#------------------------------------------------------------------------------
#$Date: 2019-02-09 05:47:03 +0200 (Sat, 09 Feb 2019) $
#$Revision: 213579 $
#$URL: file:///home/coder/svn-repositories/cod/hkl/2/24/28/2242845.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_2242845
_cell_angle_alpha                90.000
_cell_angle_beta                 99.089
_cell_angle_gamma                90.000
_cell_length_a                   7.0709
_cell_length_b                   19.8158
_cell_length_c                   13.1957
_exptl_crystal_F_000             992.00
_reflns_d_resolution_high        0.8107
_cod_data_source_file            su5478Isup2.hkl
_cod_data_source_block           I
_shelx_title                     ' shelxt_a.res in P2(1)/n'
_shelx_refln_list_code           4
_shelx_f_calc_maximum            452.00
_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 204299.56 171613.77 5052.04 o
4 0 0 6955.18 6876.46 111.63 o
6 0 0 1437.49 1360.27 69.48 o
8 0 0 113.69 154.16 81.79 o
1 1 0 3377.21 3559.52 112.53 o
2 1 0 4773.14 4835.69 95.26 o
3 1 0 4735.67 4549.27 137.85 o
4 1 0 574.66 591.02 41.83 o
5 1 0 1505.22 1432.19 47.66 o
6 1 0 0.07 -11.89 38.08 o
7 1 0 550.54 530.18 44.04 o
8 1 0 5.00 7.31 51.87 o
0 2 0 9789.98 10934.76 468.09 o
1 2 0 7703.33 9015.36 152.78 o
2 2 0 19879.12 20450.12 209.84 o
3 2 0 724.83 742.79 49.22 o
4 2 0 7871.87 7426.63 177.03 o
5 2 0 55.70 40.68 42.69 o
6 2 0 256.31 222.49 48.71 o
7 2 0 0.02 1.27 50.27 o
8 2 0 14.83 10.57 51.83 o
1 3 0 418.47 359.82 68.29 o
2 3 0 98.83 112.16 44.45 o
3 3 0 940.15 897.62 53.40 o
4 3 0 61.05 98.52 46.24 o
5 3 0 158.28 143.29 36.30 o
6 3 0 24.40 21.85 45.88 o
7 3 0 12.69 35.40 44.07 o
8 3 0 43.70 45.27 49.04 o
0 4 0 12663.02 13122.78 275.50 o
1 4 0 3288.76 3528.84 107.46 o
2 4 0 4238.74 4299.89 157.94 o
3 4 0 23.24 42.49 39.76 o
4 4 0 110.25 143.17 44.78 o
5 4 0 88.28 80.93 44.73 o
6 4 0 14.53 46.82 36.43 o
7 4 0 36.64 34.67 49.31 o
8 4 0 7.68 8.03 45.15 o
1 5 0 148.19 149.38 86.79 o
2 5 0 3763.70 3721.02 135.25 o
3 5 0 1170.05 1209.65 53.95 o
4 5 0 825.43 810.42 51.51 o
5 5 0 680.97 644.11 49.94 o
6 5 0 40.52 67.31 38.75 o
7 5 0 58.93 66.58 50.76 o
8 5 0 31.72 34.51 45.75 o
0 6 0 1777.82 1736.73 105.79 o
1 6 0 2572.82 2782.09 215.55 o
2 6 0 3515.93 3421.66 73.26 o
3 6 0 4.68 18.32 39.88 o
4 6 0 1315.79 1267.19 49.96 o
5 6 0 248.02 194.21 43.25 o
6 6 0 49.59 74.61 41.55 o
7 6 0 4.72 -5.80 45.29 o
8 6 0 2.41 0.85 49.82 o
1 7 0 152.17 170.69 51.20 o
