#------------------------------------------------------------------------------
#$Date: 2021-01-09 07:55:00 +0200 (Sat, 09 Jan 2021) $
#$Revision: 260881 $
#$URL: file:///home/coder/svn-repositories/cod/hkl/2/02/23/2022309.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_2022309
_cell_angle_alpha                90.000
_cell_angle_beta                 107.328
_cell_angle_gamma                90.000
_cell_length_a                   10.9199
_cell_length_b                   13.1459
_cell_length_c                   17.8167
_exptl_crystal_F_000             1016.00
_reflns_d_resolution_high        0.8301
_cod_data_source_file            cu3168IIsup3.hkl
_cod_data_source_block           II
_shelx_title                     ' psn2 in P2(1)/n'
_shelx_refln_list_code           4
_shelx_f_calc_maximum            282.56
_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 30523.97 27372.21 3097.48 o
4 0 0 4443.17 4353.73 144.71 o
6 0 0 536.36 488.54 48.03 o
8 0 0 600.36 532.24 55.14 o
10 0 0 521.86 473.44 59.41 o
12 0 0 1430.01 1386.78 111.51 o
2 1 0 9687.50 9053.21 145.17 o
3 1 0 3684.20 3520.99 71.65 o
4 1 0 19.80 11.72 9.94 o
5 1 0 11710.92 12210.66 140.26 o
6 1 0 552.58 496.50 38.10 o
7 1 0 60.45 51.87 14.34 o
8 1 0 2027.66 1813.61 67.93 o
9 1 0 114.55 84.44 31.80 o
10 1 0 945.09 910.42 56.78 o
11 1 0 408.34 404.14 41.74 o
12 1 0 689.22 666.30 56.73 o
0 2 0 7628.42 8170.93 125.54 o
1 2 0 538.58 420.81 17.43 o
2 2 0 2261.13 2055.24 41.00 o
3 2 0 3305.78 3499.91 129.23 o
4 2 0 13917.03 14191.61 151.74 o
5 2 0 15888.55 15406.33 252.89 o
6 2 0 8565.41 8599.48 128.50 o
7 2 0 3689.29 3575.81 110.08 o
8 2 0 138.82 165.72 34.80 o
9 2 0 2355.12 2470.59 85.55 o
10 2 0 568.08 504.14 54.29 o
11 2 0 45.19 68.55 26.21 o
12 2 0 983.70 994.95 65.93 o
1 3 0 22946.61 22971.24 199.63 o
2 3 0 3.62 -2.42 6.10 o
3 3 0 1983.57 2029.59 85.34 o
4 3 0 15226.14 15709.04 134.72 o
5 3 0 4876.03 4792.25 83.72 o
6 3 0 28605.11 29532.49 248.52 o
7 3 0 37.08 -13.85 13.85 o
8 3 0 9239.78 9287.06 181.19 o
9 3 0 63.41 87.39 21.15 o
10 3 0 642.74 666.72 60.11 o
11 3 0 173.18 149.76 27.72 o
12 3 0 503.32 551.11 48.79 o
0 4 0 7.88 16.10 12.72 o
1 4 0 566.58 604.80 43.33 o
2 4 0 103.77 119.55 12.44 o
3 4 0 16618.88 17500.69 205.86 o
4 4 0 428.81 497.42 36.80 o
5 4 0 8346.65 8598.82 108.77 o
6 4 0 693.78 657.55 33.53 o
7 4 0 7739.22 7358.44 224.78 o
8 4 0 9084.63 8972.61 177.33 o
9 4 0 1675.51 1801.24 65.84 o
10 4 0 143.58 146.54 26.61 o
11 4 0 3767.61 4102.67 110.47 o
