#------------------------------------------------------------------------------
#$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $
#$Revision: 26848 $
#$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/22/2212296.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_2212296_Fobs
loop_
_publ_author_name
'Han, Lei'
'Zhou, Yan'
'Huang, Shi-Jie'
_publ_section_title
;
 <i>catena</i>-Poly[silver(I)-\m~3~-2-(pyrimidin-2-ylsulfanyl)acetate]:
 a one-dimensional chiral coordination polymer
;
_journal_coeditor_code           LN3032
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m455
_journal_page_last               m457
_journal_volume                  63
_journal_year                    2007
_space_group_IT_number           19
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_cell_angle_alpha                90.000
_cell_angle_beta                 90.000
_cell_angle_gamma                90.000
_cell_length_a                   7.2966
_cell_length_b                   5.0707
_cell_length_c                   20.2380
_exptl_crystal_F_000             536.00
_reflns_d_resolution_high        0.8390
_[local]_cod_data_source_file    ln3032Isup2.hkl
_[local]_cod_data_source_block   I
#BEGIN Tags that were not found in dictionaries:
_shelx_title                     ' A in P212121'
_shelx_refln_list_code           4
_shelx_f_calc_maximum            168.12
_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, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, 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 4279.03 4787.72 122.84 o
4 0 0 10666.02 11766.30 301.36 o
6 0 0 3648.61 3885.59 108.56 o
1 1 0 3831.37 4210.22 76.44 o
2 1 0 13455.61 14225.41 254.43 o
3 1 0 207.13 241.20 28.71 o
4 1 0 168.71 189.79 26.61 o
5 1 0 37.90 39.34 8.02 o
6 1 0 4073.55 4269.93 120.85 o
7 1 0 904.51 929.97 40.41 o
8 1 0 118.07 102.17 26.63 o
0 2 0 5565.35 6742.80 174.48 o
1 2 0 13229.98 17117.29 307.20 o
2 2 0 231.81 288.90 45.33 o
3 2 0 5367.02 5645.00 137.98 o
4 2 0 2096.22 2071.34 42.37 o
5 2 0 2919.24 2873.93 84.41 o
6 2 0 212.53 170.87 20.76 o
7 2 0 63.74 36.42 19.91 o
8 2 0 279.26 317.70 36.88 o
1 3 0 4308.61 4926.49 92.92 o
2 3 0 5.19 9.53 7.13 o
3 3 0 2212.02 2130.67 105.80 o
4 3 0 10.48 42.49 15.16 o
5 3 0 767.95 750.61 34.67 o
6 3 0 83.18 52.00 20.84 o
7 3 0 1259.17 1122.83 52.75 o
0 4 0 1934.94 2232.84 68.19 o
1 4 0 1510.53 1693.12 38.89 o
2 4 0 288.78 297.38 50.82 o
3 4 0 243.95 217.84 23.25 o
4 4 0 241.75 241.67 27.07 o
6 4 0 109.36 96.28 32.30 o
1 5 0 125.44 108.65 15.49 o
2 5 0 1540.31 1630.34 61.05 o
3 5 0 1247.83 1108.61 48.71 o
4 5 0 131.15 106.21 27.76 o
1 6 0 150.02 140.18 30.76 o
1 0 1 1144.20 1130.83 22.35 o
2 0 1 10498.02 11563.73 207.03 o
3 0 1 226.40 230.82 7.66 o
4 0 1 782.96 735.82 43.62 o
5 0 1 176.68 194.21 29.24 o
6 0 1 4657.60 4845.80 93.40 o
