#------------------------------------------------------------------------------
#$Date: 2021-05-26 08:02:04 +0300 (Wed, 26 May 2021) $
#$Revision: 265498 $
#$URL: file:///home/coder/svn-repositories/cod/hkl/2/10/88/2108828.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_2108828
_cell_angle_alpha                90.000
_cell_angle_beta                 90.000
_cell_angle_gamma                90.000
_cell_length_a                   5.9970
_cell_length_b                   13.2670
_cell_length_c                   31.7900
_exptl_crystal_F_000             1024.00
_reflns_d_resolution_high        0.8583
_cod_data_source_file            eb50681300minUV_1GPasup25.hkl
_cod_data_source_block           1300minUV_1GPa
_shelx_title                     '  1300minUV.res'
_shelx_refln_list_code           4
_shelx_f_calc_maximum            84.26
_shelx_f_squared_multiplier      1.000
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -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
2 0 0 151.77 182.17 26.11 o
4 0 0 615.25 839.43 86.51 o
2 1 0 824.62 774.03 58.05 o
3 1 0 994.08 858.93 42.70 o
4 1 0 3.83 4.44 7.94 o
5 1 0 93.98 170.98 49.19 o
2 2 0 868.61 914.71 52.70 o
3 2 0 3696.47 3674.03 97.54 o
4 2 0 162.33 212.51 47.31 o
5 2 0 9.94 9.06 18.86 o
6 2 0 18.00 -18.36 22.60 o
1 3 0 2386.63 2028.21 163.76 o
2 3 0 71.11 87.38 15.51 o
3 3 0 80.27 98.86 22.82 o
4 3 0 5.35 20.31 18.95 o
5 3 0 8.90 14.82 28.00 o
6 3 0 2.17 0.53 50.78 o
0 4 0 71.58 154.10 32.04 o
1 4 0 837.39 1035.13 49.31 o
2 4 0 0.11 -2.71 10.69 o
3 4 0 816.73 841.09 67.41 o
4 4 0 11.47 -7.21 15.03 o
5 4 0 2.13 -28.06 28.06 o
6 4 0 5.08 1.89 27.50 o
1 5 0 245.19 242.16 24.57 o
2 5 0 307.28 317.14 38.44 o
3 5 0 0.70 -4.35 12.08 o
4 5 0 78.92 94.30 26.25 o
5 5 0 3.12 -0.50 21.18 o
6 5 0 0.02 11.61 25.80 o
0 6 0 1224.38 1530.47 184.20 o
1 6 0 15.07 25.99 9.69 o
2 6 0 11.60 12.61 11.72 o
3 6 0 170.51 192.68 34.51 o
4 6 0 37.60 53.74 16.73 o
5 6 0 0.37 34.50 29.57 o
6 6 0 1.24 -50.30 50.30 o
1 7 0 32.80 71.65 24.67 o
2 7 0 53.59 55.57 28.64 o
3 7 0 0.07 -1.61 18.96 o
4 7 0 24.18 63.06 25.55 o
5 7 0 0.02 2.35 38.78 o
6 7 0 2.92 -22.25 31.08 o
1 8 0 234.36 262.69 75.61 o
2 8 0 1.74 -29.23 29.23 o
3 8 0 136.93 200.65 45.13 o
4 8 0 52.10 89.57 104.92 o
5 8 0 0.18 38.94 81.99 o
2 9 0 211.19 296.22 91.48 o
3 9 0 83.28 287.24 100.79 o
