#------------------------------------------------------------------------------
#$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $
#$Revision: 26848 $
#$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/74/2017491.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_2017491_Fobs
loop_
_publ_author_name
'Wood, Matthew R.'
'Thompson, Hugh W.'
'Brettell, Thomas A.'
'Lalancette, Roger A.'
_publ_section_title
;
 The hydrated and anhydrous gold(III) tetrachloride salts of
 <small>L</small>-ecgonine, an important forensic toxicology marker for
 cocaine
;
_journal_coeditor_code           SQ3203
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m4
_journal_page_last               m8
_journal_volume                  66
_journal_year                    2010
_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                   10.0276
_cell_length_b                   15.7339
_cell_length_c                   18.6416
_exptl_crystal_F_000             1984.00
_reflns_d_resolution_high        0.8364
_[local]_cod_data_source_file    sq3203IIsup3.hkl
_[local]_cod_data_source_block   II
#BEGIN Tags that were not found in dictionaries:
_shelx_title                     ' 012309M in P2(1)2(1)2(1)'
_shelx_refln_list_code           4
_shelx_f_calc_maximum            768.06
_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, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -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 335219.88 354684.41 7600.61 o
4 0 0 58476.17 62025.45 1605.05 o
6 0 0 71798.13 68794.38 2283.21 o
8 0 0 62244.45 56611.05 1550.15 o
10 0 0 46763.83 44812.57 1292.21 o
1 1 0 997.18 1131.16 40.41 o
2 1 0 6051.80 6118.69 125.37 o
3 1 0 5300.76 5418.73 112.66 o
4 1 0 119.88 96.06 35.32 o
5 1 0 36963.66 35559.23 875.16 o
6 1 0 712.98 770.55 85.18 o
7 1 0 32462.66 29850.53 573.21 o
8 1 0 166.07 147.68 51.25 o
9 1 0 493.88 495.04 66.93 o
10 1 0 52.93 61.05 45.93 o
11 1 0 3124.88 3157.12 116.28 o
0 2 0 260952.58 250915.78 11996.05 o
1 2 0 710.40 838.81 32.24 o
2 2 0 67248.92 68260.43 1230.37 o
3 2 0 2455.82 2510.66 77.00 o
4 2 0 15968.54 15884.97 337.85 o
5 2 0 1584.73 1507.41 91.03 o
6 2 0 22794.15 21591.67 588.65 o
7 2 0 1164.49 1217.33 86.73 o
8 2 0 49177.87 45356.00 806.54 o
9 2 0 979.29 973.70 84.34 o
10 2 0 41642.99 42553.96 752.14 o
11 2 0 629.87 638.04 63.45 o
1 3 0 46.68 83.34 23.67 o
2 3 0 1006.26 1038.57 45.41 o
3 3 0 63.74 99.86 33.33 o
4 3 0 4388.77 4418.95 134.43 o
5 3 0 18767.99 18821.32 406.02 o
6 3 0 280.68 333.12 66.43 o
7 3 0 11724.82 11044.05 240.67 o
