#------------------------------------------------------------------------------
#$Date: 2017-07-25 11:46:04 +0300 (Tue, 25 Jul 2017) $
#$Revision: 199049 $
#$URL: file:///home/coder/svn-repositories/cod/hkl/2/10/80/2108077.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_2108077
_cell_angle_alpha                90.000
_cell_angle_beta                 90.000
_cell_angle_gamma                120.000
_cell_length_a                   20.6877
_cell_length_b                   20.6877
_cell_length_c                   9.0563
_exptl_crystal_F_000             1461.00
_reflns_d_resolution_high        0.7983
_cod_data_source_file            ps50561S_296Ksup12.hkl
_cod_data_source_block           1S_296K
_shelx_title                     ' Br2Py_Co_RT in P-3'
_shelx_refln_list_code           4
_shelx_f_calc_maximum            379.31
_shelx_f_squared_multiplier      1.000
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -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
0 1 0 73046.08 38290.48 87.45 o
-1 2 0 994.59 960.05 329.17 o
0 2 0 433.66 3145.12 128.92 o
-2 3 0 1288.24 1054.91 118.59 o
-1 3 0 1233.81 1775.16 39.09 o
0 3 0 7.41 208.93 45.84 o
-3 4 0 20.01 26.73 14.99 o
-2 4 0 129.86 270.36 23.58 o
-1 4 0 34053.17 33700.11 1080.43 o
0 4 0 52271.79 50481.48 1693.66 o
-4 5 0 50672.79 48534.97 1736.59 o
-3 5 0 137.86 103.41 15.58 o
-2 5 0 143873.45 141378.72 4639.16 o
-1 5 0 35682.29 35934.31 1139.04 o
0 5 0 41386.25 43747.23 1467.35 o
-5 6 0 68590.62 68518.21 2276.26 o
-4 6 0 160.25 162.52 35.61 o
-3 6 0 26757.60 25116.18 870.02 o
-2 6 0 1206.76 1233.47 61.93 o
-1 6 0 51959.90 51781.83 1827.23 o
0 6 0 3848.66 5329.27 187.33 o
-6 7 0 7579.03 7800.30 257.55 o
-5 7 0 202.14 294.69 37.98 o
-4 7 0 2896.97 3722.36 136.83 o
-3 7 0 40.23 14.59 19.74 o
-2 7 0 3163.64 3809.39 188.16 o
-1 7 0 16557.65 14563.08 508.96 o
0 7 0 89.95 155.11 35.73 o
-7 8 0 1696.26 1731.70 99.67 o
-6 8 0 4763.33 5008.85 203.88 o
-5 8 0 6741.16 6025.37 222.37 o
-4 8 0 15972.96 16393.10 560.71 o
-3 8 0 15200.83 15384.87 514.32 o
-2 8 0 4388.77 5314.44 205.91 o
-1 8 0 1597.38 1778.91 112.55 o
0 8 0 10127.35 10179.11 391.51 o
-8 9 0 9727.09 8924.37 324.55 o
-7 9 0 6417.59 6745.53 248.90 o
-6 9 0 2340.30 2334.96 113.14 o
-5 9 0 8375.23 8338.08 283.90 o
-4 9 0 284.90 294.84 48.13 o
-3 9 0 523.30 374.18 50.02 o
-2 9 0 522.63 446.57 52.12 o
-1 9 0 2929.60 2971.82 134.79 o
0 9 0 64.85 99.22 31.46 o
-9 10 0 5637.13 5356.77 270.85 o
-8 10 0 12699.80 12641.53 457.50 o
-7 10 0 12576.52 12192.97 442.35 o
-6 10 0 64.51 51.29 31.27 o
-5 10 0 2193.39 2121.81 117.28 o
-4 10 0 7190.13 6486.37 261.13 o
-3 10 0 17997.20 17652.27 591.76 o
