#------------------------------------------------------------------------------
#$Date: 2024-09-04 05:01:42 +0300 (Wed, 04 Sep 2024) $
#$Revision: 294357 $
#$URL: file:///home/coder/svn-repositories/cod/hkl/2/31/25/2312598.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_2312598
_cell_angle_alpha                90.000
_cell_angle_beta                 94.409
_cell_angle_gamma                90.000
_cell_length_a                   10.7680
_cell_length_b                   5.0511
_cell_length_c                   29.3340
_exptl_crystal_F_000             912.00
_reflns_d_resolution_high        0.7678
_cod_data_source_file            op30312sup3.hkl
_cod_data_source_block           2
_shelx_title                     ' P21/n'
_shelx_refln_list_code           4
_shelx_f_calc_maximum            269.15
_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 72440.74 64933.25 2229.19 o
4 0 0 5761.29 5777.75 425.15 o
6 0 0 345.64 313.84 29.56 o
8 0 0 92.30 123.68 33.82 o
10 0 0 1016.81 1163.12 90.82 o
12 0 0 1217.06 1299.46 110.66 o
1 1 0 10118.25 9035.17 224.23 o
2 1 0 4432.62 4539.12 105.58 o
3 1 0 128.38 126.34 12.03 o
4 1 0 6.99 21.70 7.28 o
5 1 0 273.32 345.02 19.16 o
6 1 0 3057.92 3145.83 78.70 o
7 1 0 795.45 835.19 46.21 o
8 1 0 351.57 345.23 48.11 o
9 1 0 290.85 303.00 30.78 o
10 1 0 509.08 628.22 57.43 o
11 1 0 443.46 535.62 49.00 o
12 1 0 4.34 8.88 27.02 o
13 1 0 156.44 172.23 45.96 o
0 2 0 14418.44 14986.26 430.61 o
1 2 0 1.24 -0.87 5.21 o
2 2 0 1317.83 1271.57 41.95 o
3 2 0 1470.30 1355.52 37.53 o
4 2 0 20.79 13.48 9.78 o
5 2 0 5092.12 5127.66 116.95 o
6 2 0 133.33 149.13 19.37 o
7 2 0 999.77 939.44 40.16 o
8 2 0 239.88 235.82 22.26 o
9 2 0 254.10 223.49 25.97 o
10 2 0 174.27 158.73 25.19 o
11 2 0 221.76 152.51 31.56 o
12 2 0 29.70 61.62 35.36 o
13 2 0 72.84 78.14 39.50 o
1 3 0 355.23 352.41 18.65 o
2 3 0 2939.75 3221.53 76.74 o
3 3 0 1061.64 1042.41 37.45 o
4 3 0 1011.06 1204.45 38.84 o
5 3 0 262.85 314.87 29.01 o
6 3 0 5942.53 5881.58 150.27 o
7 3 0 5.78 -2.16 12.80 o
8 3 0 1218.06 1191.32 54.66 o
9 3 0 4.52 -5.19 21.17 o
10 3 0 677.88 770.25 63.98 o
11 3 0 24.37 47.42 35.71 o
12 3 0 3.30 -22.42 42.79 o
0 4 0 11206.98 11317.92 604.86 o
1 4 0 14.52 4.69 16.78 o
2 4 0 1607.23 1584.56 65.48 o
3 4 0 265.48 249.16 32.15 o
4 4 0 1019.13 977.58 48.72 o
5 4 0 1175.63 1055.23 60.95 o
6 4 0 53.16 54.90 23.72 o
7 4 0 703.06 633.25 49.83 o
8 4 0 7.56 12.53 29.42 o
9 4 0 338.04 282.97 42.97 o
