#------------------------------------------------------------------------------
#$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $
#$Revision: 26025 $
#$URL: file:///home/coder/svn-repositories/cod/hkl/2/2014342.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_2014342_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           15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90.000
_cell_angle_beta                 113.446
_cell_angle_gamma                90.000
_cell_length_a                   14.9018
_cell_length_b                   16.7328
_cell_length_c                   12.5546
_exptl_crystal_F_000             1392.00
_reflns_d_resolution_high        0.7702
_[local]_cod_data_source_file    gd1428Isup2.hkl
_[local]_cod_data_source_block   I
#BEGIN Tags that were not found in dictionaries:
_shelx_title                     '  _L040527A'
_shelx_refln_list_code           4
_shelx_f_calc_maximum            410.94
_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+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -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
4 0 0 120928.81 128197.02 1061.62 o
6 0 0 494.94 315.00 11.00 o
8 0 0 19173.26 18946.91 167.86 o
10 0 0 835.35 771.85 19.04 o
12 0 0 4246.23 4227.09 62.73 o
14 0 0 629.19 624.45 23.38 o
16 0 0 1140.35 1132.32 39.50 o
3 1 0 8186.92 8032.03 40.63 o
5 1 0 23468.40 23058.55 85.57 o
7 1 0 8363.23 9100.44 43.35 o
9 1 0 445.92 439.87 10.33 o
11 1 0 3495.80 3508.24 29.58 o
13 1 0 10145.07 10843.03 91.08 o
15 1 0 1131.10 1076.28 25.17 o
17 1 0 832.55 750.44 38.31 o
2 2 0 3897.31 3792.56 20.43 o
4 2 0 7.68 40.39 5.10 o
6 2 0 46.57 53.97 5.38 o
8 2 0 3570.18 3088.31 22.13 o
10 2 0 3826.30 4105.97 36.07 o
12 2 0 264.31 242.72 10.46 o
14 2 0 3530.13 3423.54 54.29 o
16 2 0 1096.80 921.21 26.28 o
1 3 0 3850.53 4053.19 20.53 o
3 3 0 3901.21 4057.21 22.97 o
5 3 0 11106.51 11134.75 64.67 o
7 3 0 28283.13 29046.21 176.88 o
9 3 0 5408.84 5337.01 40.19 o
11 3 0 51.77 63.26 6.20 o
13 3 0 38.32 42.87 4.97 o
15 3 0 851.11 784.76 23.23 o
17 3 0 577.28 463.12 32.21 o
0 4 0 32831.05 29372.41 154.80 o
2 4 0 6905.85 6557.15 25.08 o
4 4 0 9226.39 9035.15 37.81 o
6 4 0 36192.01 36973.42 185.45 o
8 4 0 11639.30 11773.10 70.16 o
10 4 0 5186.17 4993.85 39.12 o
12 4 0 10243.90 10811.56 113.68 o
14 4 0 937.80 877.75 19.14 o
16 4 0 398.52 360.15 20.56 o
1 5 0 5435.52 5520.88 30.10 o
3 5 0 11217.56 11398.45 48.00 o
