#------------------------------------------------------------------------------
#$Date: 2018-01-13 08:02:32 +0200 (Sat, 13 Jan 2018) $
#$Revision: 205165 $
#$URL: file:///home/coder/svn-repositories/cod/hkl/2/24/23/2242312.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_2242312
_cell_angle_alpha                90.000
_cell_angle_beta                 91.341
_cell_angle_gamma                90.000
_cell_length_a                   5.1760
_cell_length_b                   13.9719
_cell_length_c                   9.0674
_exptl_crystal_F_000             580.00
_reflns_d_resolution_high        0.7838
_cod_data_source_file            wm5429Isup2.hkl
_cod_data_source_block           I
_shelx_title                     ' ines111 in P 21/n'
_shelx_refln_list_code           4
_shelx_f_calc_maximum            239.85
_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 57528.77 53493.01 401.78 o
4 0 0 44276.96 41650.04 185.96 o
6 0 0 8971.59 8605.34 219.21 o
1 1 0 0.59 3.93 3.74 o
2 1 0 669.15 657.11 16.84 o
3 1 0 84.42 93.42 7.48 o
4 1 0 691.97 676.11 16.40 o
5 1 0 8.70 6.89 6.50 o
6 1 0 648.72 639.11 21.74 o
0 2 0 5744.71 6135.15 28.89 o
1 2 0 1320.72 1353.83 35.54 o
2 2 0 154.51 103.17 6.28 o
3 2 0 8.48 6.49 4.92 o
4 2 0 1429.14 1346.79 22.82 o
5 2 0 41.55 41.59 4.02 o
6 2 0 84.96 85.88 4.99 o
1 3 0 362.82 410.36 25.28 o
2 3 0 699.37 787.07 56.59 o
3 3 0 8.19 18.90 6.66 o
4 3 0 845.68 842.06 114.49 o
5 3 0 263.10 264.08 17.23 o
6 3 0 152.81 165.20 15.89 o
0 4 0 1615.81 1567.31 29.28 o
1 4 0 15506.78 14955.56 438.61 o
2 4 0 3581.36 3645.30 164.90 o
3 4 0 9379.51 9395.70 766.75 o
4 4 0 355.91 370.24 19.64 o
5 4 0 3199.76 3293.36 196.83 o
6 4 0 768.96 756.69 46.82 o
1 5 0 28.56 42.63 4.38 o
2 5 0 73.82 72.84 4.87 o
3 5 0 178.23 192.79 27.85 o
4 5 0 26.36 32.85 9.60 o
5 5 0 7.59 12.07 13.49 o
6 5 0 9.69 4.68 20.53 o
0 6 0 826.48 1254.36 32.05 o
1 6 0 497.14 547.18 19.08 o
2 6 0 6158.00 6361.74 97.48 o
3 6 0 947.42 950.50 26.25 o
4 6 0 161.78 180.50 25.86 o
5 6 0 168.66 181.54 10.92 o
6 6 0 834.81 884.56 43.27 o
1 7 0 264.31 277.20 24.56 o
2 7 0 779.88 804.76 33.22 o
3 7 0 28.92 34.30 5.24 o
4 7 0 819.31 828.89 66.58 o
5 7 0 117.00 114.42 7.94 o
6 7 0 736.16 783.77 64.42 o
0 8 0 16944.65 17896.11 142.74 o
1 8 0 7620.41 7738.87 78.63 o
2 8 0 16779.77 16529.62 243.92 o
3 8 0 2943.93 2802.85 131.73 o
4 8 0 5861.19 5759.39 308.06 o
5 8 0 1636.24 1719.12 143.98 o
1 9 0 191.06 188.28 11.01 o