10 4 0 68.68 -8.81 49.88 o
11 4 0 43.21 12.98 57.01 o
1 5 0 2623.84 2728.58 271.15 o
2 5 0 9.43 -25.90 34.98 o
3 5 0 1258.57 1172.48 138.91 o
4 5 0 1.11 -0.99 34.80 o
5 5 0 375.24 298.17 63.02 o
6 5 0 148.22 156.94 53.59 o
7 5 0 0.02 -31.05 42.25 o
8 5 0 10.86 10.49 50.81 o
9 5 0 153.13 214.52 116.59 o
0 6 0 868.91 979.94 133.24 o
1 6 0 45.25 108.38 48.85 o
2 6 0 259.09 340.43 71.03 o
3 6 0 215.70 180.32 69.89 o
4 6 0 97.78 67.25 61.15 o
5 6 0 97.58 156.00 69.32 o
-13 0 1 29.37 12.47 39.55 o
-11 0 1 123.00 100.70 30.52 o
-9 0 1 892.52 1034.75 98.48 o
-7 0 1 779.72 820.87 47.66 o
-5 0 1 12037.71 11636.72 345.11 o
-3 0 1 3058.64 2905.86 93.83 o
-1 0 1 412.34 330.90 27.89 o
1 0 1 2656.64 1972.20 73.02 o
3 0 1 15242.34 14553.43 418.45 o
5 0 1 31318.43 29270.12 1023.80 o
7 0 1 2294.93 2058.97 109.74 o
9 0 1 1342.56 1369.03 86.82 o
11 0 1 178.95 178.60 46.26 o
13 0 1 5.20 5.66 36.74 o
-13 1 1 18.30 27.55 32.72 o
-12 1 1 297.71 277.93 42.15 o
-11 1 1 318.88 252.93 37.66 o
-10 1 1 29.57 13.96 17.32 o
-9 1 1 168.43 138.12 20.51 o
-8 1 1 388.47 440.41 29.60 o
-7 1 1 1.53 -3.86 10.26 o
-6 1 1 8120.94 8474.04 184.74 o
-5 1 1 239.35 224.17 16.67 o
-4 1 1 4837.54 5212.00 114.34 o
-3 1 1 1378.74 1299.89 34.47 o
-2 1 1 8506.42 8473.29 173.89 o
-1 1 1 2643.53 2348.10 51.26 o
0 1 1 0.51 1.58 3.67 o
1 1 1 3717.07 3398.94 79.13 o
2 1 1 184.94 210.03 11.18 o
3 1 1 1980.89 1977.18 52.88 o
4 1 1 13230.51 13643.16 308.20 o
5 1 1 130.38 119.09 14.84 o
6 1 1 3710.94 3854.79 102.67 o
7 1 1 122.61 107.39 20.36 o
8 1 1 780.90 833.68 36.94 o
9 1 1 255.40 237.55 25.83 o
10 1 1 649.01 679.81 53.08 o
11 1 1 1211.64 1051.77 68.16 o
12 1 1 74.84 46.13 30.59 o
13 1 1 127.62 152.67 55.89 o
-13 2 1 19.98 77.39 41.81 o
-12 2 1 628.46 627.45 84.99 o
-11 2 1 32.98 39.87 26.38 o
-10 2 1 1273.35 1286.44 57.27 o
-9 2 1 3.43 9.40 17.40 o
-8 2 1 2070.70 1973.16 79.55 o
-7 2 1 40.88 35.88 14.72 o
-6 2 1 2639.48 2643.97 69.86 o
-5 2 1 217.47 232.57 21.26 o
-4 2 1 873.36 849.24 29.01 o
-3 2 1 297.88 272.08 17.53 o
-2 2 1 3288.57 3030.99 75.47 o
-1 2 1 2.32 4.72 5.28 o
0 2 1 6008.56 5964.47 126.25 o
1 2 1 223.26 255.17 13.32 o
2 2 1 2515.05 2536.89 59.72 o
3 2 1 1334.55 1447.48 43.41 o
4 2 1 2363.42 2507.11 62.68 o
5 2 1 2682.85 2816.06 70.95 o
6 2 1 386.46 386.39 26.06 o
7 2 1 120.77 132.18 17.60 o
8 2 1 112.27 124.71 19.45 o
9 2 1 24.68 24.34 15.09 o
10 2 1 284.13 295.09 40.59 o
11 2 1 2.31 -23.57 23.57 o
