#------------------------------------------------------------------------------
#$Date: 2018-11-23 06:14:28 +0200 (Fri, 23 Nov 2018) $
#$Revision: 212146 $
#$URL: file:///home/coder/svn-repositories/cod/hkl/1/55/02/1550273.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_1550273
_cell_angle_alpha                90.000
_cell_angle_beta                 90.000
_cell_angle_gamma                90.000
_cell_length_a                   7.4852
_cell_length_b                   9.1733
_cell_length_c                   16.9951
_exptl_crystal_F_000             472.00
_reflns_d_resolution_high        0.7670
_cod_data_source_file            hb4269Isup2.hkl
_cod_data_source_block           I
_shelx_title                     ' mo_CU_I_229_0m_a.res in P2(1)2(1)2(1)'
_shelx_refln_list_code           4
_shelx_f_calc_maximum            83.96
_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 1258.78 1264.38 5.95 o
4 0 0 133.20 152.97 0.89 o
6 0 0 1130.11 1081.27 7.16 o
8 0 0 238.93 229.62 1.66 o
1 1 0 66.61 64.20 0.18 o
2 1 0 3885.17 3814.43 9.97 o
3 1 0 274.81 259.43 0.77 o
4 1 0 296.16 311.34 1.11 o
5 1 0 313.46 311.65 1.39 o
6 1 0 91.86 86.82 0.43 o
7 1 0 3.96 3.41 0.11 o
8 1 0 73.23 68.53 0.63 o
9 1 0 13.57 17.60 0.29 o
0 2 0 2040.58 2041.62 7.46 o
1 2 0 3003.23 2894.14 7.86 o
2 2 0 5289.44 5338.03 13.44 o
3 2 0 837.56 836.98 2.98 o
4 2 0 422.91 428.58 1.58 o
5 2 0 37.25 40.04 0.21 o
6 2 0 71.62 72.46 0.37 o
7 2 0 85.18 79.73 0.41 o
8 2 0 149.15 146.65 0.93 o
9 2 0 39.16 36.49 0.39 o
1 3 0 200.92 230.63 0.70 o
2 3 0 24.23 29.67 0.11 o
3 3 0 54.06 73.75 0.25 o
4 3 0 102.69 107.45 0.41 o
5 3 0 16.47 16.99 0.12 o
6 3 0 131.12 127.94 0.62 o
7 3 0 67.33 65.77 0.55 o
8 3 0 5.80 6.63 0.15 o
9 3 0 1.68 2.21 0.16 o
0 4 0 6.40 6.18 0.09 o
1 4 0 74.52 63.19 0.20 o
2 4 0 405.42 402.59 1.07 o
3 4 0 186.96 207.90 1.02 o
4 4 0 569.95 518.31 1.75 o
5 4 0 105.26 105.35 0.44 o
6 4 0 1.16 0.55 0.19 o
7 4 0 14.72 12.05 0.21 o
8 4 0 2.42 2.67 0.14 o
9 4 0 10.51 10.93 0.28 o
1 5 0 372.44 441.70 1.44 o
2 5 0 77.53 70.79 0.27 o
3 5 0 298.44 297.83 1.01 o
4 5 0 101.72 105.29 0.43 o
5 5 0 113.25 101.55 0.43 o
6 5 0 197.63 184.72 0.94 o
