#------------------------------------------------------------------------------
#$Date: 2016-04-06 16:56:59 +0300 (Wed, 06 Apr 2016) $
#$Revision: 181898 $
#$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/98/2239863.hkl $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_2239863
_cell_angle_alpha                102.635
_cell_angle_beta                 107.539
_cell_angle_gamma                99.462
_cell_length_a                   6.6773
_cell_length_b                   6.9433
_cell_length_c                   9.5135
_exptl_crystal_F_000             170.00
_reflns_d_resolution_high        0.8257
_cod_data_source_file            hb0006Isup2.hkl
_cod_data_source_block           I
#BEGIN Tags that were not found in dictionaries:
_shelx_title                     ' TA3     STADI4  RT'
_shelx_refln_list_code           4
_shelx_f_calc_maximum            47.38
_shelx_f_squared_multiplier      1.000
#END Tags that were not found in dictionaries
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -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
1 0 0 1569.03 1524.09 7.83 o
2 0 0 932.93 994.09 4.94 o
3 0 0 281.24 280.17 3.02 o
4 0 0 201.61 203.98 3.05 o
5 0 0 8.72 6.97 0.77 o
6 0 0 11.96 14.09 1.15 o
7 0 0 8.59 8.46 1.07 o
-7 1 0 2.27 3.24 0.80 o
-6 1 0 12.78 11.65 1.07 o
-5 1 0 0.30 0.01 0.49 o
-4 1 0 162.56 153.22 2.59 o
-3 1 0 283.49 301.34 3.06 o
-2 1 0 942.86 994.58 4.94 o
-1 1 0 119.46 133.00 1.31 o
0 1 0 1069.22 1040.51 5.65 o
2 1 0 0.27 0.46 0.35 o
3 1 0 548.71 531.28 4.47 o
4 1 0 0.28 0.73 0.42 o
5 1 0 15.10 15.59 1.09 o
6 1 0 0.02 1.02 0.57 o
7 1 0 14.60 12.17 1.36 o
-7 2 0 22.56 25.13 1.61 o
-6 2 0 0.55 0.39 0.57 o
-5 2 0 46.72 41.23 1.60 o
-4 2 0 58.97 62.17 1.69 o
-3 2 0 620.22 666.88 4.80 o
-2 2 0 277.45 310.50 2.80 o
-1 2 0 128.46 133.64 1.65 o
1 2 0 20.82 13.16 0.65 o
2 2 0 7.30 8.28 0.63 o
3 2 0 1.34 3.15 0.54 o
4 2 0 129.87 121.89 2.69 o
5 2 0 9.47 10.61 1.03 o
6 2 0 2.10 2.15 0.72 o
-7 3 0 0.66 0.29 0.61 o
-6 3 0 31.88 33.00 1.67 o
-5 3 0 0.29 -0.10 0.48 o
-4 3 0 355.87 353.80 4.20 o
-3 3 0 0.05 -0.26 0.35 o
-2 3 0 757.84 780.29 5.14 o
-1 3 0 135.49 144.03 2.06 o
0 3 0 1028.00 1010.30 5.75 o
1 3 0 858.85 823.79 5.52 o
2 3 0 6.06 1.39 0.49 o
3 3 0 80.84 77.02 2.08 o
4 3 0 29.22 30.69 1.52 o
