#------------------------------------------------------------------------------
#$Date: 2024-12-03 04:53:56 +0200 (Tue, 03 Dec 2024) $
#$Revision: 296191 $
#$URL: file:///home/coder/svn-repositories/cod/hkl/2/31/26/2312698.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_2312698
_cell_angle_alpha                90
_cell_angle_beta                 100.074(2)
_cell_angle_gamma                90
_cell_length_a                   6.6308(2)
_cell_length_b                   12.4415(3)
_cell_length_c                   12.6936(3)
_exptl_crystal_F_000             496
_reflns_d_resolution_high        0.6428
_cod_data_source_file            ra51411sup2.hkl
_cod_data_source_block           1
_shelx_title                     '   '
_shelx_refln_list_code           4
_shelx_f_calc_maximum            129.46
_shelx_f_squared_multiplier      1.000
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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 1204.95 1319.50 31.01 o
4 0 0 4093.35 4036.51 46.18 o
5 0 0 17.48 13.67 1.67 o
6 0 0 967.76 1019.09 14.34 o
7 0 0 2.71 6.00 2.33 <
8 0 0 0.55 1.83 3.00 <
9 0 0 120.43 102.03 6.50 o
2 1 0 224.56 227.39 3.17 o
3 1 0 638.37 641.66 7.00 o
4 1 0 645.46 617.49 6.67 o
5 1 0 3218.25 3215.14 26.84 o
7 1 0 30.01 32.51 2.17 o
8 1 0 61.13 56.85 3.00 o
9 1 0 109.28 119.36 4.83 o
1 2 0 1815.31 1762.11 28.67 o
2 2 0 2266.97 2259.06 25.17 o
4 2 0 1716.32 1720.43 17.34 o
5 2 0 251.61 239.73 4.00 o
7 2 0 24.16 19.17 1.83 o
8 2 0 23.32 25.17 2.50 o
9 2 0 30.12 25.01 4.33 o
1 3 0 5467.09 5429.69 86.35 o
5 3 0 1114.55 1130.12 12.50 o
6 3 0 461.64 443.44 6.33 o
7 3 0 6.86 9.00 1.83 o
8 3 0 10.96 8.00 2.33 o
9 3 0 67.30 76.02 4.67 o
0 4 0 200.75 196.05 3.50 o
1 4 0 3940.41 4070.68 46.18 o
3 4 0 6.88 7.84 1.00 o
4 4 0 361.49 376.76 6.84 o
6 4 0 194.06 186.88 4.67 o
7 4 0 87.88 84.35 3.00 o
8 4 0 82.77 90.36 4.00 o
9 4 0 10.74 10.17 3.83 <
3 5 0 525.87 496.46 6.00 o
4 5 0 319.63 304.91 4.50 o
5 5 0 378.49 362.92 6.84 o
6 5 0 644.41 627.49 8.84 o
8 5 0 10.69 8.50 2.67 o
9 5 0 6.72 3.17 3.83 <
0 6 0 758.83 777.86 14.17 o
1 6 0 3303.39 3322.66 26.84 o
3 6 0 26.21 23.51 1.33 o
5 6 0 487.76 486.62 6.50 o
6 6 0 3.98 6.50 1.67 o
7 6 0 55.64 52.85 3.67 o
8 6 0 36.43 39.84 3.83 o
1 7 0 233.53 226.06 2.83 o
3 7 0 742.05 715.68 7.67 o
4 7 0 667.96 658.50 6.67 o