4 9 0 1.59 29.06 74.30 o
5 9 0 0.02 9.39 33.64 o
2 0 1 22.42 17.80 4.34 o
3 0 1 85.67 93.85 16.71 o
4 0 1 1020.49 1295.15 75.26 o
5 0 1 6.50 54.85 21.25 o
-5 1 1 69.81 48.89 18.03 o
-4 1 1 14.65 13.84 14.99 o
-3 1 1 40.10 30.33 9.67 o
-2 1 1 991.32 912.58 53.75 o
2 1 1 991.75 957.47 65.41 o
3 1 1 40.04 50.75 9.08 o
4 1 1 14.62 6.64 10.95 o
5 1 1 69.81 83.87 34.48 o
6 1 1 5.09 -46.12 46.12 o
-6 2 1 6.86 -21.82 35.80 o
-5 2 1 0.11 -18.21 19.59 o
-4 2 1 62.06 76.78 29.05 o
-3 2 1 146.96 151.76 17.98 o
-2 2 1 214.51 180.43 23.91 o
2 2 1 214.47 216.09 25.61 o
3 2 1 147.05 177.56 20.34 o
4 2 1 62.11 70.40 28.90 o
5 2 1 0.11 -21.46 21.46 o
6 2 1 6.86 -10.40 30.15 o
-6 3 1 9.27 -38.46 38.46 o
-5 3 1 3.66 -9.48 27.59 o
-4 3 1 87.43 94.95 32.81 o
-3 3 1 390.19 352.63 28.92 o
-2 3 1 3788.46 3859.63 119.59 o
-1 3 1 2934.85 2923.28 138.36 o
1 3 1 2935.44 3101.84 180.79 o
2 3 1 3787.54 3939.60 118.34 o
3 3 1 390.30 390.95 37.52 o
4 3 1 87.60 48.70 21.07 o
5 3 1 3.67 -2.37 16.59 o
6 3 1 9.25 1.39 56.39 o
-6 4 1 3.74 41.77 42.55 o
-5 4 1 14.83 10.12 32.92 o
-4 4 1 30.48 22.42 25.50 o
-3 4 1 112.65 105.82 23.15 o
-2 4 1 43.12 37.41 8.90 o
-1 4 1 593.74 575.58 45.60 o
0 4 1 355.87 324.69 68.24 o
1 4 1 593.47 592.46 42.99 o
2 4 1 43.02 44.87 12.14 o
3 4 1 112.44 101.39 22.83 o
4 4 1 30.51 17.34 12.74 o
5 4 1 14.83 8.08 26.96 o
6 4 1 3.73 40.35 33.20 o
-6 5 1 2.19 13.34 21.77 o
-5 5 1 23.04 -2.70 37.71 o
-4 5 1 31.11 30.79 33.47 o
-3 5 1 563.38 590.26 57.36 o
-2 5 1 1115.18 1184.21 68.82 o
-1 5 1 642.91 691.47 55.25 o
0 5 1 2112.37 1998.38 110.24 o
1 5 1 643.02 773.50 55.56 o
2 5 1 1115.38 1243.69 68.36 o
3 5 1 562.55 594.88 60.37 o
4 5 1 31.09 14.86 22.14 o
5 5 1 23.05 22.35 27.29 o
6 5 1 2.20 8.32 38.18 o
-6 6 1 3.37 57.26 37.22 o
-5 6 1 5.09 6.79 28.64 o
-4 6 1 18.29 10.40 17.99 o
-3 6 1 67.04 66.78 35.40 o
-2 6 1 2.84 -11.41 11.41 o
-1 6 1 129.53 140.88 31.55 o
0 6 1 792.91 803.93 68.01 o
1 6 1 129.63 146.35 23.03 o
2 6 1 2.83 -16.02 16.02 o
3 6 1 67.09 77.66 23.68 o
4 6 1 18.27 1.93 18.41 o
5 6 1 5.08 -7.05 27.36 o
6 6 1 3.37 34.20 69.94 o
-6 7 1 7.22 -14.79 57.90 o
-5 7 1 3.58 9.46 24.99 o
-4 7 1 82.86 47.18 24.32 o
-3 7 1 28.67 57.44 22.53 o
-2 7 1 220.84 173.34 38.78 o
-1 7 1 213.20 295.60 64.48 o
0 7 1 732.35 656.24 85.69 o
1 7 1 213.36 260.10 48.46 o
2 7 1 220.75 215.43 33.51 o
