#------------------------------------------------------------------------------
#$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $
#$Revision: 26025 $
#$URL: file:///home/coder/svn-repositories/cod/hkl/2/2014343.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_2014343_Fobs
loop_
_publ_author_name
'Cheng, Mei-Ling'
'Li, Hong-Xi'
'Zang, Yong'
'Lang, Jian-Ping'
_publ_section_title
;
 Dichloro[(3,5-dimethyl-1<i>H</i>-pyrazol-1-yl)methane]zinc(II) and
 di-\m-chloro-bis{chloro[(3,5-dimethyl-1<i>H</i>-pyrazol-1-yl)methane]cadmium(II)}
;
_journal_coeditor_code           GD1428
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m74
_journal_page_last               m77
_journal_volume                  62
_journal_year                    2006
_space_group_IT_number           2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                112.752
_cell_angle_beta                 102.342
_cell_angle_gamma                97.275
_cell_length_a                   7.7033
_cell_length_b                   9.2321
_cell_length_c                   11.5131
_exptl_crystal_F_000             384.00
_reflns_d_resolution_high        0.8301
_[local]_cod_data_source_file    gd1428IIsup3.hkl
_[local]_cod_data_source_block   II
#BEGIN Tags that were not found in dictionaries:
_shelx_title                     '  _L040528a'
_shelx_refln_list_code           4
_shelx_f_calc_maximum            157.97
_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 48.77 54.79 3.58 o
3 0 0 208.23 234.15 5.18 o
4 0 0 86.83 67.52 3.31 o
5 0 0 1528.39 1510.93 18.57 o
6 0 0 3087.25 3189.49 61.11 o
7 0 0 3018.19 3208.34 62.91 o
8 0 0 610.92 596.57 12.51 o
-8 1 0 778.41 781.24 14.74 o
-7 1 0 2519.88 2564.45 43.17 o
-6 1 0 3594.80 3662.69 71.32 o
-5 1 0 1368.10 1463.25 18.01 o
-4 1 0 153.82 128.65 3.88 o
-3 1 0 1150.65 1191.46 11.27 o
-2 1 0 11880.80 11215.37 249.51 o
-1 1 0 2252.71 2211.97 22.23 o
1 1 0 4661.78 4382.07 30.24 o
2 1 0 658.26 602.13 7.46 o
3 1 0 488.43 446.20 10.52 o
4 1 0 141.63 119.63 4.58 o
5 1 0 662.22 704.06 12.21 o
6 1 0 702.83 732.41 23.34 o
7 1 0 560.71 567.91 19.54 o
8 1 0 254.70 250.20 15.99 o
-9 2 0 2.79 -0.51 7.34 o
-8 2 0 388.28 388.33 15.14 o
-7 2 0 946.68 959.08 18.31 o
-6 2 0 1720.14 1662.47 18.87 o
-5 2 0 518.95 541.46 8.12 o
-4 2 0 1.70 1.64 1.76 o
-3 2 0 43.31 40.87 2.04 o
-2 2 0 2635.19 2624.98 32.98 o