5 5 0 25609.35 25600.62 107.37 o
7 5 0 68566.00 72385.98 311.80 o
9 5 0 10652.09 10826.62 84.19 o
11 5 0 837.32 861.21 15.44 o
13 5 0 4455.74 4815.06 89.49 o
15 5 0 1049.11 984.73 26.49 o
17 5 0 165.93 136.80 19.65 o
0 6 0 8941.67 8950.27 56.25 o
2 6 0 178.33 257.22 9.22 o
4 6 0 1245.08 1148.24 12.52 o
6 6 0 14871.47 15193.17 63.72 o
8 6 0 64.71 150.04 7.16 o
10 6 0 10303.81 10664.19 54.03 o
12 6 0 623.94 533.26 13.67 o
14 6 0 1022.96 925.30 27.30 o
16 6 0 5.12 7.24 10.55 o
1 7 0 13039.83 13890.99 56.90 o
3 7 0 20890.90 21330.97 150.38 o
5 7 0 2310.67 2391.11 17.93 o
7 7 0 687.04 726.92 12.55 o
9 7 0 765.80 808.91 13.47 o
11 7 0 2622.45 2541.18 36.06 o
13 7 0 3276.70 3287.42 86.55 o
15 7 0 137.54 141.71 21.71 o
0 8 0 41533.38 35399.49 255.29 o
2 8 0 10262.35 9321.36 65.51 o
4 8 0 2380.73 2782.79 19.93 o
6 8 0 7555.27 8191.54 52.62 o
8 8 0 1105.90 1082.44 15.69 o
10 8 0 965.10 991.74 15.79 o
12 8 0 869.91 833.55 16.49 o
14 8 0 2027.48 2025.94 44.44 o
16 8 0 4141.78 4429.56 154.44 o
1 9 0 212.21 153.60 7.27 o
3 9 0 4415.77 3982.89 26.24 o
5 9 0 13188.13 13083.30 77.31 o
7 9 0 4190.22 4021.30 33.64 o
9 9 0 1480.43 1338.23 16.67 o
11 9 0 11700.76 12655.51 209.65 o
13 9 0 14264.51 15407.33 404.41 o
15 9 0 167.55 209.99 33.99 o
0 10 0 105747.70 103767.30 871.96 o
2 10 0 13073.53 13443.94 79.76 o
4 10 0 10134.84 10945.83 68.93 o
6 10 0 715.28 733.86 12.66 o
8 10 0 5593.43 5945.36 47.20 o
10 10 0 817.20 871.94 15.94 o
12 10 0 743.55 683.54 33.35 o
14 10 0 378.02 371.57 32.85 o
1 11 0 3218.23 3117.77 26.15 o
3 11 0 3927.95 4236.53 35.88 o
5 11 0 10.14 29.17 4.71 o
7 11 0 941.43 891.76 14.44 o
9 11 0 3647.39 3726.32 48.03 o
11 11 0 3347.35 3434.82 74.28 o
13 11 0 43.18 24.17 18.75 o
15 11 0 282.78 216.44 28.50 o
0 12 0 7472.21 7500.41 79.05 o
2 12 0 10337.78 10464.67 76.32 o
4 12 0 16094.79 16382.16 125.64 o
6 12 0 7808.96 7710.14 59.54 o
8 12 0 242.38 236.53 7.88 o
10 12 0 4151.68 4351.62 89.91 o
12 12 0 492.57 427.68 24.19 o
14 12 0 259.81 206.64 30.49 o
1 13 0 1339.20 1332.64 20.84 o
3 13 0 3195.17 3155.29 29.49 o
5 13 0 9055.16 9166.98 69.61 o
7 13 0 20178.64 20502.17 249.20 o
9 13 0 4656.50 4839.97 77.84 o
11 13 0 136.46 114.39 17.47 o
13 13 0 143.74 144.94 38.42 o
0 14 0 7379.74 6506.26 73.96 o
2 14 0 648.08 596.41 15.78 o
4 14 0 111.20 129.33 8.56 o
6 14 0 7028.69 6978.90 88.70 o
8 14 0 2490.52 2607.85 33.58 o
10 14 0 2707.19 2587.31 62.10 o