3 7 1 28.74 58.91 21.16 o
4 7 1 82.82 40.56 23.32 o
5 7 1 3.58 -24.82 25.22 o
-5 8 1 3.04 -30.85 79.02 o
-4 8 1 27.17 27.87 20.89 o
-3 8 1 23.25 45.95 30.24 o
-2 8 1 80.11 121.41 63.45 o
-1 8 1 7.08 12.74 22.39 o
0 8 1 28.85 -6.89 26.22 o
1 8 1 7.09 6.39 28.22 o
2 8 1 80.11 224.68 86.37 o
3 8 1 23.28 -13.66 25.56 o
4 8 1 27.17 -16.96 50.70 o
5 8 1 3.05 28.24 23.23 o
-5 9 1 9.32 -82.72 85.84 o
-4 9 1 8.68 72.46 74.72 o
-3 9 1 104.47 54.08 86.96 o
-2 9 1 19.26 62.13 67.80 o
-1 9 1 85.41 159.46 79.54 o
0 9 1 143.63 189.06 87.69 o
2 9 1 19.28 93.38 48.98 o
3 9 1 104.53 217.94 89.39 o
4 9 1 8.67 12.10 35.29 o
5 9 1 9.33 2.18 69.12 o
2 10 1 55.19 105.12 71.28 o
3 10 1 30.37 -31.15 56.35 o
4 10 1 0.58 -11.23 33.60 o
5 10 1 2.92 16.14 25.98 o
2 0 2 552.59 498.74 32.38 o
3 0 2 390.34 527.24 41.01 o
4 0 2 171.67 154.12 27.16 o
5 0 2 16.79 -19.02 19.02 o
-6 1 2 5.76 53.17 62.99 o
-5 1 2 60.03 84.08 89.48 o
-4 1 2 196.50 230.42 31.76 o
-3 1 2 169.50 160.13 20.09 o
-2 1 2 1148.24 1123.11 55.28 o
2 1 2 1146.72 1126.31 62.23 o
3 1 2 169.29 142.52 16.46 o
4 1 2 196.43 204.03 28.82 o
5 1 2 60.05 110.54 38.93 o
6 1 2 5.76 42.91 27.14 o
-6 2 2 11.85 -10.41 49.71 o
-5 2 2 105.41 97.95 70.96 o
-4 2 2 254.86 236.97 35.36 o
-3 2 2 185.26 170.32 20.57 o
-2 2 2 1315.29 1495.10 76.19 o
2 2 2 1315.58 1415.34 65.20 o
3 2 2 185.62 181.62 20.21 o
4 2 2 254.59 181.33 49.94 o
5 2 2 105.40 13.12 30.90 o
6 2 2 11.83 13.82 23.55 o
-6 3 2 13.89 15.24 31.42 o
-5 3 2 44.87 102.37 38.94 o
-4 3 2 161.97 195.04 44.85 o
-3 3 2 139.42 171.29 28.58 o
-2 3 2 1346.58 1323.73 77.99 o
-1 3 2 1629.64 1448.50 134.12 o
1 3 2 1629.95 1702.51 154.51 o
2 3 2 1347.15 1397.01 70.36 o
3 3 2 139.21 204.49 29.29 o
4 3 2 162.03 218.11 48.83 o
5 3 2 44.91 12.39 25.79 o
6 3 2 13.93 -15.28 24.04 o
-6 4 2 13.51 4.39 23.66 o
-5 4 2 1.17 -16.73 30.82 o
-4 4 2 28.36 22.46 19.16 o
-3 4 2 667.19 709.05 68.63 o
-2 4 2 771.90 787.70 54.87 o
-1 4 2 2769.43 2626.14 111.50 o
0 4 2 4933.84 4977.79 178.75 o
1 4 2 2769.60 2770.70 100.11 o
2 4 2 772.09 810.10 50.89 o
3 4 2 666.55 715.96 62.82 o
4 4 2 28.37 18.32 21.42 o
5 4 2 1.17 11.92 31.58 o
6 4 2 13.52 42.55 43.65 o
-6 5 2 4.90 -0.49 48.18 o
-5 5 2 40.85 77.70 44.40 o
-4 5 2 80.70 47.50 20.08 o
-3 5 2 386.52 510.54 61.38 o
-2 5 2 144.14 151.62 25.94 o
-1 5 2 468.28 433.82 49.86 o
0 5 2 497.94 477.96 52.24 o
