#------------------------------------------------------------------------------
#$Date: 2017-07-25 11:54:36 +0300 (Tue, 25 Jul 2017) $
#$Revision: 199062 $
#$URL: file:///home/coder/svn-repositories/cod/hkl/2/10/81/2108118.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_2108118
_cell_angle_alpha                90.000
_cell_angle_beta                 90.000
_cell_angle_gamma                90.000
_cell_length_a                   8.3714
_cell_length_b                   9.7607
_cell_length_c                   10.9874
_exptl_crystal_F_000             440.00
_reflns_d_resolution_high        0.8378
_cod_data_source_file            eb5057Comp_1bsup3.hkl
_cod_data_source_block           Comp_1b
_shelx_title                     ' exp_1462 in P2(1)2(1)2(1)'
_shelx_refln_list_code           4
_shelx_f_calc_maximum            107.96
_shelx_f_squared_multiplier      1.000
loop_
_space_group_symop_operation_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 1927.99 1986.88 40.81 o
4 0 0 2145.30 2168.74 60.07 o
6 0 0 282.48 241.87 24.71 o
8 0 0 1077.77 1062.55 61.47 o
1 1 0 2020.43 2279.51 38.11 o
2 1 0 354.43 304.26 11.82 o
3 1 0 82.97 44.57 5.76 o
4 1 0 4.79 3.65 3.37 o
5 1 0 577.60 596.63 24.37 o
6 1 0 157.08 138.37 13.64 o
7 1 0 0.44 4.78 11.16 o
8 1 0 407.73 390.02 27.99 o
9 1 0 756.25 747.13 39.53 o
0 2 0 10900.47 11599.11 120.67 o
1 2 0 1961.33 1975.38 28.64 o
2 2 0 2294.86 2335.79 21.95 o
3 2 0 1262.57 1258.35 25.89 o
4 2 0 175.39 156.21 10.91 o
5 2 0 387.91 356.95 29.04 o
6 2 0 735.83 686.16 30.13 o
7 2 0 1283.28 1217.29 41.79 o
8 2 0 298.92 264.39 21.89 o
9 2 0 431.90 393.94 43.67 o
1 3 0 868.91 870.36 21.26 o
2 3 0 88.26 53.11 9.20 o
3 3 0 1108.86 1055.98 58.86 o
4 3 0 72.91 69.26 7.01 o
5 3 0 199.10 211.87 26.78 o
6 3 0 155.71 156.01 15.05 o
7 3 0 10.09 10.68 6.46 o
8 3 0 365.03 340.49 40.39 o
9 3 0 335.28 270.32 39.35 o
0 4 0 9848.20 10746.17 203.80 o
1 4 0 602.28 630.66 14.42 o
2 4 0 4.05 0.53 4.26 o
3 4 0 148.19 123.91 6.16 o
4 4 0 3983.31 4056.80 51.91 o
5 4 0 1674.89 1646.23 36.84 o
6 4 0 512.66 532.46 81.84 o
7 4 0 85.52 97.75 21.50 o
8 4 0 113.54 115.89 26.07 o
9 4 0 16.49 -4.81 14.45 o
1 5 0 4.57 5.67 1.45 o
2 5 0 304.29 235.13 21.04 o
3 5 0 1383.80 1474.46 58.45 o
4 5 0 2452.93 2497.47 44.71 o
5 5 0 19.37 4.43 7.63 o
6 5 0 185.54 122.61 23.47 o
7 5 0 200.93 184.38 30.80 o
8 5 0 11.46 14.36 12.81 o
9 5 0 116.78 116.59 28.53 o
0 6 0 0.11 2.12 3.28 o
1 6 0 460.85 469.21 10.88 o
