#------------------------------------------------------------------------------
#$Date: 2017-03-02 07:38:46 +0200 (Thu, 02 Mar 2017) $
#$Revision: 192757 $
#$URL: file:///home/coder/svn-repositories/cod/hkl/2/24/20/2242042.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_2242042
_cell_angle_alpha                90.000
_cell_angle_beta                 100.838
_cell_angle_gamma                90.000
_cell_length_a                   10.1669
_cell_length_b                   13.4820
_cell_length_c                   13.3770
_exptl_crystal_F_000             992.00
_reflns_d_resolution_high        0.8234
_cod_data_source_file            wm5369Isup2.hkl
_cod_data_source_block           I
_shelx_title                     ' TA_L3AG   STADI4  RT, DIFABAS'
_shelx_refln_list_code           4
_shelx_f_calc_maximum            289.48
_shelx_f_squared_multiplier      1.000
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -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
2 0 0 9971.17 10442.32 49.31 o
4 0 0 14587.07 13895.36 80.87 o
6 0 0 49477.48 49426.96 204.03 o
8 0 0 2408.01 2198.79 48.76 o
10 0 0 2109.41 2132.96 56.28 o
12 0 0 314.60 304.87 29.40 o
1 1 0 493.69 455.46 8.18 o
2 1 0 2119.52 2026.07 21.61 o
3 1 0 5549.74 5407.60 42.46 o
4 1 0 12799.14 12889.81 76.47 o
5 1 0 500.47 498.58 18.15 o
6 1 0 11.95 39.50 10.22 o
7 1 0 1016.26 991.85 30.04 o
8 1 0 53.71 60.19 13.63 o
9 1 0 3535.00 3144.91 62.67 o
10 1 0 943.65 930.58 38.38 o
11 1 0 351.27 306.46 27.58 o
12 1 0 11.27 6.69 18.01 o
0 2 0 47664.45 50407.61 199.13 o
1 2 0 1108.12 1223.11 15.54 o
2 2 0 16380.88 15336.80 66.01 o
3 2 0 921.98 898.09 18.49 o
4 2 0 5649.04 5242.69 49.19 o
5 2 0 1645.82 1562.38 30.70 o
6 2 0 6539.43 6534.89 68.38 o
7 2 0 404.19 355.30 19.97 o
8 2 0 5238.11 5080.88 72.91 o
9 2 0 99.69 53.87 16.56 o
10 2 0 57.13 73.77 16.80 o
11 2 0 75.97 90.26 18.81 o
12 2 0 16.23 -17.65 17.65 o
1 3 0 151.10 181.64 8.34 o
2 3 0 140.76 65.21 7.12 o
3 3 0 359.80 420.84 13.95 o
4 3 0 117.85 82.73 9.07 o
5 3 0 882.44 1028.43 25.72 o
6 3 0 695.24 621.68 23.09 o
7 3 0 2293.85 2165.16 44.25 o
8 3 0 5.43 24.89 12.60 o
9 3 0 1969.26 1888.66 48.91 o
10 3 0 163.85 146.51 19.05 o
11 3 0 1135.42 961.85 42.64 o
0 4 0 11890.22 12737.22 64.22 o
1 4 0 12735.84 12661.63 65.27 o
2 4 0 12554.31 11710.48 67.16 o
3 4 0 3165.32 2896.46 36.33 o
4 4 0 2805.20 2577.79 37.68 o
5 4 0 1261.14 1169.92 28.11 o
6 4 0 7855.25 7380.23 76.32 o
7 4 0 2528.86 2354.02 47.25 o