5 3 0 3.36 4.11 0.79 o
6 3 0 1.50 1.86 0.79 o
-7 4 0 25.42 31.62 1.83 o
-6 4 0 60.51 55.40 2.18 o
-5 4 0 4.31 3.07 0.65 o
-4 4 0 3.21 2.97 0.56 o
-3 4 0 398.48 385.29 4.34 o
-2 4 0 26.69 28.57 1.15 o
-1 4 0 18.36 21.36 0.99 o
0 4 0 4.08 2.40 0.52 o
1 4 0 242.82 237.18 3.36 o
2 4 0 2.36 3.31 0.59 o
3 4 0 7.03 7.28 0.87 o
4 4 0 18.59 18.03 1.31 o
5 4 0 9.58 11.82 1.25 o
-7 5 0 2.75 4.88 0.93 o
-6 5 0 4.48 4.15 0.90 o
-5 5 0 43.88 41.33 1.86 o
-4 5 0 81.53 78.73 2.30 o
-3 5 0 93.17 94.22 2.37 o
-2 5 0 151.94 141.54 2.79 o
-1 5 0 0.38 1.25 0.49 o
0 5 0 73.00 75.21 2.09 o
1 5 0 0.83 1.24 0.50 o
2 5 0 38.25 37.54 1.67 o
3 5 0 0.00 0.31 0.61 o
4 5 0 18.21 16.25 1.43 o
-6 6 0 45.26 46.40 2.25 o
-5 6 0 2.64 2.72 0.74 o
-4 6 0 0.56 0.43 0.59 o
-3 6 0 42.31 41.89 1.77 o
-2 6 0 89.68 96.37 2.59 o
-1 6 0 0.22 1.60 0.58 o
0 6 0 0.75 1.72 0.60 o
1 6 0 0.56 1.58 0.60 o
2 6 0 43.35 39.02 1.97 o
3 6 0 6.55 5.69 1.07 o
-5 7 0 36.58 37.61 2.04 o
-4 7 0 6.05 4.51 0.91 o
-3 7 0 47.26 46.45 2.09 o
-2 7 0 5.71 4.76 0.83 o
-1 7 0 0.96 1.30 0.71 o
0 7 0 16.37 15.13 1.29 o
1 7 0 1.39 3.74 0.83 o
2 7 0 1.36 0.28 0.69 o
-3 8 0 3.28 1.91 0.80 o
-2 8 0 47.45 49.73 2.38 o
-1 8 0 0.13 0.48 0.69 o
0 -8 1 13.16 18.63 1.49 o
1 -8 1 0.30 -0.33 0.59 o
2 -8 1 1.01 0.31 0.67 o
3 -8 1 6.73 7.31 1.09 o
-2 -7 1 5.67 5.53 0.98 o
-1 -7 1 34.56 36.72 1.92 o
0 -7 1 2.17 2.66 0.75 o
1 -7 1 48.30 49.72 2.11 o
2 -7 1 0.46 -0.42 0.55 o
3 -7 1 79.28 82.59 2.70 o
4 -7 1 4.09 5.66 0.89 o
5 -7 1 9.37 5.77 1.05 o
-4 -6 1 0.50 1.72 0.71 o
-3 -6 1 38.47 36.39 1.98 o
-2 -6 1 2.41 1.92 0.66 o
-1 -6 1 31.19 32.96 1.62 o
0 -6 1 110.19 106.83 2.73 o
1 -6 1 13.62 13.13 1.05 o
2 -6 1 5.20 5.11 0.79 o
3 -6 1 23.06 21.04 1.34 o
4 -6 1 239.24 244.43 4.43 o
5 -6 1 16.68 16.80 1.38 o
6 -6 1 67.90 70.15 2.76 o
-5 -5 1 1.24 2.17 0.76 o
-4 -5 1 30.35 32.46 1.83 o
-3 -5 1 5.72 6.44 0.85 o
-2 -5 1 4.28 3.70 0.68 o
-1 -5 1 20.92 19.43 1.15 o
0 -5 1 257.89 259.72 3.78 o
1 -5 1 189.13 181.10 3.07 o
2 -5 1 1.29 1.86 0.55 o
3 -5 1 24.01 24.89 1.27 o
4 -5 1 146.34 142.66 3.10 o
5 -5 1 165.44 157.32 3.51 o
6 -5 1 34.61 33.53 1.85 o
-5 -4 1 2.13 3.10 0.81 o
-4 -4 1 0.03 0.01 0.51 o
-3 -4 1 180.89 168.97 3.28 o
-2 -4 1 6.27 8.60 0.78 o
-1 -4 1 35.10 33.35 1.27 o
0 -4 1 4.19 2.51 0.49 o
1 -4 1 439.08 429.67 4.15 o