2 7 0 22.43 52.82 45.26 o
3 7 0 130.81 183.28 45.69 o
4 7 0 365.68 377.10 43.64 o
5 7 0 146.77 126.20 54.37 o
6 7 0 108.12 132.02 48.94 o
7 7 0 260.20 265.28 46.53 o
8 7 0 0.67 70.14 65.77 o
0 8 0 1042.38 834.99 96.96 o
1 8 0 584.05 539.58 43.40 o
2 8 0 22.12 17.19 39.35 o
3 8 0 336.87 340.59 41.96 o
4 8 0 518.74 471.68 43.51 o
5 8 0 2.27 22.50 47.79 o
6 8 0 659.03 724.65 53.39 o
7 8 0 1.61 45.54 50.96 o
8 8 0 49.44 105.44 58.13 o
1 9 0 115.37 127.64 40.66 o
2 9 0 258.78 233.01 65.00 o
3 9 0 46.42 38.66 40.64 o
4 9 0 459.53 424.36 43.75 o
5 9 0 41.03 109.05 54.96 o
6 9 0 161.61 115.81 48.48 o
7 9 0 305.14 331.00 51.18 o
8 9 0 24.59 69.66 72.25 o
0 10 0 5114.13 4894.60 135.63 o
1 10 0 101.95 112.77 35.99 o
2 10 0 5710.48 5581.94 93.72 o
3 10 0 273.56 304.36 45.36 o
4 10 0 2303.19 2360.55 57.13 o
5 10 0 133.06 106.96 43.47 o
6 10 0 341.12 456.82 64.82 o
7 10 0 170.12 232.36 69.48 o
1 11 0 139.95 143.04 52.74 o
2 11 0 2598.13 2678.18 59.44 o
3 11 0 2.60 21.11 43.20 o
4 11 0 353.41 316.66 41.31 o
5 11 0 457.93 429.15 46.84 o
6 11 0 125.99 120.70 56.52 o
7 11 0 332.13 436.07 70.12 o
0 12 0 2293.31 2206.85 94.13 o
1 12 0 121.26 115.36 41.90 o
2 12 0 4106.84 4027.68 72.42 o
3 12 0 2061.51 2046.87 59.50 o
4 12 0 2719.32 2772.26 63.70 o
5 12 0 494.82 522.38 59.69 o
6 12 0 533.95 533.59 62.91 o
7 12 0 21.80 59.14 50.48 o
1 13 0 125.73 133.40 47.34 o
2 13 0 35.63 58.02 37.92 o
3 13 0 8.51 11.48 39.30 o
4 13 0 459.99 497.82 44.95 o
5 13 0 75.04 82.04 51.97 o
6 13 0 351.84 363.66 48.33 o
7 13 0 40.12 29.99 65.10 o
0 14 0 676.80 715.95 93.95 o
1 14 0 1542.36 1493.55 71.96 o
2 14 0 292.01 247.63 43.70 o
3 14 0 267.04 277.20 39.54 o
4 14 0 253.55 256.74 44.26 o
5 14 0 72.13 120.13 44.30 o
6 14 0 318.65 300.96 51.78 o
7 14 0 26.19 79.32 58.64 o
1 15 0 145.86 122.28 51.65 o
2 15 0 1.71 43.08 61.23 o
3 15 0 129.71 93.09 46.98 o
4 15 0 19.37 4.73 38.28 o
5 15 0 36.17 65.82 46.04 o
6 15 0 16.67 85.60 51.64 o
0 16 0 510.07 464.82 70.11 o
1 16 0 16.39 24.05 46.82 o
2 16 0 746.52 689.61 54.43 o
3 16 0 287.05 262.97 41.17 o
4 16 0 691.09 733.67 53.14 o
5 16 0 123.25 124.81 42.57 o
6 16 0 133.78 148.82 60.89 o
1 17 0 18.29 51.89 53.12 o
2 17 0 56.86 75.13 61.31 o
3 17 0 44.41 31.42 48.52 o
4 17 0 13.96 5.89 49.12 o
5 17 0 41.02 52.84 54.82 o
6 17 0 7.24 -2.22 59.07 o
0 18 0 992.18 980.69 80.88 o
1 18 0 328.72 285.75 49.98 o
2 18 0 294.89 261.13 48.60 o
3 18 0 48.32 74.75 56.16 o
4 18 0 18.43 98.79 52.04 o
5 18 0 37.96 61.53 58.33 o
1 19 0 1.35 -17.75 55.25 o