2 6 0 447.87 461.91 31.40 o
3 6 0 381.62 344.43 31.01 o
4 6 0 292.58 206.31 27.74 o
5 6 0 2218.82 2428.75 95.13 o
6 6 0 219.24 276.35 36.82 o
7 6 0 200.57 168.11 30.49 o
8 6 0 250.27 204.82 36.27 o
1 7 0 485.81 482.21 13.43 o
2 7 0 296.39 287.77 26.54 o
3 7 0 107.19 89.57 17.18 o
4 7 0 3076.92 3614.72 112.78 o
5 7 0 510.31 531.60 46.48 o
6 7 0 48.33 57.43 20.50 o
7 7 0 24.40 35.18 16.82 o
0 8 0 2045.40 2133.19 46.20 o
1 8 0 697.12 719.93 24.72 o
2 8 0 0.70 1.59 5.66 o
3 8 0 60.89 39.06 15.48 o
4 8 0 511.81 406.91 38.18 o
5 8 0 1.75 8.03 11.00 o
6 8 0 326.16 294.10 38.82 o
7 8 0 161.89 115.04 29.08 o
1 9 0 96.61 81.03 9.62 o
2 9 0 719.92 716.59 87.44 o
3 9 0 35.37 41.99 15.00 o
4 9 0 170.76 132.88 25.42 o
5 9 0 121.32 123.22 26.76 o
6 9 0 85.07 27.61 20.34 o
0 10 0 0.11 3.07 9.31 o
1 10 0 1017.82 1342.07 69.50 o
2 10 0 405.27 469.71 42.02 o
3 10 0 38.19 22.30 7.41 o
4 10 0 1.46 -15.41 12.44 o
5 10 0 19.93 44.31 19.90 o
1 11 0 422.67 526.02 46.09 o
2 11 0 136.29 195.03 28.77 o
3 11 0 106.61 169.37 28.45 o
1 0 1 2320.01 2272.11 179.84 o
2 0 1 10164.13 10605.63 120.17 o
3 0 1 186.22 150.09 14.04 o
4 0 1 738.87 736.89 24.28 o
5 0 1 552.83 538.19 23.50 o
6 0 1 3.08 1.12 5.36 o
7 0 1 1271.02 1276.67 44.00 o
8 0 1 2304.80 2285.99 64.24 o
9 0 1 775.24 779.13 40.22 o
-9 1 1 107.42 101.50 15.88 o
-8 1 1 574.07 575.14 32.24 o
-7 1 1 298.94 319.47 22.09 o
-6 1 1 271.32 249.52 17.78 o
-5 1 1 231.49 245.21 15.83 o
-4 1 1 345.34 338.62 16.32 o
-3 1 1 1005.74 984.41 23.77 o
-2 1 1 1934.46 1878.15 29.18 o
-1 1 1 1902.81 2197.41 26.01 o
0 1 1 0.22 7.14 1.51 o
1 1 1 1909.21 2021.67 107.96 o
2 1 1 1862.41 1897.26 39.27 o
3 1 1 990.20 1053.07 33.92 o
4 1 1 346.10 317.77 15.88 o
5 1 1 233.73 227.91 15.68 o
6 1 1 287.81 269.92 18.95 o
7 1 1 291.09 295.87 21.67 o
8 1 1 570.70 576.38 31.82 o
9 1 1 108.22 100.06 16.79 o
-9 2 1 53.51 63.35 18.17 o
-8 2 1 633.08 582.07 31.58 o
-7 2 1 105.44 87.65 15.83 o
-6 2 1 537.31 490.34 23.90 o
-5 2 1 119.26 113.10 10.97 o
-4 2 1 839.27 796.16 24.55 o
-3 2 1 55.25 50.10 5.56 o
-2 2 1 11654.45 12397.69 94.15 o
-1 2 1 3616.24 3596.37 31.49 o
0 2 1 47.47 63.74 2.97 o
1 2 1 3624.39 3624.85 36.12 o
2 2 1 11580.12 12636.71 125.33 o
3 2 1 55.96 53.31 8.15 o
4 2 1 806.68 761.53 24.17 o
5 2 1 119.50 122.25 11.25 o
6 2 1 537.31 527.72 25.58 o
7 2 1 110.29 102.62 12.81 o
8 2 1 626.70 536.78 30.94 o
9 2 1 53.45 41.70 12.30 o
-9 3 1 200.29 202.49 36.31 o
-8 3 1 200.50 202.63 31.85 o