12 2 1 32.47 81.04 45.65 o
13 2 1 15.20 39.82 37.23 o
-12 3 1 154.83 193.23 73.26 o
-11 3 1 647.26 735.95 67.14 o
-10 3 1 6.66 -8.65 28.32 o
-9 3 1 231.81 229.34 31.39 o
-8 3 1 51.26 46.65 22.08 o
-7 3 1 26.90 23.95 14.62 o
-6 3 1 278.28 267.69 22.50 o
-5 3 1 404.04 373.35 23.84 o
-4 3 1 139.50 164.53 15.79 o
-3 3 1 1467.17 1356.91 43.96 o
-2 3 1 0.67 1.66 7.80 o
-1 3 1 3686.25 3509.35 81.67 o
0 3 1 4486.32 4827.31 107.80 o
1 3 1 3296.11 3257.40 76.83 o
2 3 1 29.71 8.52 8.62 o
3 3 1 1284.30 1172.63 36.84 o
4 3 1 81.76 82.94 13.73 o
5 3 1 308.16 284.44 29.78 o
6 3 1 821.49 801.43 34.84 o
7 3 1 242.34 281.81 29.09 o
8 3 1 1556.03 1399.34 54.66 o
9 3 1 707.83 653.95 46.04 o
10 3 1 45.05 22.13 33.94 o
11 3 1 1184.85 1101.96 115.54 o
12 3 1 65.54 27.08 44.25 o
-11 4 1 2.18 31.85 58.68 o
-10 4 1 369.11 276.86 63.12 o
-9 4 1 191.78 259.35 43.23 o
-8 4 1 7.23 25.85 28.23 o
-7 4 1 417.23 412.94 42.57 o
-6 4 1 2005.32 1697.76 93.54 o
-5 4 1 1276.85 1176.07 56.23 o
-4 4 1 3072.96 2867.53 111.66 o
-3 4 1 273.24 261.97 33.79 o
-2 4 1 1319.48 1313.22 93.37 o
-1 4 1 0.47 4.79 15.63 o
0 4 1 1572.62 1832.01 131.13 o
1 4 1 230.15 267.22 32.37 o
2 4 1 642.49 672.15 99.27 o
3 4 1 915.27 889.79 53.01 o
4 4 1 51.40 47.58 18.70 o
5 4 1 2049.74 2026.25 127.55 o
6 4 1 374.95 320.81 35.37 o
7 4 1 945.62 887.30 62.48 o
8 4 1 29.48 11.71 28.21 o
9 4 1 712.28 730.07 75.36 o
10 4 1 15.29 -10.32 47.76 o
11 4 1 61.89 50.21 59.99 o
-9 5 1 0.20 15.60 57.90 o
-8 5 1 518.26 609.57 88.50 o
-7 5 1 135.15 170.86 60.63 o
-6 5 1 1018.55 1225.44 111.82 o
-5 5 1 184.75 60.95 76.28 o
-4 5 1 565.87 478.18 77.28 o
-3 5 1 34.24 5.47 38.86 o
-2 5 1 1197.48 1087.53 86.37 o
-1 5 1 137.58 116.18 42.00 o
0 5 1 272.15 253.47 51.30 o
1 5 1 23.57 41.02 38.15 o
2 5 1 10.60 24.52 36.00 o
3 5 1 8.16 16.00 37.62 o
4 5 1 1263.06 1273.51 147.23 o
5 5 1 137.46 102.34 56.63 o
6 5 1 931.52 1163.49 132.24 o
7 5 1 62.11 11.38 48.74 o
8 5 1 633.77 688.44 129.25 o
9 5 1 0.02 11.99 107.93 o
-5 6 1 298.67 201.97 70.59 o
-4 6 1 4.54 8.98 57.62 o
-3 6 1 194.39 248.20 69.43 o
-2 6 1 459.56 428.78 154.20 o
-1 6 1 25.62 111.43 47.67 o
0 6 1 1234.74 1314.15 118.92 o
1 6 1 27.32 37.97 44.64 o
2 6 1 1166.24 1060.52 104.00 o
3 6 1 157.29 182.15 68.40 o
4 6 1 399.00 224.66 139.21 o
5 6 1 509.94 581.72 91.82 o
-14 0 2 42.78 45.97 69.29 o
-12 0 2 66.93 46.59 40.04 o
-10 0 2 10.09 17.05 22.09 o
-8 0 2 935.66 1069.91 57.37 o
-6 0 2 1975.36 2033.00 79.68 o