12 14 0 2784.61 3000.32 131.55 o
1 15 0 7306.91 7080.90 86.20 o
3 15 0 13432.41 13101.13 161.46 o
5 15 0 143.32 164.21 10.08 o
7 15 0 3717.43 3787.66 70.33 o
9 15 0 227.85 200.86 15.78 o
11 15 0 18.57 20.53 7.84 o
0 16 0 15793.38 16266.39 262.82 o
2 16 0 5126.23 5170.97 61.23 o
4 16 0 30.64 25.74 6.53 o
6 16 0 13.90 1.66 5.02 o
8 16 0 1330.94 1246.28 48.79 o
10 16 0 531.37 549.85 29.51 o
12 16 0 288.95 207.35 40.55 o
1 17 0 307.43 369.81 16.04 o
3 17 0 2757.59 3044.60 60.31 o
5 17 0 4039.46 4180.61 81.53 o
7 17 0 1668.93 1612.67 46.80 o
9 17 0 1646.54 1657.48 57.84 o
0 18 0 12374.05 12386.35 289.46 o
2 18 0 2749.14 2864.39 52.43 o
4 18 0 18.28 13.18 8.17 o
6 18 0 243.73 289.68 23.86 o
8 18 0 189.33 139.78 18.58 o
1 19 0 734.07 697.55 25.34 o
3 19 0 1242.60 1175.75 32.15 o
5 19 0 15.26 15.50 8.77 o
7 19 0 184.72 187.69 19.97 o
0 20 0 11.54 25.96 14.93 o
2 20 0 424.78 388.99 21.71 o
4 20 0 2301.37 2393.04 90.10 o
6 20 0 915.19 901.13 58.81 o
1 21 0 102.42 77.45 12.05 o
3 21 0 151.78 154.98 20.67 o
-17 1 1 10.57 10.08 10.47 o
-15 1 1 900.95 856.12 20.58 o
-13 1 1 4954.82 5087.78 56.63 o
-11 1 1 1825.12 1868.92 21.80 o
-9 1 1 659.39 636.37 11.70 o
-7 1 1 17861.61 17967.36 73.22 o
-5 1 1 59570.27 60999.65 263.62 o
-3 1 1 37998.31 38439.57 137.62 o
3 1 1 58389.43 58338.55 330.44 o
5 1 1 29065.05 29188.96 99.57 o
7 1 1 6294.16 6175.67 53.72 o
9 1 1 1233.65 1260.93 16.73 o
11 1 1 1983.57 2017.04 24.50 o
13 1 1 2643.73 2660.77 31.98 o
15 1 1 437.01 451.76 19.98 o
17 1 1 92.59 72.85 13.13 o
-18 2 1 3770.82 3525.50 147.30 o
-16 2 1 578.57 551.83 20.86 o
-14 2 1 1163.27 1080.34 19.16 o
-12 2 1 6358.21 6532.41 48.32 o
-10 2 1 949.87 1035.21 15.81 o
-8 2 1 4451.54 4433.43 24.37 o
-6 2 1 6516.28 6370.26 30.95 o
-4 2 1 6979.10 6596.86 47.87 o
-2 2 1 39285.94 37699.78 220.94 o
2 2 1 13737.57 13561.75 55.00 o
4 2 1 3829.34 3582.47 23.04 o
6 2 1 11257.42 11517.13 50.55 o
8 2 1 580.85 475.57 10.79 o
10 2 1 6700.66 6993.98 50.05 o
12 2 1 2584.25 2558.99 30.28 o
14 2 1 144.07 122.72 9.24 o
16 2 1 2389.92 2171.53 66.19 o
-17 3 1 627.80 524.43 30.21 o
-15 3 1 772.02 755.55 20.87 o
-13 3 1 8905.87 9308.96 107.64 o
-11 3 1 7173.08 7589.51 46.00 o
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-3 3 1 5477.24 5733.91 29.52 o
-1 3 1 1432.97 1428.18 11.56 o
1 3 1 8436.86 8716.81 50.25 o
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5 3 1 18060.93 17649.12 84.72 o
