#------------------------------------------------------------------------------
#$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $
#$Revision: 26848 $
#$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/31/2203101.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_2203101_Fobs
loop_
_publ_author_name
'Xu, Hai-Zhen'
'Zhu, You-Quan'
'Zhang, Xin'
'Zhu, Hua-Ling'
_publ_section_title
;
 Bis(4-benzoyl-3-methyl-1-phenyl-1<i>H</i>-pyrazol-5-onato)diethanolcadmium(II)
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m96
_journal_page_last               m97
_journal_volume                  60
_journal_year                    2004
_space_group_IT_number           2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                106.791
_cell_angle_beta                 107.621
_cell_angle_gamma                104.581
_cell_length_a                   9.1305
_cell_length_b                   10.3214
_cell_length_c                   10.9043
_exptl_crystal_F_000             390.00
_reflns_d_resolution_high        0.8401
_[local]_cod_data_source_file    om6195Isup2.hkl
_[local]_cod_data_source_block   I
#BEGIN Tags that were not found in dictionaries:
_shelx_title                     ' 043002A in P-1'
_shelx_refln_list_code           4
_shelx_f_calc_maximum            157.74
_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 0 159.12 158.74 6.49 o
2 0 0 78.47 70.84 5.86 o
3 0 0 2542.43 2724.49 30.08 o
4 0 0 647.59 745.34 18.36 o
5 0 0 1353.36 1541.90 38.89 o
6 0 0 145.42 151.06 21.60 o
7 0 0 10.37 3.39 22.05 o
8 0 0 399.95 362.80 31.57 o
9 0 0 169.66 163.43 28.40 o
-9 1 0 38.80 43.65 20.84 o
-8 1 0 517.10 489.14 23.37 o
-7 1 0 5.02 15.90 11.10 o
-6 1 0 94.49 111.49 12.55 o
-5 1 0 1452.57 1449.01 27.96 o
-4 1 0 4232.29 4403.53 44.43 o
-3 1 0 780.11 870.86 16.71 o
-2 1 0 3857.48 3982.27 34.89 o
-1 1 0 1639.07 1675.79 22.35 o
0 1 0 8445.60 7828.09 66.16 o
1 1 0 32.81 30.66 6.04 o
2 1 0 763.83 783.44 21.90 o
3 1 0 4578.42 4933.33 96.74 o
4 1 0 160.81 123.23 9.91 o
5 1 0 873.34 816.31 55.13 o
6 1 0 89.52 79.85 12.16 o
7 1 0 479.20 504.02 33.38 o
8 1 0 255.52 247.86 29.60 o
9 1 0 180.03 169.16 30.06 o
-10 2 0 169.85 156.02 29.00 o
-9 2 0 98.21 112.86 17.62 o
-8 2 0 163.28 168.80 16.89 o
-7 2 0 55.14 32.90 12.15 o
-6 2 0 1329.29 1252.30 29.36 o
-5 2 0 255.24 225.85 13.29 o
-4 2 0 574.72 671.99 30.74 o
-3 2 0 1.83 -3.67 5.97 o
-2 2 0 7433.90 7318.20 54.45 o