12 4 0 19.25 17.55 47.36 o
1 5 0 6715.76 6466.19 110.12 o
2 5 0 7246.23 7220.99 132.38 o
3 5 0 3728.88 3838.39 82.31 o
4 5 0 197.05 221.17 19.83 o
5 5 0 787.84 801.00 38.50 o
6 5 0 2088.40 1959.62 54.53 o
7 5 0 476.06 457.32 30.94 o
8 5 0 5391.62 5496.41 130.74 o
9 5 0 498.86 469.95 32.66 o
10 5 0 5283.34 5355.65 120.56 o
11 5 0 447.45 396.87 53.04 o
0 6 0 18555.86 19832.62 403.87 o
1 6 0 745.97 701.58 34.41 o
2 6 0 22480.35 22597.05 186.56 o
3 6 0 4573.18 4497.36 90.65 o
4 6 0 191.11 140.06 36.79 o
5 6 0 264.36 256.92 20.54 o
6 6 0 741.70 804.88 35.30 o
7 6 0 4927.02 4716.11 88.94 o
8 6 0 1.11 6.25 12.92 o
9 6 0 1350.68 1185.53 43.28 o
10 6 0 789.09 644.20 33.00 o
11 6 0 3772.00 3000.17 406.47 o
1 7 0 8997.25 8752.60 129.35 o
2 7 0 5825.02 5789.45 121.18 o
3 7 0 20185.52 21053.60 273.36 o
4 7 0 3045.19 3159.80 95.54 o
5 7 0 4305.54 4408.88 99.98 o
6 7 0 3518.52 3465.99 73.59 o
7 7 0 769.53 768.20 33.87 o
8 7 0 11.71 23.56 16.39 o
9 7 0 441.95 413.61 97.48 o
10 7 0 115.98 111.73 77.19 o
11 7 0 392.38 335.71 101.44 o
0 8 0 288.99 317.75 41.12 o
1 8 0 3431.08 3460.98 88.11 o
2 8 0 17595.91 17470.81 287.71 o
3 8 0 351.56 308.49 31.35 o
4 8 0 8951.49 9240.69 183.78 o
5 8 0 199.58 158.99 19.58 o
6 8 0 2872.52 2805.23 70.43 o
7 8 0 345.26 307.78 22.78 o
8 8 0 65.52 184.03 53.93 o
9 8 0 41.44 -43.21 43.21 o
10 8 0 6.56 28.62 47.43 o
1 9 0 5498.03 5492.38 118.98 o
2 9 0 635.86 552.95 38.58 o
3 9 0 8093.82 8409.36 146.83 o
4 9 0 6296.14 6813.94 129.90 o
5 9 0 1339.14 1299.48 55.58 o
6 9 0 249.14 306.15 33.49 o
7 9 0 749.54 620.86 31.73 o
8 9 0 497.30 455.80 81.04 o
9 9 0 1.62 -20.93 62.29 o
10 9 0 140.67 202.88 101.13 o
0 10 0 10492.39 11164.43 255.51 o
1 10 0 54.13 22.35 17.34 o
2 10 0 4517.62 4634.57 169.26 o
3 10 0 5702.43 5669.48 128.60 o
4 10 0 5031.17 5068.19 132.13 o
5 10 0 129.41 146.27 22.41 o
6 10 0 4.39 4.02 13.59 o
7 10 0 138.72 63.72 43.63 o
8 10 0 0.17 0.05 49.14 o
9 10 0 2459.70 2703.44 266.29 o
1 11 0 1381.87 1414.41 70.25 o
2 11 0 294.06 242.56 36.33 o
3 11 0 714.71 670.91 53.44 o
4 11 0 1700.71 1787.90 80.76 o
5 11 0 9.15 -0.86 17.29 o
6 11 0 385.95 435.49 46.76 o
7 11 0 2.66 -7.02 11.22 o
8 11 0 2457.54 2844.51 271.68 o
9 11 0 3.01 255.19 115.07 o
0 12 0 17.38 148.68 64.04 o
1 12 0 350.45 349.36 74.27 o
2 12 0 361.74 303.43 41.19 o
3 12 0 491.89 520.28 45.32 o
4 12 0 460.99 508.26 47.08 o
5 12 0 3220.39 3521.99 140.95 o
6 12 0 63.36 -13.89 36.10 o
7 12 0 226.09 192.03 27.85 o
8 12 0 940.61 995.09 179.74 o
1 13 0 260.55 315.88 47.85 o
