#------------------------------------------------------------------------------
#$Date: 2016-04-03 06:51:20 +0300 (Sun, 03 Apr 2016) $
#$Revision: 181302 $
#$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/80/2238045.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_2238045_Fobs
loop_
_publ_author_name
'Gao, Zhiqing'
'Zhang, Junhong'
'Hao, Xuyi'
'Wang, Daqi'
'Zhang, Tingting'
_publ_section_title
;
 Aquatrimethyl[2-(4-methylpyrimidin-2-ylsulfanyl)acetato-\k<i>O</i>]tin(IV)
;
_journal_coeditor_code           SU2595
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m313
_journal_volume                  69
_journal_year                    2013
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90.000
_cell_angle_beta                 113.575
_cell_angle_gamma                90.000
_cell_length_a                   7.7658
_cell_length_b                   11.0901
_cell_length_c                   18.8261
_exptl_crystal_F_000             728.00
_reflns_d_resolution_high        0.8360
_cod_data_source_file            su2595Isup2.hkl
_cod_data_source_block           I
#BEGIN Tags that were not found in dictionaries:
_shelx_title                     ' I         P21/C        R   0.05'
_shelx_refln_list_code           4
_shelx_f_calc_maximum            277.83
_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+1/2, -z+1/2'
'-x, -y, -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
1 0 0 28987.02 28896.37 1329.90 o
2 0 0 2498.31 2579.50 72.95 o
3 0 0 8838.73 10393.95 297.07 o
4 0 0 14555.66 16335.48 576.93 o
5 0 0 7074.88 7702.09 303.34 o
6 0 0 597.35 684.24 136.46 o
7 0 0 211.18 257.24 39.70 o
8 0 0 309.77 414.20 80.80 o
1 1 0 35.00 39.93 4.97 o
2 1 0 56.31 69.06 8.02 o
3 1 0 237.72 220.55 33.54 o
4 1 0 423.15 490.72 40.20 o
5 1 0 110.04 126.78 28.03 o
6 1 0 28.87 86.29 30.07 o
7 1 0 2.06 18.16 16.98 o
8 1 0 16.57 17.61 29.84 o
0 2 0 48180.56 38296.23 767.47 o
1 2 0 6126.74 5714.52 88.53 o
2 2 0 2428.38 2822.00 77.15 o
3 2 0 6929.15 7087.21 144.64 o
4 2 0 11534.18 11885.14 279.66 o
5 2 0 4692.32 4494.67 253.57 o
6 2 0 450.03 419.24 60.96 o
7 2 0 129.40 146.16 21.37 o
8 2 0 250.12 255.44 72.31 o
1 3 0 578.27 496.58 25.50 o
2 3 0 289.67 263.85 16.18 o
3 3 0 1900.89 1841.41 67.16 o
4 3 0 246.33 249.43 42.43 o
5 3 0 47.20 30.86 21.64 o
6 3 0 634.87 674.75 50.62 o
7 3 0 163.85 150.09 35.36 o
8 3 0 124.19 108.71 51.49 o
0 4 0 26407.54 26332.47 836.98 o
1 4 0 25697.64 23416.58 1018.28 o