7 5 0 10.39 9.69 0.21 o
8 5 0 68.13 82.09 0.50 o
0 6 0 497.35 469.68 3.03 o
1 6 0 30.70 26.20 0.23 o
2 6 0 32.51 29.15 0.29 o
3 6 0 969.26 902.48 4.04 o
4 6 0 237.62 220.50 0.93 o
5 6 0 102.86 104.76 1.04 o
6 6 0 2.68 4.56 0.20 o
7 6 0 0.15 0.11 0.10 o
8 6 0 94.76 96.59 0.83 o
1 7 0 5.87 7.84 0.20 o
2 7 0 821.80 805.37 2.72 o
3 7 0 2509.60 2381.32 9.58 o
4 7 0 1.67 0.67 0.25 o
5 7 0 81.42 81.25 0.69 o
6 7 0 16.85 15.18 0.21 o
7 7 0 328.71 347.88 2.08 o
0 8 0 332.82 313.53 2.21 o
1 8 0 147.67 141.09 0.83 o
2 8 0 175.59 164.86 0.92 o
3 8 0 60.06 55.64 0.35 o
4 8 0 52.56 53.52 0.36 o
5 8 0 147.45 148.87 0.98 o
6 8 0 134.21 133.47 0.90 o
7 8 0 12.01 8.68 0.27 o
1 9 0 194.92 194.51 0.98 o
2 9 0 0.84 0.66 0.33 o
3 9 0 63.64 62.76 0.42 o
4 9 0 1.38 1.87 0.16 o
5 9 0 100.05 94.57 0.70 o
6 9 0 1.43 1.43 0.20 o
0 10 0 32.14 24.86 0.37 o
1 10 0 258.22 254.53 1.22 o
2 10 0 5.09 -6.01 6.01 o
3 10 0 4.51 4.78 0.19 o
4 10 0 0.13 0.07 0.16 o
5 10 0 1.97 0.78 0.17 o
1 11 0 0.60 1.95 0.43 o
2 11 0 42.95 45.71 0.56 o
3 11 0 16.50 15.31 0.40 o
1 0 1 1195.19 1105.28 7.31 o
2 0 1 4750.05 4860.68 13.04 o
3 0 1 576.49 539.39 1.70 o
4 0 1 409.64 440.09 1.66 o
5 0 1 24.39 28.54 0.23 o
6 0 1 114.91 115.86 0.61 o
7 0 1 0.15 0.15 0.09 o
8 0 1 173.31 167.33 0.89 o
9 0 1 14.16 14.88 0.29 o
-9 1 1 138.95 133.21 0.87 o
-8 1 1 39.18 39.64 0.38 o
-7 1 1 5.65 5.32 0.15 o
-6 1 1 5.42 6.49 0.13 o
-5 1 1 127.52 138.61 0.58 o
-4 1 1 88.60 89.56 0.42 o
-3 1 1 442.29 415.64 1.32 o
-2 1 1 1754.21 1796.23 4.77 o
-1 1 1 2937.72 2869.43 7.25 o
0 1 1 177.48 100.25 2.03 o
1 1 1 2938.41 2877.97 7.53 o
2 1 1 1753.28 1818.13 4.55 o
3 1 1 441.97 413.06 1.46 o
4 1 1 88.98 90.17 0.71 o
5 1 1 127.42 140.41 0.77 o
6 1 1 5.43 7.31 0.27 o
7 1 1 5.63 5.63 0.16 o
8 1 1 39.29 40.93 0.39 o
9 1 1 138.85 134.22 0.76 o
-9 2 1 21.66 22.84 0.31 o
-8 2 1 38.86 39.68 0.45 o
-7 2 1 212.38 200.90 0.88 o
-6 2 1 222.04 215.56 0.95 o
-5 2 1 460.07 469.03 1.88 o
-4 2 1 421.73 441.29 1.64 o
-3 2 1 377.74 417.08 1.07 o
-2 2 1 667.06 669.32 2.50 o
-1 2 1 3860.33 3936.23 10.13 o
0 2 1 113.10 115.57 0.34 o
1 2 1 3862.64 3937.27 11.32 o
2 2 1 667.78 669.11 1.95 o