7 0 1 206.78 205.55 25.41 o
-7 1 1 931.88 953.03 40.93 o
-6 1 1 89.54 104.33 14.86 o
-5 1 1 3679.09 3696.36 117.97 o
-4 1 1 14923.32 14908.42 268.99 o
-3 1 1 2545.31 2653.70 71.19 o
-2 1 1 1675.38 1686.62 32.49 o
-1 1 1 7536.29 8806.51 158.06 o
0 1 1 10784.85 13868.98 247.59 o
1 1 1 7938.08 9193.39 164.46 o
2 1 1 1579.90 1620.48 31.12 o
3 1 1 2521.93 2556.83 48.72 o
4 1 1 14891.94 14958.43 269.47 o
5 1 1 3739.75 3849.88 74.02 o
6 1 1 101.09 86.49 17.13 o
7 1 1 894.03 951.91 43.00 o
8 1 1 985.45 1152.90 52.76 o
-8 2 1 288.19 275.67 34.20 o
-7 2 1 768.37 701.10 39.42 o
-6 2 1 801.03 719.53 34.47 o
-5 2 1 2524.65 2441.30 50.22 o
-4 2 1 271.73 278.44 11.66 o
-3 2 1 6433.18 6559.05 131.79 o
-2 2 1 5101.83 5423.34 134.20 o
-1 2 1 2285.11 2543.64 39.72 o
0 2 1 1861.05 2008.99 39.42 o
1 2 1 2212.75 2394.34 53.15 o
2 2 1 5130.47 5288.56 97.23 o
3 2 1 6489.02 6529.65 197.84 o
4 2 1 263.80 256.69 22.39 o
5 2 1 2559.69 2463.70 74.93 o
6 2 1 750.04 720.77 34.77 o
7 2 1 731.64 703.39 38.99 o
8 2 1 286.96 274.84 37.51 o
-7 3 1 646.96 601.07 40.92 o
-6 3 1 182.40 162.85 26.23 o
-5 3 1 3701.56 3444.40 101.18 o
-4 3 1 119.26 101.39 9.86 o
-3 3 1 2240.86 2232.06 58.75 o
-2 3 1 1234.27 1294.53 29.10 o
-1 3 1 4737.01 5226.77 98.33 o
0 3 1 29.00 37.21 7.66 o
1 3 1 4755.85 5505.63 103.45 o
2 3 1 1247.70 1280.74 104.41 o
3 3 1 2295.37 2149.04 58.41 o
4 3 1 113.97 74.12 16.52 o
5 3 1 3668.83 3364.55 100.09 o
6 3 1 167.31 151.16 26.02 o
7 3 1 627.90 626.78 39.57 o
-6 4 1 484.37 492.32 39.94 o
-5 4 1 83.72 93.59 25.69 o
-4 4 1 424.39 394.97 29.59 o
-3 4 1 881.79 868.42 52.89 o
-2 4 1 168.78 190.74 13.90 o
-1 4 1 3058.34 3408.21 68.60 o
0 4 1 258.25 267.60 15.17 o
1 4 1 3095.40 3446.52 120.30 o
2 4 1 172.95 172.06 12.95 o
3 4 1 891.24 828.71 37.41 o
4 4 1 427.40 379.35 30.53 o
5 4 1 106.67 97.73 24.25 o
6 4 1 475.70 448.42 41.18 o
-4 5 1 360.45 388.72 34.94 o
-3 5 1 227.53 167.23 28.30 o
-2 5 1 6.31 15.98 20.93 o
-1 5 1 407.77 421.74 47.85 o
0 5 1 1147.73 1268.33 81.33 o
1 5 1 440.15 388.06 24.16 o
2 5 1 5.93 -4.54 18.25 o
3 5 1 228.38 175.49 26.96 o
4 5 1 355.07 242.94 31.63 o
0 6 1 64.18 79.12 24.76 o
0 0 2 28265.29 7102.17 179.74 o
1 0 2 12.77 7.46 1.75 o
2 0 2 24.00 22.97 2.82 o
3 0 2 3078.17 2863.05 81.11 o
4 0 2 5848.43 5555.46 102.62 o
5 0 2 2448.91 2515.57 50.64 o
6 0 2 2092.04 2111.39 45.76 o
7 0 2 780.23 752.60 34.35 o
-7 1 2 633.09 666.74 35.14 o
-6 1 2 2179.16 2245.52 67.05 o
-5 1 2 2641.16 2815.34 77.54 o
-4 1 2 1793.54 1829.55 37.59 o
-3 1 2 612.84 621.64 63.32 o
-2 1 2 10874.27 11656.84 209.19 o
-1 1 2 11321.42 13547.04 198.56 o
0 1 2 193.14 235.91 6.28 o
1 1 2 11430.45 13265.93 335.83 o
2 1 2 10298.46 10500.16 287.83 o
3 1 2 540.09 487.98 21.43 o
4 1 2 1808.42 1896.70 38.28 o
5 1 2 2769.15 3230.28 87.57 o
6 1 2 2210.21 2138.77 67.64 o
7 1 2 657.17 699.52 37.11 o
8 1 2 469.22 453.81 34.25 o