8 3 0 332.21 370.29 57.98 o
9 3 0 1378.97 1414.01 96.85 o
10 3 0 1115.23 1006.95 82.78 o
11 3 0 6262.92 6788.88 209.03 o
0 4 0 329261.81 313609.66 7268.54 o
1 4 0 17129.10 16902.16 306.66 o
2 4 0 15798.65 16018.95 275.98 o
3 4 0 4241.44 4684.96 134.59 o
4 4 0 3766.52 3827.52 126.18 o
5 4 0 9544.58 9517.76 244.46 o
6 4 0 32717.83 31568.88 818.82 o
7 4 0 7280.51 6867.52 163.32 o
8 4 0 26080.42 25305.41 506.97 o
9 4 0 3907.16 3900.39 149.63 o
10 4 0 33399.57 33478.45 719.21 o
11 4 0 477.44 552.55 68.55 o
1 5 0 5575.87 5525.57 117.41 o
2 5 0 1074.45 1124.85 52.48 o
3 5 0 2755.31 2923.38 104.20 o
4 5 0 4355.13 4793.05 150.75 o
5 5 0 19758.98 20243.56 445.32 o
6 5 0 1450.73 1548.61 76.03 o
7 5 0 22274.18 21233.16 357.40 o
8 5 0 5390.26 5520.58 186.02 o
9 5 0 774.17 724.97 78.74 o
10 5 0 4701.27 4784.15 155.27 o
11 5 0 6462.12 6830.88 200.99 o
0 6 0 589912.94 589243.94 27907.25 o
1 6 0 1124.92 1397.50 62.46 o
2 6 0 103035.24 102332.72 2035.30 o
3 6 0 9170.48 9366.21 257.48 o
4 6 0 18155.01 19165.53 465.51 o
5 6 0 30070.46 31288.40 719.23 o
6 6 0 49588.67 48671.21 687.88 o
7 6 0 12518.62 12273.35 301.04 o
8 6 0 49198.19 50709.22 911.78 o
9 6 0 1446.68 1523.34 102.83 o
10 6 0 38274.39 39416.11 765.74 o
11 6 0 236.46 298.43 64.17 o
1 7 0 3345.15 3464.86 115.93 o
2 7 0 2703.37 2908.18 138.30 o
3 7 0 5046.56 4832.19 192.34 o
4 7 0 5966.39 5967.90 229.79 o
5 7 0 12638.75 11993.03 283.40 o
6 7 0 1883.01 1863.43 92.53 o
7 7 0 23698.49 22735.74 474.06 o
8 7 0 1429.06 1502.93 108.53 o
9 7 0 1008.84 1110.60 90.92 o
10 7 0 1442.10 1427.18 87.31 o
11 7 0 285.70 219.49 73.34 o
0 8 0 305236.72 303751.50 10619.91 o
1 8 0 556.68 832.18 70.73 o
2 8 0 70058.27 69924.61 1616.63 o
3 8 0 19277.19 18497.08 513.47 o
4 8 0 14071.16 13840.50 422.79 o
5 8 0 22770.06 22564.54 384.54 o
6 8 0 43717.90 43037.39 652.80 o
7 8 0 4109.07 4289.78 175.06 o
8 8 0 34017.55 34621.32 659.10 o
9 8 0 55.30 107.24 50.69 o
10 8 0 28502.53 29408.48 941.16 o
1 9 0 609.52 530.63 75.89 o
2 9 0 58.86 112.06 50.01 o
3 9 0 9678.65 9955.75 332.42 o
4 9 0 2567.41 2537.17 102.63 o
5 9 0 30043.61 30235.33 425.95 o
6 9 0 1786.75 1841.93 115.20 o
7 9 0 18438.97 18665.43 381.40 o
8 9 0 861.15 1061.09 102.95 o
9 9 0 14.44 47.79 49.26 o
10 9 0 3694.27 3797.60 162.62 o
0 10 0 89047.98 89706.98 2353.37 o
1 10 0 17.45 145.67 54.10 o
2 10 0 23894.22 23117.04 633.78 o
3 10 0 13073.52 12915.78 279.15 o
4 10 0 6660.99 6595.45 147.07 o
5 10 0 13139.67 12909.45 270.20 o
6 10 0 8712.99 9234.95 242.36 o
7 10 0 4210.23 4498.67 162.96 o
8 10 0 18661.82 19492.86 427.22 o