2 4 0 1421.34 1421.41 66.54 o
3 4 0 903.58 937.63 54.19 o
4 4 0 3959.04 4364.06 269.85 o
5 4 0 2791.27 2731.92 167.09 o
6 4 0 423.28 407.54 48.54 o
7 4 0 4.48 -9.52 20.35 o
8 4 0 125.58 125.46 50.03 o
1 5 0 4241.89 4691.36 226.93 o
2 5 0 6559.04 5536.19 351.10 o
3 5 0 8160.69 7391.88 168.25 o
4 5 0 259.17 222.12 34.42 o
5 5 0 391.61 331.62 65.12 o
6 5 0 510.45 452.74 73.03 o
7 5 0 452.84 442.56 59.38 o
0 6 0 4885.03 5527.86 141.95 o
1 6 0 2425.48 2995.27 86.76 o
2 6 0 128.59 156.85 25.34 o
3 6 0 2167.59 2052.78 138.21 o
4 6 0 2586.86 2054.47 526.88 o
5 6 0 1013.19 1029.25 81.90 o
6 6 0 182.00 156.11 39.93 o
7 6 0 55.77 55.17 19.39 o
1 7 0 1072.27 1097.32 55.91 o
2 7 0 4718.72 4999.76 152.16 o
3 7 0 3895.84 3943.37 150.57 o
4 7 0 201.22 115.58 47.11 o
5 7 0 235.98 320.85 33.98 o
6 7 0 384.57 456.40 57.80 o
7 7 0 631.51 810.78 61.22 o
0 8 0 2718.24 2840.10 123.03 o
1 8 0 1333.47 1364.01 56.72 o
2 8 0 102.58 120.68 22.28 o
3 8 0 12.53 -1.49 18.95 o
4 8 0 277.92 257.91 33.79 o
5 8 0 71.58 46.73 18.53 o
6 8 0 102.43 132.84 40.70 o
1 9 0 404.17 387.29 35.16 o
2 9 0 2798.01 2794.08 144.26 o
3 9 0 1599.00 1710.74 66.12 o
4 9 0 177.07 171.42 23.38 o
5 9 0 10.25 4.02 10.43 o
6 9 0 288.78 327.16 29.90 o
0 10 0 280.20 264.44 65.95 o
1 10 0 277.21 180.96 67.41 o
2 10 0 0.06 4.44 12.05 o
3 10 0 15.28 14.35 9.22 o
4 10 0 25.30 21.60 13.76 o
5 10 0 1.00 2.64 13.15 o
1 11 0 351.44 346.94 47.60 o
2 11 0 1528.98 1577.32 78.21 o
3 11 0 939.05 970.01 50.91 o
4 11 0 66.09 46.91 18.52 o
0 12 0 565.73 690.00 86.94 o
1 12 0 155.96 176.75 25.10 o
2 12 0 5.47 8.09 10.77 o
3 12 0 200.11 221.15 20.72 o
1 13 0 87.01 79.74 18.91 o
-8 1 1 309.19 382.13 48.46 o
-7 1 1 632.56 714.81 44.23 o
-6 1 1 156.96 127.22 33.94 o
-5 1 1 882.25 789.36 62.28 o
-4 1 1 3121.02 3260.61 132.41 o
-3 1 1 14052.93 15806.17 282.11 o
-2 1 1 12602.61 13324.94 342.80 o
-1 1 1 5581.71 5652.43 112.98 o
0 1 1 2882.54 2803.12 60.41 o
1 1 1 32590.65 33295.71 278.78 o
2 1 1 4784.96 5205.84 146.80 o
3 1 1 482.88 493.12 46.51 o
4 1 1 666.78 816.74 45.80 o
5 1 1 1233.34 1310.26 82.73 o
6 1 1 1343.02 1383.63 59.72 o
7 1 1 486.33 473.06 47.90 o
8 1 1 4.50 58.34 29.58 o
-8 2 1 4.92 4.57 18.04 o
-7 2 1 110.23 97.02 17.02 o
-6 2 1 457.83 410.15 59.78 o
-5 2 1 190.22 211.29 40.98 o
-4 2 1 172.35 224.57 49.26 o
-3 2 1 136.50 146.73 18.09 o
-2 2 1 1776.26 1637.17 49.37 o
-1 2 1 7551.37 6492.57 100.65 o
0 2 1 1937.15 1517.52 137.44 o