-1 2 0 1.90 17.54 3.10 o
0 2 0 3893.23 3764.78 30.14 o
1 2 0 7562.19 7086.91 48.11 o
2 2 0 605.69 550.51 7.78 o
3 2 0 128.23 148.61 4.68 o
4 2 0 282.51 275.88 6.97 o
5 2 0 430.92 433.24 10.38 o
6 2 0 174.30 179.67 7.75 o
7 2 0 393.33 410.02 15.66 o
8 2 0 948.79 955.78 25.79 o
-9 3 0 185.98 188.23 16.35 o
-8 3 0 0.41 1.79 1.92 o
-7 3 0 803.53 783.18 14.55 o
-6 3 0 803.87 798.04 12.58 o
-5 3 0 1443.95 1436.51 12.10 o
-4 3 0 3258.03 3363.45 21.21 o
-3 3 0 721.61 681.15 9.05 o
-2 3 0 954.67 957.92 8.77 o
-1 3 0 293.60 289.64 3.53 o
0 3 0 2118.56 1927.66 23.89 o
1 3 0 6798.68 6493.75 50.86 o
2 3 0 5338.42 5342.02 46.41 o
3 3 0 2130.88 2161.74 19.07 o
4 3 0 161.50 153.71 5.65 o
5 3 0 14.87 18.61 2.85 o
6 3 0 960.65 976.43 25.33 o
7 3 0 919.28 980.57 23.85 o
-8 4 0 104.13 95.39 11.82 o
-7 4 0 1115.39 1103.78 38.66 o
-6 4 0 2021.34 2044.95 46.55 o
-5 4 0 1312.83 1234.18 13.19 o
-4 4 0 2109.92 2224.09 18.50 o
-3 4 0 1015.05 1026.36 11.07 o
-2 4 0 195.18 193.46 3.67 o
-1 4 0 958.22 982.23 17.95 o
0 4 0 5527.92 5566.33 95.00 o
1 4 0 8793.73 8804.25 72.39 o
2 4 0 3838.70 3665.77 51.26 o
3 4 0 651.69 631.56 11.32 o
4 4 0 0.32 9.57 3.20 o
5 4 0 40.54 39.46 3.85 o
6 4 0 613.92 617.42 20.57 o
7 4 0 619.98 646.54 20.39 o
-8 5 0 66.51 71.06 10.79 o
-7 5 0 750.41 781.49 34.99 o
-6 5 0 3224.17 3271.70 44.96 o
-5 5 0 1834.38 1836.16 16.62 o
-4 5 0 940.52 964.06 11.39 o
-3 5 0 694.55 670.27 8.18 o
-2 5 0 280.88 269.24 4.55 o
-1 5 0 342.05 348.57 9.50 o
0 5 0 2920.66 2837.59 33.60 o
1 5 0 4615.40 4495.58 34.60 o
2 5 0 2580.92 2565.58 26.58 o
3 5 0 188.99 189.88 5.89 o
4 5 0 118.23 111.89 6.59 o
5 5 0 30.56 29.89 3.77 o
6 5 0 31.88 33.27 5.17 o
-8 6 0 8.75 8.45 6.28 o
-7 6 0 274.99 281.36 17.81 o
-6 6 0 2268.92 2295.45 42.53 o
-5 6 0 1596.61 1613.52 16.88 o
-4 6 0 744.50 739.28 8.83 o
-3 6 0 443.16 468.15 7.31 o
-2 6 0 581.23 626.68 16.13 o
-1 6 0 29.87 28.64 6.08 o
0 6 0 680.12 668.82 18.79 o
1 6 0 1338.06 1379.83 19.54 o
2 6 0 1849.68 1849.86 38.17 o
3 6 0 602.32 581.65 13.27 o
4 6 0 348.75 339.53 12.13 o
5 6 0 2.63 6.26 3.69 o
-7 7 0 3.27 5.96 4.92 o
-6 7 0 738.27 751.20 13.91 o
-5 7 0 1160.93 1187.32 16.12 o
-4 7 0 521.70 539.55 8.24 o
-3 7 0 117.28 106.08 3.32 o
-2 7 0 969.45 958.86 33.43 o
-1 7 0 499.10 487.85 14.75 o
0 7 0 4.64 5.33 4.12 o
1 7 0 1148.92 1206.67 36.56 o
2 7 0 1507.47 1494.26 22.33 o
3 7 0 199.97 213.39 11.70 o