-1 2 0 4890.03 5126.97 116.00 o
0 2 0 3662.91 3842.90 44.86 o
1 2 0 2597.98 2738.65 42.14 o
2 2 0 67.73 55.43 10.27 o
3 2 0 2995.51 3117.31 56.34 o
4 2 0 1001.34 1004.58 23.71 o
5 2 0 68.78 93.83 11.62 o
6 2 0 159.57 220.67 24.17 o
7 2 0 1250.87 1168.59 50.60 o
8 2 0 73.14 116.15 26.28 o
-10 3 0 212.13 170.73 21.25 o
-9 3 0 210.91 198.00 18.74 o
-8 3 0 12.04 13.16 12.51 o
-7 3 0 1117.31 1114.07 43.65 o
-6 3 0 2029.31 2190.23 38.92 o
-5 3 0 1.52 6.40 8.75 o
-4 3 0 1314.33 1206.76 24.29 o
-3 3 0 3153.86 3230.16 36.02 o
-2 3 0 921.05 935.06 43.95 o
-1 3 0 24883.15 24179.35 172.79 o
0 3 0 1194.47 1342.29 30.51 o
1 3 0 71.59 60.57 10.72 o
2 3 0 585.30 593.28 24.92 o
3 3 0 177.15 137.14 16.46 o
4 3 0 306.56 335.61 24.47 o
5 3 0 33.45 25.83 16.77 o
6 3 0 202.00 208.89 25.07 o
7 3 0 422.21 406.30 33.83 o
8 3 0 57.70 90.02 27.34 o
-10 4 0 11.93 21.08 17.35 o
-9 4 0 221.24 222.73 19.75 o
-8 4 0 318.97 341.68 21.09 o
-7 4 0 883.30 891.78 42.74 o
-6 4 0 399.08 357.61 18.23 o
-5 4 0 2105.71 2080.75 37.91 o
-4 4 0 1229.21 1172.62 25.90 o
-3 4 0 2657.11 2720.34 35.88 o
-2 4 0 267.13 305.41 12.55 o
-1 4 0 1974.84 1793.90 37.91 o
0 4 0 2.02 -7.85 7.85 o
1 4 0 743.25 664.73 26.58 o
2 4 0 1557.97 1558.73 43.05 o
3 4 0 3.10 0.91 12.23 o
4 4 0 186.92 179.44 21.60 o
5 4 0 156.65 176.87 24.32 o
6 4 0 350.75 337.12 31.87 o
7 4 0 50.26 30.81 24.77 o
-10 5 0 1.60 -2.30 17.14 o
-9 5 0 256.80 241.72 21.09 o
-8 5 0 314.23 314.46 33.61 o
-7 5 0 184.52 178.92 16.80 o
-6 5 0 81.97 83.75 18.96 o
-5 5 0 1476.66 1512.62 31.97 o
-4 5 0 304.04 306.75 15.35 o
-3 5 0 2219.03 2103.71 33.96 o
-2 5 0 1287.78 1239.28 36.25 o
-1 5 0 307.07 302.68 19.64 o
0 5 0 2134.28 2205.63 50.30 o
1 5 0 791.68 799.00 32.02 o
2 5 0 759.52 777.85 35.65 o
3 5 0 481.35 508.85 32.17 o
4 5 0 241.11 251.93 26.73 o
5 5 0 229.83 259.03 26.43 o
6 5 0 486.58 467.01 37.46 o
7 5 0 17.47 45.61 27.64 o
-10 6 0 176.73 178.44 22.59 o
-9 6 0 71.26 60.78 17.06 o
-8 6 0 244.23 272.82 20.58 o
-7 6 0 210.63 194.24 18.50 o
-6 6 0 37.70 28.53 12.53 o
-5 6 0 444.18 409.51 19.80 o
-4 6 0 362.81 419.13 19.20 o
-3 6 0 125.68 123.25 16.61 o
-2 6 0 1753.48 1654.34 46.97 o
-1 6 0 23.00 14.65 11.78 o
0 6 0 670.86 715.32 33.08 o
1 6 0 267.99 272.48 25.07 o
2 6 0 201.07 177.02 20.69 o
3 6 0 559.01 582.86 37.16 o
4 6 0 96.88 127.48 24.92 o
5 6 0 161.37 174.45 29.30 o
6 6 0 208.96 238.94 34.59 o
-10 7 0 248.67 247.49 24.02 o