-4 0 2 6501.38 6786.05 206.64 o
-2 0 2 34.79 47.98 10.37 o
2 0 2 13843.40 14294.81 499.78 o
4 0 2 29320.62 28539.87 1355.82 o
6 0 2 5685.55 6539.21 313.09 o
8 0 2 1342.36 1481.49 69.22 o
10 0 2 6.33 27.87 27.11 o
12 0 2 5.17 17.48 33.13 o
-13 1 2 3.69 7.87 28.13 o
-12 1 2 100.95 52.28 28.08 o
-11 1 2 62.54 56.47 21.40 o
-10 1 2 401.44 417.29 32.12 o
-9 1 2 294.97 346.03 28.22 o
-8 1 2 1256.13 1322.49 47.34 o
-7 1 2 1.73 -6.77 10.32 o
-6 1 2 3852.89 4111.54 107.35 o
-5 1 2 844.50 707.39 26.91 o
-4 1 2 8747.85 9776.26 204.62 o
-3 1 2 52.33 67.01 16.76 o
-2 1 2 9857.48 9854.51 201.22 o
-1 1 2 6181.49 5635.60 127.91 o
0 1 2 8931.20 9515.92 236.56 o
1 1 2 10142.79 9259.12 187.96 o
2 1 2 408.47 478.21 20.62 o
3 1 2 852.90 846.45 25.35 o
4 1 2 189.24 146.18 13.46 o
5 1 2 473.65 542.21 30.39 o
6 1 2 4915.84 5332.67 134.18 o
7 1 2 445.96 472.74 29.76 o
8 1 2 603.24 575.16 62.11 o
9 1 2 2219.08 2255.85 103.41 o
10 1 2 368.70 327.97 38.29 o
11 1 2 905.37 1007.66 67.29 o
12 1 2 330.40 310.98 44.54 o
13 1 2 33.15 52.20 32.70 o
-13 2 2 16.55 -23.86 41.01 o
-12 2 2 77.61 105.99 36.30 o
-11 2 2 415.50 458.39 54.22 o
-10 2 2 97.94 55.82 20.26 o
-9 2 2 507.46 468.03 33.44 o
-8 2 2 246.92 216.42 24.48 o
-7 2 2 1243.35 1201.47 53.92 o
-6 2 2 111.52 137.25 16.06 o
-5 2 2 4341.63 4360.81 111.58 o
-4 2 2 5.97 -1.00 6.68 o
-3 2 2 4.30 3.83 6.01 o
-2 2 2 2070.00 2107.58 50.79 o
-1 2 2 126.29 121.79 17.68 o
0 2 2 5326.64 5464.76 115.80 o
1 2 2 522.54 445.31 16.85 o
2 2 2 954.67 1105.08 34.52 o
3 2 2 2373.10 2282.93 61.73 o
4 2 2 1588.97 1934.11 54.62 o
5 2 2 4930.92 5124.47 116.92 o
6 2 2 553.39 543.67 40.32 o
7 2 2 1549.89 1526.50 55.68 o
8 2 2 49.25 22.85 14.42 o
9 2 2 1646.61 1573.61 56.61 o
10 2 2 206.37 257.86 34.28 o
11 2 2 25.58 -11.89 26.91 o
12 2 2 119.98 177.14 39.45 o
13 2 2 0.95 15.19 34.43 o
-12 3 2 288.49 236.12 74.27 o
-11 3 2 30.95 0.05 47.57 o
-10 3 2 478.51 592.51 51.86 o
-9 3 2 102.86 78.84 26.10 o
-8 3 2 95.68 113.62 24.48 o
-7 3 2 76.14 62.24 28.74 o
-6 3 2 1261.18 1275.37 49.69 o
-5 3 2 881.34 892.89 51.94 o
-4 3 2 4243.54 4359.34 102.03 o
-3 3 2 1582.76 1564.75 45.58 o
-2 3 2 26.17 29.94 8.63 o
-1 3 2 497.39 525.24 22.79 o
0 3 2 3.57 4.90 7.33 o
1 3 2 327.98 338.26 18.57 o
2 3 2 23.14 26.69 9.53 o
3 3 2 665.02 665.39 27.26 o
4 3 2 111.00 105.22 18.77 o
5 3 2 72.29 42.30 14.50 o
6 3 2 3317.64 3414.25 87.97 o
7 3 2 18.94 10.15 13.67 o
8 3 2 1026.82 964.57 45.43 o
9 3 2 59.38 39.88 29.56 o