-8 2 2 145.83 171.76 31.48 o
-7 2 2 415.39 367.65 29.79 o
-6 2 2 1011.58 844.99 35.57 o
-5 2 2 1770.09 1652.95 74.52 o
-4 2 2 1405.31 1289.01 83.90 o
-3 2 2 2081.05 2042.77 40.88 o
-2 2 2 936.23 940.73 64.64 o
-1 2 2 7018.49 8217.40 124.76 o
0 2 2 3955.24 4793.12 88.89 o
1 2 2 6876.08 7591.52 196.35 o
2 2 2 885.39 904.57 19.73 o
3 2 2 1905.46 1896.09 48.72 o
4 2 2 1423.03 1493.78 73.91 o
5 2 2 1816.47 1718.62 56.45 o
6 2 2 994.74 912.57 41.81 o
7 2 2 444.69 425.26 33.32 o
8 2 2 147.75 108.90 27.56 o
-7 3 2 1060.47 978.24 50.29 o
-6 3 2 308.08 283.63 28.84 o
-5 3 2 636.66 586.95 32.76 o
-4 3 2 2229.16 2074.33 43.58 o
-3 3 2 2028.76 1970.81 41.33 o
-2 3 2 517.74 528.46 16.30 o
-1 3 2 2357.52 2647.89 72.79 o
0 3 2 1188.15 1371.21 36.37 o
1 3 2 2449.06 2743.84 72.39 o
2 3 2 504.72 480.84 15.04 o
3 3 2 2006.06 1842.91 38.02 o
4 3 2 2197.80 2195.81 69.80 o
5 3 2 648.05 657.73 35.57 o
6 3 2 326.05 298.66 30.81 o
7 3 2 1071.22 1008.76 53.10 o
-6 4 2 208.68 214.08 35.11 o
-5 4 2 1083.70 988.24 45.64 o
-4 4 2 316.35 368.25 29.26 o
-3 4 2 2395.26 2238.67 48.02 o
-2 4 2 911.34 964.70 47.52 o
-1 4 2 1641.79 1785.78 59.99 o
0 4 2 2041.39 2173.95 47.07 o
1 4 2 1572.64 1629.12 37.77 o
2 4 2 872.00 886.49 24.72 o
3 4 2 2290.76 2244.74 72.57 o
4 4 2 291.59 231.74 26.56 o
5 4 2 1134.86 1098.46 48.68 o
6 4 2 222.96 189.52 33.26 o
-4 5 2 84.04 51.38 23.01 o
-3 5 2 1186.32 1096.11 49.94 o
-2 5 2 1023.17 1092.40 70.57 o
-1 5 2 196.10 240.04 32.79 o
0 5 2 1802.89 1948.76 45.93 o
1 5 2 195.18 234.44 26.65 o
2 5 2 1002.41 980.49 43.75 o
3 5 2 1185.59 1140.42 51.39 o
4 5 2 80.30 73.15 28.89 o
0 6 2 280.35 302.71 34.20 o
1 0 3 4103.52 4330.08 83.23 o
2 0 3 7730.72 7324.70 263.98 o
3 0 3 5520.31 5332.21 109.46 o
4 0 3 1286.85 1263.42 34.61 o
5 0 3 1072.91 1057.26 25.21 o
6 0 3 1558.32 1706.16 38.76 o
7 0 3 34.00 30.94 18.46 o
-7 1 3 868.24 995.26 40.50 o
-6 1 3 391.16 351.54 47.34 o
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-4 1 3 3281.75 3211.75 94.09 o
-3 1 3 4876.91 4986.53 333.35 o
-2 1 3 9929.07 11567.33 389.80 o
-1 1 3 7727.13 8601.68 230.38 o
0 1 3 2706.46 2998.77 55.03 o
1 1 3 7538.20 8406.08 214.29 o
2 1 3 9942.63 11851.64 302.41 o
3 1 3 4924.69 5184.05 94.95 o
4 1 3 3377.59 3394.46 64.46 o
5 1 3 1413.03 1419.96 47.93 o
6 1 3 390.26 408.03 29.18 o
7 1 3 833.92 958.35 44.64 o
8 1 3 956.00 934.67 46.31 o
-8 2 3 1488.65 1510.18 62.72 o
-7 2 3 509.96 521.22 35.09 o
-6 2 3 1277.33 1191.56 46.07 o
-5 2 3 1244.72 1368.43 194.36 o
-4 2 3 1442.39 1363.79 29.86 o
-3 2 3 5714.53 5824.50 144.06 o
-2 2 3 2882.50 3060.75 58.62 o
-1 2 3 2405.15 2649.39 76.05 o
0 2 3 12080.33 14674.65 263.84 o
1 2 3 2582.88 2797.14 76.06 o
2 2 3 2976.65 3125.59 90.81 o
3 2 3 5631.34 6081.54 111.70 o
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7 2 3 497.11 578.20 38.82 o
8 2 3 1501.13 1603.25 67.21 o