2 19 0 110.79 36.95 46.06 o
3 19 0 3.11 11.16 49.34 o
4 19 0 21.30 65.89 65.38 o
5 19 0 28.48 44.37 56.32 o
0 20 0 264.43 297.05 103.49 o
1 20 0 810.55 788.75 58.19 o
2 20 0 417.83 425.47 60.17 o
3 20 0 492.46 639.47 63.97 o
4 20 0 232.26 265.24 56.38 o
1 21 0 0.61 -0.28 56.68 o
2 21 0 2.33 75.83 69.48 o
3 21 0 64.94 97.88 52.99 o
4 21 0 60.56 24.80 58.09 o
0 22 0 649.11 707.48 81.41 o
1 22 0 234.62 182.46 57.17 o
2 22 0 396.69 446.84 59.55 o
3 22 0 281.46 282.31 50.88 o
1 23 0 38.59 67.50 68.43 o
2 23 0 20.87 14.82 53.45 o
0 24 0 140.16 185.96 110.02 o
1 24 0 282.16 294.04 89.98 o
-7 0 1 858.93 815.67 67.67 o
-5 0 1 743.21 704.23 59.03 o
-3 0 1 1.70 3.67 54.22 o
-1 0 1 1744.46 2332.59 246.19 o
1 0 1 764.99 829.25 121.50 o
3 0 1 5717.61 5756.80 114.17 o
5 0 1 1712.92 1733.98 76.60 o
7 0 1 332.02 374.86 75.43 o
-8 1 1 42.58 88.09 56.32 o
-7 1 1 8.03 39.38 43.88 o
-6 1 1 168.81 156.64 42.74 o
-5 1 1 21.93 20.84 36.51 o
-4 1 1 749.72 729.84 48.30 o
-3 1 1 304.27 246.82 41.56 o
-2 1 1 1980.17 2181.72 76.35 o
-1 1 1 2069.84 2390.34 175.37 o
0 1 1 30297.83 31442.17 359.59 o
1 1 1 2046.42 2261.83 127.13 o
2 1 1 47431.57 46872.90 548.17 o
3 1 1 1403.55 1345.00 64.24 o
4 1 1 13832.70 13242.31 629.11 o
5 1 1 167.81 204.77 43.82 o
6 1 1 2210.68 2220.12 56.43 o
7 1 1 2.95 14.77 39.16 o
8 1 1 193.35 201.67 53.41 o
-8 2 1 7.73 6.16 50.12 o
-7 2 1 390.43 441.61 52.03 o
-6 2 1 5.43 32.45 36.75 o
-5 2 1 408.78 373.64 40.98 o
-4 2 1 758.69 726.08 47.70 o
-3 2 1 121.75 111.25 47.32 o
-2 2 1 1696.43 1729.14 80.47 o
-1 2 1 960.59 1109.25 167.42 o
0 2 1 13.41 61.32 121.80 o
1 2 1 1923.87 1969.19 82.83 o
2 2 1 7530.58 8088.59 127.35 o
3 2 1 26.95 40.63 43.34 o
4 2 1 5364.87 5106.68 178.92 o
5 2 1 540.86 520.97 42.47 o
6 2 1 416.35 367.84 40.32 o
7 2 1 369.56 393.69 43.88 o
8 2 1 22.44 22.35 55.49 o
-8 3 1 33.72 50.24 57.54 o
-7 3 1 0.30 -14.36 51.07 o
-6 3 1 174.71 222.37 43.88 o
-5 3 1 327.88 309.55 38.66 o
-4 3 1 226.96 219.44 41.69 o
-3 3 1 719.19 774.39 51.59 o
-2 3 1 1209.42 1139.92 59.74 o
-1 3 1 8485.15 9054.99 246.45 o
0 3 1 16963.34 17795.38 254.25 o
1 3 1 3452.52 3560.06 87.01 o
2 3 1 39402.85 38045.44 189.33 o
3 3 1 1047.48 1062.45 53.05 o
4 3 1 13258.66 12950.18 97.28 o
5 3 1 4.56 -5.91 43.23 o
6 3 1 1295.18 1313.68 47.16 o
7 3 1 87.87 130.33 50.24 o
8 3 1 81.24 85.63 47.04 o
-8 4 1 18.20 11.65 51.42 o
-7 4 1 2.73 -1.02 53.00 o
-6 4 1 127.41 100.97 44.13 o
-5 4 1 15.05 12.94 39.58 o
-4 4 1 327.11 355.60 43.45 o