4 7 0 278.51 280.01 10.73 o
5 7 0 182.91 175.95 10.16 o
-7 8 0 93.08 77.53 10.89 o
-6 8 0 56.95 55.90 7.85 o
-5 8 0 641.28 680.17 16.15 o
-4 8 0 683.64 681.29 17.48 o
-3 8 0 814.15 835.25 20.44 o
-2 8 0 1441.53 1399.75 33.61 o
-1 8 0 344.48 343.58 17.86 o
0 8 0 4.53 11.26 4.50 o
1 8 0 144.34 177.35 16.97 o
2 8 0 1105.09 1118.17 18.42 o
3 8 0 1149.73 1193.88 55.47 o
-5 9 0 1136.91 1188.83 45.89 o
-4 9 0 1183.62 1216.99 30.35 o
-3 9 0 740.96 729.31 26.37 o
-2 9 0 368.93 367.01 20.02 o
-1 9 0 429.80 418.07 21.71 o
1 9 0 545.03 523.23 28.30 o
2 9 0 838.02 863.47 37.12 o
-3 10 0 471.20 487.72 23.89 o
-2 10 0 114.27 120.36 12.71 o
-1 10 0 114.34 89.46 13.32 o
0 -10 1 865.77 877.89 34.84 o
1 -10 1 1388.18 1395.49 58.91 o
2 -10 1 1530.21 1537.21 62.68 o
3 -10 1 190.56 213.17 14.44 o
4 -10 1 30.87 41.29 7.06 o
-2 -9 1 13.87 22.62 7.48 o
-1 -9 1 81.63 76.03 11.27 o
0 -9 1 1824.65 1899.04 53.40 o
1 -9 1 1876.52 1980.21 61.02 o
2 -9 1 649.33 685.93 28.12 o
3 -9 1 164.48 167.45 8.55 o
4 -9 1 0.07 3.46 1.75 o
-4 -8 1 466.67 466.45 13.99 o
-3 -8 1 190.65 189.71 7.95 o
-2 -8 1 46.40 43.02 4.69 o
-1 -8 1 75.61 81.51 10.49 o
0 -8 1 468.74 495.17 21.00 o
1 -8 1 1727.60 1784.32 31.33 o
2 -8 1 605.81 588.27 15.83 o
3 -8 1 349.98 348.66 20.41 o
4 -8 1 35.41 30.13 2.15 o
5 -8 1 0.61 1.41 0.93 o
6 -8 1 59.84 54.14 4.92 o
7 -8 1 57.16 50.00 9.01 o
-5 -7 1 403.95 399.27 38.14 o
-4 -7 1 84.38 78.58 4.96 o
-3 -7 1 152.37 136.19 6.56 o
-2 -7 1 95.20 81.30 6.47 o
-1 -7 1 48.08 52.60 6.52 o
0 -7 1 119.87 118.25 10.96 o
1 -7 1 1684.77 1763.54 27.22 o
2 -7 1 709.45 704.16 39.55 o
3 -7 1 295.02 307.73 6.66 o
4 -7 1 200.17 192.89 4.55 o
5 -7 1 629.85 625.19 10.66 o
6 -7 1 6.91 8.72 3.24 o
7 -7 1 118.22 110.78 12.17 o
-6 -6 1 160.30 166.07 18.00 o
-5 -6 1 207.91 198.72 8.03 o
-4 -6 1 504.84 510.36 11.62 o
-3 -6 1 1455.79 1482.00 34.25 o
-2 -6 1 1377.15 1281.34 13.58 o
-1 -6 1 377.04 370.83 5.98 o
0 -6 1 130.38 126.21 7.64 o
1 -6 1 1695.11 1673.49 33.76 o
2 -6 1 4008.08 3895.54 39.38 o
3 -6 1 2708.11 2805.76 29.37 o
4 -6 1 1188.28 1227.74 14.91 o
5 -6 1 857.09 870.77 17.92 o
6 -6 1 7.08 4.34 2.17 o
7 -6 1 377.99 392.18 20.34 o
8 -6 1 1229.87 1265.85 41.72 o
-6 -5 1 819.24 858.95 21.57 o
-5 -5 1 1807.87 1829.84 38.50 o
-4 -5 1 2650.66 2671.46 33.44 o
-3 -5 1 1316.87 1379.56 21.56 o
-2 -5 1 1938.32 1960.68 18.91 o
-1 -5 1 1201.57 1161.60 10.57 o
