#------------------------------------------------------------------------------
#$Date: 2019-11-15 08:00:30 +0200 (Fri, 15 Nov 2019) $
#$Revision: 227861 $
#$URL: file:///home/coder/svn-repositories/cod/hkl/2/10/85/2108521.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_2108521
_cell_angle_alpha                90.000
_cell_angle_beta                 90.000
_cell_angle_gamma                120.000
_cell_length_a                   8.1905
_cell_length_b                   8.1905
_cell_length_c                   7.0990
_exptl_crystal_F_000             420.00
_reflns_d_resolution_high        0.7202
_cod_data_source_file            lo5053Isup2.hkl
_cod_data_source_block           I
_shelx_title                     ' pe1524 in P3'
_shelx_refln_list_code           4
_shelx_f_calc_maximum            150.65
_shelx_f_squared_multiplier      1.000
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, 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
0 0 -9 1507.49 1623.16 77.13 o
-1 1 -9 71.04 70.58 4.92 o
0 1 -9 79.27 86.10 6.28 o
1 1 -9 52.69 51.66 4.78 o
-3 2 -9 109.52 110.67 7.83 o
-2 2 -9 43.81 45.86 4.81 o
-1 2 -9 24.90 26.91 4.50 o
0 2 -9 20.63 19.24 4.54 o
1 2 -9 1220.05 1184.49 33.02 o
2 2 -9 27.84 25.41 5.45 o
-4 3 -9 100.50 109.29 9.76 o
-3 3 -9 65.55 60.52 5.04 o
-2 3 -9 1266.99 1324.07 39.26 o
-1 3 -9 116.42 119.39 5.71 o
0 3 -9 13.25 13.92 4.55 o
1 3 -9 18.60 11.17 5.05 o
-4 4 -9 44.59 32.05 5.88 o
-3 4 -9 28.26 30.09 5.07 o
-2 4 -9 28.22 23.48 4.93 o
-1 4 -9 53.12 40.21 5.07 o
0 4 -9 201.92 187.45 8.07 o
0 0 -8 4225.32 4602.42 301.53 o
-1 1 -8 90.03 103.76 9.04 o
0 1 -8 8.06 7.88 4.19 o
1 1 -8 92.74 102.94 4.99 o
-3 2 -8 317.10 336.56 10.38 o
-2 2 -8 52.02 45.46 4.85 o
-1 2 -8 64.47 76.76 4.58 o
0 2 -8 240.04 265.04 9.28 o
1 2 -8 3126.48 3264.69 99.01 o
2 2 -8 140.26 142.62 9.78 o
-5 3 -8 27.48 21.74 4.71 o
-4 3 -8 10.88 11.67 4.33 o
-3 3 -8 43.65 52.08 4.50 o
-2 3 -8 2230.88 2432.42 75.96 o
-1 3 -8 228.68 254.64 8.64 o
0 3 -8 51.16 62.08 4.66 o
1 3 -8 348.10 318.95 12.69 o
2 3 -8 31.25 16.23 4.74 o
3 3 -8 16.59 15.22 5.28 o
-6 4 -8 117.80 95.54 7.58 o
-5 4 -8 2084.78 1904.95 53.87 o
-4 4 -8 214.35 199.06 13.36 o
-3 4 -8 130.52 141.84 6.25 o
-2 4 -8 5.92 3.78 4.27 o
-1 4 -8 123.16 130.06 10.41 o
0 4 -8 6.13 6.98 4.14 o
1 4 -8 148.77 140.11 10.21 o
2 4 -8 1439.52 1276.33 36.79 o