-3 4 1 1578.02 1676.38 60.24 o
-2 4 1 809.21 867.54 69.38 o
-1 4 1 285.88 356.07 97.04 o
0 4 1 3976.32 4122.66 121.12 o
1 4 1 414.02 409.31 67.15 o
2 4 1 6333.24 6443.97 102.14 o
3 4 1 417.67 460.31 40.97 o
4 4 1 3141.79 3244.97 58.48 o
5 4 1 252.30 287.00 34.20 o
6 4 1 922.90 910.42 63.94 o
7 4 1 130.62 142.16 50.36 o
8 4 1 88.23 65.64 45.82 o
-8 5 1 55.43 73.93 51.24 o
-7 5 1 210.85 233.36 47.08 o
-6 5 1 196.56 194.02 47.99 o
-5 5 1 53.66 74.34 48.21 o
-4 5 1 126.28 128.18 39.73 o
-3 5 1 606.87 600.02 50.87 o
-2 5 1 605.01 596.59 54.93 o
-1 5 1 3110.19 3291.12 161.15 o
0 5 1 61.82 50.38 63.90 o
1 5 1 13538.88 13661.17 184.46 o
2 5 1 669.92 709.49 48.51 o
3 5 1 1749.32 1754.63 50.35 o
4 5 1 421.62 350.48 36.73 o
5 5 1 128.26 98.31 40.78 o
6 5 1 498.75 525.13 42.41 o
7 5 1 3.40 13.41 42.09 o
8 5 1 19.86 17.88 55.91 o
-8 6 1 18.18 12.35 72.99 o
-7 6 1 108.41 94.33 43.11 o
-6 6 1 0.87 46.07 45.08 o
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-3 6 1 65.65 95.29 42.78 o
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0 6 1 546.69 554.19 60.61 o
1 6 1 389.82 430.89 65.94 o
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3 6 1 363.84 380.97 40.21 o
4 6 1 20.40 30.44 39.12 o
5 6 1 61.59 73.28 37.33 o
6 6 1 404.47 409.04 45.12 o
7 6 1 53.88 68.74 40.81 o
8 6 1 41.71 57.99 58.82 o
-8 7 1 65.81 101.38 52.56 o
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-6 7 1 285.78 294.94 49.85 o
-5 7 1 18.10 61.39 42.40 o
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-3 7 1 297.12 277.03 50.28 o
-2 7 1 7307.35 7203.49 90.71 o
-1 7 1 568.85 477.09 63.27 o
0 7 1 5834.64 5749.28 104.96 o
1 7 1 71.28 115.03 49.39 o
2 7 1 5124.12 5010.33 76.66 o
3 7 1 205.77 224.25 40.99 o
4 7 1 1637.69 1609.57 46.53 o
5 7 1 42.10 47.65 38.99 o
6 7 1 171.67 188.29 40.77 o
7 7 1 21.00 37.93 51.55 o
8 7 1 11.22 48.93 53.23 o
-8 8 1 20.93 61.99 55.00 o
-7 8 1 273.85 247.16 56.32 o
-6 8 1 138.57 108.65 48.95 o
-5 8 1 677.91 705.33 61.61 o
-4 8 1 211.34 204.50 45.56 o
-3 8 1 10.51 23.70 43.34 o
-2 8 1 2888.34 2905.61 67.35 o
-1 8 1 385.14 440.69 53.25 o
0 8 1 6462.59 6685.71 89.07 o
1 8 1 74.67 118.19 50.81 o
2 8 1 345.25 387.57 43.95 o
3 8 1 1076.14 999.38 50.84 o
4 8 1 77.71 52.78 39.63 o
5 8 1 434.86 459.49 50.95 o
6 8 1 36.27 19.06 48.89 o
7 8 1 253.84 317.41 54.75 o
8 8 1 11.95 -25.27 64.20 o
-8 9 1 229.63 256.98 57.83 o
-7 9 1 80.35 23.53 71.26 o
-6 9 1 885.67 984.98 57.68 o
-5 9 1 239.14 249.76 51.06 o
-4 9 1 2136.11 2083.05 60.32 o