-9 7 0 89.77 97.78 18.48 o
-8 7 0 203.29 197.29 19.20 o
-7 7 0 99.60 110.28 15.76 o
-6 7 0 479.84 440.56 22.24 o
-5 7 0 247.00 311.83 18.95 o
-4 7 0 112.04 102.25 19.48 o
-3 7 0 5.52 -1.96 15.56 o
-2 7 0 215.34 251.93 24.17 o
-1 7 0 69.61 55.88 17.22 o
0 7 0 99.98 122.95 20.54 o
1 7 0 265.81 238.79 24.47 o
2 7 0 51.14 67.36 19.94 o
3 7 0 108.94 129.74 23.56 o
4 7 0 54.70 66.00 25.83 o
5 7 0 199.79 173.85 32.47 o
-9 8 0 130.54 117.09 19.74 o
-8 8 0 47.24 64.68 17.36 o
-7 8 0 100.93 110.44 16.87 o
-6 8 0 569.92 550.54 34.44 o
-5 8 0 43.07 50.30 19.94 o
-4 8 0 164.52 162.37 23.41 o
-3 8 0 286.11 317.79 27.79 o
-2 8 0 4.11 7.85 17.82 o
-1 8 0 345.24 289.85 27.34 o
0 8 0 74.25 87.15 23.11 o
1 8 0 161.98 178.98 26.89 o
2 8 0 115.26 65.40 23.41 o
3 8 0 17.65 19.18 25.53 o
4 8 0 86.74 70.69 29.15 o
-9 9 0 67.66 87.00 20.77 o
-8 9 0 42.98 63.59 24.47 o
-7 9 0 98.14 103.61 25.37 o
-6 9 0 122.94 143.94 30.06 o
-5 9 0 41.10 19.79 19.64 o
-4 9 0 136.41 126.12 23.11 o
-3 9 0 408.40 370.35 30.81 o
-2 9 0 2.84 5.44 20.69 o
-1 9 0 260.06 259.03 29.15 o
0 9 0 147.71 123.55 25.37 o
1 9 0 49.59 31.42 23.11 o
2 9 0 101.94 153.46 30.51 o
3 9 0 11.98 -12.08 27.04 o
-8 10 0 30.73 28.24 26.58 o
-7 10 0 56.45 46.22 25.53 o
-6 10 0 14.11 22.50 22.05 o
-5 10 0 38.35 21.45 20.99 o
-4 10 0 27.44 14.80 20.99 o
-3 10 0 42.47 76.12 23.26 o
-2 10 0 89.87 46.22 24.77 o
-1 10 0 87.53 71.74 25.07 o
0 10 0 83.10 112.83 26.73 o
1 10 0 17.84 16.77 28.40 o
-7 11 0 38.73 44.56 31.11 o
-6 11 0 3.07 7.70 26.43 o
-5 11 0 25.47 -12.23 23.56 o
-4 11 0 20.15 11.48 24.62 o
-3 11 0 0.08 25.98 24.77 o
-2 11 0 122.33 121.74 29.45 o
-1 11 0 6.35 6.19 26.28 o
0 -11 1 38.87 66.91 27.94 o
1 -11 1 8.51 26.13 27.19 o
2 -11 1 33.02 22.35 25.83 o
3 -11 1 93.59 86.24 27.34 o
4 -11 1 48.02 62.68 25.53 o
5 -11 1 6.07 -3.47 23.11 o
6 -11 1 16.80 12.99 24.17 o
7 -11 1 16.52 37.91 27.49 o
-2 -10 1 64.74 97.27 30.51 o
-1 -10 1 86.75 70.69 27.19 o
0 -10 1 35.62 73.41 26.58 o
1 -10 1 89.01 49.54 24.32 o
2 -10 1 131.91 163.43 27.34 o
3 -10 1 144.29 156.78 27.79 o
4 -10 1 102.06 81.11 23.56 o
5 -10 1 18.26 29.60 22.50 o
6 -10 1 109.27 68.57 26.58 o
7 -10 1 45.87 1.36 22.66 o
8 -10 1 7.24 -15.56 24.62 o
-3 -9 1 33.74 -5.74 25.98 o
-2 -9 1 171.26 207.23 30.36 o
-1 -9 1 62.77 87.30 26.43 o
0 -9 1 59.73 77.03 22.35 o
1 -9 1 293.15 238.64 27.64 o
2 -9 1 140.43 129.44 22.20 o
3 -9 1 176.13 192.73 27.64 o
4 -9 1 139.02 152.25 24.17 o