-6 5 -8 21.28 13.41 5.47 o
-5 5 -8 7.37 5.87 4.83 o
-4 5 -8 23.09 20.69 4.65 o
-3 5 -8 144.13 128.66 7.19 o
-2 5 -8 138.73 126.24 10.36 o
-1 5 -8 2173.34 2055.29 56.22 o
0 5 -8 145.04 135.49 7.11 o
1 5 -8 19.14 16.49 5.18 o
-5 6 -8 188.05 161.93 9.05 o
-4 6 -8 1956.98 1871.90 77.48 o
-3 6 -8 102.53 94.37 10.50 o
-2 6 -8 19.28 15.31 4.73 o
-1 6 -8 26.76 10.48 5.00 o
0 0 -7 3503.92 3588.47 177.59 o
-1 1 -7 417.43 481.06 14.28 o
0 1 -7 198.05 240.34 7.63 o
1 1 -7 181.41 181.11 8.16 o
-3 2 -7 168.75 176.39 6.50 o
-2 2 -7 322.98 385.22 12.37 o
-1 2 -7 264.55 312.45 11.74 o
0 2 -7 133.51 158.89 6.45 o
1 2 -7 1843.10 1935.08 55.25 o
2 2 -7 104.54 114.51 9.46 o
-5 3 -7 257.20 240.69 11.75 o
-4 3 -7 155.21 169.80 8.10 o
-3 3 -7 101.30 100.06 4.75 o
-2 3 -7 2364.72 2785.04 75.49 o
-1 3 -7 514.11 606.03 19.75 o
0 3 -7 52.03 45.16 7.91 o
1 3 -7 51.66 58.01 4.31 o
2 3 -7 389.31 416.08 18.94 o
3 3 -7 134.33 133.88 7.50 o
-7 4 -7 80.35 66.73 5.46 o
-6 4 -7 270.79 293.60 10.33 o
-5 4 -7 2878.00 2877.17 115.48 o
-4 4 -7 456.83 481.56 14.89 o
-3 4 -7 175.22 196.46 7.29 o
-2 4 -7 75.87 84.92 4.61 o
-1 4 -7 182.54 188.56 6.94 o
0 4 -7 172.74 172.79 6.83 o
1 4 -7 185.58 177.34 8.94 o
2 4 -7 1511.20 1503.47 41.56 o
3 4 -7 100.81 88.35 10.42 o
4 4 -7 32.60 16.57 5.59 o
-7 5 -7 182.27 166.55 7.55 o
-6 5 -7 158.50 172.19 8.58 o
-5 5 -7 88.24 95.80 5.53 o
-4 5 -7 104.50 110.72 5.33 o
-3 5 -7 36.18 38.10 4.61 o
-2 5 -7 267.24 291.91 9.51 o
-1 5 -7 2788.16 2804.30 85.89 o
0 5 -7 307.48 294.21 12.84 o
1 5 -7 76.09 79.12 5.29 o
2 5 -7 29.77 27.78 5.15 o
-7 6 -7 226.17 224.92 12.62 o
-6 6 -7 177.80 186.90 7.43 o
-5 6 -7 69.89 72.27 8.98 o
-4 6 -7 1266.14 1275.53 36.99 o
-3 6 -7 182.36 170.37 8.35 o
-2 6 -7 216.55 220.80 8.03 o
-1 6 -7 78.37 83.43 5.07 o
0 6 -7 163.07 152.38 8.82 o
1 6 -7 52.68 36.75 5.27 o
-6 7 -7 213.53 206.43 12.78 o
-5 7 -7 29.07 33.67 4.93 o
-4 7 -7 26.74 33.46 4.89 o
-3 7 -7 280.05 278.07 9.38 o
-2 7 -7 119.48 126.16 6.10 o
-1 7 -7 117.83 104.57 5.88 o
-4 8 -7 79.10 61.77 6.73 o
0 0 -6 5223.21 5471.30 264.95 o
-1 1 -6 773.52 838.83 23.08 o
0 1 -6 443.06 484.17 23.77 o
1 1 -6 982.10 1055.53 33.32 o
-3 2 -6 166.77 192.67 6.50 o
-2 2 -6 1373.64 1430.90 52.66 o
-1 2 -6 1679.42 1664.35 47.62 o
0 2 -6 460.00 493.32 14.56 o
1 2 -6 2258.61 2351.92 64.10 o
2 2 -6 782.06 887.08 24.94 o
-5 3 -6 239.12 260.30 10.17 o
