#------------------------------------------------------------------------------
#$Date: 2016-12-14 04:46:09 +0200 (Wed, 14 Dec 2016) $
#$Revision: 189108 $
#$URL: file:///home/coder/svn-repositories/cod/hkl/1/54/47/1544779.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_1544779
_cell_angle_alpha                90.000
_cell_angle_beta                 94.574
_cell_angle_gamma                90.000
_cell_length_a                   3.9511
_cell_length_b                   14.3306
_cell_length_c                   11.3670
_exptl_crystal_F_000             384.00
_reflns_d_resolution_high        0.8400
_cod_data_source_file            sj4072Isup2.hkl
_cod_data_source_block           I
_shelx_title                     ' '
_shelx_refln_list_code           4
_shelx_f_calc_maximum            142.01
_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 0 115.26 133.51 5.72 o
4 0 0 1398.25 1498.23 69.87 o
1 1 0 5163.84 5196.23 52.04 o
2 1 0 585.63 603.93 21.58 o
3 1 0 836.12 863.05 104.01 o
4 1 0 59.01 78.49 13.77 o
0 2 0 484.34 463.12 9.44 o
2 2 0 601.77 591.39 13.37 o
3 2 0 757.32 717.86 27.02 o
4 2 0 221.05 292.69 31.14 o
1 3 0 960.99 871.06 18.94 o
2 3 0 3874.08 3445.75 53.56 o
3 3 0 608.78 586.36 24.09 o
4 3 0 0.01 -2.89 7.98 o
0 4 0 6.46 6.72 2.03 o
1 4 0 3149.05 2930.75 27.71 o
2 4 0 442.12 427.98 25.02 o
3 4 0 207.38 247.33 16.22 o
4 4 0 12.70 31.53 13.20 o
1 5 0 106.70 116.00 5.94 o
2 5 0 4390.62 4103.09 46.26 o
3 5 0 37.37 8.23 20.47 o
4 5 0 6.20 13.64 10.40 o
0 6 0 3082.26 3451.69 51.21 o
1 6 0 2778.22 2653.42 42.02 o
2 6 0 0.63 3.00 1.60 o
3 6 0 947.11 891.20 64.63 o
4 6 0 47.73 57.27 9.60 o
1 7 0 2046.48 2048.24 25.09 o
2 7 0 1448.74 1294.72 19.97 o
3 7 0 368.88 417.87 36.01 o
4 7 0 0.24 -5.46 11.76 o
0 8 0 5596.84 5506.90 74.38 o
1 8 0 152.47 138.89 6.70 o
2 8 0 1.02 6.28 3.86 o
3 8 0 43.22 44.85 11.29 o
4 8 0 425.90 492.71 49.63 o
1 9 0 1933.38 1832.69 34.32 o
2 9 0 45.12 51.02 11.07 o
3 9 0 358.90 366.91 19.83 o
0 10 0 2864.74 2529.51 54.84 o
1 10 0 272.82 247.64 9.80 o
2 10 0 1.77 3.77 3.65 o
3 10 0 111.38 96.95 11.00 o
1 11 0 264.28 248.31 10.96 o
2 11 0 143.55 144.87 12.44 o
3 11 0 369.07 307.73 36.06 o
0 12 0 329.78 350.40 53.43 o
1 12 0 478.75 502.88 24.03 o
2 12 0 14.63 9.09 5.02 o
3 12 0 163.47 137.09 25.81 o
1 13 0 484.78 501.05 37.41 o
2 13 0 1180.84 1202.52 56.06 o
3 13 0 125.04 91.02 21.50 o