2 -4 1 75.95 78.06 1.84 o
3 -4 1 154.20 152.69 2.74 o
4 -4 1 51.96 52.92 1.78 o
5 -4 1 71.45 67.24 2.21 o
6 -4 1 1.04 1.18 0.65 o
7 -4 1 7.71 8.36 1.13 o
-6 -3 1 13.24 12.69 1.30 o
-5 -3 1 3.70 2.30 0.72 o
-4 -3 1 183.85 193.75 3.54 o
-3 -3 1 2.66 2.27 0.56 o
-2 -3 1 38.96 25.58 1.08 o
-1 -3 1 101.79 103.17 1.85 o
0 -3 1 712.19 686.07 4.54 o
1 -3 1 0.03 0.22 0.35 o
2 -3 1 8.59 6.21 0.58 o
3 -3 1 22.53 22.92 1.02 o
4 -3 1 442.09 435.06 4.77 o
5 -3 1 47.03 41.13 1.67 o
6 -3 1 8.68 9.17 0.96 o
7 -3 1 58.22 55.63 2.40 o
-7 -2 1 1.14 2.55 0.84 o
-6 -2 1 22.06 19.68 1.42 o
-5 -2 1 9.14 7.80 0.93 o
-4 -2 1 105.34 112.24 2.46 o
-3 -2 1 791.45 785.65 5.81 o
-2 -2 1 16.20 19.96 0.84 o
-1 -2 1 26.56 23.66 0.80 o
0 -2 1 419.51 388.10 2.75 o
1 -2 1 1552.93 1625.55 7.21 o
2 -2 1 4.45 9.14 0.61 o
3 -2 1 284.98 298.64 3.29 o
4 -2 1 95.62 99.95 2.20 o
5 -2 1 248.30 230.62 3.80 o
6 -2 1 2.98 1.45 0.63 o
7 -2 1 20.72 18.46 1.44 o
-7 -1 1 24.67 28.27 1.80 o
-6 -1 1 2.44 3.21 0.75 o
-5 -1 1 1.41 2.03 0.59 o
-4 -1 1 72.66 86.40 2.02 o
-3 -1 1 136.98 123.02 2.06 o
-2 -1 1 146.14 138.40 1.81 o
-1 -1 1 1129.97 1058.05 4.84 o
0 -1 1 66.62 62.28 0.84 o
1 -1 1 2245.12 2355.71 12.05 o
2 -1 1 4.65 2.51 0.41 o
3 -1 1 2.83 3.68 0.50 o
4 -1 1 240.54 237.74 3.37 o
5 -1 1 72.26 81.41 2.27 o
6 -1 1 5.88 7.23 0.93 o
7 -1 1 1.02 0.93 0.64 o
-7 0 1 5.57 4.29 0.92 o
-6 0 1 119.05 121.86 3.04 o
-5 0 1 38.36 43.95 1.65 o
-4 0 1 381.63 402.49 4.17 o
-3 0 1 1142.81 1239.07 6.47 o
-2 0 1 129.53 145.01 1.70 o
-1 0 1 544.09 546.06 2.68 o
0 0 1 6.00 6.19 0.33 o
1 0 1 103.89 104.81 1.27 o
2 0 1 949.79 951.69 5.11 o
3 0 1 104.36 121.10 2.10 o
4 0 1 144.02 142.10 2.67 o
5 0 1 42.41 37.14 1.61 o
6 0 1 20.02 23.09 1.48 o
7 0 1 0.11 0.04 0.63 o
-7 1 1 26.15 30.43 1.74 o
-6 1 1 92.10 85.61 2.48 o
-5 1 1 156.47 159.80 2.99 o
-4 1 1 162.02 168.48 2.64 o
-3 1 1 826.05 896.84 5.32 o
-2 1 1 243.37 269.10 2.36 o
-1 1 1 67.72 80.18 1.09 o
0 1 1 1.64 1.96 0.36 o
1 1 1 1486.22 1442.62 6.49 o
2 1 1 91.90 96.18 1.69 o
3 1 1 52.02 51.75 1.49 o
4 1 1 48.15 47.41 1.66 o
5 1 1 73.10 73.26 2.32 o
6 1 1 5.76 6.62 0.94 o
-7 2 1 9.69 10.57 1.13 o
-6 2 1 29.79 33.49 1.62 o
-5 2 1 89.66 83.82 2.20 o
-4 2 1 6.12 5.79 0.65 o
-3 2 1 74.76 73.33 1.58 o
-2 2 1 1.27 3.96 0.45 o
-1 2 1 409.10 386.88 2.94 o
