11 1 2 1027.48 1001.07 41.42 o
12 1 2 4.02 102.58 35.96 o
13 1 2 724.00 756.40 50.52 o
-13 2 2 22.96 105.02 26.11 o
-12 2 2 1267.19 1165.44 43.19 o
-11 2 2 265.96 266.66 21.14 o
-10 2 2 1288.31 1330.42 30.05 o
-9 2 2 123.90 114.74 13.26 o
-8 2 2 6129.57 6183.09 84.47 o
-7 2 2 584.97 673.23 21.77 o
-6 2 2 5452.59 5689.69 49.05 o
-5 2 2 1381.02 1446.02 21.11 o
-4 2 2 5199.14 4924.42 45.25 o
-3 2 2 115.24 144.16 7.85 o
-2 2 2 41.73 134.87 13.51 o
-1 2 2 3549.00 3648.29 33.63 o
0 2 2 11117.82 10866.49 101.99 o
1 2 2 5725.80 5925.05 68.53 o
2 2 2 10013.90 10240.24 54.69 o
3 2 2 29.92 73.81 12.33 o
4 2 2 6440.35 6283.86 46.84 o
5 2 2 9.39 54.54 15.20 o
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8 2 2 2337.08 2430.14 50.85 o
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10 3 10 3.57 88.67 32.00 o
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1 2 22 7.72 91.78 28.03 o
2 2 22 349.84 353.82 30.58 o
3 2 22 0.03 78.35 31.07 o
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3 3 22 323.49 301.53 46.51 o
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1 0 23 460.51 449.87 76.48 o
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0 1 23 455.95 482.20 31.40 o
1 1 23 0.67 48.20 24.59 o
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3 1 23 3.31 60.71 37.53 o
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3 2 23 207.97 243.87 35.79 o
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1 3 23 25.06 54.38 19.11 o
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0 1 24 38.66 63.91 19.30 o
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