-4 3 -6 487.57 533.56 23.29 o
-3 3 -6 1317.04 1457.98 40.82 o
-2 3 -6 3398.90 3379.87 105.00 o
-1 3 -6 500.82 558.55 17.17 o
0 3 -6 899.23 954.61 27.39 o
1 3 -6 179.54 206.63 7.71 o
2 3 -6 953.15 923.45 27.43 o
3 3 -6 1169.98 1174.92 50.61 o
-7 4 -6 382.36 403.48 12.99 o
-6 4 -6 46.40 44.26 4.40 o
-5 4 -6 1849.79 1824.92 67.93 o
-4 4 -6 668.37 719.53 24.39 o
-3 4 -6 914.38 991.61 27.95 o
-2 4 -6 1511.02 1555.68 47.43 o
-1 4 -6 824.82 880.61 24.53 o
0 4 -6 514.70 509.91 15.55 o
1 4 -6 511.49 529.42 15.72 o
2 4 -6 1967.48 1949.23 55.08 o
3 4 -6 315.80 305.01 10.18 o
4 4 -6 493.84 435.81 16.01 o
-9 5 -6 63.42 54.15 9.22 o
-8 5 -6 924.58 838.85 41.62 o
-7 5 -6 608.11 622.62 22.45 o
-6 5 -6 307.30 296.24 10.97 o
-5 5 -6 428.50 424.44 19.29 o
-4 5 -6 640.79 689.57 21.52 o
-3 5 -6 676.86 721.60 20.06 o
-2 5 -6 147.93 155.11 6.69 o
-1 5 -6 2060.04 2037.06 56.86 o
0 5 -6 445.57 479.38 13.85 o
1 5 -6 917.80 921.83 26.20 o
2 5 -6 329.60 321.62 10.56 o
3 5 -6 374.59 327.75 11.09 o
4 5 -6 382.44 276.04 21.56 o
-8 6 -6 213.79 190.71 16.09 o
-7 6 -6 548.67 496.38 22.79 o
-6 6 -6 605.60 607.19 17.66 o
-5 6 -6 163.94 163.10 7.83 o
-4 6 -6 1129.11 1224.20 33.47 o
-3 6 -6 551.96 592.64 17.79 o
-2 6 -6 152.51 154.58 6.76 o
-1 6 -6 150.53 155.28 6.08 o
0 6 -6 565.08 553.87 16.36 o
1 6 -6 393.94 383.25 11.84 o
2 6 -6 152.97 123.58 6.49 o
-8 7 -6 238.18 209.43 12.23 o
-7 7 -6 1394.14 1326.25 54.35 o
-6 7 -6 474.16 457.97 19.77 o
-5 7 -6 252.70 250.17 8.74 o
-4 7 -6 158.21 178.40 6.74 o
-3 7 -6 715.44 680.12 20.17 o
-2 7 -6 1089.69 1110.78 31.66 o
-1 7 -6 114.22 108.55 5.29 o
0 7 -6 781.40 723.81 21.69 o
1 7 -6 271.86 244.60 8.99 o
-7 8 -6 593.46 508.91 21.68 o
-6 8 -6 206.34 180.36 7.53 o
-5 8 -6 269.73 234.82 9.17 o
-4 8 -6 387.09 414.21 12.86 o
-3 8 -6 1476.39 1497.75 43.37 o
-2 8 -6 256.84 258.74 9.61 o
-1 8 -6 244.08 213.15 8.12 o
-5 9 -6 305.94 272.04 10.49 o
-4 9 -6 404.21 351.03 12.61 o
0 0 -5 6640.04 7310.23 499.65 o
-1 1 -5 196.90 218.48 9.14 o
0 1 -5 137.24 137.91 5.46 o
1 1 -5 231.85 222.85 7.97 o
-3 2 -5 1796.33 1724.06 77.31 o
-2 2 -5 312.39 325.57 10.28 o
-1 2 -5 395.09 384.05 13.77 o
0 2 -5 510.59 551.79 15.79 o
1 2 -5 4502.13 4692.57 205.97 o
2 2 -5 263.33 248.19 8.22 o
-5 3 -5 383.66 389.47 19.35 o
-4 3 -5 139.76 140.37 5.01 o
-3 3 -5 0.99 6.69 2.87 o
-2 3 -5 8547.78 8597.74 259.26 o