9 10 0 393.77 402.87 74.26 o
1 11 0 2423.46 2327.86 118.61 o
2 11 0 3411.75 3338.46 118.40 o
3 11 0 1522.33 1531.96 80.60 o
4 11 0 1868.79 1815.25 100.14 o
5 11 0 1645.71 1685.59 99.67 o
6 11 0 506.76 503.26 74.82 o
7 11 0 2541.44 2696.07 127.11 o
8 11 0 5295.36 5318.39 174.82 o
9 11 0 295.73 350.37 58.63 o
0 12 0 78469.02 79330.80 1507.48 o
1 12 0 75.46 281.52 52.71 o
2 12 0 18736.01 19632.86 353.03 o
3 12 0 8769.03 8828.21 236.30 o
4 12 0 6029.49 6224.73 195.31 o
5 12 0 24334.53 24303.63 443.27 o
6 12 0 25446.20 25513.82 440.54 o
7 12 0 20032.80 19745.46 385.02 o
8 12 0 13719.49 14396.81 326.35 o
1 13 0 10340.33 10757.57 278.47 o
2 13 0 41.43 84.56 57.80 o
3 13 0 1623.28 1690.64 112.00 o
4 13 0 5193.96 5110.26 176.60 o
5 13 0 6131.10 6378.20 179.98 o
6 13 0 206.50 283.67 55.83 o
7 13 0 8902.01 8798.04 227.59 o
8 13 0 3378.01 3474.75 114.14 o
0 14 0 122595.24 123289.27 3118.46 o
1 14 0 3692.15 4055.43 168.17 o
2 14 0 51151.19 51580.07 888.76 o
3 14 0 41365.99 41298.90 723.92 o
4 14 0 6268.23 6061.20 191.86 o
5 14 0 39062.66 39497.27 685.69 o
6 14 0 20736.02 20725.50 410.77 o
7 14 0 10697.87 10520.24 250.81 o
1 15 0 4628.68 5046.21 182.32 o
2 15 0 647.09 777.47 89.87 o
3 15 0 3558.22 3614.29 148.63 o
4 15 0 2580.97 2637.72 127.52 o
5 15 0 4756.24 5026.72 163.17 o
6 15 0 3963.76 3851.29 143.98 o
7 15 0 12929.89 13530.89 550.24 o
0 16 0 21385.44 22933.71 728.04 o
1 16 0 1154.96 1403.24 108.11 o
2 16 0 11082.24 11420.62 301.47 o
3 16 0 18676.92 19443.22 431.72 o
4 16 0 4248.89 4465.67 151.30 o
5 16 0 16786.53 16792.18 375.10 o
1 17 0 2388.64 2527.39 138.44 o
2 17 0 188.35 197.89 61.80 o
3 17 0 914.23 970.80 90.93 o
4 17 0 1450.94 1380.55 94.92 o
5 17 0 443.82 499.46 82.62 o
0 18 0 9210.72 9595.36 523.11 o
1 18 0 1612.45 1474.75 111.99 o
2 18 0 4931.57 4956.72 360.65 o
2 0 1 16217.90 16330.46 285.82 o
3 0 1 1239.76 1420.50 50.89 o
4 0 1 989.27 1287.76 67.06 o
5 0 1 2895.83 3139.96 150.94 o
6 0 1 112.27 217.86 57.59 o
7 0 1 1092.44 1159.76 82.04 o
8 0 1 5974.58 5477.91 173.54 o
9 0 1 9751.09 9158.29 236.58 o
10 0 1 18108.77 17408.92 362.44 o
11 0 1 10012.52 10874.64 244.67 o
-11 1 1 9517.03 9811.10 225.97 o
-10 1 1 2.52 41.28 44.62 o
-9 1 1 4159.71 4212.78 151.56 o
-8 1 1 3691.72 3452.06 135.57 o
-7 1 1 39197.65 35435.76 677.17 o
-6 1 1 77899.41 75934.20 1726.02 o
-5 1 1 210105.09 211924.22 4553.81 o
-4 1 1 112274.80 114204.31 1935.28 o
-3 1 1 92176.06 93569.59 1513.35 o
-2 1 1 61632.78 63024.99 1253.77 o
-1 1 1 21953.14 22413.80 431.41 o
0 1 1 395.82 639.21 55.96 o