-7 3 1 242.28 232.52 17.81 o
-6 3 1 522.17 517.51 23.90 o
-5 3 1 231.05 206.16 21.64 o
-4 3 1 1497.45 1447.27 30.91 o
-3 3 1 1175.96 1254.78 23.13 o
-2 3 1 1005.58 1091.33 24.05 o
-1 3 1 1488.77 1515.74 24.54 o
0 3 1 866.91 811.27 14.11 o
2 3 1 1001.24 1032.95 24.38 o
3 3 1 1203.24 1331.84 33.52 o
4 3 1 1484.88 1470.55 33.20 o
5 3 1 222.26 188.65 13.78 o
6 3 1 505.91 519.86 25.48 o
7 3 1 238.11 248.08 19.57 o
8 3 1 206.86 213.23 32.96 o
9 3 1 201.25 218.46 35.03 o
-9 4 1 576.78 611.98 59.60 o
-8 4 1 144.16 129.77 26.10 o
-7 4 1 469.23 393.69 41.79 o
-6 4 1 205.43 132.15 22.56 o
-5 4 1 1686.00 1644.17 35.79 o
-4 4 1 2560.61 2558.88 37.34 o
-3 4 1 1054.00 970.43 27.22 o
-2 4 1 762.35 739.92 17.14 o
-1 4 1 483.78 484.35 14.73 o
0 4 1 2.53 6.22 2.14 o
3 4 1 1055.68 1107.50 27.49 o
4 4 1 2541.54 2597.98 77.92 o
5 4 1 1675.40 1700.07 39.26 o
6 4 1 216.23 217.72 32.88 o
7 4 1 458.96 470.34 45.31 o
8 4 1 150.61 128.32 27.96 o
9 4 1 553.14 615.02 59.91 o
-8 5 1 88.91 65.17 20.82 o
-7 5 1 355.36 285.30 36.65 o
-6 5 1 698.58 637.36 50.65 o
-5 5 1 1185.13 1306.76 65.32 o
-4 5 1 1104.58 1054.31 53.74 o
-3 5 1 1219.86 1125.05 70.67 o
-2 5 1 315.66 284.52 10.73 o
-1 5 1 408.59 370.05 11.95 o
0 5 1 18.42 18.03 3.47 o
1 5 1 412.81 374.73 34.69 o
3 5 1 1192.04 1205.44 52.43 o
4 5 1 1123.37 1164.07 41.78 o
5 5 1 1209.63 1285.80 65.87 o
6 5 1 680.19 688.70 52.94 o
7 5 1 361.51 415.71 44.97 o
8 5 1 88.99 63.60 23.31 o
-8 6 1 18.48 -13.21 12.86 o
-7 6 1 194.28 145.50 28.89 o
-6 6 1 151.40 167.39 29.86 o
-5 6 1 114.69 78.28 19.59 o
-4 6 1 294.92 248.10 27.97 o
-3 6 1 735.67 686.66 41.47 o
-2 6 1 2792.96 2620.40 133.76 o
-1 6 1 598.19 564.09 18.72 o
0 6 1 38.71 30.15 4.40 o
1 6 1 583.62 565.16 14.22 o
2 6 1 2803.93 2827.39 78.77 o
3 6 1 748.76 626.18 40.07 o
4 6 1 297.84 283.57 30.23 o
5 6 1 118.46 85.57 18.16 o
6 6 1 154.76 126.09 26.06 o
7 6 1 190.66 148.14 29.66 o
8 6 1 22.90 27.89 19.75 o
-7 7 1 275.57 249.00 36.95 o
-6 7 1 1185.90 1306.13 76.49 o
-5 7 1 235.43 188.76 28.76 o
-4 7 1 492.56 442.85 39.26 o
-3 7 1 631.35 614.26 41.43 o
-2 7 1 445.56 357.79 32.60 o
-1 7 1 198.85 187.33 11.71 o
0 7 1 1.16 3.62 2.11 o
1 7 1 186.68 181.62 7.98 o
2 7 1 442.55 400.83 30.96 o
3 7 1 642.01 616.97 42.71 o
4 7 1 487.34 493.40 41.78 o
5 7 1 237.36 243.96 32.53 o
6 7 1 1215.85 1269.87 77.94 o
7 7 1 284.48 225.89 35.68 o
-7 8 1 525.95 456.27 53.82 o
-6 8 1 43.94 21.74 13.76 o
-5 8 1 227.75 213.03 32.39 o
-4 8 1 57.83 26.43 10.50 o