0 14 0 41.14 52.37 16.39 o
1 14 0 625.23 637.13 44.71 o
2 14 0 8.16 11.53 11.98 o
1 15 0 565.12 554.62 43.98 o
2 15 0 839.83 899.57 59.60 o
0 16 0 805.20 959.63 60.59 o
1 16 0 419.23 408.85 39.09 o
-3 0 1 289.41 281.81 27.39 o
-1 0 1 1274.60 1161.48 19.66 o
1 0 1 6674.27 7080.08 434.06 o
3 0 1 2089.97 2285.28 193.66 o
-4 1 1 318.69 364.73 32.94 o
-3 1 1 61.18 66.52 13.67 o
-2 1 1 4119.40 3942.42 41.36 o
-1 1 1 19.03 29.22 2.05 o
0 1 1 871.79 595.11 34.08 o
1 1 1 90.25 132.86 3.50 o
2 1 1 2069.71 1779.39 73.09 o
3 1 1 0.66 2.72 3.37 o
4 1 1 204.81 205.74 26.59 o
-4 2 1 191.88 213.19 28.60 o
-3 2 1 3.09 3.62 4.88 o
-2 2 1 19.52 14.38 4.29 o
-1 2 1 12883.06 13001.98 111.53 o
0 2 1 1355.63 1421.34 24.27 o
1 2 1 2697.83 3037.55 37.54 o
2 2 1 25.56 24.76 2.69 o
3 2 1 1590.94 1565.87 62.74 o
4 2 1 307.15 315.90 33.24 o
-4 3 1 83.08 92.17 19.40 o
-3 3 1 2574.05 2600.16 80.90 o
-2 3 1 2840.76 2941.91 53.67 o
-1 3 1 2618.39 2743.37 28.48 o
0 3 1 887.00 870.26 19.49 o
1 3 1 5296.62 5287.45 35.67 o
2 3 1 2384.80 2378.81 103.06 o
3 3 1 6.93 10.35 4.64 o
4 3 1 9.83 5.83 9.11 o
-4 4 1 323.25 418.32 41.04 o
-3 4 1 1.05 0.48 3.50 o
-2 4 1 3092.38 3198.69 62.88 o
-1 4 1 743.94 749.50 14.10 o
1 4 1 1296.37 1512.81 27.36 o
2 4 1 5814.70 5414.44 52.72 o
3 4 1 305.71 263.48 22.28 o
4 4 1 557.07 511.30 79.76 o
-4 5 1 0.15 23.33 11.91 o
-3 5 1 2197.43 2230.50 48.03 o
-2 5 1 957.18 1100.82 25.58 o
-1 5 1 1570.05 1608.14 19.35 o
0 5 1 115.67 137.77 9.12 o
1 5 1 6336.71 6187.65 49.49 o
2 5 1 0.91 1.78 2.55 o
3 5 1 273.39 270.48 17.69 o
4 5 1 56.87 42.27 9.01 o
-4 6 1 375.27 375.71 38.68 o
-3 6 1 14.93 12.30 4.10 o
-2 6 1 747.41 679.25 16.91 o
-1 6 1 2184.30 2153.27 228.26 o
0 6 1 6104.21 6700.35 129.60 o
1 6 1 16.65 21.14 4.28 o
2 6 1 187.52 181.28 12.42 o
3 6 1 1632.94 1614.24 77.52 o
4 6 1 615.01 508.66 39.90 o
-4 7 1 168.01 150.28 26.75 o
-3 7 1 684.84 624.75 44.99 o
-2 7 1 1838.73 1687.34 53.12 o
-1 7 1 16.85 28.72 4.95 o
0 7 1 213.68 192.85 9.45 o
1 7 1 3770.35 3624.35 79.33 o
2 7 1 965.19 1021.61 30.20 o
3 7 1 297.35 188.34 99.65 o
4 7 1 16.00 5.37 22.65 o
-4 8 1 37.19 51.39 18.36 o
-3 8 1 78.33 73.97 8.41 o
-2 8 1 91.50 93.12 6.99 o
-1 8 1 3178.43 2930.39 109.97 o
0 8 1 792.54 770.78 20.36 o
1 8 1 379.98 382.72 27.25 o
2 8 1 13.07 15.63 7.39 o
3 8 1 640.03 654.95 47.62 o
4 8 1 10.94 32.92 17.94 o
-3 9 1 5.04 1.65 5.97 o