-3 9 1 45.54 51.09 36.78 o
-2 9 1 3744.29 3744.93 67.49 o
-1 9 1 16.96 27.38 44.14 o
0 9 1 13811.82 13964.04 190.09 o
1 9 1 594.34 531.76 63.75 o
2 9 1 7261.83 7189.39 105.52 o
3 9 1 471.03 486.35 47.09 o
4 9 1 1023.69 1076.43 58.84 o
5 9 1 139.98 138.56 48.99 o
6 9 1 465.40 449.08 48.65 o
7 9 1 36.80 66.09 54.58 o
-7 10 1 435.05 467.91 66.15 o
-6 10 1 20.46 9.56 46.99 o
-5 10 1 772.84 797.18 60.60 o
-4 10 1 162.53 216.76 38.82 o
-3 10 1 539.01 540.32 39.65 o
-2 10 1 271.31 388.87 52.80 o
-1 10 1 1017.74 1130.22 56.28 o
0 10 1 2377.68 2680.57 63.85 o
1 10 1 3368.15 3391.28 77.97 o
2 10 1 739.44 802.63 49.75 o
3 10 1 147.31 197.30 43.87 o
4 10 1 2.67 43.09 44.79 o
5 10 1 10.83 7.01 47.09 o
6 10 1 25.57 58.54 51.24 o
7 10 1 122.33 198.86 55.94 o
-7 11 1 93.22 73.05 64.59 o
-6 11 1 435.92 452.63 53.60 o
-5 11 1 316.32 328.69 46.66 o
-4 11 1 2736.08 2650.91 135.23 o
-3 11 1 456.36 452.88 42.55 o
-2 11 1 6665.19 6184.72 102.81 o
-1 11 1 595.27 540.99 48.99 o
0 11 1 2378.99 2371.21 77.61 o
1 11 1 1035.43 1066.72 54.86 o
2 11 1 1034.03 1050.05 57.31 o
3 11 1 137.07 181.41 38.25 o
4 11 1 890.16 888.09 50.63 o
5 11 1 3.88 54.96 48.27 o
6 11 1 199.90 164.43 55.81 o
7 11 1 36.63 61.39 49.56 o
-7 12 1 366.82 350.98 68.54 o
-6 12 1 136.33 144.76 53.34 o
-5 12 1 606.02 638.26 49.56 o
-4 12 1 675.67 724.47 46.99 o
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-1 12 1 20.31 56.16 42.33 o
0 12 1 44.04 53.19 51.42 o
1 12 1 85.94 142.37 45.39 o
2 12 1 169.47 179.50 36.91 o
3 12 1 288.23 267.17 40.36 o
4 12 1 184.50 189.17 47.03 o
5 12 1 455.54 476.68 51.86 o
6 12 1 181.04 137.58 60.44 o
7 12 1 90.89 121.23 60.90 o
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-6 13 1 147.05 124.94 50.14 o
-5 13 1 513.47 529.77 49.80 o
-4 13 1 269.26 274.84 50.04 o
-3 13 1 1695.70 1714.71 80.43 o
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-1 13 1 1151.74 1124.11 84.06 o
0 13 1 3510.59 3404.32 99.25 o
1 13 1 106.98 133.87 49.99 o
2 13 1 1111.33 1037.17 48.99 o
3 13 1 235.51 249.91 36.30 o
4 13 1 1007.67 1090.88 47.82 o
5 13 1 238.65 268.59 45.20 o
6 13 1 606.56 492.76 56.41 o
7 13 1 27.57 18.32 51.53 o
-7 14 1 81.45 142.52 86.01 o
-6 14 1 10.65 59.05 58.34 o
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-4 14 1 41.75 74.16 50.21 o
-3 14 1 469.23 428.47 42.08 o
-2 14 1 10.76 47.78 59.62 o
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0 14 1 16.27 22.50 51.86 o
1 14 1 243.23 292.89 54.92 o