3 2 1 377.48 416.09 1.16 o
4 2 1 421.52 441.05 1.34 o
5 2 1 459.87 466.88 1.80 o
6 2 1 222.58 218.93 0.94 o
7 2 1 212.78 202.63 1.44 o
8 2 1 38.99 39.90 0.37 o
9 2 1 21.73 24.89 0.32 o
-9 3 1 25.60 24.53 0.32 o
-8 3 1 11.02 8.97 0.19 o
-7 3 1 103.95 96.76 0.56 o
-6 3 1 164.15 154.90 0.68 o
-5 3 1 14.78 20.50 0.22 o
-4 3 1 17.88 15.17 0.11 o
-3 3 1 134.15 120.15 0.57 o
-2 3 1 657.46 626.60 1.72 o
-1 3 1 449.16 460.75 1.73 o
0 3 1 1307.89 1301.61 3.63 o
1 3 1 449.07 460.84 1.55 o
2 3 1 657.50 621.76 1.68 o
3 3 1 133.81 119.98 0.37 o
4 3 1 17.85 15.18 0.15 o
5 3 1 14.70 19.64 0.14 o
6 3 1 164.15 153.41 1.04 o
7 3 1 103.98 96.48 0.73 o
8 3 1 11.02 8.49 0.20 o
9 3 1 25.65 25.74 0.33 o
-9 4 1 189.28 189.29 1.15 o
-8 4 1 7.03 6.72 0.19 o
-7 4 1 166.31 163.83 0.85 o
-6 4 1 126.96 121.93 0.65 o
-5 4 1 38.82 42.30 0.27 o
-4 4 1 30.78 29.10 0.19 o
-3 4 1 337.74 345.29 1.14 o
-2 4 1 285.50 290.08 0.90 o
-1 4 1 78.98 88.03 0.27 o
0 4 1 161.34 157.93 0.46 o
1 4 1 79.03 88.61 0.33 o
2 4 1 285.64 293.41 0.81 o
3 4 1 337.87 346.86 1.13 o
4 4 1 30.78 30.23 0.18 o
5 4 1 38.77 41.44 0.32 o
6 4 1 127.12 119.33 0.53 o
7 4 1 166.35 163.99 0.98 o
8 4 1 7.03 6.31 0.21 o
9 4 1 189.25 191.19 0.99 o
-8 5 1 32.72 33.15 0.40 o
-7 5 1 28.07 27.49 0.29 o
-6 5 1 16.63 16.40 0.37 o
-5 5 1 345.36 338.80 1.17 o
-4 5 1 927.00 873.25 2.80 o
-3 5 1 112.98 139.46 0.56 o
-2 5 1 625.98 622.19 2.01 o
-1 5 1 51.83 58.10 0.26 o
0 5 1 41.16 49.41 0.19 o
1 5 1 51.91 58.16 0.20 o
2 5 1 626.56 632.03 2.07 o
3 5 1 112.63 138.12 0.57 o
4 5 1 926.38 880.59 2.88 o
5 5 1 345.09 341.04 1.15 o
6 5 1 16.64 16.37 0.37 o
7 5 1 28.05 27.16 0.21 o
8 5 1 32.64 32.12 0.33 o
-8 6 1 15.09 17.70 0.35 o
-7 6 1 8.01 6.78 0.17 o
-6 6 1 179.56 186.48 1.34 o
-5 6 1 198.31 203.03 0.93 o
-4 6 1 351.65 357.91 1.30 o
-3 6 1 27.00 31.18 0.63 o
-2 6 1 26.30 26.66 0.28 o
-1 6 1 34.53 38.72 0.40 o
0 6 1 578.91 597.91 2.77 o
1 6 1 34.67 39.94 0.20 o
2 6 1 26.34 27.22 0.20 o
3 6 1 27.00 31.63 0.37 o
4 6 1 351.70 356.19 1.38 o
5 6 1 198.62 202.82 0.93 o
6 6 1 179.74 185.21 0.97 o
7 6 1 7.94 6.29 0.16 o
8 6 1 15.06 19.75 0.35 o
-7 7 1 78.47 80.25 0.61 o
-6 7 1 25.32 25.19 0.25 o