1 5 2 468.59 532.94 48.70 o
2 5 2 144.07 165.42 23.85 o
3 5 2 386.87 495.18 59.39 o
4 5 2 80.59 50.28 23.84 o
5 5 2 40.83 17.93 22.46 o
6 5 2 4.89 -30.42 32.15 o
-6 6 2 2.39 83.61 48.22 o
-5 6 2 13.29 25.28 20.02 o
-4 6 2 12.02 40.00 24.39 o
-3 6 2 425.39 420.61 57.31 o
-2 6 2 31.90 13.67 13.20 o
-1 6 2 1296.62 1584.06 149.56 o
0 6 2 964.48 727.08 70.57 o
1 6 2 1295.91 1259.72 83.01 o
2 6 2 31.84 29.83 18.32 o
3 6 2 425.13 468.18 62.21 o
4 6 2 12.01 -8.68 24.42 o
5 6 2 13.30 22.99 29.23 o
6 6 2 2.39 -45.33 45.33 o
-5 7 2 21.95 65.42 54.58 o
-4 7 2 21.36 27.02 16.90 o
-3 7 2 9.19 2.87 13.38 o
-2 7 2 6.12 -16.55 17.41 o
-1 7 2 499.47 475.27 76.90 o
0 7 2 212.91 201.59 47.62 o
1 7 2 499.22 511.57 63.28 o
2 7 2 6.13 -7.99 15.46 o
3 7 2 9.18 40.85 28.59 o
4 7 2 21.37 -29.20 45.56 o
5 7 2 21.94 21.78 26.44 o
-5 8 2 3.74 23.20 50.66 o
-4 8 2 176.27 106.26 66.34 o
-3 8 2 323.23 361.70 94.56 o
-2 8 2 4.40 -21.31 21.31 o
-1 8 2 24.73 25.39 17.28 o
0 8 2 318.75 335.16 88.15 o
1 8 2 24.66 66.24 28.50 o
2 8 2 4.41 43.67 24.68 o
3 8 2 323.22 423.41 71.30 o
4 8 2 176.30 123.59 69.31 o
5 8 2 3.73 -43.50 50.13 o
-5 9 2 1.25 103.72 89.91 o
-4 9 2 30.64 16.87 25.63 o
-3 9 2 60.73 50.55 41.19 o
-2 9 2 87.23 28.09 41.24 o
-1 9 2 59.27 30.44 37.17 o
0 9 2 395.41 521.66 132.64 o
1 9 2 59.18 45.02 43.04 o
2 9 2 87.16 -49.63 49.63 o
3 9 2 60.60 121.35 117.96 o
4 9 2 30.64 71.66 51.84 o
5 9 2 1.25 -41.47 45.06 o
-3 10 2 88.63 -6.40 45.68 o
-2 10 2 38.27 24.61 17.09 o
-1 10 2 93.50 1.03 44.39 o
0 10 2 109.75 75.22 48.92 o
1 10 2 93.42 13.58 41.49 o
3 10 2 88.57 96.06 67.11 o
4 10 2 7.50 174.56 103.88 o
5 10 2 8.52 -16.23 55.55 o
3 11 2 9.92 85.60 67.89 o
4 11 2 2.15 -48.41 59.97 o
2 0 3 527.15 448.57 31.76 o
3 0 3 676.95 675.08 37.73 o
4 0 3 9.71 24.78 10.05 o
5 0 3 18.17 4.40 26.88 o
-6 1 3 25.55 24.98 47.71 o
-5 1 3 86.10 134.60 44.82 o
-4 1 3 66.39 56.49 18.57 o
-3 1 3 423.09 518.00 37.70 o
-2 1 3 2172.09 1997.73 76.49 o
2 1 3 2172.99 2040.31 87.18 o
3 1 3 423.74 499.60 35.62 o
4 1 3 66.49 56.06 14.14 o
5 1 3 86.07 69.76 31.75 o
6 1 3 25.54 34.69 59.74 o
-6 2 3 5.13 -17.23 51.03 o
-5 2 3 5.87 -21.58 21.58 o
-4 2 3 43.17 34.44 22.84 o
-3 2 3 2.80 3.00 6.20 o
-2 2 3 523.25 610.03 42.94 o
2 2 3 523.11 615.88 45.01 o
3 2 3 2.81 9.77 5.78 o
4 2 3 43.21 34.13 12.47 o
5 2 3 5.86 -17.98 17.98 o
6 2 3 5.12 7.77 34.47 o