0 2 1 6.72 7.04 0.50 o
1 2 1 141.28 130.34 1.94 o
2 2 1 605.90 568.19 4.67 o
3 2 1 42.76 45.81 1.53 o
4 2 1 47.06 42.26 1.69 o
5 2 1 1.20 0.75 0.61 o
6 2 1 6.66 8.20 1.17 o
-7 3 1 7.31 7.32 1.00 o
-6 3 1 158.57 154.83 3.43 o
-5 3 1 29.54 31.41 1.41 o
-4 3 1 35.40 37.84 1.40 o
-3 3 1 101.42 106.65 2.05 o
-2 3 1 277.04 240.91 2.86 o
-1 3 1 11.79 14.98 0.77 o
0 3 1 9.80 11.71 0.71 o
1 3 1 95.36 96.08 1.94 o
2 3 1 238.16 224.69 3.31 o
3 3 1 61.10 60.41 1.92 o
4 3 1 1.03 0.79 0.56 o
5 3 1 18.73 19.92 1.48 o
-7 4 1 0.02 -0.28 0.61 o
-6 4 1 8.94 7.35 0.94 o
-5 4 1 258.63 252.42 4.14 o
-4 4 1 1.26 1.59 0.52 o
-3 4 1 235.57 239.08 3.41 o
-2 4 1 13.96 14.58 0.85 o
-1 4 1 326.76 285.83 3.52 o
0 4 1 0.18 -0.35 0.39 o
1 4 1 70.71 65.45 1.87 o
2 4 1 17.91 17.53 1.10 o
3 4 1 59.90 61.82 2.16 o
4 4 1 0.97 1.29 0.69 o
5 4 1 0.01 -0.22 0.62 o
-7 5 1 0.19 0.51 0.65 o
-6 5 1 26.48 25.50 1.63 o
-5 5 1 53.68 53.39 2.10 o
-4 5 1 31.10 31.85 1.53 o
-3 5 1 8.64 8.87 0.87 o
-2 5 1 291.49 278.44 4.00 o
-1 5 1 45.85 46.44 1.67 o
0 5 1 5.32 4.54 0.73 o
1 5 1 0.99 1.07 0.55 o
2 5 1 58.55 56.13 2.12 o
3 5 1 2.22 2.79 0.77 o
4 5 1 0.28 -0.71 0.71 o
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-5 6 1 37.70 35.26 1.85 o
-4 6 1 53.19 53.08 2.10 o
-3 6 1 0.08 0.32 0.52 o
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-1 6 1 229.97 224.71 4.04 o
0 6 1 2.54 2.61 0.63 o
1 6 1 30.04 30.13 1.65 o
2 6 1 2.00 2.85 0.76 o
3 6 1 13.72 16.34 1.46 o
-5 7 1 52.41 51.27 2.42 o
-4 7 1 0.36 0.69 0.62 o
-3 7 1 9.91 9.14 1.06 o
-2 7 1 0.45 1.11 0.68 o
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0 7 1 20.92 22.76 1.54 o
1 7 1 4.49 4.53 0.94 o
-2 8 1 23.14 25.73 1.79 o
0 -8 2 27.86 30.96 1.90 o
1 -8 2 29.05 33.51 1.96 o
2 -8 2 1.29 2.68 0.80 o
3 -8 2 29.38 32.22 1.94 o
-3 -7 2 11.68 13.52 1.39 o
-2 -7 2 0.93 1.61 0.66 o
-1 -7 2 5.09 4.94 0.91 o
0 -7 2 0.13 0.35 0.58 o
1 -7 2 78.62 81.71 2.65 o
2 -7 2 6.82 7.73 0.93 o
3 -7 2 11.72 12.38 1.17 o
4 -7 2 29.07 30.09 1.79 o
5 -7 2 60.60 64.85 2.63 o
-4 -6 2 6.04 7.46 1.12 o
-3 -6 2 6.16 6.79 0.97 o
-2 -6 2 38.16 37.58 1.79 o
-1 -6 2 3.97 3.95 0.76 o
0 -6 2 139.77 141.45 3.10 o
1 -6 2 0.32 0.05 0.55 o
2 -6 2 7.87 8.97 0.90 o
3 -6 2 65.25 64.74 2.20 o
4 -6 2 5.71 5.95 0.89 o
5 -6 2 2.86 3.13 0.78 o