1 1 1 20170.16 21085.72 395.67 o
2 1 1 63479.83 66699.40 1087.62 o
3 1 1 88851.48 89427.23 1404.54 o
4 1 1 97370.02 100983.88 1766.67 o
5 1 1 199843.73 198742.64 3991.43 o
6 1 1 73473.55 71385.28 1716.68 o
7 1 1 41640.82 38209.83 690.39 o
8 1 1 2796.37 2668.47 124.63 o
9 1 1 4185.22 4041.45 150.00 o
10 1 1 9.06 99.18 48.18 o
11 1 1 9256.15 9738.05 225.49 o
-11 2 1 6691.37 6568.26 174.23 o
-10 2 1 17298.90 17744.39 380.34 o
-9 2 1 7330.85 6913.75 196.98 o
-8 2 1 8992.10 8188.11 225.64 o
-7 2 1 4724.08 4550.04 155.98 o
-6 2 1 1152.74 1201.35 103.92 o
-5 2 1 1288.01 1318.39 85.44 o
-4 2 1 5747.81 6067.18 180.98 o
-3 2 1 2039.61 2146.51 69.95 o
-2 2 1 2453.87 2530.66 71.53 o
-1 2 1 5872.21 6022.40 130.11 o
0 2 1 2242.84 2193.03 58.60 o
1 2 1 5357.93 5760.37 117.00 o
2 2 1 2630.98 2799.63 80.34 o
3 2 1 2268.40 2395.69 76.30 o
4 2 1 5652.46 5949.92 146.58 o
5 2 1 1201.50 1274.75 86.08 o
6 2 1 1667.49 1811.55 120.00 o
7 2 1 4602.70 4399.58 153.20 o
8 2 1 9742.03 8941.70 230.29 o
9 2 1 6472.82 6197.92 190.64 o
10 2 1 19265.25 19727.39 387.49 o
11 2 1 6783.60 6980.70 209.73 o
-11 3 1 5378.44 5916.56 228.56 o
-10 3 1 2597.72 2751.61 119.75 o
-9 3 1 9869.19 9479.28 241.77 o
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-7 3 1 28455.62 26419.21 406.53 o
-6 3 1 33268.12 32025.99 815.88 o
-5 3 1 110069.94 110113.48 2018.95 o
-4 3 1 27359.83 26472.39 587.95 o
-3 3 1 6887.89 6843.25 163.60 o
-2 3 1 15495.26 15166.21 262.92 o
-1 3 1 33310.89 33101.96 599.46 o
0 3 1 7457.39 7166.73 143.54 o
1 3 1 33112.20 32778.15 465.46 o
2 3 1 12820.78 12846.90 260.07 o
3 3 1 5215.10 5696.50 339.48 o
4 3 1 27321.91 27017.69 494.51 o
5 3 1 112044.94 110236.63 1995.48 o
6 3 1 32735.32 31166.35 810.67 o
7 3 1 25802.93 24213.96 443.46 o
8 3 1 3423.90 3325.50 142.06 o
9 3 1 8915.60 8637.73 275.51 o
10 3 1 3226.48 3329.12 150.91 o
11 3 1 5652.05 6048.21 192.03 o
-11 4 1 3399.02 3570.45 172.25 o
-10 4 1 10572.90 10735.16 298.85 o
-9 4 1 8849.04 8997.25 237.02 o
-8 4 1 9121.03 8566.65 232.07 o
-7 4 1 2714.56 2598.29 98.81 o
-6 4 1 5923.10 5901.13 235.77 o
-5 4 1 1299.00 1230.72 77.12 o
-4 4 1 4447.95 4670.06 160.43 o
-3 4 1 501.72 657.83 62.65 o
-2 4 1 457.28 475.53 41.94 o
-1 4 1 7175.86 7230.00 163.44 o
0 4 1 69.72 130.10 28.37 o
1 4 1 7278.73 7545.38 133.33 o
2 4 1 495.42 475.57 34.36 o
3 4 1 657.61 808.10 52.86 o
4 4 1 4722.76 4813.22 133.40 o
5 4 1 1068.36 1037.06 71.85 o
6 4 1 5259.10 5180.49 222.71 o
7 4 1 2353.21 2359.79 93.71 o
8 4 1 8447.62 8151.12 229.01 o
9 4 1 8497.85 8429.12 231.69 o
10 4 1 10258.27 10593.67 385.90 o