10 3 2 342.42 374.92 48.24 o
11 3 2 145.46 195.94 51.58 o
12 3 2 66.67 130.24 50.39 o
-11 4 2 18.06 57.30 59.25 o
-10 4 2 224.82 242.24 55.19 o
-9 4 2 79.96 100.77 37.37 o
-8 4 2 43.23 7.06 28.06 o
-7 4 2 676.24 617.64 79.94 o
-6 4 2 338.87 369.02 38.55 o
-5 4 2 1315.99 1340.08 61.20 o
-4 4 2 1834.85 1786.97 91.15 o
-3 4 2 120.76 48.91 17.85 o
-2 4 2 824.32 780.43 41.74 o
-1 4 2 0.01 11.88 13.83 o
0 4 2 794.00 742.93 40.59 o
1 4 2 21.80 36.36 22.05 o
2 4 2 804.28 800.60 52.64 o
3 4 2 76.76 99.32 40.19 o
4 4 2 973.11 933.98 49.16 o
5 4 2 429.72 439.02 44.57 o
6 4 2 547.32 491.10 47.44 o
7 4 2 233.79 272.35 34.82 o
8 4 2 224.90 277.20 38.15 o
9 4 2 382.96 339.92 57.74 o
10 4 2 32.10 82.24 53.87 o
11 4 2 155.10 344.37 121.92 o
-9 5 2 0.63 24.11 52.60 o
-8 5 2 35.57 72.53 58.03 o
-7 5 2 0.73 0.05 47.50 o
-6 5 2 1.75 14.47 41.64 o
-5 5 2 510.16 465.24 69.23 o
-4 5 2 77.37 57.18 41.77 o
-3 5 2 997.53 917.35 87.56 o
-2 5 2 1249.54 1334.40 164.89 o
-1 5 2 2015.16 1982.98 217.19 o
0 5 2 1024.65 794.73 111.92 o
1 5 2 1961.37 1759.95 153.23 o
2 5 2 52.27 71.65 39.75 o
3 5 2 1034.79 991.67 164.19 o
4 5 2 4.04 -6.25 38.69 o
5 5 2 100.78 17.34 37.92 o
6 5 2 148.87 174.71 56.15 o
7 5 2 1.24 -28.52 48.50 o
8 5 2 107.29 105.83 67.15 o
9 5 2 269.18 250.50 125.92 o
-5 6 2 41.27 33.59 63.58 o
-4 6 2 95.57 52.41 60.59 o
-3 6 2 13.40 -51.70 51.70 o
-2 6 2 390.77 349.93 64.53 o
-1 6 2 1.60 45.77 42.89 o
0 6 2 207.26 431.64 91.94 o
1 6 2 60.31 45.74 46.79 o
2 6 2 3.86 -1.09 55.99 o
3 6 2 329.84 331.44 84.58 o
4 6 2 7.79 -5.42 56.02 o
5 6 2 336.59 369.50 83.76 o
-13 0 3 184.11 205.35 54.63 o
-11 0 3 2258.02 2537.37 112.68 o
-9 0 3 187.86 162.25 30.43 o
-7 0 3 798.19 892.03 49.94 o
-5 0 3 2264.84 2296.14 84.22 o
-3 0 3 278.75 309.70 27.17 o
-1 0 3 1451.00 1198.63 59.88 o
1 0 3 2354.17 2107.20 79.38 o
3 0 3 22300.91 21610.93 614.95 o
5 0 3 26872.25 26528.15 760.59 o
7 0 3 5720.15 6270.25 244.44 o
9 0 3 2668.90 2813.80 137.08 o
11 0 3 749.62 768.16 83.15 o
13 0 3 0.19 -26.98 39.79 o
-13 1 3 189.81 202.75 37.97 o
-12 1 3 35.41 17.83 24.46 o
-11 1 3 42.47 47.27 21.41 o
-10 1 3 809.38 864.11 45.22 o
-9 1 3 16.57 15.75 14.62 o
-8 1 3 10.85 4.59 12.42 o
-7 1 3 38.76 42.06 12.78 o
-6 1 3 55.32 24.18 9.48 o
-5 1 3 1155.78 1029.47 36.77 o
-4 1 3 82.72 119.58 18.72 o
-3 1 3 1300.69 1261.51 37.23 o
-2 1 3 33577.71 34351.54 684.76 o
-1 1 3 4442.00 3982.50 92.49 o
0 1 3 260.76 232.42 14.81 o