0 -5 1 523.32 528.18 12.38 o
1 -5 1 6822.74 6928.96 68.58 o
2 -5 1 10864.55 10970.49 92.08 o
3 -5 1 3053.83 3021.75 23.81 o
4 -5 1 652.05 675.44 6.89 o
5 -5 1 546.28 543.44 13.16 o
6 -5 1 26.45 18.21 4.57 o
7 -5 1 483.35 481.71 24.70 o
8 -5 1 881.15 973.41 45.94 o
-7 -4 1 4.56 8.26 5.32 o
-6 -4 1 1569.35 1574.38 40.51 o
-5 -4 1 1493.10 1517.59 22.63 o
-4 -4 1 2568.77 2676.64 37.87 o
-3 -4 1 1091.15 1064.40 13.72 o
-2 -4 1 1364.19 1305.25 14.23 o
-1 -4 1 28.75 40.32 3.28 o
0 -4 1 462.88 454.36 6.83 o
1 -4 1 2453.89 2344.50 19.64 o
2 -4 1 6755.89 6760.74 51.91 o
3 -4 1 2210.22 2298.97 23.43 o
4 -4 1 38.92 31.86 4.89 o
5 -4 1 202.18 197.44 8.45 o
6 -4 1 356.96 351.60 15.60 o
7 -4 1 64.00 71.04 10.25 o
8 -4 1 344.20 344.50 21.86 o
-8 -3 1 119.52 122.69 15.24 o
-7 -3 1 292.48 280.19 12.84 o
-6 -3 1 185.19 163.88 10.58 o
-5 -3 1 729.60 694.91 11.88 o
-4 -3 1 1532.46 1581.45 17.63 o
-3 -3 1 429.05 424.18 7.66 o
-2 -3 1 1386.42 1373.63 14.71 o
-1 -3 1 3018.57 2854.08 22.06 o
0 -3 1 2182.16 2187.48 16.45 o
1 -3 1 75.40 76.69 2.66 o
2 -3 1 2405.95 2342.81 18.37 o
3 -3 1 2915.80 2915.05 36.47 o
4 -3 1 440.12 459.76 10.92 o
5 -3 1 244.56 222.40 9.67 o
6 -3 1 1418.39 1378.36 21.40 o
7 -3 1 512.03 509.03 5.19 o
8 -3 1 165.26 176.77 15.50 o
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-5 -2 1 720.28 739.35 12.61 o
-4 -2 1 1568.64 1476.48 29.33 o
-3 -2 1 2235.81 2272.09 37.46 o
-2 -2 1 3354.73 3263.28 25.77 o
-1 -2 1 7617.51 7222.25 49.04 o
0 -2 1 4471.25 4475.28 81.81 o
1 -2 1 302.86 318.09 4.88 o
2 -2 1 5120.83 4940.70 83.42 o
3 -2 1 5350.03 5279.46 61.14 o
4 -2 1 4858.94 4933.48 53.05 o
5 -2 1 1144.12 1116.18 11.03 o
6 -2 1 739.19 768.16 12.83 o
7 -2 1 496.32 464.22 7.84 o
8 -2 1 421.52 423.46 29.03 o
-8 -1 1 914.03 938.23 21.61 o
-7 -1 1 441.11 450.41 23.33 o
-6 -1 1 143.47 143.58 5.86 o
-5 -1 1 901.58 878.92 12.38 o
-4 -1 1 1211.29 1129.34 14.62 o
-3 -1 1 3359.27 3202.95 28.37 o
-2 -1 1 9673.23 8921.00 60.56 o
-1 -1 1 6636.38 6299.38 42.32 o
1 -1 1 14.56 20.83 1.08 o
2 -1 1 10158.80 9547.71 165.64 o
3 -1 1 5290.28 5032.31 40.23 o
4 -1 1 4755.94 5033.75 44.20 o
5 -1 1 1142.36 1098.33 12.51 o
6 -1 1 273.72 262.79 7.27 o
7 -1 1 169.54 161.95 6.00 o
8 -1 1 106.77 99.99 6.73 o
-8 0 1 1147.10 1146.01 20.26 o
-7 0 1 1049.58 1093.80 22.20 o
-6 0 1 530.06 527.00 9.56 o
-5 0 1 1364.92 1427.22 26.15 o