7 3 1 12472.52 12812.78 72.74 o
9 3 1 5734.08 5737.68 44.43 o
11 3 1 10362.49 11281.44 72.94 o
13 3 1 5475.28 5711.90 73.26 o
15 3 1 86.31 64.75 8.68 o
17 3 1 803.57 626.78 39.04 o
-16 4 1 42.57 23.79 10.14 o
-14 4 1 91.65 97.40 6.95 o
-12 4 1 841.27 820.20 15.69 o
-10 4 1 0.24 3.65 4.64 o
-8 4 1 1765.80 1805.26 16.63 o
-6 4 1 2020.22 2166.91 18.22 o
-4 4 1 2872.42 2872.23 27.53 o
-2 4 1 4340.83 4057.91 24.71 o
0 4 1 4673.49 4407.10 29.12 o
2 4 1 3257.64 2939.43 23.73 o
4 4 1 2493.51 2692.02 18.27 o
6 4 1 2952.84 3122.92 20.10 o
8 4 1 458.53 408.91 9.85 o
10 4 1 290.54 286.21 10.79 o
12 4 1 270.85 259.74 10.48 o
14 4 1 109.16 95.91 11.68 o
16 4 1 39.10 28.65 12.42 o
-17 5 1 39.00 45.51 24.73 o
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-13 5 1 2864.51 2910.20 30.28 o
-11 5 1 2966.28 3049.02 29.04 o
-9 5 1 2840.52 2957.40 22.41 o
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1 5 1 412.03 477.15 10.04 o
3 5 1 689.49 718.61 9.63 o
5 5 1 5402.15 5062.80 30.07 o
7 5 1 2939.11 2847.93 20.51 o
9 5 1 2725.33 3060.39 28.65 o
11 5 1 4522.35 4675.61 50.52 o
13 5 1 1656.48 1562.96 24.55 o
15 5 1 1.70 1.62 5.25 o
-16 6 1 243.67 239.91 18.92 o
-14 6 1 1659.60 1621.39 28.61 o
-12 6 1 5716.98 5901.10 67.09 o
-10 6 1 138.43 154.93 7.47 o
-8 6 1 6025.51 5991.56 46.89 o
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-4 6 1 11573.39 11565.86 49.21 o
-2 6 1 54285.91 51481.96 220.03 o
0 6 1 78888.81 73004.80 557.14 o
2 6 1 23512.86 23450.49 89.64 o
4 6 1 8738.59 8670.35 45.67 o
6 6 1 12170.49 12262.54 71.18 o
8 6 1 839.91 796.90 15.39 o
10 6 1 3495.44 3529.70 35.93 o
12 6 1 2345.77 2365.78 38.07 o
14 6 1 842.38 817.80 29.70 o
16 6 1 1528.77 1532.68 107.41 o
-17 7 1 218.39 221.56 28.01 o
-15 7 1 473.42 443.87 26.73 o
-13 7 1 6467.91 6705.28 130.88 o
-11 7 1 3838.78 3889.15 43.28 o
-9 7 1 3211.59 3297.70 28.78 o
-7 7 1 24760.79 25267.03 134.37 o
-5 7 1 21506.58 20677.72 84.54 o
-3 7 1 704.85 947.40 11.87 o
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1 7 1 3565.64 4016.86 22.51 o
3 7 1 2188.64 1766.70 13.40 o
5 7 1 30486.16 30245.86 117.85 o
7 7 1 16386.81 17024.66 105.09 o
9 7 1 1854.99 1791.48 22.30 o
11 7 1 3542.90 3593.89 56.99 o
13 7 1 5730.09 6135.71 129.41 o
15 7 1 48.21 39.35 13.18 o
-16 8 1 208.67 205.78 24.61 o
-14 8 1 271.22 213.91 15.82 o
-12 8 1 962.97 892.46 17.26 o
-10 8 1 0.46 7.80 5.08 o
-8 8 1 2049.99 2096.76 20.59 o
-6 8 1 1184.13 1192.66 14.86 o