8 4 0 2829.84 2612.17 54.09 o
9 4 0 308.70 324.36 23.80 o
10 4 0 113.54 96.17 18.81 o
11 4 0 27.69 7.49 18.02 o
1 5 0 7240.81 7098.18 53.70 o
2 5 0 205.97 106.98 9.50 o
3 5 0 781.52 969.02 23.10 o
4 5 0 201.21 128.09 11.38 o
5 5 0 716.37 624.34 22.18 o
6 5 0 2.12 7.18 10.10 o
7 5 0 2689.26 2350.89 48.59 o
8 5 0 11.13 18.87 13.57 o
9 5 0 982.83 855.04 35.21 o
10 5 0 12.13 -12.72 14.24 o
11 5 0 2.64 30.73 17.47 o
0 6 0 31136.09 30966.40 128.52 o
1 6 0 4573.91 4345.13 46.17 o
2 6 0 26762.72 25625.90 120.30 o
3 6 0 3391.87 2998.62 42.23 o
4 6 0 2410.91 2264.99 39.33 o
5 6 0 69.26 93.31 11.63 o
6 6 0 6899.95 6579.32 77.26 o
7 6 0 1632.15 1528.81 40.91 o
8 6 0 7693.56 7428.02 94.02 o
9 6 0 178.18 147.49 20.82 o
10 6 0 68.60 60.07 18.62 o
11 6 0 0.67 -1.52 16.43 o
1 7 0 568.01 556.79 19.37 o
2 7 0 1783.39 1780.60 33.26 o
3 7 0 2115.06 1821.54 35.65 o
4 7 0 814.62 752.10 24.43 o
5 7 0 166.95 211.84 16.13 o
6 7 0 3374.61 3110.97 55.41 o
7 7 0 543.45 460.79 24.97 o
8 7 0 249.63 192.24 20.33 o
9 7 0 1606.89 1366.77 46.20 o
10 7 0 18.01 23.31 16.62 o
0 8 0 16993.67 16769.58 106.51 o
1 8 0 372.67 340.76 16.93 o
2 8 0 365.87 359.20 17.78 o
3 8 0 1185.14 1033.54 29.08 o
4 8 0 340.15 318.68 18.75 o
5 8 0 23.06 43.82 12.66 o
6 8 0 2950.73 2663.14 53.61 o
7 8 0 302.08 312.06 22.89 o
8 8 0 323.28 341.47 24.47 o
9 8 0 0.30 -16.13 16.13 o
10 8 0 212.99 163.01 24.10 o
1 9 0 50.42 41.02 11.14 o
2 9 0 503.45 460.28 20.71 o
3 9 0 1717.74 1471.00 36.59 o
4 9 0 2441.52 2417.29 48.16 o
5 9 0 113.45 85.58 15.22 o
6 9 0 36.02 77.78 14.55 o
7 9 0 366.40 360.66 24.17 o
8 9 0 89.51 74.07 17.53 o
9 9 0 1685.86 1557.33 52.54 o
10 9 0 496.59 458.03 33.79 o
0 10 0 1698.88 1854.66 41.10 o
1 10 0 6872.87 6878.40 77.99 o
2 10 0 1367.20 1440.14 37.18 o
3 10 0 824.15 789.55 28.45 o
4 10 0 439.39 397.42 23.20 o
5 10 0 4060.94 3986.78 67.29 o
6 10 0 501.09 461.97 27.89 o
7 10 0 855.78 877.20 37.15 o
8 10 0 905.51 874.09 38.92 o
9 10 0 176.94 178.22 24.83 o
1 11 0 3313.27 3136.29 56.81 o
2 11 0 148.76 191.01 17.10 o
3 11 0 30.51 27.45 13.51 o
4 11 0 22.70 -10.59 11.93 o
5 11 0 229.87 284.83 23.74 o
6 11 0 361.47 388.84 25.69 o
7 11 0 409.67 399.75 29.22 o
8 11 0 87.04 105.72 20.39 o
0 12 0 4405.61 4303.06 70.00 o
1 12 0 1230.60 1213.32 39.55 o
2 12 0 747.25 734.35 31.06 o
3 12 0 281.55 214.53 22.34 o
4 12 0 212.95 198.26 21.12 o
5 12 0 267.65 243.68 23.19 o
6 12 0 1499.54 1364.34 46.68 o
7 12 0 230.62 218.47 25.51 o