-4 0 1 6040.68 5936.28 80.87 o
-3 0 1 1221.06 1034.71 13.30 o
-2 0 1 521.71 482.82 7.73 o
1 0 1 432.84 422.62 4.68 o
2 0 1 4750.20 4711.55 36.15 o
3 0 1 4914.84 4789.47 39.37 o
4 0 1 3286.31 3226.01 23.99 o
5 0 1 791.10 809.81 12.43 o
6 0 1 694.85 716.66 12.26 o
7 0 1 147.37 139.06 6.66 o
8 0 1 0.05 4.57 3.30 o
-9 1 1 307.28 307.56 21.36 o
-8 1 1 1126.93 1117.65 22.18 o
-7 1 1 977.37 983.20 19.74 o
-6 1 1 64.00 67.46 3.67 o
-5 1 1 341.33 302.58 6.34 o
-4 1 1 2462.58 2484.81 23.87 o
-3 1 1 2408.78 2295.38 18.42 o
-2 1 1 8464.39 7911.41 106.55 o
0 1 1 7775.46 7161.58 67.44 o
1 1 1 1388.60 1478.45 13.04 o
2 1 1 447.11 412.51 8.34 o
3 1 1 1116.35 1023.90 12.72 o
4 1 1 2099.49 2131.32 21.20 o
5 1 1 934.10 977.65 17.00 o
6 1 1 994.10 985.80 17.40 o
7 1 1 918.71 903.45 20.03 o
8 1 1 48.55 40.71 6.50 o
-9 2 1 94.73 103.65 15.52 o
-8 2 1 272.60 269.91 7.38 o
-7 2 1 1394.23 1430.15 31.19 o
-6 2 1 1489.41 1468.72 21.32 o
-5 2 1 34.28 40.04 2.59 o
-4 2 1 4344.37 4562.09 39.53 o
-3 2 1 2091.97 2053.42 24.07 o
-2 2 1 151.65 132.51 2.96 o
-1 2 1 229.99 314.75 4.43 o
0 2 1 24955.75 22442.30 332.50 o
1 2 1 4121.27 3958.77 42.77 o
2 2 1 43.68 59.88 3.01 o
3 2 1 1275.21 1316.23 20.81 o
4 2 1 888.83 883.22 12.31 o
5 2 1 935.67 929.16 16.20 o
6 2 1 498.90 505.81 12.32 o
7 2 1 713.74 709.32 19.79 o
-9 3 1 61.00 86.62 12.39 o
-8 3 1 517.77 554.82 13.10 o
-7 3 1 946.62 959.38 17.95 o
-6 3 1 2162.31 2198.50 23.97 o
-5 3 1 999.57 1028.71 10.80 o
-4 3 1 24.41 19.35 1.87 o
-3 3 1 38.11 21.31 2.43 o
-2 3 1 3464.96 3392.22 27.54 o
-1 3 1 3087.57 3061.95 34.05 o
0 3 1 9801.18 9313.25 224.88 o
1 3 1 4264.45 4137.52 34.25 o
2 3 1 248.47 276.94 6.10 o
3 3 1 550.11 508.66 9.31 o
4 3 1 546.10 505.00 11.12 o
5 3 1 954.42 949.74 14.19 o
6 3 1 857.08 883.93 24.61 o
7 3 1 786.43 817.25 28.61 o
-8 4 1 863.88 891.62 31.13 o
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-6 4 1 3606.20 3717.15 34.17 o
-5 4 1 1896.73 1929.35 26.29 o
-4 4 1 290.75 288.33 5.39 o
-3 4 1 3471.41 3516.50 24.95 o
-2 4 1 2458.63 2463.63 22.52 o
-1 4 1 2564.56 2485.69 34.62 o
0 4 1 5029.27 5185.06 51.24 o
1 4 1 5005.54 5132.38 31.86 o
2 4 1 309.28 316.57 10.46 o
3 4 1 1327.13 1330.19 20.88 o
4 4 1 2278.69 2269.83 29.87 o
5 4 1 939.22 937.62 27.69 o
6 4 1 741.28 777.43 20.33 o
-8 5 1 519.69 519.56 23.50 o
-7 5 1 1529.21 1615.09 28.49 o
-6 5 1 664.31 669.05 9.73 o