-2 10 0 12.55 28.36 32.25 o
-1 10 0 9495.61 9092.64 362.00 o
0 10 0 27.19 83.54 34.89 o
-10 11 0 2578.12 2967.57 135.12 o
-9 11 0 5694.24 5483.54 208.63 o
-8 11 0 29.91 73.89 35.53 o
-7 11 0 15308.62 15438.07 540.01 o
-6 11 0 2471.32 2679.89 129.88 o
-5 11 0 9120.45 9139.84 344.45 o
-4 11 0 2839.45 3133.73 143.64 o
-3 11 0 741.55 713.57 60.68 o
-2 11 0 1463.90 1412.62 92.83 o
-1 11 0 1931.11 2085.95 113.74 o
0 11 0 324.02 286.01 51.76 o
-11 12 0 290.55 217.10 50.99 o
-10 12 0 4786.24 4647.28 217.21 o
-9 12 0 124.42 153.68 41.21 o
-8 12 0 264.91 241.05 48.19 o
-7 12 0 1133.53 1217.67 138.99 o
-6 12 0 3703.49 4074.64 178.10 o
-5 12 0 259.00 250.04 49.42 o
-4 12 0 99.31 111.77 38.94 o
-3 12 0 350.33 288.07 52.56 o
-2 12 0 2774.65 2853.97 147.72 o
-1 12 0 1173.59 1173.33 112.36 o
0 12 0 538.16 787.20 75.45 o
-12 13 0 1835.47 1534.68 179.94 o
-11 13 0 678.87 660.13 74.70 o
-10 13 0 1545.49 1402.22 94.13 o
-9 13 0 916.81 1100.83 105.16 o
-8 13 0 4557.10 4156.16 193.73 o
-7 13 0 825.40 787.86 69.61 o
-6 13 0 104.32 128.46 42.22 o
-5 13 0 1348.68 1857.85 152.09 o
-4 13 0 66.21 92.06 41.48 o
-3 13 0 72.25 44.82 42.68 o
-2 13 0 1637.64 1773.69 113.92 o
-1 13 0 912.34 663.01 80.29 o
0 13 0 861.65 1097.71 108.84 o
-13 14 0 0.41 42.87 65.81 o
-12 14 0 4631.64 5031.69 274.61 o
-11 14 0 120.22 81.82 57.41 o
-10 14 0 311.01 267.69 58.18 o
-9 14 0 2.89 27.58 44.40 o
-8 14 0 1382.87 1085.42 106.67 o
-7 14 0 687.96 791.48 75.88 o
-6 14 0 6428.38 5789.55 262.41 o
-5 14 0 248.46 168.62 57.77 o
-4 14 0 760.83 841.65 94.06 o
-3 14 0 1342.68 1408.78 146.82 o
-2 14 0 4082.69 4389.93 284.67 o
-1 14 0 265.84 136.07 75.08 o
0 14 0 29.02 944.17 171.74 o
-14 15 0 23.68 65.49 79.73 o
-13 15 0 833.07 900.82 130.73 o
-12 15 0 123.81 131.08 74.54 o
-11 15 0 33.37 145.54 64.84 o
-10 15 0 176.88 240.71 95.60 o
-9 15 0 2964.13 3228.21 219.84 o
-8 15 0 28.18 100.97 61.08 o
-7 15 0 121.68 78.55 56.87 o
-6 15 0 472.42 525.02 82.58 o
-5 15 0 2763.39 2265.10 165.27 o
-4 15 0 123.04 90.92 59.52 o
-3 15 0 0.69 77.67 68.81 o
-2 15 0 208.31 233.62 94.11 o
-1 15 0 0.98 32.56 86.01 o
0 15 0 0.65 167.26 105.21 o
-15 16 0 604.01 422.60 119.05 o
-14 16 0 4713.53 5192.96 351.24 o
-13 16 0 40.83 150.05 103.04 o
-12 16 0 53.93 76.38 79.73 o
-11 16 0 61.98 63.82 76.30 o
-10 16 0 815.57 976.31 140.49 o
-9 16 0 711.14 385.93 101.19 o
-8 16 0 323.64 214.03 87.30 o
-7 16 0 138.64 129.31 82.78 o
-6 16 0 1754.84 1558.35 167.49 o
-5 16 0 629.64 723.62 124.95 o
-4 16 0 212.71 384.25 101.62 o
-3 16 0 116.57 84.11 85.44 o
-2 16 0 87.29 69.71 87.05 o
-1 16 0 101.87 162.63 100.57 o
0 16 0 74.83 466.39 130.51 o
-16 17 0 302.73 283.01 112.32 o