8 12 0 531.90 447.82 32.45 o
1 13 0 721.10 708.72 32.40 o
2 13 0 1.49 -2.01 13.27 o
3 13 0 16.82 -4.44 14.73 o
4 13 0 177.73 127.28 19.11 o
5 13 0 125.96 102.50 19.05 o
6 13 0 266.32 197.66 24.47 o
7 13 0 23.38 35.91 18.44 o
0 14 0 21.79 -11.87 15.15 o
1 14 0 4.67 54.11 15.76 o
2 14 0 463.30 439.90 29.10 o
3 14 0 305.81 298.90 26.24 o
4 14 0 5.49 4.20 14.48 o
5 14 0 13.84 -16.01 16.01 o
6 14 0 15.78 -16.07 16.07 o
1 15 0 72.00 48.51 18.75 o
2 15 0 423.57 390.92 29.95 o
3 15 0 57.85 40.96 18.69 o
4 15 0 218.76 211.53 24.65 o
0 16 0 1325.43 1459.35 52.15 o
1 16 0 572.09 645.84 37.81 o
2 16 0 38.62 42.12 20.94 o
-11 0 1 733.34 710.08 37.51 o
-9 0 1 16.91 35.06 14.06 o
-7 0 1 17438.47 17800.55 125.08 o
-5 0 1 10969.71 11234.15 78.99 o
-3 0 1 413.62 423.99 12.61 o
1 0 1 9504.65 7038.62 37.58 o
3 0 1 23066.20 19978.33 92.19 o
5 0 1 22318.60 20752.32 117.31 o
7 0 1 4231.45 3527.92 58.25 o
9 0 1 7124.32 6226.75 91.21 o
11 0 1 741.37 609.47 35.87 o
-11 1 1 330.20 282.84 27.09 o
-10 1 1 292.01 250.93 23.38 o
-9 1 1 89.02 122.04 16.74 o
-8 1 1 3501.58 3223.12 58.97 o
-7 1 1 70.05 70.42 12.48 o
-6 1 1 857.51 750.34 24.68 o
-5 1 1 47.58 56.24 9.43 o
-4 1 1 2995.38 3510.60 39.88 o
-3 1 1 556.46 542.71 14.39 o
-2 1 1 2123.39 2224.07 23.94 o
-1 1 1 23.49 30.43 4.20 o
0 1 1 154.11 146.49 5.12 o
1 1 1 349.23 327.40 8.42 o
2 1 1 749.97 724.40 14.65 o
3 1 1 977.32 891.41 19.10 o
4 1 1 5468.42 4657.11 47.70 o
5 1 1 17.65 -0.97 7.79 o
6 1 1 9.40 10.71 8.89 o
7 1 1 19.24 44.86 11.87 o
8 1 1 198.84 168.19 17.04 o
9 1 1 64.94 39.93 15.34 o
10 1 1 2295.91 1943.64 54.46 o
11 1 1 15.91 19.90 17.71 o
-11 2 1 408.51 327.54 28.49 o
-10 2 1 71.02 86.98 18.26 o
-9 2 1 101.40 115.46 17.77 o
-8 2 1 770.98 632.95 28.45 o
-7 2 1 2788.55 2506.89 49.72 o
-6 2 1 61.92 70.00 12.54 o
-5 2 1 12632.46 10270.67 86.17 o
-4 2 1 451.78 544.00 22.66 o
-3 2 1 1736.64 1988.41 27.64 o
-2 2 1 9610.50 11329.47 55.53 o
-1 2 1 25195.80 28209.64 94.25 o
0 2 1 19.38 -0.55 4.32 o
1 2 1 32808.27 31411.00 107.68 o
2 2 1 28501.94 27365.08 99.54 o
3 2 1 7748.70 7024.15 52.47 o
4 2 1 928.45 794.28 20.61 o
5 2 1 7765.26 7296.91 67.30 o
6 2 1 280.32 308.68 17.23 o
7 2 1 5855.27 5431.71 70.37 o
8 2 1 1144.42 1014.54 34.00 o
9 2 1 1713.46 1555.68 45.72 o
10 2 1 16.20 -12.17 16.43 o
11 2 1 218.48 223.15 24.41 o
-11 3 1 2.21 -16.92 18.01 o
-10 3 1 1282.17 1037.98 44.30 o
-9 3 1 846.04 739.29 35.88 o
-8 3 1 7116.87 5734.61 87.84 o
-7 3 1 350.02 279.65 23.32 o