5 7 0 0.11 1.50 1.00 <
6 7 0 68.61 63.68 3.17 o
7 7 0 59.90 54.51 3.67 o
8 7 0 37.87 38.34 4.00 o
0 8 0 180.31 168.04 3.83 o
1 8 0 325.91 315.41 5.33 o
2 8 0 393.92 394.93 4.33 o
3 8 0 5.97 8.00 1.00 o
5 8 0 20.49 21.67 1.33 o
6 8 0 16.21 14.84 2.83 o
7 8 0 42.75 39.34 3.50 o
8 8 0 62.95 70.02 5.17 o
1 9 0 73.05 71.35 2.50 o
2 9 0 58.17 55.01 1.33 o
4 9 0 52.54 52.35 1.67 o
5 9 0 30.86 27.51 1.50 o
6 9 0 1.62 0.00 2.17 <
7 9 0 11.79 13.00 3.50 o
8 9 0 0.78 2.17 3.50 <
0 10 0 103.22 105.86 3.33 o
1 10 0 120.13 125.03 3.50 o
2 10 0 521.25 511.96 6.33 o
3 10 0 17.06 20.17 1.33 o
4 10 0 6.88 6.67 1.17 o
5 10 0 11.61 10.84 1.33 o
6 10 0 5.81 7.00 1.83 o
7 10 0 25.10 21.01 3.50 o
8 10 0 0.86 0.83 5.00 <
1 11 0 13.91 11.67 1.33 o
2 11 0 174.07 179.04 5.00 o
3 11 0 5.34 6.17 1.17 o
4 11 0 204.09 202.55 3.50 o
5 11 0 6.09 4.67 1.50 o
6 11 0 74.76 70.85 4.00 o
7 11 0 24.16 24.84 3.17 o
0 12 0 7.82 6.33 1.83 o
1 12 0 207.80 207.38 4.17 o
2 12 0 595.32 583.31 9.17 o
3 12 0 43.17 43.84 2.17 o
4 12 0 7.20 6.84 1.67 o
5 12 0 1.44 2.67 2.00 <
6 12 0 17.22 14.50 2.83 o
7 12 0 18.83 19.17 3.83 o
1 13 0 70.59 69.68 2.50 o
2 13 0 32.36 33.34 2.33 o
3 13 0 946.83 936.57 15.84 o
4 13 0 10.09 13.17 3.17 o
5 13 0 5.43 5.67 2.17 <
6 13 0 46.58 43.84 3.67 o
0 14 0 21.73 17.17 3.83 o
1 14 0 55.09 53.85 3.67 o
2 14 0 37.09 29.51 3.17 o
3 14 0 17.80 22.51 3.67 o
4 14 0 7.20 11.00 3.17 o
5 14 0 45.14 45.68 3.83 o
6 14 0 18.24 19.67 4.33 o
1 15 0 104.35 103.53 4.83 o
2 15 0 50.83 52.68 3.83 o
3 15 0 0.18 2.33 4.17 <
4 15 0 1.03 -0.33 3.00 <
5 15 0 34.46 35.68 6.50 o
0 16 0 65.95 47.85 5.50 o
1 16 0 8.22 8.17 2.83 <
2 16 0 39.31 36.18 5.67 o
3 16 0 40.38 42.01 6.33 o
4 16 0 13.54 11.34 4.17 <
1 17 0 42.58 37.84 5.50 o
2 17 0 37.81 36.68 6.17 o
3 17 0 3.07 1.33 4.83 <
4 17 0 44.01 44.68 8.67 o
2 18 0 3.90 5.83 4.67 <
3 18 0 36.21 36.84 9.34 o
-9 1 1 13.28 14.00 4.00 o
-8 1 1 25.31 23.51 2.33 o
-7 1 1 0.01 0.50 1.33 <
-6 1 1 2.63 2.50 1.17 <
-5 1 1 26.10 26.67 1.33 o
-4 1 1 231.63 224.89 3.00 o
-1 1 1 2432.38 2514.63 28.67 o
1 1 1 3621.45 3672.08 33.68 o
2 1 1 2800.32 2828.71 28.84 o
3 1 1 275.21 275.40 4.33 o
5 1 1 237.85 229.22 3.33 o
6 1 1 17.90 18.00 1.17 o
7 1 1 31.46 32.67 2.33 o
8 1 1 23.14 23.01 2.83 o
9 1 1 0.01 2.33 3.00 <
-9 2 1 0.01 0.33 3.50 <
-8 2 1 4.15 3.67 2.33 <
-7 2 1 368.01 368.09 5.00 o