-15 17 0 320.85 467.83 119.31 o
-14 17 0 1468.61 1659.36 257.63 o
-13 17 0 513.53 742.31 136.59 o
-12 17 0 122.86 104.32 81.78 o
-11 17 0 97.44 130.94 99.09 o
-10 17 0 1151.59 944.15 173.21 o
-9 17 0 28.30 46.13 78.06 o
-8 17 0 93.27 225.14 94.85 o
-7 17 0 8.62 145.15 89.09 o
-6 17 0 1457.84 1611.04 343.29 o
-5 17 0 149.44 113.46 86.67 o
-4 17 0 107.61 191.11 96.46 o
-3 17 0 141.09 103.18 100.43 o
-2 17 0 215.47 229.68 110.61 o
-1 17 0 507.38 812.01 138.38 o
0 17 0 437.28 848.19 158.35 o
-17 18 0 24.95 183.77 108.83 o
-16 18 0 328.84 277.74 121.60 o
-15 18 0 839.58 802.58 144.00 o
-14 18 0 102.25 90.76 109.77 o
-13 18 0 193.71 174.29 105.81 o
-12 18 0 304.80 309.64 155.04 o
-11 18 0 65.33 25.85 96.77 o
-10 18 0 123.81 217.83 110.89 o
-9 18 0 2.12 24.34 84.30 o
-8 18 0 2380.96 2565.79 219.54 o
-7 18 0 905.59 1285.59 158.81 o
-6 18 0 3064.93 3354.95 333.35 o
-5 18 0 1000.21 881.72 284.40 o
-4 18 0 285.57 80.78 98.98 o
-3 18 0 344.59 447.46 127.46 o
-2 18 0 2847.65 3024.11 271.39 o
-1 18 0 678.99 1043.04 177.53 o
0 18 0 488.50 747.26 155.55 o
-18 19 0 3.49 74.45 113.08 o
-17 19 0 359.23 398.00 131.43 o
-16 19 0 153.19 117.43 108.77 o
-15 19 0 709.71 1005.98 168.02 o
-14 19 0 81.75 172.46 110.93 o
-13 19 0 611.04 607.05 136.91 o
-12 19 0 126.49 120.55 100.85 o
-11 19 0 465.46 386.30 121.31 o
-10 19 0 60.28 96.84 100.40 o
-9 19 0 335.65 280.12 109.11 o
-8 19 0 240.56 170.52 104.33 o
-7 19 0 721.76 924.40 150.10 o
-6 19 0 287.99 224.80 119.25 o
-5 19 0 65.89 158.02 103.03 o
-4 19 0 52.72 176.67 112.56 o
-3 19 0 77.73 191.28 117.78 o
-2 19 0 563.22 264.82 125.27 o
-1 19 0 93.16 329.78 133.73 o
0 19 0 16.15 409.10 139.57 o
-19 20 0 106.04 110.82 126.44 o
-18 20 0 800.27 946.28 171.35 o
-17 20 0 36.01 190.62 123.30 o
-16 20 0 825.24 1004.48 164.98 o
-15 20 0 28.77 59.55 108.14 o
-14 20 0 265.07 287.83 145.16 o
-13 20 0 17.05 69.14 101.78 o
-12 20 0 177.79 195.79 138.08 o
-11 20 0 68.35 44.07 110.17 o
-10 20 0 18.93 134.22 101.40 o
-9 20 0 60.23 52.32 101.71 o
-8 20 0 50.38 730.31 160.90 o
-7 20 0 13.12 83.88 106.53 o
-6 20 0 330.51 148.68 121.34 o
-5 20 0 4.91 21.97 112.34 o
-4 20 0 224.23 312.87 129.08 o
-3 20 0 2.16 107.55 115.57 o
-2 20 0 162.21 147.99 125.79 o
-1 20 0 168.39 107.63 132.29 o
0 20 0 379.69 448.97 156.94 o
-20 21 0 3.07 31.78 129.06 o
-19 21 0 112.22 185.59 131.31 o
-18 21 0 355.14 589.99 204.53 o
-17 21 0 0.96 83.13 123.64 o
-16 21 0 88.80 166.32 128.62 o
-15 21 0 2.32 54.84 123.68 o
-14 21 0 430.05 340.34 130.72 o
-13 21 0 85.64 139.75 114.98 o
-12 21 0 192.54 289.30 147.31 o
-11 21 0 21.98 119.27 119.41 o
-10 21 0 467.82 203.98 110.12 o
-9 21 0 55.85 166.04 107.84 o
-8 21 0 51.63 92.77 109.39 o