-3 8 1 582.52 573.01 42.38 o
-2 8 1 109.29 88.56 25.67 o
-1 8 1 38.42 32.65 6.21 o
0 8 1 454.24 436.72 22.19 o
1 8 1 38.07 34.18 9.10 o
2 8 1 118.18 123.78 27.21 o
3 8 1 607.09 673.38 48.02 o
4 8 1 58.67 40.85 15.72 o
5 8 1 221.05 228.05 31.82 o
6 8 1 37.98 25.30 18.39 o
7 8 1 520.19 522.16 54.60 o
-6 9 1 289.24 261.44 39.74 o
-5 9 1 27.72 -13.66 12.83 o
-4 9 1 6.47 -15.27 10.18 o
-3 9 1 34.47 29.84 17.72 o
-2 9 1 287.04 276.53 31.41 o
-1 9 1 394.73 466.10 34.96 o
0 9 1 958.62 1061.02 40.89 o
1 9 1 401.36 413.81 66.74 o
2 9 1 279.45 256.84 20.47 o
3 9 1 32.80 19.67 11.84 o
4 9 1 5.78 -3.38 8.07 o
5 9 1 27.60 17.59 13.04 o
6 9 1 291.19 315.79 42.79 o
-5 10 1 202.56 191.77 33.08 o
-4 10 1 58.06 37.92 13.90 o
-3 10 1 128.43 189.98 28.21 o
-2 10 1 333.72 391.69 37.26 o
-1 10 1 155.35 220.64 20.75 o
0 10 1 852.84 1100.79 43.98 o
1 10 1 146.46 204.97 29.30 o
2 10 1 326.35 377.02 39.39 o
3 10 1 124.60 131.11 30.83 o
4 10 1 59.35 41.25 13.85 o
5 10 1 199.44 177.90 30.38 o
-3 11 1 142.12 158.59 25.16 o
-2 11 1 211.14 207.63 28.27 o
-1 11 1 35.89 60.08 17.60 o
0 11 1 751.03 884.78 43.27 o
1 11 1 33.27 40.32 16.09 o
2 11 1 217.95 187.90 28.48 o
3 11 1 145.14 169.50 29.04 o
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1 0 2 2353.84 2652.46 27.79 o
2 0 2 1751.02 1939.43 46.69 o
3 0 2 192.94 220.79 17.83 o
4 0 2 1901.89 1866.62 58.91 o
5 0 2 293.81 272.56 17.09 o
6 0 2 52.90 38.74 7.48 o
7 0 2 1304.14 1352.55 46.32 o
8 0 2 326.67 335.30 31.26 o
9 0 2 1010.06 1045.53 47.07 o
-9 1 2 192.79 208.35 21.57 o
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-7 1 2 254.42 237.07 19.68 o
-6 1 2 1071.65 1086.38 37.47 o
-5 1 2 370.06 344.84 19.06 o
-4 1 2 63.42 49.64 11.80 o
-3 1 2 616.59 594.81 30.62 o
-2 1 2 1979.13 2153.95 51.68 o
-1 1 2 472.67 411.95 10.08 o
0 1 2 2458.17 2593.95 22.34 o
1 1 2 471.56 398.12 9.78 o
2 1 2 1982.52 2178.67 47.69 o
3 1 2 556.92 612.72 28.09 o
4 1 2 56.64 64.44 11.93 o
5 1 2 385.05 338.97 26.55 o
6 1 2 1116.27 1054.69 37.04 o
7 1 2 257.29 235.49 20.07 o
8 1 2 50.58 59.88 12.51 o
9 1 2 207.68 172.90 25.92 o
-9 2 2 455.39 421.49 46.62 o
-8 2 2 719.74 703.50 46.17 o
-7 2 2 838.49 875.04 36.21 o
-6 2 2 1412.82 1412.66 41.99 o
-5 2 2 847.31 765.98 38.15 o
-4 2 2 141.98 153.05 18.99 o
-3 2 2 1612.08 1783.21 56.07 o
-2 2 2 1227.17 1271.40 24.11 o
-1 2 2 502.99 469.26 9.69 o
0 2 2 3674.36 3960.68 27.85 o
1 2 2 507.00 423.69 11.53 o
2 2 2 1217.54 1144.18 32.93 o
3 2 2 1602.57 1655.82 44.70 o