-4 8 1 23.21 29.04 4.06 o
-2 8 1 1279.07 994.98 13.41 o
0 8 1 3211.98 2604.24 19.83 o
2 8 1 47.75 32.16 4.45 o
4 8 1 29.16 32.90 3.58 o
6 8 1 2781.97 2843.73 19.91 o
8 8 1 1273.48 1285.07 14.83 o
10 8 1 596.58 497.90 16.71 o
12 8 1 804.69 710.24 17.45 o
14 8 1 107.08 96.55 17.10 o
-15 9 1 3.63 6.40 11.68 o
-13 9 1 34.28 30.47 8.96 o
-11 9 1 635.29 586.71 16.10 o
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-7 9 1 2712.95 2655.41 26.49 o
-5 9 1 161.68 149.73 9.94 o
-3 9 1 2304.60 2510.15 21.08 o
-1 9 1 449.35 538.11 12.51 o
1 9 1 2629.85 2964.95 22.25 o
3 9 1 1013.53 1084.81 13.17 o
5 9 1 1876.92 1776.10 13.66 o
7 9 1 4183.58 4130.46 43.81 o
9 9 1 834.02 827.20 10.21 o
11 9 1 110.65 88.32 8.46 o
13 9 1 211.96 176.47 18.22 o
15 9 1 0.77 22.44 13.44 o
-16 10 1 1080.35 1042.70 88.69 o
-14 10 1 2548.20 2485.44 79.76 o
-12 10 1 3386.64 3332.83 61.98 o
-10 10 1 53.72 46.62 5.53 o
-8 10 1 6537.05 6660.88 44.35 o
-6 10 1 5435.29 5345.70 56.93 o
-4 10 1 2911.21 2712.31 23.20 o
-2 10 1 11594.65 11161.29 69.03 o
0 10 1 16240.05 15510.40 89.92 o
2 10 1 4463.24 4175.78 33.88 o
4 10 1 3745.12 3477.70 22.95 o
6 10 1 8948.94 8855.10 101.74 o
8 10 1 3008.49 3115.88 46.77 o
10 10 1 840.81 776.20 24.10 o
12 10 1 3701.49 3748.83 89.48 o
14 10 1 1992.48 2045.01 99.08 o
-15 11 1 1395.26 1489.38 58.58 o
-13 11 1 5016.72 5481.94 122.72 o
-11 11 1 2841.60 2948.66 48.13 o
-9 11 1 3416.55 3529.29 46.97 o
-7 11 1 17835.74 18377.50 109.33 o
-5 11 1 19694.71 20258.24 121.38 o
-3 11 1 1301.89 1386.51 18.52 o
-1 11 1 25.71 33.61 6.07 o
1 11 1 3.23 17.45 4.83 o
3 11 1 7380.68 7733.85 61.27 o
5 11 1 23231.50 23745.37 115.59 o
7 11 1 9632.79 9915.92 97.23 o
9 11 1 1712.31 1882.40 38.74 o
11 11 1 3454.50 3665.41 70.02 o
13 11 1 4095.87 4235.41 189.94 o
-14 12 1 5.04 16.63 19.76 o
-12 12 1 1191.12 1141.51 34.47 o
-10 12 1 698.27 674.39 18.33 o
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-4 12 1 614.04 581.83 13.48 o
-2 12 1 10907.56 11537.19 77.30 o
0 12 1 19591.06 20992.09 126.10 o
2 12 1 3014.93 3104.19 35.44 o
4 12 1 25.15 18.99 5.42 o
6 12 1 570.58 552.26 11.62 o
8 12 1 253.30 215.21 15.52 o
10 12 1 2936.47 3002.70 68.37 o
12 12 1 43.95 39.20 10.40 o
14 12 1 506.94 505.28 38.36 o
-13 13 1 37.23 46.17 12.17 o
-11 13 1 5.09 8.74 5.58 o
-9 13 1 392.93 383.12 11.53 o
-7 13 1 325.38 307.82 11.40 o
-5 13 1 598.96 585.60 14.77 o
-3 13 1 792.34 863.22 15.95 o
-1 13 1 1.39 3.53 5.53 o