-1 3 -5 1190.06 1161.25 32.05 o
0 3 -5 415.75 398.34 11.83 o
1 3 -5 715.92 735.83 20.31 o
2 3 -5 404.28 404.78 27.45 o
3 3 -5 551.62 529.17 22.84 o
-7 4 -5 177.00 181.80 6.66 o
-6 4 -5 93.58 85.60 4.25 o
-5 4 -5 5015.96 4972.85 140.50 o
-4 4 -5 584.74 628.36 30.32 o
-3 4 -5 312.74 325.20 17.83 o
-2 4 -5 80.86 82.99 6.32 o
-1 4 -5 273.21 291.15 11.66 o
0 4 -5 59.07 63.86 7.03 o
1 4 -5 156.77 168.64 13.35 o
2 4 -5 4543.13 4603.18 127.64 o
3 4 -5 173.62 165.02 8.03 o
4 4 -5 65.66 64.84 4.69 o
-9 5 -5 102.45 91.43 6.12 o
-8 5 -5 1510.86 1463.61 43.48 o
-7 5 -5 20.59 20.33 4.52 o
-6 5 -5 47.85 48.06 5.00 o
-5 5 -5 1.33 -3.52 3.52 o
-4 5 -5 384.35 415.73 13.31 o
-3 5 -5 593.76 651.83 18.44 o
-2 5 -5 175.86 168.32 7.47 o
-1 5 -5 4748.86 4717.72 133.41 o
0 5 -5 209.73 207.28 6.85 o
1 5 -5 93.94 93.52 4.38 o
2 5 -5 2.58 8.58 3.69 o
3 5 -5 335.19 321.42 15.08 o
4 5 -5 48.26 38.09 4.81 o
-9 6 -5 56.32 56.71 5.01 o
-8 6 -5 344.44 308.55 15.13 o
-7 6 -5 157.19 170.41 7.53 o
-6 6 -5 233.72 224.08 8.41 o
-5 6 -5 84.12 101.24 8.85 o
-4 6 -5 2820.39 2913.06 82.82 o
-3 6 -5 19.61 20.74 3.38 o
-2 6 -5 205.11 216.02 7.37 o
-1 6 -5 33.55 39.76 3.60 o
0 6 -5 204.69 196.61 6.90 o
1 6 -5 402.63 414.87 11.74 o
2 6 -5 127.57 118.39 9.80 o
3 6 -5 1896.66 1541.07 112.16 o
-9 7 -5 124.79 118.51 6.47 o
-8 7 -5 18.09 16.00 4.47 o
-7 7 -5 2395.08 2312.07 65.39 o
-6 7 -5 242.00 253.54 8.88 o
-5 7 -5 272.59 281.45 11.11 o
-4 7 -5 447.90 464.71 14.15 o
-3 7 -5 97.57 71.89 11.77 o
-2 7 -5 364.24 341.04 10.99 o
-1 7 -5 116.88 127.43 5.56 o
0 7 -5 1676.69 1688.29 48.72 o
1 7 -5 16.20 15.53 4.58 o
2 7 -5 103.36 74.12 7.93 o
-8 8 -5 11.45 15.19 5.53 o
-7 8 -5 150.82 148.53 12.48 o
-6 8 -5 199.14 202.30 7.59 o
-5 8 -5 81.45 83.21 4.89 o
-4 8 -5 9.94 18.78 3.66 o
-3 8 -5 2314.76 2336.70 64.26 o
-2 8 -5 264.46 248.11 8.25 o
-1 8 -5 158.61 146.04 6.35 o
0 8 -5 118.93 98.29 5.71 o
-7 9 -5 33.15 21.25 5.78 o
-6 9 -5 1929.51 1849.16 79.52 o
-5 9 -5 196.77 197.84 10.20 o
-4 9 -5 40.09 40.96 4.81 o
-3 9 -5 45.22 38.88 4.83 o
-2 9 -5 157.11 128.26 6.22 o
0 0 -4 17443.52 17960.35 876.78 o
-1 1 -4 641.73 672.36 19.01 o
0 1 -4 18.93 24.24 2.31 o
1 1 -4 271.60 255.57 8.48 o
-3 2 -4 530.17 520.79 16.32 o
-2 2 -4 24.74 29.97 2.72 o
-1 2 -4 576.66 604.99 16.80 o
0 2 -4 113.46 127.12 5.08 o
1 2 -4 12137.85 12692.90 350.78 o
2 2 -4 292.35 285.49 9.72 o