-7 21 0 2.75 101.35 118.53 o
-6 21 0 110.84 12.51 110.61 o
-5 21 0 23.22 249.00 133.59 o
-4 21 0 116.26 130.28 125.47 o
-3 21 0 22.31 114.44 125.87 o
-2 21 0 23.02 16.87 121.56 o
-1 21 0 257.61 295.34 142.31 o
0 21 0 3.80 204.87 153.13 o
-21 22 0 56.35 191.30 147.84 o
-20 22 0 77.82 145.92 144.02 o
-19 22 0 160.44 343.85 147.71 o
-18 22 0 129.11 134.66 127.56 o
-17 22 0 51.55 152.27 129.86 o
-16 22 0 136.22 192.12 151.18 o
-15 22 0 27.00 74.79 127.89 o
-14 22 0 147.36 163.31 119.01 o
-13 22 0 26.35 83.28 117.38 o
-12 22 0 196.71 353.83 137.24 o
-11 22 0 76.41 401.48 151.73 o
-10 22 0 1163.17 1365.39 199.21 o
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-8 22 0 520.19 800.29 164.60 o
-7 22 0 509.83 709.18 172.26 o
-6 22 0 1370.37 1549.28 207.69 o
-5 22 0 181.13 232.34 138.87 o
-4 22 0 283.75 151.57 143.30 o
-3 22 0 63.25 183.95 136.48 o
-2 22 0 618.96 977.25 201.05 o
-1 22 0 69.17 143.60 133.35 o
0 22 0 5.50 114.38 155.46 o
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-20 23 0 62.31 134.04 147.21 o
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-18 23 0 2.12 127.98 144.05 o
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-15 23 0 249.68 297.05 154.33 o
-14 23 0 32.31 81.52 120.78 o
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-12 23 0 79.60 77.76 134.86 o
-11 23 0 42.95 62.81 145.38 o
-10 23 0 4.50 27.34 123.02 o
-9 23 0 3.63 99.72 124.42 o
-8 23 0 1.03 55.96 127.45 o
-7 23 0 0.90 81.48 136.83 o
-6 23 0 203.11 239.68 150.61 o
-5 23 0 138.18 170.09 143.27 o
-4 23 0 205.07 473.26 172.51 o
-3 23 0 7.10 71.12 143.35 o
-2 23 0 123.08 74.23 151.77 o
-20 24 0 255.47 506.62 175.82 o
-19 24 0 23.39 133.85 148.58 o
-18 24 0 131.36 146.11 145.79 o
-17 24 0 25.16 88.23 159.10 o
-16 24 0 99.94 199.10 158.97 o
-15 24 0 0.08 100.56 136.10 o
-14 24 0 23.10 72.64 131.51 o
-13 24 0 10.79 31.84 140.68 o
-12 24 0 69.73 211.95 148.19 o
-11 24 0 9.73 102.78 158.15 o
-10 24 0 54.29 97.43 130.51 o
-9 24 0 15.45 32.68 130.72 o
-8 24 0 4.77 60.88 144.32 o
-7 24 0 47.78 117.17 143.89 o
-6 24 0 9.53 6.96 138.43 o
-5 24 0 75.96 138.26 154.45 o
-4 24 0 79.38 397.70 171.44 o
-18 25 0 23.09 51.72 154.23 o
-17 25 0 0.60 101.75 166.11 o
-16 25 0 193.28 244.27 146.36 o
-15 25 0 22.22 117.83 145.69 o
-14 25 0 147.51 237.39 151.66 o
-13 25 0 162.32 209.45 168.48 o
-12 25 0 311.51 477.01 184.60 o
-11 25 0 13.83 178.28 149.55 o
-10 25 0 9.71 257.40 162.67 o
-9 25 0 12.48 243.60 153.43 o
-8 25 0 11.55 70.30 143.90 o
-7 25 0 3.20 102.64 158.14 o
0 0 1 56915.31 59034.23 2005.00 o
-1 1 1 20.26 386.98 175.30 o
0 1 1 413.66 2770.53 94.21 o
1 1 1 11802.25 13414.53 984.79 o
-3 2 1 1215.59 1704.74 99.76 o