-2 9 1 1934.29 1839.43 48.21 o
-1 9 1 148.21 152.29 11.94 o
0 9 1 2246.58 2167.39 39.38 o
1 9 1 217.44 257.17 13.29 o
2 9 1 3223.62 1583.65 1342.81 o
3 9 1 8.98 17.59 6.60 o
-3 10 1 108.42 59.96 17.00 o
-2 10 1 2.49 7.90 6.34 o
-1 10 1 3434.47 3296.85 57.16 o
0 10 1 252.85 274.16 15.64 o
1 10 1 565.62 652.29 22.26 o
2 10 1 2.15 -3.45 7.83 o
3 10 1 942.07 900.49 32.82 o
-3 11 1 381.45 362.17 39.08 o
-2 11 1 556.60 533.87 18.81 o
-1 11 1 30.82 22.34 5.83 o
0 11 1 1253.77 1336.76 58.02 o
1 11 1 2446.40 2630.15 65.41 o
2 11 1 537.34 251.27 293.31 o
3 11 1 2.06 4.76 8.14 o
-3 12 1 33.58 36.58 16.69 o
-2 12 1 253.80 234.99 13.68 o
-1 12 1 537.37 507.65 29.12 o
0 12 1 2182.11 2447.85 273.77 o
1 12 1 14.67 16.45 5.98 o
2 12 1 599.15 502.82 39.97 o
3 12 1 128.76 128.26 25.28 o
-3 13 1 532.61 467.53 46.32 o
-2 13 1 0.76 2.55 5.92 o
-1 13 1 110.92 106.13 12.66 o
0 13 1 216.22 177.02 28.18 o
1 13 1 1245.68 1328.27 37.04 o
2 13 1 51.17 55.50 15.80 o
-2 14 1 262.96 252.25 31.19 o
-1 14 1 126.79 106.55 12.72 o
0 14 1 378.04 464.40 21.11 o
1 14 1 39.89 45.89 14.54 o
2 14 1 192.31 74.91 92.38 o
-2 15 1 173.87 150.88 26.76 o
-1 15 1 78.00 89.08 28.69 o
0 15 1 29.58 25.40 7.45 o
1 15 1 275.63 395.29 38.70 o
2 15 1 210.06 125.40 23.19 o
-1 16 1 111.86 103.52 20.22 o
0 16 1 358.39 509.20 51.30 o
1 16 1 2.41 -7.96 7.96 o
0 17 1 150.91 161.73 20.47 o
-4 0 2 286.82 373.19 36.68 o
-2 0 2 3002.33 2985.25 44.72 o
0 0 2 24.69 23.24 2.57 o
2 0 2 4090.73 4141.60 70.84 o
4 0 2 58.31 -11.33 11.33 o
-4 1 2 286.79 323.26 25.45 o
-3 1 2 2476.83 2828.84 243.79 o
-2 1 2 23.76 24.64 2.47 o
-1 1 2 2620.72 2398.44 33.61 o
1 1 2 20166.05 22083.51 160.82 o
2 1 2 254.60 249.10 11.44 o
3 1 2 23.42 27.88 5.54 o
4 1 2 60.23 67.10 15.16 o
-4 2 2 96.91 141.45 23.58 o
-3 2 2 9.68 9.27 4.55 o
-2 2 2 2794.48 2401.28 32.59 o
-1 2 2 2368.50 2230.14 31.54 o
0 2 2 3907.01 3909.03 28.25 o
1 2 2 3053.13 3270.12 25.74 o
2 2 2 3559.02 3580.53 37.90 o
3 2 2 578.42 616.24 26.66 o
4 2 2 198.71 195.00 34.47 o
-4 3 2 372.42 372.41 35.24 o
-3 3 2 182.77 205.17 15.32 o
-2 3 2 2069.24 2053.89 27.38 o
-1 3 2 28.56 24.91 3.19 o
1 3 2 444.71 369.43 9.73 o
2 3 2 3896.90 4121.93 38.31 o
3 3 2 0.50 0.21 3.90 o
4 3 2 263.66 263.40 20.07 o
-4 4 2 5.42 8.36 10.64 o
-3 4 2 149.71 159.55 14.87 o
-2 4 2 76.68 74.40 5.35 o
-1 4 2 7672.79 7132.39 53.20 o
0 4 2 490.64 539.19 16.98 o