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0 3 3 600.32 635.19 25.87 o
1 3 3 3389.28 3754.85 103.25 o
2 3 3 4879.52 5114.21 95.81 o
4 3 3 205.33 216.14 23.45 o
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6 3 3 1256.97 1161.23 52.58 o
7 3 3 266.19 235.55 37.71 o
-6 4 3 74.12 53.96 24.76 o
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-3 4 3 860.10 842.65 31.37 o
-2 4 3 116.01 115.51 17.14 o
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0 4 3 1811.83 2040.77 54.19 o
1 4 3 1455.89 1548.66 53.32 o
2 4 3 130.97 74.75 17.34 o
3 4 3 835.40 768.31 37.29 o
4 4 3 1769.01 1642.78 59.31 o
5 4 3 247.30 226.35 31.92 o
6 4 3 77.06 70.98 31.67 o
-4 5 3 510.63 479.48 35.71 o
-3 5 3 303.03 275.22 29.35 o
-2 5 3 39.64 65.01 41.83 o
-1 5 3 132.94 129.83 18.09 o
0 5 3 744.70 757.49 31.27 o
1 5 3 125.48 124.17 23.74 o
2 5 3 49.56 50.65 24.96 o
3 5 3 312.87 239.27 31.52 o
4 5 3 530.21 523.95 39.64 o
0 0 4 1062.51 988.04 26.69 o
1 0 4 15485.89 15846.26 254.99 o
2 0 4 109.76 94.78 4.62 o
3 0 4 19760.19 19053.70 451.86 o
4 0 4 3879.26 3886.20 94.17 o
5 0 4 6487.02 6614.26 245.61 o
6 0 4 170.75 180.84 19.93 o
7 0 4 2098.02 2412.00 78.12 o
8 0 4 155.98 140.91 29.01 o
-7 1 4 1092.71 1183.54 44.93 o
-6 1 4 572.71 578.28 56.96 o
-5 1 4 4185.55 4171.74 236.55 o
-4 1 4 3371.25 3374.69 125.30 o
-3 1 4 3802.43 4003.12 113.91 o
-2 1 4 6489.28 6847.68 131.94 o
-1 1 4 9980.74 11198.26 201.06 o
0 1 4 26.30 50.94 17.23 o
1 1 4 10257.43 11359.33 288.55 o
2 1 4 6469.91 6613.79 171.33 o
3 1 4 3897.02 3883.09 319.60 o
4 1 4 3352.07 3449.53 65.70 o
5 1 4 4212.60 4379.33 121.45 o
6 1 4 650.67 635.60 31.95 o
7 1 4 1080.46 1084.87 47.01 o
8 1 4 203.06 188.87 32.22 o
-7 2 4 906.66 887.62 40.29 o
-6 2 4 3472.26 3546.25 151.91 o
-5 2 4 433.46 384.83 25.32 o
-4 2 4 920.73 838.46 31.19 o
-3 2 4 923.15 867.44 20.60 o
-2 2 4 9095.51 9557.56 173.72 o
-1 2 4 2873.39 3282.09 72.03 o
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5 2 4 436.70 381.77 26.92 o
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-7 3 4 604.77 582.01 41.22 o
-6 3 4 100.33 63.88 19.81 o
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-3 3 4 1090.97 1074.89 38.32 o
-2 3 4 998.54 1015.27 24.89 o
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0 3 4 5555.39 6386.73 118.88 o
1 3 4 1366.44 1404.71 45.17 o
2 3 4 1023.92 992.41 26.70 o
4 3 4 3979.39 4325.83 122.53 o
5 3 4 116.56 95.17 20.33 o
6 3 4 104.71 56.04 21.47 o
7 3 4 643.58 569.84 41.85 o
-6 4 4 556.12 583.34 38.20 o
-5 4 4 745.00 664.80 38.47 o
-4 4 4 91.09 78.20 12.47 o
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-1 4 4 91.54 103.83 9.63 o
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1 4 4 88.45 111.66 17.54 o
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4 4 4 84.12 87.60 21.88 o
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6 4 4 583.16 630.36 42.56 o