-5 5 1 60.49 63.27 3.01 o
-4 5 1 97.81 92.30 3.43 o
-3 5 1 2125.62 2153.08 25.44 o
-2 5 1 2172.27 2233.68 48.68 o
-1 5 1 1463.79 1567.23 24.37 o
0 5 1 1389.79 1379.68 23.82 o
1 5 1 858.24 814.42 8.94 o
2 5 1 5.39 3.09 1.31 o
3 5 1 276.95 252.39 7.56 o
4 5 1 731.07 708.56 15.59 o
5 5 1 103.87 111.19 8.38 o
6 5 1 386.71 384.84 15.23 o
-8 6 1 2.39 7.46 4.59 o
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-6 6 1 658.71 652.26 12.42 o
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-4 6 1 23.87 25.64 2.13 o
-3 6 1 51.09 47.23 2.41 o
-2 6 1 214.65 208.11 9.28 o
-1 6 1 196.21 180.91 8.85 o
0 6 1 694.05 696.79 20.09 o
1 6 1 1476.80 1491.18 16.17 o
2 6 1 945.43 964.34 13.55 o
3 6 1 252.32 231.61 6.84 o
4 6 1 26.54 25.10 4.40 o
5 6 1 46.58 56.43 15.15 o
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-6 7 1 1810.15 1862.52 24.18 o
-5 7 1 1433.17 1485.41 19.69 o
-4 7 1 660.00 656.70 11.33 o
-3 7 1 48.64 47.84 4.80 o
-2 7 1 27.80 28.19 5.02 o
-1 7 1 353.15 367.51 13.18 o
0 7 1 1961.00 2023.92 49.53 o
1 7 1 3402.20 3397.48 102.12 o
2 7 1 2036.86 2156.81 48.36 o
3 7 1 136.67 137.74 6.97 o
4 7 1 31.60 29.19 5.16 o
-6 8 1 2341.29 2203.42 79.28 o
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-1 8 1 1089.44 1104.52 43.47 o
0 8 1 1410.62 1455.03 49.59 o
1 8 1 1275.35 1359.10 45.20 o
2 8 1 691.40 724.24 31.59 o
3 8 1 26.97 24.66 8.05 o
-5 9 1 912.75 963.20 28.48 o
-4 9 1 301.74 296.63 15.63 o
-3 9 1 120.19 119.17 12.06 o
-2 9 1 82.39 86.37 10.48 o
-1 9 1 163.92 155.55 14.17 o
0 9 1 76.22 71.66 11.19 o
1 9 1 449.46 433.65 24.48 o
-1 -10 2 853.56 833.14 34.33 o
0 -10 2 721.49 771.20 39.47 o
1 -10 2 338.37 316.72 18.84 o
2 -10 2 21.07 19.32 5.25 o
3 -10 2 173.91 172.41 13.16 o
4 -10 2 641.55 658.88 22.33 o
-3 -9 2 204.36 173.77 20.05 o
-2 -9 2 344.39 359.20 21.74 o
-1 -9 2 891.87 933.82 35.40 o
0 -9 2 1442.26 1424.52 48.46 o
1 -9 2 678.61 660.58 30.36 o
2 -9 2 6.99 4.01 2.51 o
3 -9 2 995.41 999.56 26.06 o
4 -9 2 259.04 252.66 11.73 o
5 -9 2 269.54 229.96 12.20 o
6 -9 2 78.94 70.67 8.32 o
-4 -8 2 26.44 22.08 4.14 o
-3 -8 2 301.01 292.46 9.40 o
-2 -8 2 212.78 212.13 9.49 o
-1 -8 2 274.09 288.80 16.99 o
0 -8 2 907.64 902.81 19.72 o
1 -8 2 558.46 571.37 15.11 o
2 -8 2 707.00 732.48 15.52 o
3 -8 2 0.03 2.23 1.16 o
4 -8 2 90.25 89.77 4.73 o
5 -8 2 261.51 249.74 8.53 o
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