1 1 3 3657.15 3620.93 84.41 o
2 1 3 1165.92 1157.41 36.66 o
3 1 3 1199.43 1130.21 34.38 o
4 1 3 5404.25 5208.87 144.61 o
5 1 3 29.76 42.30 9.39 o
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7 1 3 2.72 -8.09 9.21 o
8 1 3 73.90 61.48 14.70 o
9 1 3 59.87 60.96 19.64 o
10 1 3 238.91 228.97 33.28 o
11 1 3 181.79 189.33 33.80 o
12 1 3 126.30 187.76 38.38 o
13 1 3 101.35 72.21 32.62 o
-13 2 3 6.55 -28.60 43.53 o
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-11 2 3 199.75 158.79 28.51 o
-10 2 3 101.68 88.43 22.09 o
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-8 2 3 259.03 279.44 24.71 o
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-6 2 3 1545.58 1477.18 77.26 o
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-4 2 3 16.66 21.03 7.90 o
-3 2 3 50.83 59.25 11.63 o
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0 2 3 23757.40 24668.26 495.07 o
1 2 3 500.84 579.51 19.66 o
2 2 3 6384.72 7007.47 148.33 o
3 2 3 2775.91 2695.52 70.85 o
4 2 3 732.20 716.15 31.13 o
5 2 3 3381.80 3429.72 92.13 o
6 2 3 3.34 -7.43 8.98 o
7 2 3 516.77 533.06 29.41 o
8 2 3 4.91 20.26 13.59 o
9 2 3 119.40 114.06 24.01 o
10 2 3 1491.74 1545.37 106.24 o
11 2 3 3.08 1.07 26.91 o
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13 2 3 26.38 -2.60 37.23 o
-12 3 3 12.85 1.26 52.59 o
-11 3 3 71.53 84.67 39.95 o
-10 3 3 119.02 131.14 37.76 o
-9 3 3 12.25 5.98 20.36 o
-8 3 3 49.22 43.81 22.43 o
-7 3 3 94.89 74.71 21.13 o
-6 3 3 32.24 5.55 13.52 o
-5 3 3 1779.59 1792.12 95.70 o
-4 3 3 1243.52 1246.62 46.21 o
-3 3 3 2151.69 2193.85 56.94 o
-2 3 3 1.36 5.02 7.43 o
-1 3 3 5273.92 5081.04 122.65 o
0 3 3 1514.20 1574.96 42.74 o
1 3 3 3238.43 3338.88 87.06 o
2 3 3 1524.11 1559.60 43.80 o
3 3 3 418.95 433.55 25.44 o
4 3 3 408.48 552.51 35.67 o
5 3 3 20.24 18.78 11.01 o
6 3 3 196.06 192.77 19.62 o
7 3 3 1.91 -12.77 12.77 o
8 3 3 37.07 22.10 17.08 o
9 3 3 254.37 195.68 30.89 o
10 3 3 334.90 183.64 87.39 o
11 3 3 544.49 509.08 67.20 o
12 3 3 97.57 100.56 48.50 o
-11 4 3 183.19 198.77 71.14 o
-10 4 3 39.76 -21.01 37.37 o
-9 4 3 51.58 67.16 35.95 o
-8 4 3 12.03 -13.52 25.04 o
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-5 4 3 235.21 165.46 26.32 o
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-2 4 3 88.18 75.07 18.64 o
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0 4 3 1674.38 1729.76 70.12 o
1 4 3 509.69 528.58 35.41 o
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