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-3 5 4 413.38 403.70 34.13 o
-2 5 4 200.90 256.07 18.16 o
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2 5 4 188.80 153.76 28.19 o
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3 0 5 5605.88 5432.77 259.17 o
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-4 1 5 245.04 270.79 43.18 o
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0 1 5 7180.05 7931.32 142.82 o
1 1 5 15037.44 16098.64 407.86 o
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4 1 5 224.66 238.06 8.77 o
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6 1 5 1478.54 1561.21 54.95 o
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-5 2 5 1632.65 1580.04 121.81 o
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-2 5 5 327.31 353.77 20.29 o
-1 5 5 562.61 604.92 44.59 o
0 5 5 62.55 82.45 18.71 o
1 5 5 566.56 466.80 30.45 o
2 5 5 339.44 376.83 34.63 o
3 5 5 254.01 242.88 33.37 o
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5 0 6 3242.50 3423.75 95.88 o
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-7 1 6 817.41 862.47 37.36 o
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1 1 15 1435.28 1396.37 96.22 o
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1 3 15 149.49 147.02 18.07 o
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1 4 15 123.22 84.32 21.05 o
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1 0 16 2177.68 2605.83 114.07 o
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1 1 16 1156.29 1085.56 108.10 o
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1 2 16 530.88 472.25 28.44 o
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1 3 16 0.11 -12.68 12.68 o
2 3 16 157.45 142.13 19.10 o
3 3 16 200.46 165.58 28.14 o
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1 4 16 260.74 309.00 30.68 o
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2 0 17 7.15 14.13 14.13 o
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4 0 17 29.80 35.79 18.15 o
5 0 17 1393.63 1527.67 57.51 o
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1 1 17 949.42 981.39 53.30 o
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1 2 17 501.96 433.32 19.12 o
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1 3 17 3.00 6.60 14.13 o
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3 3 17 37.28 33.19 15.93 o
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1 4 17 124.62 149.03 24.67 o
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1 0 18 5271.25 6514.83 176.44 o
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0 1 18 1033.79 991.78 37.04 o
1 1 18 801.19 899.01 84.62 o
2 1 18 521.26 542.56 33.09 o
3 1 18 631.00 646.48 34.30 o
4 1 18 61.70 84.39 23.83 o
5 1 18 285.86 262.45 27.17 o
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0 2 18 2.05 2.27 13.71 o