2 9 0 25.90 29.78 9.61 o
3 9 0 298.62 285.29 14.58 o
4 9 0 105.09 105.63 7.45 o
5 9 0 21.95 23.88 12.07 o
0 10 0 151.82 177.65 14.35 o
1 10 0 282.95 262.62 15.11 o
2 10 0 59.12 63.33 5.26 o
3 10 0 11.11 17.94 5.52 o
4 10 0 2.96 8.91 12.34 o
5 10 0 218.75 218.54 10.54 o
1 11 0 2.42 9.05 9.91 o
2 11 0 55.65 61.69 15.21 o
3 11 0 127.37 110.94 13.99 o
4 11 0 12.39 -6.77 12.94 o
5 11 0 60.77 71.60 7.48 o
0 12 0 1512.13 1440.53 51.20 o
1 12 0 2620.86 2525.15 49.44 o
2 12 0 477.19 489.70 34.95 o
3 12 0 1098.10 1083.76 35.91 o
4 12 0 876.86 827.91 34.68 o
1 13 0 38.34 26.62 12.25 o
2 13 0 25.36 94.24 46.76 o
3 13 0 334.70 344.57 19.28 o
4 13 0 7.00 1.53 29.65 o
0 14 0 904.27 894.45 44.41 o
1 14 0 1787.76 1829.72 45.84 o
2 14 0 1068.28 1094.31 37.38 o
3 14 0 1448.92 1522.80 114.07 o
4 14 0 469.06 441.66 64.55 o
1 15 0 85.98 87.90 7.27 o
2 15 0 31.18 35.10 13.23 o
3 15 0 19.12 -14.88 14.88 o
0 16 0 569.53 613.56 43.80 o
1 16 0 371.14 363.67 20.40 o
2 16 0 243.99 248.82 14.01 o
1 17 0 2.14 -1.01 13.41 o
-5 0 1 310.90 327.88 20.44 o
-3 0 1 3429.88 3146.64 41.59 o
-1 0 1 1076.45 1013.82 28.63 o
1 0 1 690.30 589.36 11.67 o
3 0 1 510.83 471.70 16.49 o
5 0 1 181.82 191.79 12.87 o
-6 1 1 203.93 191.94 7.51 o
-5 1 1 21.57 16.79 7.23 o
-4 1 1 1271.68 1166.35 21.71 o
-3 1 1 205.85 184.44 6.37 o
-2 1 1 303.56 325.32 12.71 o
-1 1 1 96.81 113.77 4.11 o
0 1 1 161.19 186.39 4.47 o
1 1 1 207.07 218.12 5.85 o
2 1 1 1071.48 1198.97 20.32 o
3 1 1 281.17 295.30 9.68 o
4 1 1 287.24 287.88 10.26 o
5 1 1 111.07 116.62 4.80 o
6 1 1 15.02 16.79 7.99 o
-6 2 1 188.87 202.67 8.51 o
-5 2 1 370.02 403.45 14.62 o
-4 2 1 1987.52 1895.45 27.63 o
-3 2 1 3267.38 3337.41 100.73 o
-2 2 1 92.41 196.88 7.13 o
-1 2 1 6114.37 6157.27 76.40 o
0 2 1 11023.23 12050.07 344.90 o
1 2 1 5988.07 6099.47 238.82 o
2 2 1 1173.62 971.65 26.80 o
3 2 1 2440.30 2368.61 82.45 o
4 2 1 2920.29 2845.58 40.52 o
5 2 1 565.43 560.71 17.87 o
6 2 1 1818.71 1851.85 34.78 o
-6 3 1 773.71 784.73 58.95 o
-5 3 1 45.31 45.81 9.71 o
-4 3 1 2592.66 2599.32 225.78 o
-3 3 1 0.57 9.03 7.42 o
-2 3 1 2795.89 2677.94 34.06 o
-1 3 1 876.51 817.20 15.75 o
0 3 1 8631.24 9308.20 322.36 o
1 3 1 2255.17 2166.26 178.02 o
2 3 1 2476.41 2395.72 167.94 o
3 3 1 1160.58 984.23 63.65 o
4 3 1 1354.04 1286.00 45.60 o
5 3 1 1606.07 1524.26 82.67 o
6 3 1 150.13 160.08 15.52 o
-6 4 1 290.31 306.20 16.47 o
-5 4 1 1967.38 2011.55 142.06 o
-4 4 1 511.56 486.01 79.98 o