1 2 1 30.59 54.23 6.61 o
2 2 1 449.54 462.69 24.62 o
3 2 1 1605.76 1658.30 60.86 o
4 2 1 2099.72 2041.11 93.19 o
5 2 1 13.33 10.96 14.71 o
6 2 1 2.54 -11.95 11.95 o
7 2 1 327.35 363.35 37.41 o
8 2 1 9.01 -39.97 39.97 o
-8 3 1 155.39 177.70 30.47 o
-7 3 1 416.83 389.10 44.20 o
-6 3 1 5.81 8.09 12.72 o
-5 3 1 162.45 128.71 34.36 o
-4 3 1 2070.46 2078.38 117.90 o
-3 3 1 6591.95 6908.32 132.26 o
-2 3 1 283.45 308.75 19.67 o
-1 3 1 12.46 25.48 8.63 o
0 3 1 3144.69 3160.33 93.73 o
1 3 1 5180.22 4875.22 166.58 o
2 3 1 5403.63 5683.79 109.83 o
3 3 1 221.10 211.26 22.04 o
4 3 1 519.12 553.51 63.04 o
5 3 1 779.43 820.24 83.13 o
6 3 1 742.95 673.07 56.95 o
7 3 1 422.48 300.80 55.45 o
8 3 1 5.39 -19.17 19.17 o
-8 4 1 0.41 -1.15 13.75 o
-7 4 1 110.59 104.46 26.80 o
-6 4 1 1066.92 1057.79 93.35 o
-5 4 1 1389.29 1306.76 95.54 o
-4 4 1 553.91 561.44 54.66 o
-3 4 1 138.71 110.67 17.22 o
-2 4 1 7455.84 8004.63 168.43 o
-1 4 1 6160.49 6033.71 144.29 o
0 4 1 4691.87 4993.72 126.48 o
1 4 1 296.37 283.81 36.21 o
2 4 1 3594.72 3614.44 203.82 o
3 4 1 6561.09 6532.99 148.67 o
4 4 1 3153.21 3161.55 133.65 o
5 4 1 61.04 44.83 28.54 o
6 4 1 164.98 150.04 29.46 o
7 4 1 467.84 385.66 65.32 o
-8 5 1 70.28 85.17 25.67 o
-7 5 1 57.64 90.93 27.75 o
-6 5 1 2.33 28.38 19.44 o
-5 5 1 142.67 74.74 40.19 o
-4 5 1 1070.38 865.38 99.07 o
-3 5 1 2470.29 2325.11 150.89 o
-2 5 1 52.65 44.97 16.00 o
-1 5 1 538.53 563.92 44.82 o
0 5 1 1283.22 1191.35 51.66 o
1 5 1 3664.09 3697.02 235.85 o
2 5 1 2818.15 2475.88 111.34 o
3 5 1 1244.37 989.15 89.40 o
4 5 1 32.09 34.85 32.82 o
5 5 1 242.94 198.43 39.92 o
6 5 1 357.43 339.79 58.81 o
7 5 1 200.01 218.09 39.90 o
-7 6 1 62.84 52.29 19.07 o
-6 6 1 1637.71 1731.67 125.09 o
-5 6 1 2656.69 2657.34 112.85 o
-4 6 1 1401.35 1556.52 115.61 o
-3 6 1 769.47 660.32 54.10 o
-2 6 1 9013.52 9456.42 257.69 o
-1 6 1 17988.92 20688.51 491.55 o
0 6 1 6352.61 6901.53 99.02 o
1 6 1 687.52 774.93 48.09 o
2 6 1 7261.39 7609.96 576.66 o
3 6 1 6806.93 6080.62 273.31 o
4 6 1 4148.23 3316.88 496.56 o
5 6 1 118.65 98.65 27.08 o
6 6 1 416.07 352.20 72.09 o
7 6 1 311.76 392.95 43.79 o
-7 7 1 8.32 0.92 11.96 o
-6 7 1 48.26 33.48 18.46 o
-5 7 1 6.29 -0.41 12.77 o
-4 7 1 23.39 19.34 26.15 o
-3 7 1 49.64 55.83 18.58 o
-2 7 1 51.64 55.33 16.95 o
-1 7 1 119.16 93.16 18.88 o
0 7 1 7.33 9.65 8.68 o
1 7 1 73.89 69.27 15.01 o
2 7 1 54.20 37.96 21.15 o
3 7 1 7.37 1.79 23.32 o
4 7 1 1.27 6.11 16.53 o