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3 14 1 246.35 267.49 47.59 o
4 14 1 122.46 171.41 44.47 o
5 14 1 43.54 88.72 51.30 o
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5 15 1 130.32 159.26 53.05 o
6 15 1 138.14 149.70 59.43 o
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3 17 1 439.84 482.62 50.67 o
4 17 1 59.17 49.78 40.37 o
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6 17 1 15.08 53.56 59.49 o
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0 18 1 169.50 165.02 56.89 o
1 18 1 1.24 -13.49 53.17 o
2 18 1 110.02 142.49 55.70 o
3 18 1 69.97 106.63 44.96 o
4 18 1 1.52 12.86 40.37 o
5 18 1 66.61 129.69 50.58 o
-5 19 1 64.52 47.84 65.60 o
-4 19 1 80.85 145.80 63.06 o
-3 19 1 128.64 169.43 51.27 o
-2 19 1 654.38 702.87 61.98 o
-1 19 1 322.28 261.90 51.05 o
0 19 1 690.85 781.52 72.24 o
1 19 1 487.60 507.64 50.71 o
2 19 1 394.00 401.71 55.82 o
3 19 1 195.40 163.40 45.71 o
4 19 1 287.72 343.15 57.52 o
5 19 1 119.23 126.10 68.32 o
-5 20 1 63.79 79.26 59.74 o
-4 20 1 0.42 5.20 54.66 o
-3 20 1 29.35 98.78 57.96 o
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0 20 1 3.47 -8.88 61.37 o
1 20 1 31.29 58.66 56.02 o
2 20 1 39.95 34.34 53.43 o
3 20 1 14.84 53.09 46.75 o
4 20 1 26.30 -12.58 63.49 o
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0 21 1 362.71 450.23 73.04 o
1 21 1 224.68 147.92 73.88 o
2 21 1 351.66 482.07 79.01 o
3 21 1 326.91 309.15 47.78 o
4 21 1 154.53 217.30 57.57 o
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-1 4 15 16.28 45.82 51.11 o
0 4 15 7.59 75.61 42.39 o
1 4 15 25.21 -3.51 46.05 o
-4 5 15 87.96 99.66 69.03 o
-3 5 15 27.76 114.11 65.87 o
-2 5 15 285.24 327.39 57.75 o
-1 5 15 0.08 1.88 50.45 o
0 5 15 292.14 334.96 58.68 o
1 5 15 0.26 -32.47 45.40 o
-3 6 15 17.54 37.92 67.08 o
-2 6 15 37.52 39.15 51.05 o
-1 6 15 2.05 -7.67 57.46 o
0 6 15 55.00 8.40 56.29 o
1 6 15 1.49 14.90 45.71 o
-3 7 15 8.83 17.38 70.32 o
-2 7 15 191.15 105.08 54.94 o
-1 7 15 7.32 18.15 57.97 o
0 7 15 375.16 294.78 53.44 o
-3 8 15 34.46 37.70 60.21 o
-2 8 15 4.76 -14.43 51.42 o
-1 8 15 31.10 58.84 58.49 o
0 8 15 59.03 99.51 59.53 o
-2 9 15 279.14 285.11 77.16 o
-1 9 15 89.60 119.71 48.60 o
-2 0 16 53.85 225.52 128.21 o
0 0 16 86.33 40.79 57.76 o
-2 1 16 0.00 55.59 51.68 o
-1 1 16 2.66 11.77 46.68 o
0 1 16 12.32 -3.68 43.43 o
-2 2 16 231.89 170.33 49.09 o
-1 2 16 3.88 21.10 56.87 o
0 2 16 210.24 198.47 42.82 o
-2 3 16 0.53 17.47 52.62 o
-1 3 16 2.10 2.18 58.03 o
-2 4 16 181.20 176.80 55.34 o
-1 4 16 24.58 48.04 58.01 o