-3 4 1 5020.28 4923.43 268.64 o
-2 4 1 2738.79 2650.17 35.28 o
-1 4 1 10646.01 10488.45 192.10 o
0 4 1 993.39 861.02 16.38 o
1 4 1 8048.98 7882.71 609.47 o
2 4 1 3705.91 3674.99 208.33 o
3 4 1 6080.03 6150.36 644.50 o
4 4 1 1027.77 1058.70 70.19 o
5 4 1 1779.65 1774.40 133.98 o
6 4 1 566.98 601.48 30.56 o
-6 5 1 1540.97 1659.14 93.35 o
-5 5 1 1113.20 1168.40 72.95 o
-4 5 1 2265.07 2275.32 160.29 o
-3 5 1 201.77 196.29 11.58 o
-2 5 1 5077.92 4865.70 53.27 o
-1 5 1 1804.81 1981.30 28.00 o
0 5 1 19172.50 20606.85 389.24 o
1 5 1 794.88 841.29 56.46 o
2 5 1 1965.59 1910.74 115.94 o
3 5 1 418.51 460.64 27.72 o
4 5 1 5894.92 5833.15 323.79 o
5 5 1 660.40 706.13 78.88 o
6 5 1 273.94 291.34 17.61 o
-6 6 1 0.04 16.52 16.42 o
-5 6 1 1186.76 1248.47 52.67 o
-4 6 1 233.33 226.23 12.46 o
-3 6 1 2094.96 1971.92 86.49 o
-2 6 1 91.96 110.55 5.91 o
-1 6 1 6617.93 6698.15 55.32 o
0 6 1 33.41 19.93 6.32 o
1 6 1 6766.92 6923.38 438.36 o
2 6 1 28.01 16.61 7.38 o
3 6 1 3668.79 3553.50 268.59 o
4 6 1 491.72 485.85 50.16 o
5 6 1 1480.97 1478.03 96.53 o
6 6 1 201.48 235.64 14.27 o
-6 7 1 19.74 21.78 24.59 o
-5 7 1 212.45 244.26 19.54 o
-4 7 1 129.82 121.15 6.60 o
-3 7 1 687.44 714.43 24.71 o
-2 7 1 0.97 8.65 8.14 o
-1 7 1 2355.47 2400.17 35.07 o
0 7 1 1776.45 2059.75 61.24 o
1 7 1 1741.24 1801.90 30.58 o
2 7 1 305.50 310.91 30.19 o
3 7 1 1323.67 1422.83 142.37 o
4 7 1 554.22 568.17 84.83 o
5 7 1 826.08 842.03 34.02 o
6 7 1 69.75 83.79 10.76 o
-5 8 1 66.96 65.51 14.70 o
-4 8 1 4203.17 4276.67 183.05 o
-3 8 1 109.04 110.16 6.25 o
-2 8 1 22208.78 22381.45 128.56 o
-1 8 1 150.05 177.23 9.64 o
0 8 1 10220.92 9815.00 74.86 o
1 8 1 3.42 10.81 8.47 o
2 8 1 15939.69 16291.07 934.46 o
3 8 1 821.60 832.53 41.66 o
4 8 1 5220.64 5406.66 349.96 o
5 8 1 4.62 16.44 17.24 o
-5 9 1 47.60 54.43 7.96 o
-4 9 1 725.24 769.76 30.33 o
-3 9 1 69.75 75.83 11.63 o
-2 9 1 2638.37 2647.19 45.14 o
-1 9 1 329.91 340.18 19.98 o
0 9 1 217.92 195.21 14.31 o
1 9 1 244.16 268.41 12.51 o
2 9 1 885.95 950.34 67.47 o
3 9 1 427.73 434.37 61.19 o
4 9 1 15.76 16.04 12.19 o
5 9 1 90.01 92.09 13.15 o
-5 10 1 24.42 23.78 21.23 o
-4 10 1 394.90 380.64 46.81 o
-3 10 1 320.31 333.19 16.52 o
-2 10 1 1938.95 1992.99 41.42 o
-1 10 1 194.72 207.59 12.05 o
0 10 1 1666.40 1720.08 62.63 o
1 10 1 62.15 55.47 6.62 o
2 10 1 1995.30 1996.89 41.50 o
3 10 1 6.89 33.73 9.28 o
4 10 1 1586.66 1660.06 103.11 o
5 10 1 48.94 62.02 8.98 o
-5 11 1 17.24 26.36 26.60 o