1 4 2 44.96 42.84 4.30 o
2 4 2 105.70 130.83 11.29 o
3 4 2 2912.31 3425.63 454.84 o
4 4 2 68.91 68.40 11.93 o
-4 5 2 565.90 588.96 48.81 o
-3 5 2 116.33 140.57 13.90 o
-2 5 2 83.99 67.90 4.82 o
-1 5 2 269.20 307.46 7.66 o
0 5 2 6549.86 7364.18 52.60 o
1 5 2 609.82 676.69 20.54 o
2 5 2 441.27 377.69 17.13 o
3 5 2 165.89 166.99 14.39 o
4 5 2 351.41 321.41 22.94 o
-4 6 2 108.14 134.69 26.02 o
-3 6 2 90.67 71.12 10.39 o
-2 6 2 284.55 276.23 9.44 o
-1 6 2 4718.51 4343.14 204.89 o
0 6 2 1302.57 1368.34 56.35 o
1 6 2 428.37 429.36 30.41 o
2 6 2 484.55 504.71 21.74 o
3 6 2 647.40 713.33 29.68 o
4 6 2 304.23 257.06 20.40 o
-4 7 2 58.34 84.26 20.53 o
-3 7 2 654.73 693.67 30.88 o
-2 7 2 178.30 177.73 14.89 o
-1 7 2 1150.75 1174.13 54.49 o
0 7 2 3612.70 3877.14 93.98 o
1 7 2 2813.31 2704.10 63.62 o
2 7 2 200.14 200.69 14.47 o
3 7 2 317.31 313.88 19.28 o
4 7 2 165.78 160.34 33.20 o
-4 8 2 104.03 117.08 26.01 o
-3 8 2 248.14 229.61 24.23 o
-2 8 2 2043.31 1895.88 26.58 o
-1 8 2 235.95 186.58 12.66 o
0 8 2 388.01 332.19 13.68 o
1 8 2 36.18 28.69 8.20 o
2 8 2 2331.72 2293.70 49.00 o
3 8 2 18.63 19.86 6.53 o
4 8 2 26.23 19.21 7.86 o
-3 9 2 591.93 525.94 38.91 o
-2 9 2 35.39 38.28 4.42 o
-1 9 2 428.48 420.79 19.87 o
0 9 2 140.06 162.21 9.00 o
1 9 2 3793.73 4033.88 90.83 o
2 9 2 93.82 98.96 11.11 o
3 9 2 6.04 12.78 6.32 o
-3 10 2 1.94 -0.78 5.58 o
-2 10 2 1132.29 1045.62 31.55 o
-1 10 2 59.88 73.70 9.17 o
0 10 2 843.48 853.83 21.55 o
1 10 2 344.70 387.87 29.29 o
2 10 2 370.66 397.43 21.78 o
3 10 2 7.49 30.85 32.94 o
-3 11 2 359.11 316.59 23.93 o
-2 11 2 29.50 30.25 4.68 o
-1 11 2 204.79 218.92 16.89 o
0 11 2 758.30 858.82 29.22 o
1 11 2 1400.37 1683.75 64.68 o
2 11 2 364.08 338.95 21.04 o
3 11 2 12.71 10.80 13.08 o
-3 12 2 1.72 1.96 6.09 o
-2 12 2 608.77 563.71 29.61 o
-1 12 2 1304.84 1137.90 36.90 o
0 12 2 433.06 471.33 23.22 o
1 12 2 43.34 43.91 8.02 o
2 12 2 521.68 499.42 41.10 o
3 12 2 316.15 136.72 172.71 o
-3 13 2 28.25 30.50 13.69 o
-2 13 2 212.82 180.88 18.14 o
-1 13 2 11.40 20.36 7.10 o
0 13 2 1525.24 1810.97 86.71 o
1 13 2 12.34 20.66 6.55 o
2 13 2 138.75 156.92 32.92 o
-2 14 2 0.50 5.63 6.95 o
-1 14 2 1611.01 1444.05 52.02 o
0 14 2 145.92 147.58 15.27 o
1 14 2 256.60 300.48 30.81 o
2 14 2 1.64 -0.74 6.90 o
-2 15 2 60.70 43.40 15.04 o
-1 15 2 19.79 18.91 7.46 o
0 15 2 694.38 871.40 39.17 o
1 15 2 100.77 133.92 16.59 o