5 7 1 47.11 31.19 17.66 o
6 7 1 9.00 33.27 39.45 o
7 7 1 4.42 -5.31 8.58 o
-6 8 1 1183.94 1449.76 78.32 o
-5 8 1 2160.34 2366.88 93.87 o
-4 8 1 414.49 439.97 43.59 o
-3 8 1 740.01 707.62 62.39 o
-2 8 1 5871.42 6601.34 251.22 o
-1 8 1 9645.12 10152.41 174.05 o
0 8 1 6023.83 5894.15 126.15 o
1 8 1 362.41 311.55 37.20 o
2 8 1 3137.48 3481.71 169.15 o
3 8 1 5619.69 6285.58 254.79 o
4 8 1 3302.40 3530.29 101.99 o
5 8 1 166.61 216.61 32.29 o
6 8 1 390.75 448.60 41.40 o
-6 9 1 6.64 20.03 12.21 o
-5 9 1 1.49 -14.27 14.27 o
-4 9 1 13.89 -1.77 6.99 o
-3 9 1 34.30 36.35 18.89 o
-2 9 1 0.88 9.83 8.08 o
-1 9 1 9.03 9.56 14.58 o
0 9 1 24.98 11.30 10.03 o
1 9 1 2.37 6.73 15.79 o
2 9 1 2.20 13.96 10.25 o
3 9 1 39.72 43.76 12.30 o
4 9 1 58.85 58.79 18.43 o
5 9 1 4.83 13.78 13.55 o
6 9 1 20.51 18.65 15.52 o
-5 10 1 1183.32 1368.10 65.67 o
-4 10 1 164.60 170.28 26.25 o
-3 10 1 310.39 302.69 28.99 o
-2 10 1 2482.41 2441.02 103.54 o
-1 10 1 4486.71 4367.75 186.56 o
0 10 1 4082.44 4101.44 172.08 o
1 10 1 136.08 107.25 20.45 o
2 10 1 738.79 756.31 38.25 o
3 10 1 2497.59 2635.94 109.03 o
4 10 1 1994.76 2099.98 76.85 o
5 10 1 148.93 154.73 22.02 o
-4 11 1 459.72 498.33 49.71 o
-3 11 1 738.82 769.17 52.54 o
-2 11 1 424.42 427.86 35.60 o
-1 11 1 47.36 95.00 27.48 o
0 11 1 1277.29 1274.51 91.69 o
1 11 1 1591.98 1733.67 104.14 o
2 11 1 332.48 280.00 33.99 o
3 11 1 0.76 -10.48 10.48 o
4 11 1 63.22 56.34 15.32 o
-3 12 1 237.85 240.80 31.58 o
-2 12 1 1412.46 1455.93 84.78 o
-1 12 1 2415.22 2571.76 94.15 o
0 12 1 1066.76 1114.53 77.51 o
1 12 1 22.85 -15.02 15.02 o
2 12 1 900.49 937.00 52.72 o
3 12 1 1173.29 1295.97 55.25 o
-1 13 1 8.47 -10.93 16.51 o
0 13 1 556.35 556.05 32.29 o
1 13 1 866.95 967.45 60.30 o
-8 0 2 501.01 524.35 55.58 o
-7 0 2 2900.58 2986.39 117.70 o
-6 0 2 3510.19 3266.73 292.67 o
-5 0 2 718.37 864.70 92.51 o
-4 0 2 14051.27 15795.07 761.77 o
-3 0 2 28691.15 31035.04 590.87 o
-2 0 2 58183.56 59872.11 508.80 o
-1 0 2 27674.47 26819.47 440.42 o
0 0 2 1855.55 1995.52 34.31 o
1 0 2 64329.97 58931.70 1753.30 o
2 0 2 23472.14 24735.76 281.16 o
3 0 2 11103.55 11974.20 343.92 o
4 0 2 470.65 432.70 96.85 o
5 0 2 2898.78 2856.59 233.13 o
6 0 2 2913.07 2992.26 124.37 o
7 0 2 859.57 799.56 90.49 o
8 0 2 101.00 169.86 47.19 o
-8 1 2 3.13 4.77 11.28 o
-7 1 2 8.12 -10.02 13.12 o
-6 1 2 1.78 2.67 21.81 o
-5 1 2 329.78 329.36 50.05 o
-4 1 2 222.26 234.47 24.66 o
-3 1 2 3846.68 4453.32 89.13 o
-2 1 2 4570.45 4981.61 85.15 o