-6 3 3 1.09 50.23 30.58 o
-5 3 3 4.61 11.09 30.48 o
-4 3 3 91.59 57.60 24.09 o
-3 3 3 316.22 334.12 37.31 o
-2 3 3 755.68 803.07 62.13 o
-1 3 3 5784.73 5541.20 265.31 o
1 3 3 5783.05 5822.09 190.05 o
2 3 3 756.01 794.75 59.74 o
3 3 3 315.98 377.11 42.40 o
4 3 3 91.51 75.52 42.97 o
5 3 3 4.61 25.57 19.13 o
6 3 3 1.09 -25.73 25.73 o
-6 4 3 2.03 15.26 52.97 o
-5 4 3 7.90 27.59 26.21 o
-4 4 3 16.26 25.56 13.15 o
-3 4 3 36.11 48.49 20.68 o
-2 4 3 567.66 651.15 54.36 o
-1 4 3 129.28 90.58 20.60 o
0 4 3 119.46 103.22 24.71 o
1 4 3 129.75 125.39 20.41 o
2 4 3 568.85 719.72 62.49 o
3 4 3 36.00 36.41 13.24 o
4 4 3 16.19 33.48 22.94 o
5 4 3 7.91 35.89 29.22 o
6 4 3 2.03 -10.23 19.51 o
-6 5 3 3.56 11.19 24.12 o
-5 5 3 0.61 9.55 33.72 o
-4 5 3 21.67 15.01 28.16 o
-3 5 3 33.93 50.06 22.38 o
-2 5 3 1491.11 1595.74 104.94 o
-1 5 3 1623.10 1684.33 97.49 o
0 5 3 1168.17 1074.01 78.62 o
1 5 3 1621.70 1673.56 85.11 o
2 5 3 1491.28 1638.87 91.61 o
3 5 3 33.99 39.30 18.85 o
4 5 3 21.70 -25.31 25.31 o
5 5 3 0.61 4.61 32.85 o
6 5 3 3.56 -28.84 28.84 o
-6 6 3 9.94 27.74 61.09 o
-5 6 3 25.83 26.51 63.39 o
-4 6 3 122.52 105.27 41.87 o
-3 6 3 1.26 16.71 17.53 o
-2 6 3 321.62 298.89 48.28 o
-1 6 3 241.59 202.84 38.07 o
0 6 3 27.29 8.30 10.66 o
1 6 3 241.77 209.77 23.83 o
2 6 3 321.60 381.72 45.76 o
3 6 3 1.27 -0.72 18.88 o
4 6 3 122.41 150.99 35.04 o
5 6 3 25.86 -26.50 43.77 o
6 6 3 9.94 4.66 44.49 o
-5 7 3 0.33 -64.28 64.28 o
-4 7 3 87.82 73.99 35.28 o
-3 7 3 145.22 221.75 71.12 o
-2 7 3 19.08 25.94 15.99 o
-1 7 3 338.79 322.07 49.73 o
0 7 3 603.28 691.77 76.94 o
1 7 3 338.31 287.77 35.02 o
2 7 3 19.12 26.42 14.22 o
3 7 3 145.36 204.08 38.47 o
4 7 3 87.90 53.95 37.75 o
5 7 3 0.33 9.60 26.80 o
-5 8 3 3.18 -70.58 70.58 o
-4 8 3 63.46 62.46 73.04 o
-3 8 3 82.25 71.25 48.34 o
-2 8 3 30.57 26.39 15.78 o
-1 8 3 64.25 90.29 31.26 o
0 8 3 711.24 717.98 96.35 o
1 8 3 64.19 80.04 32.24 o
2 8 3 30.55 31.85 14.13 o
3 8 3 82.22 93.89 32.76 o
4 8 3 63.42 9.78 32.69 o
5 8 3 3.18 66.75 43.83 o
-5 9 3 2.43 -76.44 171.16 o
-4 9 3 21.12 -9.47 32.85 o
-3 9 3 11.44 33.30 33.79 o
-2 9 3 13.15 8.54 15.84 o
-1 9 3 15.01 -5.80 11.36 o
0 9 3 22.95 5.20 32.23 o
1 9 3 15.05 -43.12 43.12 o
2 9 3 13.16 8.05 29.24 o
3 9 3 11.48 32.38 29.92 o
4 9 3 21.17 -16.11 46.54 o
5 9 3 2.43 -69.96 69.96 o
-5 10 3 0.89 -98.25 98.25 o