-4 11 1 40.46 32.20 19.95 o
-3 11 1 581.97 559.83 35.82 o
-2 11 1 404.30 402.52 20.62 o
-1 11 1 76.29 75.12 5.80 o
0 11 1 100.36 115.66 6.34 o
1 11 1 627.64 645.06 24.91 o
2 11 1 801.91 802.88 41.45 o
3 11 1 9.74 23.06 9.70 o
4 11 1 119.11 114.08 7.32 o
5 11 1 0.13 -19.01 19.01 o
-4 12 1 536.22 530.17 27.51 o
-3 12 1 5343.07 5270.85 78.50 o
-2 12 1 52.86 49.98 12.81 o
-1 12 1 9213.48 9230.09 109.50 o
0 12 1 499.98 541.86 27.36 o
1 12 1 9152.66 9140.54 94.11 o
2 12 1 32.60 34.34 11.63 o
3 12 1 5962.23 5825.43 83.34 o
4 12 1 98.09 107.45 17.77 o
-4 13 1 65.29 71.32 9.07 o
-3 13 1 501.62 497.15 37.56 o
-2 13 1 484.11 529.73 27.97 o
-1 13 1 502.35 513.64 24.83 o
0 13 1 80.80 97.31 22.57 o
1 13 1 118.40 132.39 7.32 o
2 13 1 1184.79 1109.24 36.85 o
3 13 1 16.34 8.39 11.63 o
4 13 1 77.33 71.18 7.50 o
-4 14 1 425.60 400.64 19.62 o
-3 14 1 301.66 305.81 15.01 o
-2 14 1 32.70 28.52 11.88 o
-1 14 1 633.60 654.33 28.64 o
0 14 1 918.46 931.06 40.94 o
1 14 1 126.00 145.49 8.36 o
2 14 1 111.77 117.48 7.74 o
3 14 1 897.76 931.23 36.13 o
4 14 1 186.77 177.83 9.75 o
-3 15 1 886.98 843.56 36.77 o
-2 15 1 421.29 454.48 24.86 o
-1 15 1 608.24 638.17 30.04 o
0 15 1 320.21 347.92 18.68 o
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2 15 1 1812.71 1776.95 88.75 o
3 15 1 278.57 279.59 30.43 o
-2 16 1 1894.96 1897.21 53.32 o
-1 16 1 957.21 1031.75 39.35 o
0 16 1 3327.02 3419.11 67.63 o
1 16 1 1342.52 1405.94 45.15 o
2 16 1 1928.27 1963.02 55.26 o
-1 17 1 1998.22 1881.57 55.11 o
0 17 1 245.95 231.99 13.30 o
1 17 1 873.39 830.64 44.52 o
-6 0 2 493.51 466.97 31.02 o
-4 0 2 7341.38 6931.31 76.36 o
-2 0 2 5003.26 5050.42 46.53 o
0 0 2 21360.04 23539.07 289.79 o
2 0 2 10489.38 10014.93 63.82 o
4 0 2 1068.22 1119.74 29.97 o
6 0 2 2257.39 2318.02 56.45 o
-6 1 2 589.57 551.96 19.85 o
-5 1 2 456.93 421.63 15.41 o
-4 1 2 4330.97 4042.66 41.32 o
-3 1 2 694.84 678.58 15.17 o
-2 1 2 292.48 220.20 10.36 o
-1 1 2 3316.28 3413.71 57.06 o
0 1 2 4559.70 4684.94 57.03 o
1 1 2 2686.83 2685.43 41.97 o
2 1 2 99.01 72.11 2.85 o
3 1 2 2316.85 2268.73 25.51 o
4 1 2 246.90 260.76 9.31 o
5 1 2 295.16 305.46 11.96 o
6 1 2 28.56 28.83 9.10 o
-6 2 2 26.04 30.13 4.98 o
-5 2 2 1180.91 1187.97 27.09 o
-4 2 2 49.23 56.51 3.96 o
-3 2 2 6407.82 6137.00 74.69 o
-2 2 2 232.78 245.29 8.31 o
-1 2 2 13796.57 14239.73 287.70 o
0 2 2 2360.16 2668.45 61.02 o
1 2 2 15725.83 16065.25 460.83 o
2 2 2 200.41 194.96 6.77 o
3 2 2 9520.17 9055.21 176.92 o