2 13 0 369.99 328.50 61.29 o
3 13 0 631.48 461.58 75.32 o
4 13 0 3662.98 3657.21 204.85 o
5 13 0 523.36 650.68 54.53 o
6 13 0 2328.29 2451.72 151.24 o
7 13 0 10.26 22.82 96.05 o
0 14 0 1104.86 1089.90 109.91 o
1 14 0 321.50 299.65 42.08 o
2 14 0 457.23 486.02 54.26 o
3 14 0 326.09 287.56 42.97 o
4 14 0 2760.00 2919.86 117.45 o
5 14 0 1813.42 1929.39 139.07 o
1 15 0 2012.87 2059.87 108.92 o
2 15 0 316.20 340.21 48.94 o
3 15 0 1034.66 1144.03 91.11 o
4 15 0 52.14 71.85 40.09 o
-11 0 1 4112.76 4332.59 175.08 o
-9 0 1 25482.21 26489.35 458.08 o
-7 0 1 2653.78 2686.19 105.87 o
-5 0 1 9032.28 9218.68 160.85 o
-3 0 1 6901.44 7059.23 104.62 o
3 0 1 5143.09 4955.88 111.97 o
5 0 1 7883.60 8277.54 180.16 o
7 0 1 299.36 416.55 73.86 o
9 0 1 16653.97 16821.25 563.64 o
11 0 1 1559.90 1460.65 110.28 o
-12 1 1 1299.20 1332.80 78.29 o
-11 1 1 59.34 105.84 39.62 o
-10 1 1 6425.25 6548.00 140.86 o
-9 1 1 762.17 816.71 48.98 o
-8 1 1 2367.26 2488.33 76.80 o
-7 1 1 383.48 375.10 28.31 o
-6 1 1 1479.42 1545.84 55.31 o
-5 1 1 11590.39 12304.11 159.32 o
-4 1 1 14349.31 14258.65 121.01 o
-3 1 1 17212.60 18001.38 128.39 o
-2 1 1 723.94 641.32 31.70 o
1 1 1 1826.31 2101.26 55.32 o
2 1 1 13111.10 13312.39 112.04 o
3 1 1 20779.84 21558.84 163.96 o
4 1 1 24507.79 25053.71 199.29 o
5 1 1 359.47 365.51 27.55 o
6 1 1 1385.53 1356.33 69.75 o
7 1 1 337.79 347.83 31.14 o
8 1 1 5697.02 5667.54 124.83 o
9 1 1 1895.11 1816.72 76.21 o
10 1 1 5369.10 5526.55 147.88 o
11 1 1 343.54 310.26 38.89 o
12 1 1 170.29 159.23 37.53 o
-12 2 1 333.85 282.23 38.05 o
-11 2 1 210.72 211.07 31.52 o
-10 2 1 413.73 296.70 34.84 o
-9 2 1 4340.66 4615.79 142.21 o
-8 2 1 710.51 733.09 42.38 o
-7 2 1 1253.04 1215.52 49.37 o
-6 2 1 1272.17 1413.50 70.68 o
-5 2 1 2786.92 2648.52 61.18 o
-4 2 1 25818.19 26475.23 286.63 o
-3 2 1 34641.00 36175.92 513.23 o
-2 2 1 7083.06 6863.08 169.44 o
-1 2 1 2513.83 2248.09 38.84 o
0 2 1 5455.35 5464.99 58.43 o
1 2 1 8137.77 7176.74 448.00 o
2 2 1 10945.98 10821.43 102.31 o
3 2 1 27762.82 28934.36 286.95 o
4 2 1 19451.79 19804.01 222.91 o
5 2 1 12100.68 12477.41 151.91 o
6 2 1 3098.98 3082.07 82.77 o
7 2 1 5931.82 6160.66 125.86 o
8 2 1 284.05 261.35 27.52 o
9 2 1 3988.10 3963.94 111.42 o
10 2 1 2099.74 2008.98 84.71 o
11 2 1 131.83 148.40 43.33 o
12 2 1 24.19 94.35 41.82 o
-12 3 1 41.59 39.87 24.01 o
-11 3 1 184.00 158.53 25.39 o
-10 3 1 216.11 228.72 27.33 o
-9 3 1 503.99 505.27 36.49 o
-8 3 1 5821.15 5944.26 110.75 o
-7 3 1 11281.24 11790.85 141.46 o