2 15 2 124.79 142.77 17.10 o
-1 16 2 145.54 160.00 17.39 o
0 16 2 101.09 123.46 13.41 o
1 16 2 13.13 22.54 25.04 o
-3 0 3 1100.58 1210.29 62.74 o
-1 0 3 3981.57 3633.50 95.20 o
1 0 3 3262.96 3390.43 87.22 o
3 0 3 965.39 1388.32 470.95 o
-4 1 3 550.07 687.52 36.66 o
-3 1 3 217.11 236.95 11.04 o
-2 1 3 232.02 275.25 9.07 o
-1 1 3 2429.30 2390.66 26.13 o
0 1 3 10223.92 10497.99 90.28 o
1 1 3 901.61 933.60 21.31 o
2 1 3 0.69 7.17 2.03 o
3 1 3 87.96 99.53 9.36 o
4 1 3 631.53 614.52 56.27 o
-4 2 3 0.07 9.12 11.44 o
-3 2 3 992.30 1074.97 45.58 o
-2 2 3 1441.83 1389.52 23.05 o
-1 2 3 3952.35 3873.78 53.02 o
0 2 3 45.15 41.71 2.47 o
1 2 3 2624.91 2779.76 29.90 o
2 2 3 1916.84 1880.03 34.45 o
3 2 3 386.12 383.51 17.80 o
4 2 3 13.39 6.37 7.29 o
-4 3 3 87.97 114.58 21.81 o
-3 3 3 119.15 108.13 12.07 o
-2 3 3 9.66 10.91 1.92 o
-1 3 3 2045.97 1878.62 33.08 o
0 3 3 2570.46 2589.75 43.36 o
1 3 3 1915.19 1862.45 43.85 o
2 3 3 303.80 283.34 10.22 o
3 3 3 653.79 872.12 52.17 o
4 3 3 180.30 87.85 81.64 o
-4 4 3 8.74 -8.80 8.80 o
-3 4 3 153.41 149.41 9.14 o
-2 4 3 5510.59 5342.70 37.30 o
-1 4 3 235.24 230.97 12.39 o
0 4 3 18.53 24.45 3.20 o
1 4 3 25.39 17.47 4.21 o
2 4 3 2098.44 2015.85 27.34 o
3 4 3 82.14 81.51 17.37 o
4 4 3 10.53 11.60 16.59 o
-4 5 3 19.69 42.83 16.59 o
-3 5 3 1044.20 988.37 101.89 o
-2 5 3 33.03 37.93 6.43 o
-1 5 3 7026.12 7213.94 102.37 o
0 5 3 111.50 119.23 7.33 o
1 5 3 2180.51 2010.03 37.44 o
2 5 3 245.87 269.33 14.65 o
3 5 3 1649.58 1627.23 44.76 o
4 5 3 1.03 0.03 8.56 o
-4 6 3 79.43 70.75 18.05 o
-3 6 3 157.88 134.39 13.25 o
-2 6 3 3368.11 3178.14 155.34 o
-1 6 3 533.14 548.62 16.72 o
0 6 3 405.06 479.62 24.81 o
1 6 3 78.91 56.90 7.15 o
2 6 3 3242.48 3479.90 60.02 o
3 6 3 8.22 7.41 4.25 o
4 6 3 62.75 44.73 10.10 o
-4 7 3 332.63 330.88 37.86 o
-3 7 3 200.66 167.02 15.30 o
-2 7 3 0.88 2.92 4.75 o
-1 7 3 190.07 165.31 5.99 o
0 7 3 4904.52 5140.65 75.47 o
1 7 3 1848.70 2018.44 42.02 o
2 7 3 6.36 13.00 5.72 o
3 7 3 91.97 79.82 10.84 o
4 7 3 656.89 511.59 50.87 o
-4 8 3 3.97 4.07 9.27 o
-3 8 3 1082.11 1046.25 49.11 o
-2 8 3 778.19 807.99 31.70 o
-1 8 3 3923.12 4274.92 34.72 o
0 8 3 237.57 269.94 10.78 o
1 8 3 1805.25 1843.36 42.15 o
2 8 3 942.01 860.49 30.83 o
3 8 3 1279.78 1242.48 57.65 o
-3 9 3 1.76 5.89 5.76 o
-2 9 3 22.27 22.27 6.54 o
-1 9 3 134.53 139.52 24.55 o
0 9 3 2948.84 2931.39 47.78 o