-5 3 -4 519.10 554.64 15.66 o
-4 3 -4 95.81 96.14 7.28 o
-3 3 -4 847.49 817.80 27.98 o
-2 3 -4 22696.18 25825.37 715.35 o
-1 3 -4 445.92 418.04 11.92 o
0 3 -4 94.20 95.33 3.74 o
1 3 -4 220.55 240.60 7.18 o
2 3 -4 188.05 191.33 7.96 o
3 3 -4 70.28 60.72 3.73 o
-7 4 -4 60.22 56.61 4.65 o
-6 4 -4 195.19 186.16 8.70 o
-5 4 -4 6127.08 6257.06 177.76 o
-4 4 -4 526.34 544.60 16.27 o
-3 4 -4 116.26 128.24 4.42 o
-2 4 -4 489.79 451.67 12.90 o
-1 4 -4 116.87 119.00 4.11 o
0 4 -4 21.42 20.38 3.13 o
1 4 -4 778.36 736.22 20.73 o
2 4 -4 10315.77 10927.43 299.85 o
3 4 -4 129.45 131.20 9.08 o
4 4 -4 12.31 13.37 3.35 o
-9 5 -4 240.72 198.40 17.39 o
-8 5 -4 4445.93 4190.78 117.42 o
-7 5 -4 211.77 197.55 10.28 o
-6 5 -4 315.25 325.69 21.42 o
-5 5 -4 16.26 12.21 3.05 o
-4 5 -4 126.99 126.22 4.56 o
-3 5 -4 13.27 14.39 2.61 o
-2 5 -4 276.30 292.52 8.66 o
-1 5 -4 6122.60 6190.53 178.99 o
0 5 -4 312.41 314.85 21.54 o
1 5 -4 23.60 31.67 4.45 o
2 5 -4 820.46 783.67 22.34 o
3 5 -4 152.79 147.94 16.52 o
4 5 -4 1.95 2.31 4.63 o
5 5 -4 189.09 149.77 10.77 o
-10 6 -4 157.93 161.39 15.72 o
-9 6 -4 80.85 70.72 4.49 o
-8 6 -4 88.97 89.62 5.80 o
-7 6 -4 76.02 80.22 6.33 o
-6 6 -4 235.01 240.11 15.94 o
-5 6 -4 235.45 258.39 8.88 o
-4 6 -4 6100.66 6252.87 169.82 o
-3 6 -4 414.37 393.91 12.18 o
-2 6 -4 689.52 678.67 28.93 o
-1 6 -4 21.12 22.14 3.36 o
0 6 -4 81.42 82.94 6.37 o
1 6 -4 156.66 151.67 6.02 o
2 6 -4 143.00 129.66 11.90 o
3 6 -4 2208.15 2033.30 73.77 o
4 6 -4 243.42 217.88 12.67 o
-10 7 -4 76.56 60.57 5.21 o
-9 7 -4 32.69 37.91 4.67 o
-8 7 -4 484.41 469.89 15.49 o
-7 7 -4 6628.59 6676.24 200.88 o
-6 7 -4 427.32 453.17 23.49 o
-5 7 -4 111.85 125.03 6.57 o
-4 7 -4 155.56 170.84 5.84 o
-3 7 -4 20.28 26.58 3.15 o
-2 7 -4 7.68 5.75 3.12 o
-1 7 -4 294.54 311.25 9.80 o
0 7 -4 4084.36 4054.73 112.75 o
1 7 -4 309.01 253.35 14.55 o
2 7 -4 261.75 245.13 10.51 o
3 7 -4 30.75 31.90 6.72 o
-9 8 -4 200.41 187.55 13.07 o
-8 8 -4 15.17 16.03 4.03 o
-7 8 -4 31.42 26.14 3.62 o
-6 8 -4 46.84 43.72 5.56 o
-5 8 -4 31.11 35.96 3.55 o
-4 8 -4 588.57 569.17 23.09 o
-3 8 -4 7028.95 7137.02 197.09 o
-2 8 -4 119.97 121.42 5.20 o
-1 8 -4 22.77 18.07 3.80 o
0 8 -4 97.56 89.46 5.01 o
1 8 -4 20.68 26.11 7.05 o
-9 9 -4 3.18 3.19 8.02 o
-8 9 -4 30.47 34.82 5.21 o
-7 9 -4 101.70 108.99 9.57 o
-6 9 -4 2096.04 2215.97 78.33 o
-5 9 -4 152.60 150.13 6.73 o