-2 2 1 115.05 78.13 10.60 o
-1 2 1 969.98 872.51 127.25 o
0 2 1 22942.81 23541.94 650.18 o
1 2 1 3017.72 3601.27 115.52 o
2 2 1 73426.63 66799.44 2538.12 o
-5 3 1 2864.36 1862.57 61.36 o
-4 3 1 91.09 20.23 37.77 o
-3 3 1 32150.88 41506.38 1318.35 o
-2 3 1 1305.65 3814.28 148.53 o
-1 3 1 2617.64 3156.99 113.11 o
0 3 1 2515.80 3130.88 106.66 o
1 3 1 9860.58 8965.42 252.36 o
2 3 1 9979.22 9015.17 249.85 o
3 3 1 3489.33 3032.91 135.76 o
-7 4 1 13216.45 12398.07 409.11 o
-6 4 1 2025.30 2228.60 113.99 o
-5 4 1 5660.15 5719.29 302.46 o
-4 4 1 172.32 312.27 24.76 o
-3 4 1 11920.13 7927.18 622.53 o
-2 4 1 191.88 220.26 53.41 o
-1 4 1 1531.46 1925.98 101.32 o
0 4 1 9.72 39.19 14.38 o
1 4 1 4530.55 4209.90 152.96 o
2 4 1 510.23 407.01 26.16 o
3 4 1 2629.85 3047.69 141.74 o
4 4 1 14163.78 13017.19 447.29 o
-9 5 1 12481.46 12549.58 422.20 o
-8 5 1 18654.59 16391.91 572.23 o
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-6 5 1 14965.52 13433.38 456.41 o
-5 5 1 43.80 100.59 24.26 o
-4 5 1 31030.75 30930.67 854.55 o
-3 5 1 4181.75 4454.89 259.14 o
-2 5 1 2385.61 3775.66 143.80 o
-1 5 1 325.61 548.02 30.98 o
0 5 1 1476.39 1179.87 66.64 o
1 5 1 1052.95 1266.37 64.78 o
2 5 1 957.50 1108.59 81.26 o
3 5 1 7626.16 7127.18 238.35 o
4 5 1 3224.08 3971.79 162.84 o
5 5 1 8396.28 8132.19 296.35 o
-11 6 1 1092.14 1461.06 89.28 o
-10 6 1 335.23 286.42 40.35 o
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-7 6 1 9.60 21.54 24.27 o
-6 6 1 1943.08 1914.52 113.45 o
-5 6 1 420.14 523.08 63.08 o
-4 6 1 8883.56 8365.66 372.91 o
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0 6 1 5408.37 5296.72 171.73 o
1 6 1 15239.92 14045.21 483.47 o
2 6 1 20206.98 18008.83 585.93 o
3 6 1 4683.69 3864.89 147.51 o
4 6 1 3350.63 3182.58 144.15 o
5 6 1 476.05 415.25 51.43 o
6 6 1 13216.44 13800.81 500.19 o
-13 7 1 9.42 37.84 37.12 o
-12 7 1 11370.58 11794.23 406.01 o
-11 7 1 646.44 707.51 59.48 o
-10 7 1 7988.33 7006.44 279.27 o
-9 7 1 20974.87 19513.21 747.64 o
-8 7 1 4627.23 4739.94 239.74 o
-7 7 1 34.30 21.62 26.89 o
-6 7 1 2814.85 2852.67 136.84 o
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-4 7 1 9934.83 9878.02 382.17 o
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0 7 1 276.02 343.87 36.63 o
1 7 1 4995.06 4656.95 186.53 o
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6 7 1 273.44 313.54 45.46 o
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7 8 1 0.53 24.06 49.05 o
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-17 9 1 288.89 353.49 91.11 o
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-10 9 1 321.27 209.89 41.30 o
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-7 9 1 992.55 748.95 57.24 o