4 2 2 151.26 147.06 15.58 o
5 2 2 863.99 870.12 40.36 o
6 2 2 1422.31 1387.15 125.87 o
7 2 2 844.33 867.82 91.30 o
8 2 2 729.73 771.62 38.49 o
9 2 2 469.10 497.90 32.30 o
-9 3 2 175.56 136.91 31.08 o
-8 3 2 64.17 28.45 14.58 o
-7 3 2 711.76 767.99 32.47 o
-6 3 2 1350.84 1235.30 43.24 o
-5 3 2 304.00 291.05 16.71 o
-4 3 2 195.07 184.30 11.53 o
-3 3 2 265.58 259.54 23.15 o
-2 3 2 2755.46 2877.01 34.86 o
-1 3 2 3678.76 3855.08 35.67 o
0 3 2 209.92 173.00 7.90 o
1 3 2 3635.49 3872.68 39.57 o
2 3 2 2708.36 2800.36 51.85 o
3 3 2 266.11 253.57 16.43 o
4 3 2 196.69 195.19 16.89 o
5 3 2 292.73 298.88 22.93 o
6 3 2 1360.56 1230.22 72.97 o
7 3 2 740.29 749.80 34.15 o
8 3 2 70.98 65.05 13.58 o
9 3 2 191.85 169.98 29.22 o
-9 4 2 83.75 93.09 25.15 o
-8 4 2 201.59 241.13 36.08 o
-7 4 2 57.36 47.66 16.40 o
-6 4 2 308.58 229.87 30.25 o
-5 4 2 317.74 320.59 15.89 o
-4 4 2 300.26 300.55 30.74 o
-3 4 2 3686.18 3798.97 30.93 o
-2 4 2 1394.94 1461.67 50.03 o
-1 4 2 279.66 266.82 8.70 o
0 4 2 2332.21 2218.38 29.32 o
1 4 2 266.37 239.50 11.26 o
2 4 2 1405.85 1492.76 36.43 o
3 4 2 3624.75 3649.36 64.56 o
4 4 2 305.07 277.78 18.34 o
5 4 2 315.30 322.58 18.31 o
6 4 2 316.64 310.85 61.04 o
7 4 2 50.81 22.13 15.82 o
8 4 2 210.33 190.50 33.48 o
9 4 2 91.62 71.34 25.97 o
-8 5 2 362.86 335.35 43.08 o
-7 5 2 52.92 47.72 15.13 o
-6 5 2 746.82 800.70 56.73 o
-5 5 2 1218.58 1242.36 64.16 o
-4 5 2 1083.54 1066.46 54.60 o
-3 5 2 366.56 357.88 29.38 o
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-1 5 2 799.58 863.86 21.53 o
0 5 2 524.95 560.95 15.91 o
1 5 2 781.56 820.18 21.95 o
3 5 2 352.75 422.47 19.53 o
4 5 2 1052.35 1081.09 34.08 o
5 5 2 1234.63 1269.94 46.86 o
6 5 2 748.90 705.93 53.92 o
7 5 2 55.40 59.02 20.49 o
8 5 2 348.03 370.01 46.46 o
-8 6 2 38.76 26.90 16.61 o
-7 6 2 408.64 390.07 44.17 o
-6 6 2 321.75 321.19 38.00 o
-5 6 2 439.46 408.35 40.18 o
-4 6 2 701.97 655.40 45.04 o
-3 6 2 302.07 264.66 26.31 o
-2 6 2 14.53 6.93 6.54 o
-1 6 2 24.02 17.01 4.65 o
0 6 2 12.46 13.01 3.25 o
1 6 2 26.91 18.59 4.18 o
4 6 2 708.04 703.04 46.99 o
5 6 2 443.60 324.22 35.94 o
6 6 2 309.03 283.33 36.42 o
7 6 2 400.96 405.29 47.05 o
8 6 2 39.91 49.49 19.76 o
-7 7 2 202.70 187.87 32.43 o
-6 7 2 394.33 378.98 41.46 o
-5 7 2 229.72 214.94 32.20 o
-4 7 2 1294.34 1359.46 68.08 o
-3 7 2 379.47 370.32 32.88 o
-2 7 2 692.45 604.81 37.81 o
-1 7 2 668.55 643.38 29.94 o
0 7 2 374.82 351.12 14.75 o
1 7 2 670.92 650.20 41.22 o