1 13 1 335.32 389.28 12.34 o
3 13 1 404.41 464.54 13.49 o
5 13 1 653.77 608.56 12.59 o
7 13 1 473.76 440.22 19.68 o
9 13 1 3.73 11.09 7.86 o
11 13 1 43.42 36.71 16.06 o
13 13 1 49.41 33.69 25.95 o
-14 14 1 425.27 401.53 49.91 o
-12 14 1 469.16 466.75 37.81 o
-10 14 1 42.37 22.66 5.44 o
-8 14 1 32.83 27.48 6.55 o
-6 14 1 124.41 89.26 7.49 o
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-2 14 1 13872.18 14069.22 93.45 o
0 14 1 20122.33 19923.95 93.34 o
2 14 1 4547.46 4676.79 49.10 o
4 14 1 45.98 79.73 7.09 o
6 14 1 22.48 27.44 4.71 o
8 14 1 78.76 65.87 12.31 o
10 14 1 705.60 667.59 32.62 o
12 14 1 209.57 217.16 29.62 o
-13 15 1 3857.00 3953.35 201.29 o
-11 15 1 2763.40 2784.20 96.33 o
-9 15 1 2262.55 2264.00 39.75 o
-7 15 1 7148.75 7243.51 91.42 o
-5 15 1 6031.42 5961.73 66.13 o
-3 15 1 396.43 377.69 14.27 o
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1 15 1 10.57 10.12 5.22 o
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5 15 1 6927.12 7076.37 79.55 o
7 15 1 4214.80 4149.55 104.62 o
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11 15 1 3835.88 3882.69 203.77 o
-12 16 1 1049.53 991.62 58.89 o
-10 16 1 10.43 17.27 9.41 o
-8 16 1 2920.15 2830.73 50.99 o
-6 16 1 2423.10 2289.77 44.14 o
-4 16 1 1020.77 948.58 23.63 o
-2 16 1 3896.91 4060.34 51.84 o
0 16 1 6261.63 6644.21 73.54 o
2 16 1 2056.59 2073.80 48.03 o
4 16 1 1494.76 1435.86 25.91 o
6 16 1 3634.80 3581.46 78.99 o
8 16 1 1088.05 1061.25 38.76 o
10 16 1 344.66 346.72 26.05 o
-11 17 1 68.06 48.18 13.63 o
-9 17 1 207.75 207.79 20.69 o
-7 17 1 162.25 206.40 19.25 o
-5 17 1 327.40 345.40 18.11 o
-3 17 1 155.79 194.59 12.65 o
-1 17 1 77.79 85.08 10.70 o
1 17 1 275.23 330.11 15.74 o
3 17 1 0.09 1.30 6.22 o
5 17 1 570.27 608.24 19.51 o
7 17 1 10.57 32.72 11.04 o
9 17 1 407.34 408.91 32.56 o
-10 18 1 9.82 9.31 10.54 o
-8 18 1 422.83 370.72 26.17 o
-6 18 1 1353.69 1300.56 30.98 o
-4 18 1 1890.23 1967.55 47.25 o
-2 18 1 1884.10 1900.98 40.57 o
0 18 1 1670.48 1654.41 37.36 o
2 18 1 2182.44 2265.86 51.51 o
4 18 1 2123.23 2130.81 88.85 o
6 18 1 760.68 665.78 33.40 o
8 18 1 66.06 38.17 12.60 o
-9 19 1 1975.84 2076.77 129.06 o
-7 19 1 4163.77 4203.96 140.04 o
-5 19 1 2894.96 2940.59 102.61 o
-3 19 1 115.12 125.31 15.38 o
-1 19 1 17.55 14.52 8.20 o
1 19 1 11.63 16.31 8.97 o
3 19 1 629.40 603.49 24.21 o
5 19 1 4324.70 4487.23 147.55 o
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