-1 1 2 1357.57 1501.84 72.21 o
0 1 2 111.90 177.34 8.36 o
1 1 2 225.08 243.46 22.54 o
2 1 2 678.25 741.55 35.73 o
3 1 2 230.08 234.21 33.96 o
4 1 2 35.38 37.46 15.60 o
5 1 2 377.91 365.23 43.30 o
6 1 2 0.38 -2.04 17.08 o
7 1 2 7.43 13.90 16.21 o
8 1 2 8.51 15.37 28.66 o
-8 2 2 363.13 362.11 49.64 o
-7 2 2 1312.73 1488.59 64.91 o
-6 2 2 2998.16 2830.96 160.66 o
-5 2 2 299.82 336.98 51.33 o
-4 2 2 4232.54 4313.02 155.84 o
-3 2 2 10878.34 10565.02 334.64 o
-2 2 2 9770.74 9583.72 187.18 o
-1 2 2 8890.70 7552.70 438.63 o
0 2 2 1237.67 1243.27 30.68 o
1 2 2 24092.51 25692.71 954.60 o
2 2 2 24792.41 27612.65 586.38 o
3 2 2 7392.50 7737.13 139.00 o
4 2 2 820.37 850.57 61.93 o
5 2 2 1431.38 1465.71 92.13 o
6 2 2 2057.01 2075.07 138.33 o
7 2 2 559.98 542.44 53.05 o
8 2 2 84.30 151.10 44.80 o
-8 3 2 51.06 24.12 14.39 o
-7 3 2 6.43 3.18 13.48 o
-6 3 2 14.42 -7.21 21.88 o
-5 3 2 467.63 440.61 62.17 o
-4 3 2 381.01 303.11 38.77 o
-3 3 2 213.93 211.09 20.69 o
-2 3 2 1006.25 941.29 29.84 o
-1 3 2 9908.00 9330.49 510.43 o
0 3 2 6394.46 5294.44 371.91 o
1 3 2 4380.73 4151.05 121.83 o
2 3 2 18.66 35.63 11.90 o
3 3 2 103.18 96.46 19.08 o
4 3 2 1426.30 1434.19 95.78 o
5 3 2 1224.15 1232.81 102.78 o
6 3 2 16.34 24.10 13.94 o
7 3 2 3.27 8.57 19.57 o
-8 4 2 312.37 238.45 38.06 o
-7 4 2 632.03 572.21 67.52 o
-6 4 2 1731.66 1580.70 99.87 o
-5 4 2 4.71 -18.92 18.92 o
-4 4 2 2805.43 2965.47 152.94 o
-3 4 2 7226.68 7581.36 151.26 o
-2 4 2 16386.63 15727.17 660.60 o
-1 4 2 5683.15 5703.98 163.75 o
0 4 2 1676.39 1803.71 58.12 o
1 4 2 5617.57 4420.03 202.93 o
2 4 2 16133.70 15962.00 865.78 o
3 4 2 4396.67 4382.80 145.87 o
4 4 2 561.49 585.59 58.05 o
5 4 2 542.37 492.92 73.12 o
6 4 2 1431.09 1193.18 92.21 o
7 4 2 493.29 494.68 70.08 o
-8 5 2 167.50 146.61 29.73 o
-7 5 2 1.41 -5.64 18.38 o
-6 5 2 89.51 71.22 17.68 o
-5 5 2 2336.74 2090.82 440.05 o
-4 5 2 6319.48 6838.66 636.36 o
-3 5 2 4242.99 3937.44 214.33 o
-2 5 2 588.21 616.97 61.72 o
-1 5 2 3339.98 3721.86 534.86 o
0 5 2 11469.40 11306.26 251.36 o
1 5 2 1959.08 1740.58 71.51 o
2 5 2 2.87 8.85 12.11 o
3 5 2 2793.80 2556.79 144.43 o
4 5 2 2280.12 2025.68 122.60 o
5 5 2 683.54 601.45 54.07 o
6 5 2 43.98 -8.25 59.29 o
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-7 6 2 458.40 538.96 93.54 o
-6 6 2 552.76 610.76 76.10 o
-5 6 2 18.22 11.05 58.72 o
-4 6 2 811.50 820.51 105.30 o
-3 6 2 2585.32 2313.81 100.97 o
-2 6 2 5782.84 6192.26 219.12 o