4 2 2 568.35 534.16 15.37 o
5 2 2 4094.78 4058.57 76.43 o
6 2 2 15.95 16.24 7.21 o
-6 3 2 1100.41 1121.89 39.80 o
-5 3 2 439.25 472.88 25.97 o
-4 3 2 1940.87 1941.83 40.65 o
-3 3 2 397.59 394.34 17.17 o
-2 3 2 17354.91 17853.39 620.26 o
-1 3 2 702.07 767.76 29.91 o
0 3 2 1296.64 1138.77 53.79 o
1 3 2 58.23 85.97 4.62 o
2 3 2 17377.85 18559.32 931.95 o
3 3 2 186.25 170.28 8.97 o
4 3 2 20.55 43.25 4.99 o
5 3 2 203.15 205.31 28.10 o
6 3 2 498.10 502.68 27.50 o
-6 4 2 46.46 63.54 11.73 o
-5 4 2 3488.03 3674.78 65.56 o
-4 4 2 183.37 162.70 9.27 o
-3 4 2 7214.17 7102.67 140.33 o
-2 4 2 160.99 202.25 10.33 o
-1 4 2 13611.69 13028.24 240.54 o
0 4 2 1676.80 1809.59 94.80 o
1 4 2 13877.13 13579.02 1022.44 o
2 4 2 35.14 63.82 4.61 o
3 4 2 12222.66 12164.74 939.54 o
4 4 2 396.60 348.21 17.30 o
5 4 2 4893.34 4949.92 113.38 o
6 4 2 18.60 22.12 15.46 o
-6 5 2 197.52 213.39 14.54 o
-5 5 2 279.03 277.92 17.07 o
-4 5 2 4.63 -2.06 8.67 o
-3 5 2 1841.42 1890.03 73.21 o
-2 5 2 1114.12 1052.96 56.87 o
-1 5 2 1717.29 1755.26 27.77 o
0 5 2 70.94 105.89 6.41 o
1 5 2 3257.81 3493.58 222.04 o
2 5 2 1132.28 1170.02 113.19 o
3 5 2 818.19 828.24 69.26 o
4 5 2 114.65 109.10 6.37 o
5 5 2 22.62 26.83 19.89 o
6 5 2 82.79 90.39 15.04 o
-6 6 2 492.80 512.66 25.51 o
-5 6 2 8.01 2.28 14.28 o
-4 6 2 138.26 157.57 9.31 o
-3 6 2 12.49 12.02 8.05 o
-2 6 2 4406.82 4424.15 135.95 o
-1 6 2 2.73 3.55 11.57 o
0 6 2 1882.44 1750.03 102.79 o
1 6 2 1039.97 1127.68 89.01 o
2 6 2 2258.99 2228.17 162.51 o
3 6 2 1.17 5.65 8.24 o
4 6 2 2464.22 2473.22 185.86 o
5 6 2 73.94 61.94 11.24 o
6 6 2 249.69 254.81 13.00 o
-5 7 2 2482.19 2520.22 57.49 o
-4 7 2 63.54 65.99 5.66 o
-3 7 2 1589.86 1562.01 35.61 o
-2 7 2 379.51 383.03 17.71 o
-1 7 2 8206.40 8136.87 67.53 o
0 7 2 425.86 504.61 17.01 o
1 7 2 2709.07 2733.40 95.61 o
2 7 2 514.94 582.29 44.61 o
3 7 2 2831.45 2800.79 226.62 o
4 7 2 419.47 403.49 36.57 o
5 7 2 748.73 775.07 53.88 o
-5 8 2 272.69 288.63 17.54 o
-4 8 2 380.47 369.49 60.19 o
-3 8 2 90.29 89.61 5.56 o
-2 8 2 1020.85 985.82 26.89 o
-1 8 2 321.54 326.27 15.41 o
0 8 2 1911.86 1954.75 34.22 o
1 8 2 288.00 294.88 37.29 o
2 8 2 220.13 198.57 10.97 o
3 8 2 63.11 77.59 7.33 o
4 8 2 614.68 601.39 55.93 o
5 8 2 36.11 24.06 15.31 o
-5 9 2 1020.14 1003.08 53.41 o
-4 9 2 67.75 64.13 6.00 o
-3 9 2 2229.87 2227.45 50.53 o
-2 9 2 964.00 917.33 29.22 o
-1 9 2 1874.26 1837.56 36.23 o
0 9 2 1.34 15.77 7.83 o
1 9 2 1819.13 1817.36 96.43 o