-6 2 1 17.21 16.84 1.50 o
-5 2 1 340.46 335.92 4.17 o
-4 2 1 778.26 819.54 7.84 o
-3 2 1 2941.86 3000.75 28.34 o
-1 2 1 767.07 777.53 10.50 o
3 2 1 2683.20 2775.53 37.34 o
4 2 1 467.97 438.44 5.67 o
6 2 1 150.34 144.70 2.67 o
7 2 1 207.46 212.55 4.83 o
8 2 1 8.44 10.67 2.33 o
9 2 1 0.33 0.17 3.00 <
-9 3 1 39.03 43.01 4.83 o
-8 3 1 193.33 200.55 6.67 o
-7 3 1 34.80 32.67 2.00 o
-6 3 1 361.42 374.93 5.67 o
-5 3 1 10.97 13.34 1.33 o
-3 3 1 885.93 867.22 9.84 o
-2 3 1 8884.93 9165.95 118.20 o
-1 3 1 1629.66 1569.22 25.34 o
0 3 1 1591.02 1652.75 15.50 o
1 3 1 726.09 766.86 8.34 o
2 3 1 9066.69 9462.19 86.52 o
3 3 1 112.47 112.19 2.00 o
5 3 1 94.68 94.19 2.33 o
6 3 1 14.09 10.17 1.83 o
7 3 1 152.88 156.04 3.83 o
8 3 1 69.26 78.69 3.83 o
9 3 1 0.33 -2.50 3.00 <
-9 4 1 17.30 15.84 3.17 o
-8 4 1 0.85 -1.67 3.33 <
-7 4 1 53.11 49.18 2.83 o
-6 4 1 236.65 236.56 4.67 o
-5 4 1 0.99 2.67 1.50 <
-4 4 1 1024.89 1002.75 17.84 o
-3 4 1 2084.16 2186.21 35.68 o
-2 4 1 84.15 89.69 2.83 o
-1 4 1 101.35 97.19 2.00 o
0 4 1 3337.23 3536.38 35.84 o
1 4 1 823.17 858.21 8.50 o
2 4 1 2768.17 2917.06 38.68 o
3 4 1 3329.62 3398.85 29.67 o
4 4 1 646.80 645.16 8.00 o
6 4 1 325.38 318.58 6.33 o
7 4 1 534.23 551.80 8.34 o
8 4 1 0.08 -0.17 2.67 <
9 4 1 2.58 -1.17 3.50 <
-9 5 1 1.97 -1.33 4.83 <
-8 5 1 129.15 130.53 6.17 o
-7 5 1 12.15 14.34 2.17 o
-6 5 1 53.44 51.51 2.67 o
-5 5 1 41.19 43.84 2.67 o
-3 5 1 153.69 150.54 3.50 o
-2 5 1 3061.68 3207.80 42.84 o
-1 5 1 43.11 42.68 1.33 o
0 5 1 104.53 106.19 1.67 o
2 5 1 658.69 631.49 7.67 o
3 5 1 71.42 73.85 1.67 o
5 5 1 194.61 192.71 3.67 o
6 5 1 59.91 62.35 2.50 o
7 5 1 344.74 348.09 7.34 o
8 5 1 6.36 8.00 2.50 o
-8 6 1 40.58 39.51 4.00 o
-7 6 1 424.01 427.44 9.34 o
-6 6 1 12.14 11.34 1.83 o
-4 6 1 453.68 435.11 6.33 o
-3 6 1 356.29 368.92 5.83 o
-2 6 1 367.73 356.59 6.33 o
-1 6 1 726.14 686.51 9.00 o
0 6 1 1573.61 1577.23 14.17 o
1 6 1 351.44 341.42 3.50 o
2 6 1 1168.52 1206.30 11.34 o
6 6 1 206.16 214.55 5.17 o
7 6 1 4.65 9.00 2.33 o
8 6 1 88.21 86.69 4.00 o
-8 7 1 2.47 4.83 3.17 <
-7 7 1 14.64 17.84 2.83 o
-6 7 1 174.64 163.04 4.67 o
-5 7 1 3.13 3.00 1.00 <
-4 7 1 1041.14 1054.76 12.67 o
-3 7 1 27.45 27.84 1.50 o
-2 7 1 320.40 315.24 6.17 o
2 7 1 270.77 269.40 3.17 o
3 7 1 1226.03 1247.81 11.17 o
4 7 1 8.44 7.34 1.00 o
5 7 1 369.71 384.26 4.33 o