-1 6 2 215.18 206.64 21.52 o
0 6 2 1630.06 1906.76 67.32 o
1 6 2 4958.05 5711.38 144.66 o
2 6 2 5527.38 4980.76 205.49 o
3 6 2 791.66 698.67 76.96 o
4 6 2 7.20 0.38 23.06 o
5 6 2 389.73 343.39 43.24 o
6 6 2 287.75 285.72 49.15 o
7 6 2 117.00 170.32 27.65 o
-7 7 2 11.09 7.21 12.94 o
-6 7 2 104.14 70.97 24.85 o
-5 7 2 725.61 707.95 57.70 o
-4 7 2 2584.77 2723.62 146.40 o
-3 7 2 1350.49 1313.02 75.23 o
-2 7 2 1147.82 1194.25 76.90 o
-1 7 2 5894.08 6024.49 194.00 o
0 7 2 8823.28 9274.66 160.99 o
1 7 2 5024.06 5599.27 185.96 o
2 7 2 719.24 842.19 142.55 o
3 7 2 1520.96 1691.05 116.71 o
4 7 2 1788.35 1772.63 81.23 o
5 7 2 942.37 1025.29 56.20 o
6 7 2 224.58 241.75 41.07 o
-7 8 2 94.96 101.12 38.81 o
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-4 8 2 163.28 163.24 35.12 o
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-2 8 2 940.41 1016.61 84.63 o
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1 8 2 595.35 621.47 51.57 o
2 8 2 603.06 549.70 68.66 o
3 8 2 48.54 21.39 13.48 o
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5 8 2 118.70 128.26 20.61 o
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-4 9 2 1536.66 1501.92 60.35 o
-3 9 2 1674.68 1638.40 93.81 o
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1 9 2 3278.86 3189.10 118.98 o
2 9 2 118.54 112.94 15.18 o
3 9 2 376.54 357.25 37.84 o
4 9 2 1206.40 1335.35 68.80 o
5 9 2 712.56 838.51 48.68 o
-5 10 2 6.38 12.86 12.53 o
-4 10 2 0.06 2.94 11.57 o
-3 10 2 41.68 49.24 18.26 o
-2 10 2 48.71 43.01 23.57 o
-1 10 2 55.87 13.07 13.02 o
0 10 2 0.13 15.86 12.69 o
1 10 2 2.71 7.13 14.51 o
2 10 2 51.55 35.71 14.61 o
3 10 2 13.06 -0.97 16.01 o
4 10 2 0.34 2.11 13.72 o
5 10 2 14.51 2.65 9.22 o
-5 11 2 288.47 340.83 27.40 o
-4 11 2 458.21 487.83 49.02 o
-3 11 2 355.94 321.23 30.88 o
-2 11 2 136.57 141.19 20.08 o
-1 11 2 1754.81 1768.62 106.33 o
0 11 2 1194.75 1205.12 88.97 o
1 11 2 1739.98 1876.55 112.57 o
2 11 2 134.32 130.74 20.92 o
3 11 2 174.36 193.54 27.66 o
4 11 2 455.67 481.34 41.64 o
-3 12 2 153.28 149.88 25.93 o
-2 12 2 432.87 453.00 71.56 o
-1 12 2 292.70 293.24 39.76 o
0 12 2 0.01 -13.21 13.21 o
1 12 2 98.79 99.64 28.49 o
2 12 2 370.47 403.72 34.51 o
3 12 2 255.12 248.43 31.43 o
-1 13 2 99.56 99.04 16.64 o
0 13 2 285.73 255.95 25.56 o
1 13 2 204.40 198.26 28.50 o
-8 1 3 8.30 1.62 9.32 o
-7 1 3 331.70 318.88 28.27 o
-6 1 3 2084.98 2140.43 135.57 o
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