5 -9 1 43.83 50.30 20.54 o
6 -9 1 131.78 132.61 24.47 o
7 -9 1 140.41 139.41 25.07 o
8 -9 1 35.12 81.71 27.04 o
9 -9 1 83.54 94.25 29.45 o
-4 -8 1 94.90 84.28 30.21 o
-3 -8 1 95.40 99.38 25.98 o
-2 -8 1 71.21 76.58 22.81 o
-1 -8 1 77.65 66.91 20.99 o
0 -8 1 126.98 126.87 22.96 o
1 -8 1 197.68 215.99 24.47 o
2 -8 1 118.97 117.36 21.60 o
3 -8 1 225.93 243.78 25.83 o
4 -8 1 73.47 42.44 19.48 o
5 -8 1 42.18 49.69 19.18 o
6 -8 1 114.34 117.66 22.20 o
7 -8 1 212.39 187.44 26.28 o
8 -8 1 108.03 92.19 18.05 o
9 -8 1 43.70 43.01 18.35 o
-5 -7 1 207.84 257.37 33.08 o
-4 -7 1 100.90 107.54 24.17 o
-3 -7 1 186.71 216.89 26.58 o
-2 -7 1 240.20 254.65 27.34 o
-1 -7 1 346.36 341.20 26.89 o
0 -7 1 248.60 188.04 22.35 o
1 -7 1 22.76 30.81 16.01 o
2 -7 1 333.49 311.29 25.37 o
3 -7 1 317.89 310.08 25.22 o
4 -7 1 4.66 22.05 16.92 o
5 -7 1 199.39 201.79 23.86 o
6 -7 1 302.78 292.61 18.61 o
7 -7 1 51.14 51.88 14.73 o
8 -7 1 146.55 155.53 19.22 o
9 -7 1 54.91 62.76 17.73 o
-6 -6 1 251.42 259.34 33.38 o
-5 -6 1 298.58 323.83 32.17 o
-4 -6 1 195.07 222.63 25.37 o
-3 -6 1 681.32 649.92 36.25 o
-2 -6 1 746.15 725.29 35.80 o
-1 -6 1 644.03 651.43 31.72 o
0 -6 1 687.16 755.20 34.29 o
1 -6 1 432.31 420.04 24.47 o
2 -6 1 1049.11 1083.86 36.55 o
3 -6 1 8.38 1.06 12.23 o
4 -6 1 18.59 39.27 15.10 o
5 -6 1 869.86 839.83 26.49 o
6 -6 1 327.87 343.57 19.90 o
7 -6 1 54.39 76.66 14.84 o
8 -6 1 184.28 176.86 18.80 o
9 -6 1 116.33 134.54 18.63 o
-7 -5 1 53.91 93.19 25.98 o
-6 -5 1 481.97 532.72 37.76 o
-5 -5 1 179.32 154.36 24.17 o
-4 -5 1 325.63 320.96 27.94 o
-3 -5 1 762.46 820.15 37.16 o
-2 -5 1 469.22 452.97 25.53 o
-1 -5 1 336.18 319.75 21.45 o
0 -5 1 1347.21 1457.08 40.78 o
1 -5 1 1732.11 1614.92 40.78 o
2 -5 1 630.83 607.18 27.04 o
3 -5 1 91.64 72.35 14.65 o
4 -5 1 693.04 728.36 13.81 o
5 -5 1 970.27 967.79 35.57 o
6 -5 1 543.97 541.55 22.79 o
7 -5 1 414.06 401.55 21.94 o
8 -5 1 82.54 79.18 15.59 o
9 -5 1 384.36 390.34 25.52 o
10 -5 1 143.38 157.79 22.09 o
-8 -4 1 58.23 93.49 28.55 o
-7 -4 1 215.09 214.63 29.45 o
-6 -4 1 257.47 287.13 28.70 o
-5 -4 1 103.70 80.50 18.88 o
-4 -4 1 599.92 667.44 34.89 o
-3 -4 1 370.62 347.09 22.96 o
-2 -4 1 79.18 45.46 12.69 o
-1 -4 1 385.05 335.46 19.03 o
0 -4 1 47.56 41.38 10.72 o
1 -4 1 739.62 797.64 26.73 o
2 -4 1 1327.86 1335.64 34.59 o
3 -4 1 1332.21 1275.02 16.34 o
4 -4 1 1999.66 2062.94 33.96 o
5 -4 1 1664.80 1624.82 32.79 o
6 -4 1 440.13 465.85 21.14 o