6 7 1 127.45 130.37 3.67 o
7 7 1 0.13 2.67 2.17 <
8 7 1 8.99 7.84 3.00 <
-8 8 1 28.65 21.51 3.50 o
-7 8 1 17.39 14.50 2.67 o
-6 8 1 66.71 65.35 4.33 o
-5 8 1 626.35 643.99 7.17 o
-4 8 1 232.17 237.56 4.33 o
-3 8 1 3.35 3.17 1.33 <
-2 8 1 1110.44 1074.43 13.84 o
-1 8 1 117.43 114.03 2.50 o
0 8 1 79.62 83.19 2.00 o
1 8 1 1647.23 1652.58 18.17 o
3 8 1 22.24 23.51 1.17 o
4 8 1 1050.31 1056.26 9.00 o
5 8 1 186.22 183.88 2.83 o
6 8 1 0.04 2.50 2.00 <
7 8 1 16.36 13.00 3.50 o
8 8 1 199.99 196.05 6.84 o
-8 9 1 27.31 22.17 4.00 o
-7 9 1 11.17 15.00 3.83 o
-6 9 1 278.88 285.90 11.50 o
-5 9 1 8.34 7.84 1.17 o
-4 9 1 341.89 341.58 4.83 o
-3 9 1 237.26 232.56 4.00 o
-2 9 1 555.29 582.81 7.50 o
-1 9 1 1442.50 1453.20 16.50 o
0 9 1 2057.67 2057.68 24.67 o
2 9 1 6.46 7.17 0.83 o
3 9 1 1078.29 1096.27 11.00 o
4 9 1 376.50 367.76 4.50 o
5 9 1 49.84 53.68 1.83 o
6 9 1 184.17 176.38 5.00 o
7 9 1 68.87 73.35 4.17 o
8 9 1 21.33 25.67 6.00 o
-8 10 1 39.63 34.68 4.33 o
-7 10 1 40.37 38.18 3.83 o
-6 10 1 114.72 118.20 3.83 o
-5 10 1 694.65 713.01 8.84 o
-4 10 1 263.56 260.23 4.00 o
-3 10 1 521.68 506.79 7.00 o
-2 10 1 8.66 9.00 1.33 o
-1 10 1 1501.80 1484.70 15.50 o
0 10 1 5.38 6.84 1.33 o
1 10 1 647.12 630.49 10.67 o
2 10 1 349.94 335.92 5.50 o
3 10 1 60.31 54.68 1.67 o
4 10 1 302.22 296.41 4.00 o
5 10 1 368.13 382.10 5.33 o
6 10 1 16.06 16.67 2.50 o
7 10 1 1.70 1.00 2.33 <
8 10 1 52.92 50.18 7.34 o
-7 11 1 4.68 1.67 2.67 <
-6 11 1 106.76 115.53 4.00 o
-5 11 1 11.19 12.34 1.83 o
-4 11 1 328.87 327.92 4.67 o
-3 11 1 35.99 37.84 1.67 o
-2 11 1 12.03 9.84 1.67 o
-1 11 1 415.46 417.44 6.50 o
0 11 1 623.35 614.49 8.00 o
1 11 1 59.54 55.35 2.33 o
2 11 1 609.85 616.15 9.50 o
3 11 1 232.50 242.56 4.33 o
4 11 1 143.71 139.54 3.00 o
5 11 1 13.57 11.84 1.67 o
6 11 1 72.85 71.52 3.67 o
7 11 1 14.12 11.67 2.67 o
-7 12 1 58.69 61.68 4.83 o
-6 12 1 0.44 2.67 2.50 <
-5 12 1 95.60 102.86 3.83 o
-4 12 1 0.01 1.00 1.50 <
-3 12 1 568.95 541.97 7.17 o
-2 12 1 20.97 21.67 2.33 o
-1 12 1 299.23 291.07 5.17 o
0 12 1 94.02 95.02 2.67 o
1 12 1 236.46 240.23 5.17 o
2 12 1 260.35 279.74 7.67 o
3 12 1 43.45 40.01 3.83 o
4 12 1 112.11 111.36 3.00 o
5 12 1 26.55 27.34 2.33 o
6 12 1 15.45 17.17 2.83 o
7 12 1 4.96 2.33 3.17 <
-7 13 1 28.38 22.67 5.00 o
-6 13 1 23.29 25.34 3.33 o
-5 13 1 2.00 0.83 2.17 <
-4 13 1 10.52 7.34 3.00 <