-4 9 -4 47.89 39.56 3.83 o
-3 9 -4 270.16 242.73 15.47 o
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-1 9 -4 1.18 3.80 4.26 o
0 9 -4 193.36 168.56 19.91 o
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0 0 -3 1219.57 945.31 45.47 o
-1 1 -3 747.94 755.31 21.87 o
0 1 -3 375.15 380.26 11.45 o
1 1 -3 1973.70 1833.24 54.30 o
-3 2 -3 2657.42 2646.13 79.71 o
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-1 2 -3 534.42 550.08 16.09 o
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1 2 -3 19630.57 22606.43 676.52 o
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1 3 -3 1062.15 992.74 28.00 o
2 3 -3 1149.71 1016.41 35.49 o
3 3 -3 246.07 229.99 7.32 o
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3 4 -3 270.43 246.54 12.92 o
4 4 -3 171.99 138.18 8.55 o
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-8 5 -3 4138.72 3962.89 108.97 o
-7 5 -3 682.29 673.88 26.89 o
-6 5 -3 257.41 262.44 8.09 o
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-2 5 -3 327.40 316.20 9.58 o
-1 5 -3 3296.20 3226.44 88.84 o
0 5 -3 563.13 526.52 15.14 o
1 5 -3 13.34 16.98 2.60 o
2 5 -3 151.06 162.14 6.36 o
3 5 -3 419.67 454.58 16.46 o
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5 5 -3 227.89 236.60 9.37 o
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-8 6 -3 379.45 398.79 26.24 o
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-6 6 -3 487.27 474.74 14.02 o
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0 6 -3 762.64 686.48 29.81 o
1 6 -3 392.06 417.09 13.06 o
2 6 -3 134.99 121.14 6.02 o
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-8 7 -3 117.01 134.89 7.91 o
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1 4 7 98.23 98.90 4.66 o
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1 6 7 212.39 206.82 7.17 o
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0 1 8 93.30 110.77 10.41 o
1 1 8 65.05 76.38 4.54 o
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1 3 8 116.08 135.36 5.47 o
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0 1 9 71.85 69.76 4.16 o
1 1 9 24.91 23.17 3.70 o
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0 2 9 34.21 36.14 3.78 o
1 2 9 1284.81 1286.15 36.63 o
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0 3 9 70.42 60.87 4.66 o
1 3 9 19.49 20.75 3.82 o
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