11 4 1 3540.22 3720.80 184.60 o
-11 5 1 8317.58 8781.44 235.26 o
-10 5 1 795.42 925.76 91.38 o
-9 5 1 4862.59 5079.86 171.13 o
-8 5 1 619.64 752.72 82.10 o
-7 5 1 26330.96 25244.10 402.30 o
-6 5 1 36167.32 34947.63 536.64 o
-5 5 1 126243.94 126836.13 2299.31 o
-4 5 1 29036.72 29617.51 598.99 o
-3 5 1 54467.43 55504.57 1110.61 o
-2 5 1 36133.40 37144.60 651.11 o
-1 5 1 16074.09 15638.95 287.63 o
0 5 1 27618.75 26636.79 469.83 o
1 5 1 15202.49 14775.54 264.11 o
2 5 1 36165.61 37880.46 655.65 o
3 5 1 51302.45 52706.13 930.16 o
4 5 1 28779.01 29675.55 597.76 o
5 5 1 124639.74 124604.48 2288.85 o
6 5 1 38428.98 37249.80 590.58 o
7 5 1 24812.53 23545.09 392.59 o
8 5 1 505.39 632.09 78.75 o
9 5 1 5237.42 4957.67 168.81 o
10 5 1 1106.15 1176.99 86.95 o
11 5 1 8408.86 8495.91 232.92 o
-11 6 1 4697.18 4972.65 256.43 o
-10 6 1 12178.93 12579.52 291.28 o
-9 6 1 3897.75 4067.45 155.94 o
-8 6 1 5317.39 5115.34 185.04 o
-7 6 1 5809.83 5843.92 192.39 o
-6 6 1 3111.97 3133.46 100.76 o
-5 6 1 6164.56 6334.73 200.60 o
-4 6 1 789.03 872.03 69.53 o
-3 6 1 656.36 778.13 65.40 o
-2 6 1 988.86 1198.01 68.53 o
-1 6 1 4065.75 4092.18 103.84 o
0 6 1 2060.77 2152.25 76.66 o
1 6 1 4412.06 4430.16 123.49 o
2 6 1 1330.05 1487.58 95.08 o
3 6 1 1011.34 1166.44 90.46 o
4 6 1 1033.50 1086.38 84.55 o
5 6 1 6742.69 7083.61 232.48 o
6 6 1 3167.14 3197.62 112.49 o
7 6 1 7521.90 7472.20 216.90 o
8 6 1 6461.51 6526.13 199.36 o
9 6 1 5117.26 5212.00 168.39 o
10 6 1 13829.74 14285.90 300.33 o
-11 7 1 8361.57 8497.55 346.41 o
-10 7 1 2642.35 2658.21 109.97 o
-9 7 1 5781.57 6156.15 188.21 o
-8 7 1 6885.58 7474.94 217.43 o
-7 7 1 40160.97 38973.51 644.85 o
-6 7 1 32223.44 31519.22 461.37 o
-5 7 1 147103.34 142990.61 2103.09 o
-4 7 1 56101.68 57211.92 1310.01 o
-3 7 1 92644.66 94814.96 2145.09 o
-2 7 1 40558.48 40469.49 964.77 o
-1 7 1 79504.88 83232.17 1469.56 o
0 7 1 31129.69 30519.17 595.70 o
1 7 1 75877.05 77346.64 1455.81 o
2 7 1 41071.14 40229.52 966.70 o
3 7 1 92450.32 94358.98 2142.72 o
4 7 1 52263.23 52490.20 1296.86 o
5 7 1 144876.98 142480.02 2323.25 o
6 7 1 31750.38 31242.22 457.36 o
7 7 1 39418.50 38198.00 650.51 o
8 7 1 6299.63 6125.40 202.58 o
9 7 1 5506.31 5769.11 183.06 o
10 7 1 2202.83 2373.57 105.84 o
-10 8 1 13310.72 13884.81 288.22 o
-9 8 1 6891.50 7119.92 197.51 o
-8 8 1 5104.62 5384.35 185.90 o
-7 8 1 2139.12 2086.25 102.19 o
-6 8 1 2749.76 2852.39 101.30 o
-5 8 1 564.11 668.83 63.72 o
-4 8 1 1711.89 1782.61 124.36 o
-3 8 1 1300.90 1316.54 104.20 o
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-1 8 1 6462.45 6770.61 182.47 o