1 2 18 242.04 226.27 21.08 o
2 2 18 2480.79 2503.97 55.73 o
3 2 18 541.52 562.45 25.20 o
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1 3 18 120.12 78.75 20.02 o
2 3 18 5.53 -12.89 12.89 o
3 3 18 141.38 116.60 19.41 o
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2 0 19 950.61 1058.35 44.89 o
3 0 19 271.62 282.31 28.21 o
4 0 19 11.52 9.69 17.43 o
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0 1 19 171.44 117.82 17.76 o
1 1 19 252.15 249.81 18.04 o
2 1 19 461.88 564.88 35.40 o
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-1 2 19 347.75 308.32 21.92 o
0 2 19 44.03 36.52 16.71 o
1 2 19 326.96 288.94 22.12 o
2 2 19 344.94 308.92 77.70 o
3 2 19 404.45 402.01 36.72 o
4 2 19 867.79 964.03 50.11 o
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-2 3 19 514.52 502.15 31.98 o
-1 3 19 356.87 356.15 26.78 o
0 3 19 13.34 5.57 15.47 o
1 3 19 371.64 339.34 28.85 o
2 3 19 504.41 478.42 32.91 o
3 3 19 263.86 277.58 27.89 o
0 0 20 172.86 245.34 31.08 o
1 0 20 389.90 500.01 37.55 o
2 0 20 22.84 55.07 25.78 o
3 0 20 60.43 81.91 24.04 o
4 0 20 565.15 556.71 34.89 o
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-1 1 20 417.96 531.96 28.86 o
0 1 20 495.92 468.02 27.85 o
1 1 20 405.77 506.49 35.43 o
2 1 20 618.72 755.39 42.27 o
3 1 20 419.26 528.36 35.27 o
4 1 20 104.85 161.70 29.82 o
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-2 2 20 305.65 282.97 22.22 o
-1 2 20 328.65 319.41 23.47 o
0 2 20 234.97 180.88 21.80 o
1 2 20 317.05 228.32 25.22 o
2 2 20 288.96 280.97 28.73 o
3 2 20 338.83 354.65 38.76 o
-2 3 20 35.13 -5.47 17.74 o
-1 3 20 199.52 170.28 26.12 o
0 3 20 396.25 392.73 28.75 o
1 3 20 193.79 190.51 25.61 o
2 3 20 33.39 11.35 20.22 o
1 0 21 56.61 104.19 24.55 o
2 0 21 1456.60 1916.92 71.93 o
3 0 21 0.51 16.60 20.42 o
4 0 21 1.47 -4.12 21.96 o
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-3 1 21 387.40 469.45 34.54 o
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-1 1 21 254.28 222.33 25.00 o
0 1 21 1844.04 2043.09 66.40 o
2 1 21 12.69 45.58 25.06 o
3 1 21 392.86 440.62 38.78 o
4 1 21 590.60 564.48 40.59 o
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-2 2 21 514.03 425.67 29.08 o
-1 2 21 557.14 480.91 27.64 o
0 2 21 23.09 6.91 16.09 o
1 2 21 566.66 528.37 30.85 o
3 2 21 80.27 102.24 33.53 o
1 0 22 55.65 105.53 28.47 o
2 0 22 117.45 255.74 36.02 o
3 0 22 7.86 9.38 20.21 o
-3 1 22 276.28 330.60 34.09 o
-2 1 22 555.36 549.10 33.65 o
-1 1 22 86.41 79.96 22.08 o
0 1 22 0.20 26.91 20.42 o
2 1 22 554.92 758.32 43.79 o
3 1 22 281.17 321.21 38.74 o
-2 2 22 2.60 14.85 17.84 o
-1 2 22 563.74 579.53 31.68 o
0 2 22 295.20 264.22 25.01 o
1 2 22 543.86 554.92 37.68 o
1 0 23 47.76 68.59 36.41 o
2 0 23 801.06 929.21 49.15 o
-2 1 23 36.57 115.52 29.40 o
-1 1 23 183.36 230.76 25.09 o
0 1 23 1410.46 1901.79 69.99 o