6 -6 2 66.45 66.74 2.72 o
-5 -5 2 1.29 1.61 0.77 o
-4 -5 2 1.31 1.57 0.71 o
-3 -5 2 39.54 39.27 1.79 o
-2 -5 2 37.16 37.05 1.61 o
-1 -5 2 0.17 0.04 0.47 o
0 -5 2 105.92 96.30 2.27 o
1 -5 2 522.99 510.07 5.23 o
2 -5 2 0.33 0.44 0.47 o
3 -5 2 83.53 87.98 2.34 o
4 -5 2 64.56 59.65 2.08 o
5 -5 2 28.80 29.65 1.63 o
6 -5 2 8.60 9.60 1.12 o
-6 -4 2 0.03 -0.60 0.60 o
-5 -4 2 17.53 15.63 1.31 o
-4 -4 2 3.86 4.19 0.72 o
-3 -4 2 155.58 155.72 3.07 o
-2 -4 2 77.56 69.64 1.91 o
-1 -4 2 58.71 62.33 1.67 o
0 -4 2 104.54 95.22 1.98 o
1 -4 2 645.05 640.89 5.18 o
2 -4 2 205.66 211.49 3.06 o
3 -4 2 21.14 19.77 1.07 o
4 -4 2 46.33 54.08 1.86 o
5 -4 2 30.06 32.79 1.63 o
6 -4 2 41.98 37.90 1.94 o
-6 -3 2 0.19 0.68 0.61 o
-5 -3 2 22.31 20.63 1.33 o
-4 -3 2 33.17 32.10 1.48 o
-3 -3 2 39.22 34.64 1.34 o
-2 -3 2 694.66 632.69 5.08 o
-1 -3 2 26.35 24.77 0.95 o
0 -3 2 72.35 63.93 1.39 o
1 -3 2 270.97 299.42 3.04 o
2 -3 2 627.97 640.06 4.85 o
3 -3 2 60.21 67.99 1.75 o
4 -3 2 12.13 12.83 0.93 o
5 -3 2 0.61 -0.02 0.53 o
6 -3 2 68.10 67.98 2.46 o
7 -3 2 1.79 1.68 0.84 o
-7 -2 2 5.16 8.36 1.05 o
-6 -2 2 2.83 3.22 0.71 o
-5 -2 2 5.91 6.19 0.81 o
-4 -2 2 5.38 5.47 0.66 o
-3 -2 2 106.44 97.61 1.99 o
-2 -2 2 63.24 60.59 1.37 o
-1 -2 2 761.86 756.39 4.38 o
0 -2 2 455.39 437.07 3.09 o
1 -2 2 1668.47 1769.74 7.85 o
2 -2 2 22.20 30.96 1.01 o
3 -2 2 141.99 135.91 2.34 o
4 -2 2 37.19 41.17 1.50 o
5 -2 2 75.95 76.65 2.28 o
6 -2 2 1.10 0.77 0.66 o
7 -2 2 6.33 7.77 1.07 o
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-5 -1 2 239.11 223.06 3.65 o
-4 -1 2 135.37 150.09 2.61 o
-3 -1 2 569.63 561.24 4.39 o
-2 -1 2 1287.92 1221.23 5.92 o
-1 -1 2 955.67 984.87 4.57 o
0 -1 2 707.22 751.53 3.71 o
1 -1 2 4.45 3.63 0.43 o
2 -1 2 1539.09 1582.48 7.43 o
3 -1 2 118.51 116.96 2.15 o
4 -1 2 0.01 0.49 0.48 o
5 -1 2 17.59 20.12 1.30 o
6 -1 2 51.96 56.91 2.26 o
7 -1 2 5.11 1.08 0.87 o
-7 0 2 25.77 23.18 1.61 o
-6 0 2 0.27 0.66 0.56 o
-5 0 2 239.17 229.35 3.58 o
-4 0 2 618.26 646.40 5.25 o
-3 0 2 285.72 320.06 3.12 o
-2 0 2 2123.07 2022.03 10.80 o
-1 0 2 1061.98 1166.01 5.16 o
0 0 2 1220.21 1245.82 5.58 o
1 0 2 30.42 40.53 0.97 o
2 0 2 393.65 418.56 3.58 o
3 0 2 287.57 282.02 3.45 o
4 0 2 3.13 2.61 0.58 o
5 0 2 98.33 98.06 2.69 o
6 0 2 8.67 9.59 1.13 o
-7 1 2 8.09 8.83 1.10 o