-6 3 1 286.15 319.09 64.97 o
-5 3 1 15853.86 15904.93 151.69 o
-4 3 1 1944.08 1836.33 68.49 o
-3 3 1 21457.96 21701.44 254.30 o
-2 3 1 12754.39 12877.00 122.21 o
-1 3 1 75486.62 78732.10 342.12 o
0 3 1 57.49 52.99 9.96 o
1 3 1 7134.47 6634.92 78.77 o
2 3 1 346.20 404.64 23.20 o
3 3 1 5698.19 5597.46 84.42 o
4 3 1 4714.43 4723.13 95.68 o
5 3 1 1497.33 1452.07 51.33 o
6 3 1 770.20 838.02 67.67 o
7 3 1 699.66 657.56 41.54 o
8 3 1 839.04 736.05 46.97 o
9 3 1 206.65 175.27 27.57 o
10 3 1 373.85 370.59 39.21 o
11 3 1 405.42 403.66 42.23 o
12 3 1 74.32 69.02 30.08 o
-12 4 1 187.78 157.87 30.29 o
-11 4 1 52.32 59.39 20.85 o
-10 4 1 5.72 -3.55 15.60 o
-9 4 1 185.75 143.16 34.96 o
-8 4 1 1938.64 1794.80 55.98 o
-7 4 1 1972.23 1819.48 72.81 o
-6 4 1 13392.26 13734.57 194.62 o
-5 4 1 465.41 384.35 19.34 o
-4 4 1 18521.04 18119.02 231.97 o
-3 4 1 2259.44 2219.82 40.82 o
-2 4 1 42701.63 45288.24 266.76 o
-1 4 1 34452.21 36785.87 192.34 o
0 4 1 2457.12 2178.99 49.37 o
1 4 1 29632.50 31018.12 238.61 o
2 4 1 17818.11 17815.91 148.03 o
3 4 1 146.03 141.08 25.94 o
4 4 1 3620.34 3721.07 92.29 o
5 4 1 60.42 28.49 25.07 o
6 4 1 71.46 68.37 16.47 o
7 4 1 1.76 -0.36 12.80 o
8 4 1 290.26 323.96 45.89 o
9 4 1 223.70 194.38 37.30 o
10 4 1 1040.08 1028.87 57.21 o
11 4 1 20.29 33.67 31.53 o
-12 5 1 638.84 513.77 92.61 o
-11 5 1 5.11 -12.65 12.65 o
-10 5 1 729.74 687.38 34.55 o
-9 5 1 231.88 192.60 18.11 o
-8 5 1 30.45 26.11 16.12 o
-7 5 1 1380.75 1150.02 84.90 o
-6 5 1 1857.21 1642.46 62.90 o
-5 5 1 755.88 715.63 24.45 o
-4 5 1 16.60 34.47 9.09 o
-3 5 1 33632.78 33702.70 200.74 o
-2 5 1 362.79 321.23 23.43 o
-1 5 1 36267.60 39006.22 266.15 o
0 5 1 2359.95 2267.88 55.95 o
1 5 1 32356.04 33444.79 244.22 o
2 5 1 4964.05 5153.02 87.24 o
3 5 1 13507.21 13775.98 145.97 o
4 5 1 57.80 93.73 15.64 o
5 5 1 426.15 422.49 28.26 o
6 5 1 1817.98 1733.01 58.91 o
7 5 1 451.50 464.78 34.64 o
8 5 1 632.26 637.80 41.42 o
9 5 1 954.06 958.30 72.41 o
10 5 1 452.67 502.17 40.56 o
11 5 1 3080.97 3003.51 95.26 o
-11 6 1 4504.36 4351.21 228.13 o
-10 6 1 434.64 421.13 75.76 o
-9 6 1 1075.25 989.93 98.48 o
-8 6 1 3116.94 3199.28 244.25 o
-7 6 1 5706.34 5832.35 215.96 o
-6 6 1 1737.11 1318.49 185.67 o
-5 6 1 349.37 337.16 18.91 o
-4 6 1 143.25 118.67 23.17 o
-3 6 1 169.00 120.72 14.51 o
-2 6 1 29941.23 31334.80 216.38 o
-1 6 1 386.15 305.27 23.30 o
0 6 1 12473.62 12936.93 145.87 o
1 6 1 692.57 667.71 39.44 o
2 6 1 12712.14 12862.47 149.11 o
3 6 1 3224.95 3350.39 76.93 o
4 6 1 995.56 897.01 48.09 o