-6 3 1 7825.86 9332.69 108.30 o
-5 3 1 128.97 212.57 16.50 o
-4 3 1 398.76 375.86 15.84 o
-3 3 1 3947.03 4866.43 43.92 o
-2 3 1 15827.32 17379.51 76.35 o
-1 3 1 13787.58 15144.62 65.07 o
0 3 1 28516.84 30089.89 101.46 o
1 3 1 11830.64 11198.23 56.78 o
2 3 1 8167.08 7354.35 50.21 o
3 3 1 9.11 12.66 6.76 o
4 3 1 1912.59 1560.93 28.95 o
5 3 1 2613.98 2566.69 40.88 o
6 3 1 460.79 384.64 19.37 o
7 3 1 1705.54 1716.18 40.13 o
8 3 1 654.08 619.20 28.14 o
9 3 1 682.73 623.69 30.02 o
10 3 1 1797.41 1495.32 48.83 o
11 3 1 7.14 -7.61 16.43 o
-11 4 1 0.68 17.04 18.87 o
-10 4 1 37.61 4.81 19.05 o
-9 4 1 143.17 214.50 25.93 o
-8 4 1 413.30 510.91 36.35 o
-7 4 1 8076.04 10614.72 122.10 o
-6 4 1 242.12 234.82 18.63 o
-5 4 1 315.24 337.82 17.48 o
-4 4 1 1298.07 1630.84 30.32 o
-3 4 1 16909.62 19449.35 95.94 o
-2 4 1 1256.97 1300.69 22.47 o
-1 4 1 30952.73 33194.48 118.09 o
0 4 1 11913.72 12153.29 63.60 o
1 4 1 5123.37 4591.43 39.79 o
2 4 1 4161.93 3692.25 38.35 o
3 4 1 26486.61 24298.70 111.66 o
4 4 1 3830.36 3438.13 44.48 o
5 4 1 898.22 745.01 23.40 o
6 4 1 4643.43 4576.72 61.35 o
7 4 1 4438.03 4237.59 64.11 o
8 4 1 453.16 400.83 23.69 o
9 4 1 2999.16 2959.08 62.81 o
10 4 1 402.31 419.11 29.47 o
11 4 1 17.38 13.94 18.38 o
-11 5 1 122.34 36.95 27.76 o
-10 5 1 158.07 194.42 30.19 o
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-8 5 1 2374.85 2600.77 66.08 o
-7 5 1 632.05 704.00 31.06 o
-6 5 1 259.32 158.90 16.32 o
-5 5 1 386.85 391.67 18.33 o
-4 5 1 327.39 545.30 19.30 o
-3 5 1 1370.44 1797.04 30.94 o
-2 5 1 1512.60 1353.48 25.40 o
-1 5 1 2744.62 2846.93 34.42 o
0 5 1 1014.58 1107.46 21.60 o
1 5 1 815.65 664.77 17.56 o
2 5 1 8886.51 8267.90 62.32 o
3 5 1 1028.19 790.88 21.71 o
4 5 1 29.24 63.18 9.80 o
5 5 1 52.02 52.83 10.10 o
6 5 1 1715.99 1630.47 38.00 o
7 5 1 591.22 543.78 25.64 o
8 5 1 300.34 295.02 21.61 o
9 5 1 3.21 4.08 13.75 o
10 5 1 275.35 236.99 23.92 o
11 5 1 0.07 -16.19 16.19 o
-11 6 1 264.56 231.01 37.38 o
-10 6 1 191.34 119.85 27.76 o
-9 6 1 617.54 598.30 36.23 o
-8 6 1 683.13 848.49 36.42 o
-7 6 1 4293.46 4771.34 73.56 o
-6 6 1 20.20 31.53 12.54 o
-5 6 1 13602.62 14204.05 106.22 o
-4 6 1 3.12 -8.58 8.58 o
-3 6 1 6516.78 6830.46 63.92 o
-2 6 1 3850.12 4026.20 46.39 o
-1 6 1 13717.35 14617.65 86.49 o
0 6 1 510.49 562.73 17.85 o
1 6 1 45659.67 45873.89 167.40 o
2 6 1 2887.37 2396.09 36.52 o
3 6 1 5439.12 4817.01 54.15 o
4 6 1 819.56 663.87 22.42 o
5 6 1 7719.93 7408.70 77.70 o