-4 10 3 7.08 52.96 123.16 o
-3 10 3 7.73 30.70 22.83 o
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-1 10 3 124.71 163.24 64.20 o
0 10 3 58.43 70.07 36.03 o
1 10 3 124.61 415.99 128.82 o
2 10 3 78.94 95.43 74.55 o
3 10 3 7.78 35.91 48.23 o
4 10 3 7.09 -22.01 30.99 o
5 10 3 0.89 -7.34 43.29 o
-3 11 3 4.05 23.82 63.87 o
-1 11 3 27.52 -5.14 28.92 o
0 11 3 0.19 -11.74 30.97 o
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3 11 3 4.06 -62.45 62.45 o
4 11 3 0.38 -73.95 73.95 o
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4 0 4 4.21 -12.31 12.31 o
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-5 1 4 22.37 46.98 12.73 o
-4 1 4 174.71 110.99 25.79 o
-3 1 4 82.82 106.90 17.37 o
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2 1 4 325.17 272.76 28.38 o
3 1 4 83.00 140.52 18.93 o
4 1 4 174.74 174.73 34.66 o
5 1 4 22.41 10.22 18.59 o
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-6 2 4 13.90 -18.13 73.77 o
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3 2 4 238.44 244.52 25.79 o
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5 2 4 6.40 39.00 21.85 o
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1 3 4 7097.76 6952.83 310.43 o
2 3 4 140.48 118.52 24.15 o
3 3 4 362.26 430.91 45.60 o
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5 3 4 34.07 24.58 17.72 o
6 3 4 1.22 40.43 24.16 o
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-4 4 4 16.46 49.98 29.84 o
-3 4 4 264.57 285.52 45.37 o
-2 4 4 100.07 91.96 19.16 o
-1 4 4 1.60 -8.61 9.97 o
0 4 4 2951.73 2500.91 144.93 o
1 4 4 1.56 8.08 9.43 o
2 4 4 100.26 97.02 20.40 o
3 4 4 264.83 263.43 41.71 o
4 4 4 16.38 54.46 22.84 o
5 4 4 21.75 18.89 24.42 o
6 4 4 0.08 -37.63 80.77 o
-6 5 4 0.29 -45.21 117.02 o
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-2 5 4 244.62 277.36 42.80 o
-1 5 4 554.15 539.00 56.33 o
0 5 4 2535.08 2171.95 184.05 o
1 5 4 554.76 537.49 47.28 o
2 5 4 244.47 287.87 31.14 o
3 5 4 99.33 112.64 34.16 o
4 5 4 32.59 169.82 45.80 o
5 5 4 3.65 8.75 27.27 o
6 5 4 0.28 101.58 64.36 o
-6 6 4 8.13 -41.77 48.72 o
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-3 6 4 1.31 -8.94 18.12 o
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2 6 4 338.48 455.15 50.88 o
3 6 4 1.31 -28.83 28.83 o
4 6 4 194.96 279.35 62.50 o
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