5 6 1 561.43 516.66 32.61 o
6 6 1 158.13 185.23 21.83 o
7 6 1 5806.24 6016.17 135.21 o
8 6 1 312.60 308.23 28.57 o
9 6 1 273.78 278.50 40.38 o
10 6 1 360.26 332.38 42.19 o
11 6 1 2841.47 2707.41 81.43 o
-11 7 1 276.72 211.52 139.96 o
-10 7 1 1722.42 1498.24 217.78 o
-9 7 1 905.64 1013.46 135.36 o
-8 7 1 3676.02 3616.24 441.43 o
-7 7 1 5480.37 6093.47 233.55 o
-6 7 1 4324.47 4030.48 212.64 o
-5 7 1 265.83 178.82 20.56 o
-4 7 1 656.48 632.55 31.46 o
-3 7 1 1957.74 1934.14 66.23 o
-2 7 1 430.20 332.92 25.40 o
-1 7 1 2146.74 2422.16 67.80 o
0 7 1 275.53 232.12 22.75 o
1 7 1 36.01 40.52 16.26 o
2 7 1 9758.83 9794.01 141.69 o
3 7 1 96.55 132.84 18.99 o
4 7 1 3396.80 3559.82 101.81 o
5 7 1 55.05 38.89 14.92 o
6 7 1 7464.71 7682.93 126.10 o
7 7 1 709.52 685.96 38.89 o
8 7 1 1565.83 1593.04 58.42 o
9 7 1 446.07 368.42 49.75 o
10 7 1 917.58 858.89 57.52 o
11 7 1 327.03 297.04 104.93 o
-11 8 1 977.41 1242.35 187.99 o
-10 8 1 983.00 1021.09 121.09 o
-9 8 1 885.88 868.56 190.36 o
-8 8 1 648.18 602.67 87.17 o
-7 8 1 12166.93 12683.92 349.21 o
-6 8 1 676.88 688.76 28.25 o
-5 8 1 3044.31 3122.69 75.92 o
-4 8 1 88.66 83.21 18.53 o
-3 8 1 691.34 705.23 38.58 o
-2 8 1 0.04 13.49 30.61 o
-1 8 1 348.00 324.75 28.36 o
0 8 1 11.28 -0.63 16.01 o
1 8 1 1379.10 1516.75 67.56 o
2 8 1 445.44 467.99 33.40 o
3 8 1 7589.17 7790.41 173.49 o
4 8 1 628.96 602.74 38.68 o
5 8 1 10901.96 10975.00 159.31 o
6 8 1 494.40 437.18 61.28 o
7 8 1 15028.81 15795.03 182.66 o
8 8 1 1006.48 923.23 42.48 o
9 8 1 509.56 419.18 45.86 o
10 8 1 415.27 313.20 99.86 o
-10 9 1 860.97 999.84 170.23 o
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-7 9 1 1217.33 1272.21 120.69 o
-6 9 1 6306.41 6396.78 159.14 o
-5 9 1 2122.43 2105.13 65.37 o
-4 9 1 134.88 94.15 21.28 o
-3 9 1 681.99 653.53 40.76 o
-2 9 1 15.61 1.44 12.64 o
-1 9 1 853.48 907.79 49.90 o
0 9 1 354.07 305.66 53.86 o
1 9 1 1158.49 1129.30 67.49 o
2 9 1 1234.78 1247.23 59.35 o
3 9 1 1488.01 1388.98 67.68 o
4 9 1 4863.39 4899.54 114.30 o
5 9 1 844.70 823.09 68.95 o
6 9 1 7207.39 7414.91 150.90 o
7 9 1 358.77 392.45 32.09 o
8 9 1 2554.64 2290.34 93.93 o
9 9 1 136.09 12.12 59.71 o
10 9 1 245.02 276.75 94.79 o
-9 10 1 1615.59 1654.15 206.37 o
-8 10 1 267.29 166.16 87.49 o
-7 10 1 1236.63 1327.78 282.14 o
-6 10 1 2166.20 2041.39 64.73 o
-5 10 1 1368.21 1403.57 114.14 o
-4 10 1 1434.54 1486.87 63.33 o
-3 10 1 1157.10 1151.95 56.88 o
-2 10 1 3895.07 3898.71 109.49 o
-1 10 1 40.87 48.36 22.67 o
0 10 1 9789.83 9830.91 288.16 o