2 9 2 1819.97 1778.01 43.60 o
3 9 2 967.91 1011.43 31.00 o
4 9 2 109.13 120.58 7.23 o
5 9 2 105.09 110.19 8.33 o
-5 10 2 1952.91 2044.89 91.24 o
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-3 10 2 3279.05 3088.42 56.49 o
-2 10 2 5287.44 5265.87 68.04 o
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0 10 2 6040.19 6170.55 178.46 o
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3 10 2 3240.98 3218.77 202.95 o
4 10 2 4333.83 4403.29 203.49 o
5 10 2 2833.16 2947.32 316.29 o
-5 11 2 5.19 13.11 11.81 o
-4 11 2 839.83 862.87 35.37 o
-3 11 2 263.88 236.21 14.10 o
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0 11 2 1939.05 1920.46 40.56 o
1 11 2 866.44 884.09 62.46 o
2 11 2 412.00 384.65 19.23 o
3 11 2 714.71 733.73 52.67 o
4 11 2 98.80 112.73 7.62 o
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-4 12 2 145.73 148.31 9.38 o
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0 12 2 258.91 291.02 15.01 o
1 12 2 161.46 188.56 10.69 o
2 12 2 128.21 136.64 7.74 o
3 12 2 813.88 823.82 32.05 o
4 12 2 244.61 218.22 13.45 o
-4 13 2 1189.27 1168.91 42.23 o
-3 13 2 756.29 692.63 31.47 o
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-1 13 2 59.46 47.95 7.54 o
0 13 2 2711.09 2657.04 78.28 o
1 13 2 89.98 90.77 6.21 o
2 13 2 2505.43 2459.58 85.24 o
3 13 2 6.27 33.85 13.64 o
4 13 2 1044.28 1028.42 41.60 o
-3 14 2 620.10 636.31 58.12 o
-2 14 2 112.42 102.33 7.31 o
-1 14 2 974.37 1021.48 54.20 o
0 14 2 277.71 309.56 35.25 o
1 14 2 993.83 1000.16 97.59 o
2 14 2 276.48 278.75 37.13 o
3 14 2 858.06 871.51 37.22 o
-3 15 2 25.82 55.26 7.05 o
-2 15 2 0.66 -4.90 10.94 o
-1 15 2 54.83 60.81 6.27 o
0 15 2 50.21 47.75 8.06 o
1 15 2 1.41 -6.56 11.95 o
2 15 2 98.49 87.16 19.89 o
3 15 2 10.34 20.46 20.13 o
-2 16 2 963.26 997.68 55.84 o
-1 16 2 56.65 56.01 15.35 o
0 16 2 808.70 800.60 34.80 o
1 16 2 111.29 109.54 7.57 o
2 16 2 1025.62 1005.15 42.77 o
-1 17 2 583.72 615.31 31.85 o
0 17 2 261.91 276.73 16.07 o
1 17 2 485.66 468.05 23.41 o
-5 0 3 202.56 200.59 11.38 o
-3 0 3 95.04 89.61 4.73 o
-1 0 3 791.40 844.88 20.66 o
1 0 3 260.58 364.42 12.48 o
3 0 3 328.09 309.01 15.07 o
5 0 3 458.46 463.00 21.79 o
-6 1 3 19.46 14.79 9.34 o
-5 1 3 2897.51 3014.59 83.14 o
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-2 1 3 433.15 460.93 13.60 o
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0 1 3 1187.32 1350.98 14.44 o
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