-6 9 1 11483.10 10582.86 411.75 o
-5 9 1 66.63 149.27 32.19 o
-4 9 1 3605.70 3404.51 172.06 o
-3 9 1 119.65 89.66 28.55 o
-2 9 1 1740.84 1982.19 101.72 o
-1 9 1 4785.49 5020.33 191.45 o
0 9 1 567.19 503.92 48.20 o
1 9 1 0.45 24.10 31.70 o
2 9 1 2466.93 2958.65 144.09 o
3 9 1 2745.05 2312.71 120.01 o
4 9 1 29.57 102.59 38.42 o
5 9 1 201.40 268.74 54.70 o
6 9 1 4447.40 4793.29 296.80 o
7 9 1 3451.58 3811.80 230.83 o
8 9 1 193.83 264.06 90.32 o
9 9 1 590.43 591.92 123.52 o
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-18 10 1 897.90 715.59 133.45 o
-17 10 1 549.00 478.94 118.68 o
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2 5 2 190.47 141.10 24.44 o
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-1 6 10 18.01 24.38 110.00 o
0 6 10 650.94 381.13 152.05 o
1 6 10 221.71 265.75 146.86 o
2 6 10 1.73 57.19 121.18 o
3 6 10 64.83 21.77 133.23 o
4 6 10 163.77 169.95 146.35 o
5 6 10 93.75 72.27 152.60 o
6 6 10 30.23 53.99 110.16 o
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0 7 10 0.60 18.41 123.24 o
1 7 10 13.99 57.61 137.39 o
2 7 10 41.66 44.01 137.34 o
3 7 10 38.66 83.20 141.95 o
4 7 10 24.69 165.85 166.02 o
5 7 10 123.38 162.52 121.78 o
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-11 8 10 40.28 32.95 96.53 o
-10 8 10 55.45 122.79 147.08 o
-9 8 10 86.27 40.46 97.12 o
-8 8 10 44.26 73.33 96.97 o
-7 8 10 31.00 110.93 96.55 o
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-1 8 10 3.59 70.15 113.29 o
0 8 10 0.00 24.63 141.38 o
1 8 10 3.54 14.87 136.31 o
2 8 10 103.65 71.39 132.39 o
3 8 10 4.84 155.88 210.92 o
4 8 10 28.05 298.84 287.06 o
-11 9 10 112.81 409.50 129.06 o
-10 9 10 8.93 26.68 110.47 o
-9 9 10 138.24 141.72 110.63 o
-8 9 10 173.75 271.98 124.68 o
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-1 9 10 1.93 92.05 138.39 o
0 9 10 0.31 12.99 142.63 o
1 9 10 17.26 158.10 167.20 o
2 9 10 46.53 97.99 112.71 o
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0 10 10 272.33 492.12 171.47 o
1 10 10 124.99 224.56 246.07 o
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1 2 11 4.83 4.42 141.32 o
2 2 11 175.61 1.47 178.12 o
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-2 3 11 10.19 5.89 144.27 o
-1 3 11 64.37 58.88 153.10 o
0 3 11 12.01 1.47 125.13 o
1 3 11 0.24 5.21 100.18 o
2 3 11 92.01 288.73 181.07 o
3 3 11 8.72 85.15 131.52 o
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0 4 11 0.01 93.82 122.17 o
1 4 11 8.58 1.47 125.43 o
2 4 11 58.56 150.15 166.35 o
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0 5 11 53.34 16.92 123.54 o
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