1 10 1 2972.47 2939.25 118.37 o
2 10 1 1252.71 1321.81 64.82 o
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4 10 1 26.01 38.45 18.36 o
5 10 1 2489.70 2492.56 85.58 o
6 10 1 1184.48 1144.63 57.52 o
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8 10 1 179.90 119.78 21.87 o
9 10 1 858.04 816.29 160.09 o
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-7 11 1 12.35 -11.60 45.03 o
-6 11 1 237.00 210.05 25.38 o
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-3 11 1 3587.09 3808.07 155.46 o
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0 11 1 440.58 507.81 44.10 o
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2 11 1 719.01 656.64 48.45 o
3 11 1 1031.27 1068.31 61.86 o
4 11 1 775.84 787.80 53.42 o
5 11 1 657.62 625.61 46.73 o
6 11 1 4.18 3.26 21.00 o
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8 11 1 513.83 609.61 136.95 o
-8 12 1 911.90 822.63 161.36 o
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-3 12 1 1273.22 1221.24 69.35 o
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0 12 1 12881.88 13639.62 228.62 o
1 12 1 794.69 702.64 55.02 o
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3 12 1 356.91 379.35 42.45 o
4 12 1 817.48 913.45 60.35 o
5 12 1 4.85 6.99 25.28 o
6 12 1 27.61 24.94 21.30 o
7 12 1 1.97 -5.32 25.65 o
-7 13 1 567.88 528.77 136.00 o
-6 13 1 338.12 371.44 43.03 o
-5 13 1 7041.65 7501.31 167.72 o
-4 13 1 132.74 108.95 25.45 o
-3 13 1 1860.91 1950.63 92.49 o
-2 13 1 55.28 67.35 30.67 o
-1 13 1 2416.75 2475.38 102.82 o
0 13 1 57.74 58.74 27.95 o
1 13 1 1935.17 1979.99 92.76 o
2 13 1 9.40 -7.56 22.69 o
3 13 1 418.33 459.67 48.13 o
4 13 1 207.21 247.61 40.77 o
5 13 1 1337.36 1420.43 77.89 o
6 13 1 311.05 286.68 50.41 o
-6 14 1 900.84 1074.97 192.11 o
-5 14 1 2215.54 2289.21 106.44 o
-4 14 1 3544.37 3785.84 132.88 o
-3 14 1 62.01 29.64 28.61 o
-2 14 1 478.54 494.68 53.23 o
-1 14 1 312.21 308.83 55.68 o
0 14 1 770.01 900.73 82.24 o
1 14 1 538.53 499.98 55.03 o
2 14 1 379.78 339.95 43.20 o
3 14 1 476.24 349.20 45.02 o
4 14 1 640.78 607.45 59.06 o
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-4 15 1 147.99 139.30 44.04 o
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0 15 1 581.75 539.14 60.93 o
1 15 1 1070.02 1085.93 80.90 o
2 15 1 1108.65 1063.49 91.71 o
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1 3 19 616.67 680.71 200.19 o
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1 4 19 313.74 254.86 88.60 o
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