7 -4 1 421.47 449.20 21.79 o
8 -4 1 312.42 315.64 21.20 o
9 -4 1 362.39 347.40 23.10 o
10 -4 1 75.24 71.91 18.06 o
-8 -3 1 69.19 53.32 24.17 o
-7 -3 1 611.59 645.24 39.12 o
-6 -3 1 329.05 363.40 28.55 o
-5 -3 1 622.93 658.84 32.62 o
-4 -3 1 589.95 608.39 28.70 o
-3 -3 1 144.51 122.04 14.80 o
-2 -3 1 1391.17 1352.26 33.38 o
-1 -3 1 1552.98 1572.32 31.72 o
0 -3 1 2.01 6.80 8.91 o
1 -3 1 1282.95 1321.14 29.30 o
2 -3 1 10.94 18.95 6.89 o
3 -3 1 303.84 286.88 12.28 o
4 -3 1 4817.99 5106.36 67.29 o
5 -3 1 848.14 886.85 23.86 o
6 -3 1 83.63 72.43 12.01 o
7 -3 1 596.04 582.57 24.02 o
8 -3 1 623.53 574.76 25.72 o
9 -3 1 73.44 71.29 24.47 o
-9 -2 1 211.84 151.49 31.57 o
-8 -2 1 164.24 192.42 27.49 o
-7 -2 1 1118.57 1204.24 49.24 o
-6 -2 1 696.58 725.83 23.71 o
-5 -2 1 682.52 722.27 21.10 o
-4 -2 1 411.42 358.12 21.45 o
-3 -2 1 1027.34 1002.15 29.00 o
-2 -2 1 1413.32 1384.28 29.60 o
-1 -2 1 598.76 545.56 16.77 o
0 -2 1 3436.97 3204.61 37.76 o
1 -2 1 37.13 33.98 8.61 o
2 -2 1 210.25 220.22 9.72 o
3 -2 1 2896.52 3026.50 34.09 o
4 -2 1 1786.86 1772.71 46.52 o
5 -2 1 59.57 32.79 9.61 o
6 -2 1 782.23 760.64 23.62 o
7 -2 1 210.28 228.67 16.55 o
8 -2 1 340.17 333.96 21.13 o
9 -2 1 88.77 79.45 24.02 o
-9 -1 1 71.06 112.22 27.19 o
-8 -1 1 558.18 546.76 36.55 o
-7 -1 1 716.57 716.50 24.78 o
-6 -1 1 177.80 130.33 18.35 o
-5 -1 1 518.49 492.54 17.31 o
-4 -1 1 1333.21 1350.55 24.19 o
-3 -1 1 1235.76 1258.61 29.45 o
-2 -1 1 876.08 772.42 19.03 o
-1 -1 1 140.94 113.88 6.34 o
0 -1 1 4639.16 4345.87 42.44 o
1 -1 1 3719.05 3702.44 41.23 o
2 -1 1 13586.86 13356.33 98.78 o
3 -1 1 4075.00 4306.80 29.66 o
4 -1 1 250.70 213.88 11.29 o
5 -1 1 513.29 544.40 18.02 o
6 -1 1 702.61 745.11 27.87 o
7 -1 1 71.85 71.38 19.11 o
8 -1 1 128.42 105.88 23.41 o
9 -1 1 58.51 40.18 23.26 o
-9 0 1 37.48 24.32 20.99 o
-8 0 1 1024.73 964.64 30.09 o
-7 0 1 63.04 68.43 20.16 o
-6 0 1 110.70 128.73 12.60 o
-5 0 1 378.91 379.16 15.16 o
-4 0 1 447.63 469.06 14.63 o
-3 0 1 3892.61 4102.17 36.67 o
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-1 0 1 67.89 65.10 3.02 o
1 0 1 5159.60 5145.02 51.96 o
2 0 1 3316.33 3432.54 33.53 o
3 0 1 4117.01 4724.39 41.81 o
4 0 1 838.67 875.56 19.96 o
5 0 1 567.96 549.52 18.76 o
6 0 1 306.68 297.05 16.79 o
7 0 1 415.95 411.43 31.11 o
8 0 1 47.45 41.69 21.75 o
9 0 1 72.29 76.43 24.92 o
-10 1 1 180.41 203.00 29.45 o
-9 1 1 249.98 238.09 19.86 o
-8 1 1 612.64 649.84 35.27 o