1 9 3 135.97 181.90 20.01 o
2 9 3 3.95 8.13 4.97 o
3 9 3 4.76 4.46 6.20 o
-3 10 3 546.03 582.17 31.73 o
-2 10 3 1010.00 890.11 34.34 o
-1 10 3 1197.69 1151.98 35.78 o
0 10 3 31.35 30.81 9.75 o
1 10 3 2047.83 2397.08 75.19 o
2 10 3 652.52 610.72 28.89 o
3 10 3 198.96 203.12 17.89 o
-3 11 3 437.69 420.55 28.17 o
-2 11 3 22.31 34.87 8.73 o
-1 11 3 449.51 430.05 22.69 o
0 11 3 1647.00 1806.85 45.03 o
1 11 3 158.93 172.61 14.99 o
2 11 3 52.11 48.78 9.14 o
3 11 3 143.39 108.79 14.22 o
-3 12 3 113.99 93.53 13.98 o
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-1 12 3 18.46 20.64 6.30 o
0 12 3 2.38 13.62 11.65 o
1 12 3 59.13 62.55 9.87 o
2 12 3 595.50 567.49 36.36 o
3 12 3 92.30 82.41 13.10 o
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0 14 3 0.09 1.73 5.46 o
1 14 3 0.32 1.73 6.39 o
2 14 3 585.27 628.69 33.35 o
-2 15 3 19.49 21.05 8.43 o
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1 15 3 265.38 390.94 33.68 o
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2 0 4 2939.10 3208.94 43.09 o
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-4 1 4 214.26 222.05 22.22 o
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-2 1 4 17.99 22.62 3.35 o
-1 1 4 7888.06 7610.21 52.37 o
0 1 4 4365.59 4665.19 32.29 o
1 1 4 430.42 459.70 11.57 o
2 1 4 358.01 369.40 11.86 o
3 1 4 1407.70 1527.46 35.51 o
4 1 4 7.83 15.45 8.10 o
-4 2 4 262.78 303.04 33.79 o
-3 2 4 902.64 829.64 26.70 o
-2 2 4 2352.23 2418.93 48.17 o
-1 2 4 632.00 600.47 20.51 o
0 2 4 2323.41 2342.07 25.48 o
1 2 4 2446.50 2594.72 47.65 o
2 2 4 3110.93 3086.91 30.67 o
3 2 4 157.40 148.27 14.70 o
4 2 4 105.21 122.91 22.79 o
-4 3 4 347.74 383.09 28.76 o
-3 3 4 70.22 66.45 7.13 o
-2 3 4 1759.14 1909.67 44.63 o
-1 3 4 1097.35 883.41 13.06 o
0 3 4 2696.97 2518.03 51.37 o
1 3 4 108.72 116.10 6.38 o
2 3 4 544.74 496.58 18.09 o
3 3 4 578.23 570.53 22.05 o
4 3 4 351.82 357.06 36.36 o
-4 4 4 2.04 -4.03 5.60 o
-3 4 4 2186.35 2212.82 63.05 o
-2 4 4 72.08 82.11 6.25 o
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0 4 4 924.78 957.42 19.15 o
1 4 4 8991.49 8976.26 138.13 o
2 4 4 1.29 3.73 2.03 o
3 4 4 150.36 142.80 23.89 o
4 4 4 19.85 43.17 15.58 o
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0 5 4 6982.50 7057.04 61.26 o
1 5 4 110.66 154.84 16.79 o
2 5 4 1147.87 1193.61 27.66 o
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