-6 1 2 0.14 0.43 0.56 o
-5 1 2 147.30 137.19 2.72 o
-4 1 2 179.60 186.77 2.77 o
-3 1 2 21.30 21.82 0.88 o
-2 1 2 50.12 56.59 1.17 o
-1 1 2 2196.76 1825.07 9.76 o
0 1 2 751.82 688.17 3.88 o
1 1 2 16.19 13.71 0.67 o
2 1 2 34.60 27.40 1.03 o
3 1 2 541.03 532.36 5.12 o
4 1 2 33.57 33.39 1.48 o
5 1 2 72.31 72.09 2.44 o
6 1 2 47.30 43.74 2.18 o
-8 2 2 8.49 10.91 1.23 o
-7 2 2 10.99 11.62 1.07 o
-6 2 2 13.81 14.97 1.13 o
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-4 2 2 561.03 573.55 5.08 o
-3 2 2 33.79 36.66 1.18 o
-2 2 2 851.77 873.70 5.17 o
-1 2 2 106.73 102.54 1.65 o
0 2 2 499.06 483.34 3.75 o
1 2 2 20.76 17.43 0.85 o
2 2 2 156.47 161.15 2.65 o
3 2 2 3.15 5.27 0.68 o
4 2 2 61.66 64.40 2.14 o
5 2 2 1.77 1.58 0.66 o
6 2 2 21.65 24.37 1.73 o
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-2 3 2 325.58 312.90 3.43 o
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0 3 2 14.06 13.10 0.79 o
1 3 2 0.05 0.27 0.38 o
2 3 2 35.09 34.26 1.43 o
3 3 2 168.19 170.96 3.39 o
4 3 2 3.01 1.28 0.69 o
5 3 2 24.18 21.33 1.66 o
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-6 4 2 5.81 6.08 0.87 o
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-4 4 2 45.75 39.22 1.55 o
-3 4 2 100.84 107.40 2.35 o
-2 4 2 9.73 7.57 0.73 o
-1 4 2 475.90 438.38 4.61 o
0 4 2 81.11 84.64 2.08 o
1 4 2 1.97 1.66 0.55 o
2 4 2 6.05 7.58 0.83 o
3 4 2 82.55 86.34 2.69 o
4 4 2 51.55 55.23 2.37 o
-7 5 2 2.53 4.60 0.83 o
-6 5 2 0.27 0.70 0.60 o
-5 5 2 0.01 0.10 0.52 o
-4 5 2 249.19 242.96 4.14 o
-3 5 2 1.12 2.04 0.54 o
-2 5 2 9.64 11.18 0.93 o
-1 5 2 0.75 0.97 0.52 o
0 5 2 134.90 134.97 3.01 o
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2 5 2 3.73 4.06 0.82 o
3 5 2 0.00 0.12 0.62 o
-6 6 2 0.34 -0.17 0.61 o
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-4 6 2 0.45 1.07 0.58 o
-3 6 2 11.85 15.84 1.20 o
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-1 6 2 53.54 57.04 2.18 o
0 6 2 5.74 6.21 0.90 o
1 6 2 0.89 3.19 0.77 o
2 6 2 2.78 2.08 0.77 o
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0 7 2 18.30 22.41 1.59 o
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0 -8 3 6.55 7.74 1.06 o
1 -8 3 0.39 -0.51 0.63 o
2 -8 3 27.62 33.66 1.91 o
3 -8 3 20.43 20.10 1.68 o
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