-7 1 1 52.64 58.15 18.88 o
-6 1 1 242.41 242.01 10.59 o
-5 1 1 1.35 2.41 5.55 o
-4 1 1 1586.09 1513.25 23.79 o
-3 1 1 1419.68 1548.04 21.51 o
-2 1 1 315.60 347.67 8.82 o
-1 1 1 3196.19 2891.20 30.96 o
0 1 1 2870.57 3035.14 36.25 o
1 1 1 560.89 558.24 12.54 o
2 1 1 657.77 673.64 15.41 o
3 1 1 2404.69 2350.59 31.49 o
4 1 1 525.58 510.27 42.52 o
5 1 1 866.13 835.84 34.97 o
6 1 1 133.80 160.40 22.20 o
7 1 1 518.35 523.96 36.25 o
8 1 1 150.08 125.21 26.43 o
-10 2 1 210.64 211.01 21.94 o
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-8 2 1 278.19 253.16 17.61 o
-7 2 1 31.65 27.24 11.45 o
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-5 2 1 1665.29 1722.30 61.85 o
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-3 2 1 297.07 352.60 11.33 o
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-1 2 1 18106.28 18612.57 164.63 o
0 2 1 983.56 967.96 36.78 o
1 2 1 3947.45 3929.30 38.21 o
2 2 1 1174.73 1137.33 32.62 o
3 2 1 52.28 31.26 7.37 o
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5 2 1 329.34 359.63 27.79 o
6 2 1 42.14 48.48 18.88 o
7 2 1 270.33 244.53 29.15 o
8 2 1 103.08 128.53 28.40 o
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-6 3 1 1432.74 1471.28 31.21 o
-5 3 1 2800.46 2934.78 40.19 o
-4 3 1 1037.91 949.22 20.46 o
-3 3 1 4222.20 4396.91 31.38 o
-2 3 1 991.37 969.97 14.08 o
-1 3 1 4239.65 4209.50 77.79 o
0 3 1 109.68 93.06 7.48 o
1 3 1 398.88 366.57 19.48 o
2 3 1 1187.96 1150.92 35.95 o
3 3 1 36.47 49.84 12.84 o
4 3 1 143.30 125.97 20.09 o
5 3 1 16.76 18.88 17.07 o
6 3 1 280.97 242.57 28.09 o
7 3 1 57.37 77.18 24.02 o
-10 4 1 163.04 152.94 20.10 o
-9 4 1 92.93 116.82 17.78 o
-8 4 1 2.25 -1.27 12.87 o
-7 4 1 939.46 869.23 42.67 o
-6 4 1 551.00 506.83 20.16 o
-5 4 1 953.72 1004.51 24.62 o
-4 4 1 311.68 264.59 17.14 o
-3 4 1 1844.31 1887.34 35.80 o
-2 4 1 5337.78 5378.02 39.11 o
-1 4 1 633.14 751.72 26.28 o
0 4 1 660.63 554.01 24.17 o
1 4 1 174.40 162.97 16.61 o
2 4 1 1175.33 1250.01 40.33 o
3 4 1 230.88 237.74 22.96 o
4 4 1 192.63 187.44 22.05 o
5 4 1 78.31 77.79 20.84 o
6 4 1 447.54 441.04 36.40 o
7 4 1 23.11 8.16 24.92 o
-10 5 1 114.52 110.97 19.66 o
-9 5 1 6.13 15.27 15.00 o
-8 5 1 128.39 94.07 16.02 o
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-6 5 1 211.41 174.84 14.79 o
-5 5 1 535.33 579.30 20.70 o
-4 5 1 35.33 28.17 9.52 o
-3 5 1 59.18 64.87 9.96 o
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