4 7 2 1307.49 1401.07 69.63 o
5 7 2 224.22 210.49 30.74 o
6 7 2 392.84 393.43 45.16 o
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-7 8 2 25.41 15.92 19.65 o
-6 8 2 2.31 -21.44 15.73 o
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0 8 2 398.37 394.97 16.73 o
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4 8 2 138.13 108.36 21.34 o
5 8 2 129.89 131.35 25.59 o
6 8 2 1.85 -4.34 12.59 o
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2 9 2 21.15 12.22 6.49 o
3 9 2 39.44 28.83 10.09 o
4 9 2 417.93 388.50 40.88 o
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-4 10 2 3.55 2.41 7.12 o
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0 10 2 3.40 3.52 12.17 o
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2 10 2 570.95 636.42 52.43 o
3 10 2 154.99 138.81 17.83 o
4 10 2 4.25 10.22 6.82 o
-1 11 2 326.42 395.78 42.73 o
0 11 2 1.36 6.95 9.76 o
1 11 2 337.95 357.75 39.68 o
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1 0 3 10756.67 10889.25 84.71 o
2 0 3 412.47 453.69 25.18 o
3 0 3 4634.06 5198.06 97.12 o
4 0 3 450.42 413.77 29.10 o
5 0 3 1754.03 1733.04 66.28 o
6 0 3 814.23 775.54 48.42 o
7 0 3 282.14 264.74 22.02 o
8 0 3 195.16 194.05 20.64 o
9 0 3 26.91 22.73 9.28 o
-9 1 3 274.62 282.52 35.02 o
-8 1 3 30.46 39.28 11.54 o
-7 1 3 100.02 96.13 12.61 o
-6 1 3 36.83 25.89 10.62 o
-5 1 3 85.09 73.50 15.12 o
-4 1 3 2612.05 2748.43 78.81 o
-3 1 3 133.41 101.95 14.11 o
-2 1 3 2984.59 2971.60 67.53 o
-1 1 3 158.50 152.30 17.34 o
0 1 3 88.95 63.16 5.48 o
1 1 3 166.11 179.33 9.74 o
2 1 3 2983.88 3006.16 64.80 o
3 1 3 119.97 134.58 15.26 o
4 1 3 2552.65 2549.57 69.81 o
5 1 3 72.19 43.34 12.65 o
6 1 3 40.41 38.13 11.44 o
7 1 3 92.23 77.29 12.48 o
8 1 3 36.36 40.21 11.32 o
9 1 3 272.98 266.76 25.43 o
-9 2 3 8.22 32.13 17.18 o
-8 2 3 42.92 61.42 13.88 o
-7 2 3 789.39 816.73 35.90 o
-6 2 3 290.44 246.87 18.14 o
-5 2 3 1838.61 1922.27 73.40 o
-4 2 3 150.65 135.41 18.77 o
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-2 2 3 1969.56 2119.35 58.43 o
-1 2 3 7864.61 8547.76 128.78 o
0 2 3 52.10 36.20 4.37 o
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1 1 12 190.73 180.04 28.47 o
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1 2 12 119.24 112.22 18.13 o
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1 3 12 438.61 487.39 34.39 o
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3 3 12 24.19 25.93 14.61 o
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