-3 13 1 6.82 9.50 2.33 o
-2 13 1 178.34 178.04 5.33 o
-1 13 1 0.56 -1.17 1.67 <
0 13 1 0.12 0.33 1.33 <
1 13 1 82.02 83.02 3.17 o
2 13 1 249.21 247.73 7.17 o
3 13 1 0.51 5.83 3.00 <
4 13 1 48.92 52.85 3.83 o
5 13 1 3.69 2.00 2.17 <
6 13 1 9.82 12.17 2.83 o
-6 14 1 17.46 10.50 3.83 <
-5 14 1 1.34 2.00 2.83 <
-4 14 1 0.57 1.50 3.17 <
-3 14 1 318.56 310.58 10.17 o
-2 14 1 75.64 85.85 4.33 o
-1 14 1 19.19 14.00 1.83 o
0 14 1 2.55 1.50 1.67 <
1 14 1 0.12 -1.33 1.83 <
2 14 1 2.61 3.67 2.50 <
3 14 1 189.08 180.54 10.00 o
4 14 1 10.70 9.17 3.00 o
5 14 1 14.73 17.00 3.17 o
6 14 1 65.40 69.35 6.33 o
-5 15 1 3.84 -0.67 5.17 <
-4 15 1 0.77 0.50 3.17 <
-3 15 1 30.75 21.17 5.50 o
-2 15 1 250.30 263.73 12.17 o
-1 15 1 46.43 48.85 3.67 o
0 15 1 67.75 71.85 4.17 o
1 15 1 178.25 188.71 6.50 o
2 15 1 123.59 132.03 5.50 o
3 15 1 31.97 38.01 5.17 o
4 15 1 0.57 -2.00 4.00 <
-4 16 1 43.27 37.84 6.84 o
-3 16 1 10.21 11.34 5.17 <
-2 16 1 1.51 4.00 4.83 <
-1 16 1 4.59 4.67 4.50 <
0 16 1 0.65 2.17 2.83 <
1 16 1 13.42 13.50 3.00 o
2 16 1 41.39 37.84 5.83 o
3 16 1 68.16 76.02 6.33 o
4 16 1 7.90 12.00 4.50 <
-4 17 1 19.88 17.17 8.17 <
-3 17 1 4.92 9.67 5.33 <
-2 17 1 60.39 66.02 7.34 o
-1 17 1 23.47 25.01 5.50 o
0 17 1 0.61 -1.33 4.33 <
1 17 1 0.71 2.00 4.17 <
2 17 1 66.19 61.52 6.84 o
3 17 1 1.05 3.83 4.50 <
4 17 1 1.22 -3.50 7.17 <
-2 18 1 7.38 5.50 4.83 <
-1 18 1 15.47 2.17 5.17 <
2 18 1 0.54 -1.67 4.67 <
3 18 1 8.02 3.17 8.17 <
-9 0 2 0.04 -1.50 5.33 <
-8 0 2 49.18 40.68 4.17 o
-7 0 2 1.60 0.67 2.33 <
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-5 0 2 20.02 22.67 1.83 o
-4 0 2 3486.27 3502.37 46.51 o
-3 0 2 1293.48 1340.17 18.50 o
-2 0 2 1514.34 1552.89 20.84 o
-1 0 2 9269.27 9504.37 212.05 o
2 0 2 243.22 259.07 3.83 o
4 0 2 753.62 748.69 9.00 o
5 0 2 954.19 981.91 11.50 o
7 0 2 11.82 15.00 3.17 o
8 0 2 8.20 3.83 3.17 <
9 0 2 116.29 115.19 9.84 o
-9 1 2 134.14 146.87 6.00 o
-8 1 2 2.71 3.67 2.50 <
-7 1 2 19.71 18.67 2.17 o
-6 1 2 232.19 226.89 4.00 o
-5 1 2 1818.28 1740.77 16.50 o
-2 1 2 6560.18 6765.02 62.18 o
-1 1 2 10197.80 10606.00 167.21 o
1 1 2 7363.89 7814.62 71.18 o
3 1 2 21.85 23.01 1.00 o
4 1 2 2029.26 1982.16 18.00 o
5 1 2 1543.42 1621.07 15.34 o
6 1 2 39.78 42.18 1.83 o
7 1 2 16.51 12.17 2.00 o
8 1 2 65.75 55.68 3.83 o
9 1 2 16.92 25.17 4.67 o
-9 2 2 3.31 1.50 3.00 <