6 6 1 320.94 289.87 18.93 o
7 6 1 6775.53 6414.77 83.62 o
8 6 1 513.69 433.49 26.55 o
9 6 1 1143.60 1056.85 40.03 o
10 6 1 110.95 110.29 19.78 o
-11 7 1 98.31 47.23 26.42 o
-10 7 1 209.73 150.11 25.32 o
-9 7 1 746.69 756.89 38.12 o
-8 7 1 1763.74 1752.63 50.30 o
-7 7 1 2069.85 2125.27 50.62 o
-6 7 1 84.80 118.02 16.07 o
-5 7 1 73.52 26.84 11.08 o
-4 7 1 115.26 153.82 13.27 o
-3 7 1 1478.59 1360.00 30.74 o
-2 7 1 13.28 38.83 8.95 o
-1 7 1 767.65 816.09 22.61 o
0 7 1 1011.70 1142.78 26.28 o
1 7 1 0.62 -7.36 7.36 o
2 7 1 0.18 3.65 8.40 o
3 7 1 4.84 9.37 8.40 o
4 7 1 1594.54 1419.07 33.67 o
5 7 1 1175.38 1091.40 31.75 o
6 7 1 96.46 89.17 15.40 o
7 7 1 13.65 30.00 12.66 o
8 7 1 125.01 107.49 17.53 o
9 7 1 87.24 90.02 18.08 o
10 7 1 675.58 582.21 35.93 o
-10 8 1 7.52 1.70 21.18 o
-9 8 1 3.97 1.89 17.22 o
-8 8 1 86.58 78.58 19.17 o
-7 8 1 2175.53 2396.89 54.35 o
-6 8 1 4.72 35.42 12.60 o
-5 8 1 4380.97 4474.04 65.27 o
-4 8 1 387.77 419.23 20.70 o
-3 8 1 885.20 984.44 28.09 o
-2 8 1 667.84 780.79 24.55 o
-1 8 1 2232.76 2322.70 39.93 o
0 8 1 342.33 368.70 17.41 o
1 8 1 10590.63 10156.66 83.37 o
2 8 1 10.73 2.01 9.25 o
3 8 1 1516.72 1327.36 32.69 o
4 8 1 319.88 265.09 17.60 o
5 8 1 456.64 433.92 22.35 o
6 8 1 503.20 470.89 24.84 o
7 8 1 907.10 837.83 33.93 o
8 8 1 6.17 -6.57 13.51 o
9 8 1 717.91 766.59 36.42 o
10 8 1 87.15 63.97 21.49 o
-10 9 1 661.97 450.42 35.80 o
-9 9 1 106.90 144.13 23.31 o
-8 9 1 1923.98 1896.97 54.50 o
-7 9 1 208.59 188.40 21.12 o
-6 9 1 149.92 158.32 18.99 o
-5 9 1 132.06 67.87 16.25 o
-4 9 1 74.18 81.99 13.33 o
-3 9 1 4.80 25.38 9.62 o
-2 9 1 986.79 942.53 28.70 o
-1 9 1 280.77 290.17 17.05 o
0 9 1 478.33 387.20 19.61 o
1 9 1 55.14 88.44 12.60 o
2 9 1 1.99 6.76 9.43 o
3 9 1 203.84 163.33 16.07 o
4 9 1 1729.99 1613.33 39.76 o
5 9 1 3.06 12.23 11.50 o
6 9 1 17.09 23.25 12.66 o
7 9 1 262.44 235.83 22.22 o
8 9 1 91.69 57.82 16.07 o
9 9 1 83.62 76.51 19.78 o
-9 10 1 68.44 23.80 20.02 o
-8 10 1 198.24 240.14 25.81 o
-7 10 1 506.38 481.39 29.17 o
-6 10 1 688.43 818.21 34.10 o
-5 10 1 4686.24 4805.95 73.87 o
-4 10 1 1513.25 1634.17 42.92 o
-3 10 1 83.84 119.30 15.46 o
-2 10 1 2218.54 2192.92 45.52 o
-1 10 1 2142.53 1878.06 41.74 o
0 10 1 4529.24 4349.56 61.74 o
1 10 1 5703.94 5316.98 69.61 o
2 10 1 588.87 481.49 23.51 o
3 10 1 25.40 23.01 12.42 o
4 10 1 2677.20 2436.76 51.09 o
5 10 1 804.99 783.00 32.53 o
6 10 1 2123.83 1943.76 50.98 o
7 10 1 617.58 606.14 32.46 o
8 10 1 127.77 149.98 21.61 o