0 8 1 221.18 308.14 46.67 o
1 8 1 5357.74 5581.22 187.25 o
2 8 1 2405.75 2407.50 130.63 o
3 8 1 1512.67 1545.07 108.89 o
4 8 1 1187.87 1298.40 111.30 o
5 8 1 355.21 368.07 53.14 o
6 8 1 2168.95 2242.35 94.99 o
7 8 1 1848.99 1869.99 107.48 o
8 8 1 5463.34 5617.52 185.60 o
9 8 1 6005.77 6047.87 186.99 o
10 8 1 13223.69 13369.73 526.06 o
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-9 9 1 8064.97 8246.48 213.09 o
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-5 9 1 50137.90 49885.75 683.03 o
-4 9 1 17331.96 17602.97 308.04 o
-3 9 1 14606.98 14366.65 447.74 o
-2 9 1 30974.19 31434.39 795.72 o
-1 9 1 13704.62 13152.96 355.80 o
0 9 1 38725.86 39175.43 769.85 o
1 9 1 16689.02 16197.30 448.32 o
2 9 1 30746.49 30936.56 795.29 o
3 9 1 16545.70 16166.21 460.22 o
4 9 1 15119.50 15630.34 298.14 o
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10 9 1 2463.48 2600.22 182.37 o
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-5 10 1 1554.71 1609.29 97.90 o
-4 10 1 344.96 395.00 48.28 o
-3 10 1 912.44 908.57 68.23 o
-2 10 1 407.65 469.97 79.78 o
-1 10 1 1522.52 1567.33 119.76 o
0 10 1 497.68 564.23 74.26 o
1 10 1 1973.99 2012.49 132.22 o
2 10 1 573.23 713.88 89.40 o
3 10 1 616.10 638.89 65.27 o
4 10 1 186.39 275.79 44.70 o
5 10 1 2027.19 2109.44 105.34 o
6 10 1 2138.74 2283.90 110.73 o
7 10 1 4571.24 4379.34 158.43 o
8 10 1 4138.26 4339.02 198.76 o
9 10 1 5746.64 5830.96 177.24 o
-9 11 1 4481.69 4542.66 252.50 o
-8 11 1 4667.64 4898.87 166.33 o
-7 11 1 11933.88 12303.36 374.97 o
-6 11 1 10106.87 10162.36 257.34 o
-5 11 1 31946.77 31887.27 529.13 o
-4 11 1 4859.07 5244.33 157.84 o
-3 11 1 9072.90 9153.92 197.25 o
-2 11 1 26394.52 25469.12 425.96 o
-1 11 1 8371.90 8349.57 238.00 o
0 11 1 28403.30 29044.51 667.92 o
1 11 1 10076.32 9968.88 253.93 o
2 11 1 25617.99 25131.01 393.73 o
3 11 1 11033.75 11163.29 205.50 o
4 11 1 5761.25 6161.51 173.00 o
5 11 1 33907.18 33430.07 549.11 o
6 11 1 10340.72 10635.25 257.63 o
7 11 1 11592.45 11687.71 275.43 o
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9 11 1 4376.97 4421.87 179.66 o
-8 12 1 2173.06 2458.54 157.97 o
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-6 12 1 4569.86 4815.25 169.87 o
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-2 4 21 325.74 442.21 84.67 o
-1 4 21 1538.30 1622.52 72.41 o
0 4 21 53.77 48.20 32.26 o
1 4 21 1485.69 1565.85 84.06 o
-1 5 21 2306.85 2556.96 168.88 o
0 5 21 3602.72 3765.13 208.87 o
1 5 21 2106.94 2427.34 166.71 o
0 6 21 12.62 8.63 63.09 o