-8 2 2 31.32 32.34 3.33 o
-7 2 2 76.85 77.52 3.33 o
-6 2 2 788.95 775.03 9.17 o
-4 2 2 1172.17 1142.95 11.00 o
-3 2 2 194.79 203.05 2.33 o
0 2 2 16426.80 16758.70 215.05 o
1 2 2 3793.32 4000.67 32.01 o
3 2 2 1694.55 1691.92 17.84 o
4 2 2 573.17 585.15 8.50 o
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7 2 2 104.44 103.36 3.17 o
8 2 2 0.01 -0.33 2.67 <
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-9 3 2 44.30 39.68 4.67 o
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-6 3 2 9.83 7.17 1.50 o
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-4 3 2 576.98 585.48 6.33 o
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2 3 2 1477.34 1458.86 13.17 o
4 3 2 265.95 265.40 4.17 o
5 3 2 9.28 6.67 1.33 o
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7 3 2 2.48 -0.83 1.50 <
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-6 4 2 0.81 1.67 1.50 <
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5 4 2 958.95 949.40 11.84 o
6 4 2 42.05 37.01 2.50 o
7 4 2 145.73 143.20 5.33 o
8 4 2 32.80 32.84 3.00 o
9 4 2 13.43 16.84 5.67 <
-9 5 2 15.65 13.34 3.33 o
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-7 5 2 99.83 88.69 5.17 o
-6 5 2 235.20 225.89 5.17 o
-5 5 2 259.70 249.90 5.83 o
-4 5 2 340.94 338.58 6.00 o
-3 5 2 523.56 497.29 7.84 o
-2 5 2 11.72 13.34 1.00 o
-1 5 2 220.71 226.22 3.33 o
0 5 2 280.97 272.73 3.33 o
1 5 2 25.93 27.01 0.67 o
2 5 2 2095.72 2184.38 21.17 o
4 5 2 2.52 2.67 1.00 <
5 5 2 40.06 41.84 2.00 o
6 5 2 433.65 430.61 7.84 o
7 5 2 2.44 2.00 2.50 <
8 5 2 10.00 9.17 3.00 o
-9 6 2 20.19 23.01 6.33 o
-8 6 2 90.99 86.02 5.33 o
-7 6 2 136.43 135.20 5.00 o
-6 6 2 65.60 62.35 3.50 o
-5 6 2 254.85 259.23 4.83 o
-4 6 2 21.59 20.51 1.67 o
-3 6 2 989.19 931.57 17.34 o
-2 6 2 3593.29 3523.55 36.01 o
-1 6 2 281.91 280.07 4.67 o
0 6 2 1.12 1.33 0.50 <
1 6 2 3811.44 3910.98 40.18 o
3 6 2 149.66 151.54 2.83 o
4 6 2 32.50 31.67 1.33 o
5 6 2 87.03 87.19 2.50 o
6 6 2 1.00 2.83 2.17 <
7 6 2 127.25 127.36 4.83 o
8 6 2 81.57 84.85 4.00 o
-8 7 2 14.55 16.67 3.50 o
-7 7 2 264.83 269.57 7.34 o
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-5 7 2 12.33 13.17 1.17 o
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-2 7 2 2436.50 2477.28 26.01 o
-1 7 2 321.49 338.75 5.17 o
0 7 2 91.61 90.02 1.50 o
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