9 10 1 180.09 135.49 23.19 o
-9 11 1 325.72 251.91 29.89 o
-8 11 1 923.22 878.04 41.78 o
-7 11 1 61.82 108.64 20.39 o
-6 11 1 0.25 -14.30 14.30 o
-5 11 1 269.21 318.14 22.95 o
-4 11 1 587.87 530.65 27.83 o
-3 11 1 912.00 869.01 32.59 o
-2 11 1 1662.12 1807.34 44.26 o
-1 11 1 1992.76 1983.97 45.38 o
0 11 1 281.28 303.18 20.76 o
1 11 1 79.31 56.00 13.69 o
2 11 1 141.57 164.23 17.83 o
3 11 1 30.32 -9.07 13.33 o
4 11 1 46.75 33.60 15.76 o
5 11 1 981.75 920.71 36.00 o
6 11 1 150.26 214.38 20.63 o
7 11 1 82.86 103.84 18.87 o
8 11 1 16.15 17.95 17.71 o
-8 12 1 76.82 35.48 21.91 o
-7 12 1 2054.39 2126.74 61.33 o
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-4 12 1 733.58 733.27 33.98 o
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0 12 1 1942.80 1910.75 47.26 o
1 12 1 1080.95 1223.06 38.75 o
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3 12 1 6523.13 6369.64 88.93 o
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5 12 1 331.82 348.47 24.78 o
6 12 1 386.95 377.40 27.94 o
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-7 13 1 1148.18 1233.14 50.07 o
-6 13 1 210.33 215.97 25.20 o
-5 13 1 88.35 116.19 19.90 o
-4 13 1 515.32 522.36 29.90 o
-3 13 1 5.35 20.21 15.40 o
-2 13 1 353.13 406.26 26.91 o
-1 13 1 1664.36 1716.68 48.40 o
0 13 1 28.97 -14.97 15.22 o
1 13 1 115.35 133.24 18.38 o
2 13 1 456.52 443.80 27.58 o
3 13 1 6.80 22.21 15.09 o
4 13 1 23.92 40.41 15.88 o
5 13 1 0.13 6.15 13.21 o
6 13 1 36.06 32.38 18.50 o
7 13 1 379.96 436.20 32.51 o
-6 14 1 53.43 83.81 20.51 o
-5 14 1 647.05 742.10 38.00 o
-4 14 1 200.38 201.73 24.41 o
-3 14 1 16.76 10.71 15.15 o
-2 14 1 920.03 953.85 39.10 o
-1 14 1 6.85 -5.05 14.06 o
0 14 1 3.19 -12.72 13.75 o
1 14 1 1237.95 1248.72 44.11 o
2 14 1 771.83 791.73 36.85 o
3 14 1 7.43 -14.67 14.67 o
4 14 1 114.24 74.62 19.84 o
5 14 1 4.04 -10.53 15.70 o
6 14 1 0.36 -12.72 16.25 o
-4 15 1 1.38 33.84 15.95 o
-3 15 1 89.21 58.67 19.48 o
-2 15 1 95.58 15.70 18.32 o
-1 15 1 7.48 15.88 15.52 o
0 15 1 58.62 83.75 17.59 o
1 15 1 48.41 -12.60 16.62 o
2 15 1 8.06 27.27 16.92 o
3 15 1 0.02 -15.15 15.15 o
4 15 1 333.50 342.19 28.06 o
-2 16 1 823.46 885.80 43.18 o
-1 16 1 92.90 84.72 21.18 o
0 16 1 590.32 697.00 38.97 o
1 16 1 171.58 166.54 25.20 o
2 16 1 403.24 329.00 30.14 o
-10 0 2 570.80 585.06 30.14 o
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-4 0 2 24630.37 29324.79 118.92 o
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