-5 7 1 291.75 282.56 3.22 o
-4 7 1 310.21 305.55 1.41 o
-3 7 1 423.88 418.70 1.47 o
-2 7 1 310.33 295.85 1.06 o
-1 7 1 150.61 147.87 0.70 o
0 7 1 299.02 297.20 1.12 o
1 7 1 150.52 147.32 0.87 o
2 7 1 309.82 291.15 1.07 o
3 7 1 423.91 415.46 1.45 o
4 7 1 310.27 303.15 1.44 o
5 7 1 291.67 288.07 1.71 o
6 7 1 25.30 24.37 0.31 o
7 7 1 78.47 81.79 0.61 o
-7 8 1 80.05 90.58 0.68 o
-6 8 1 28.15 29.24 0.36 o
-5 8 1 0.39 0.41 0.10 o
-4 8 1 14.47 14.21 0.20 o
-3 8 1 19.98 19.84 0.53 o
-2 8 1 102.69 101.16 0.89 o
-1 8 1 126.69 121.77 0.63 o
0 8 1 20.76 15.34 0.18 o
1 8 1 127.07 124.82 0.56 o
2 8 1 102.61 101.93 0.75 o
3 8 1 20.00 20.45 0.20 o
4 8 1 14.43 13.47 0.19 o
5 8 1 0.40 0.25 0.13 o
6 8 1 28.23 29.65 0.35 o
7 8 1 80.25 90.64 0.68 o
-6 9 1 20.10 22.06 0.35 o
-5 9 1 21.62 22.55 0.34 o
-4 9 1 71.56 69.63 0.57 o
-3 9 1 309.81 305.64 1.54 o
-2 9 1 261.97 264.47 1.31 o
-1 9 1 373.93 372.93 1.68 o
0 9 1 3.72 3.44 0.22 o
1 9 1 373.76 369.01 1.68 o
2 9 1 261.99 267.64 1.24 o
3 9 1 310.04 303.68 3.42 o
4 9 1 71.70 70.05 0.56 o
5 9 1 21.70 21.48 0.34 o
6 9 1 20.11 21.25 0.39 o
-5 10 1 6.45 5.80 0.21 o
-4 10 1 35.76 35.48 0.42 o
-3 10 1 25.11 24.07 0.55 o
-2 10 1 65.92 63.96 0.45 o
-1 10 1 5.45 6.74 0.17 o
0 10 1 20.88 23.60 0.26 o
1 10 1 5.46 6.63 0.17 o
2 10 1 66.01 64.08 1.28 o
3 10 1 25.13 24.72 0.38 o
4 10 1 35.80 36.35 0.50 o
5 10 1 6.46 6.94 0.26 o
-3 11 1 31.59 32.66 0.45 o
-2 11 1 23.13 22.75 0.47 o
-1 11 1 134.92 138.83 1.27 o
0 11 1 55.58 60.78 0.74 o
1 11 1 134.95 132.74 1.91 o
2 11 1 23.11 24.50 0.47 o
3 11 1 31.60 34.09 0.43 o
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2 0 2 2939.43 2875.60 7.84 o
3 0 2 1.61 2.56 0.04 o
4 0 2 20.51 22.79 0.12 o
5 0 2 5.81 7.66 0.12 o
6 0 2 3.89 4.71 0.11 o
7 0 2 13.17 12.22 0.21 o
8 0 2 6.42 5.53 0.20 o
9 0 2 0.40 0.56 0.15 o
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-8 1 2 1.75 1.54 0.12 o
-7 1 2 223.92 216.66 1.08 o
-6 1 2 179.40 186.47 0.76 o
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-4 1 2 1313.72 1305.11 6.96 o
-3 1 2 867.76 867.53 2.89 o
-2 1 2 1139.47 1083.28 2.72 o
-1 1 2 1334.60 1278.39 3.38 o
0 1 2 4152.60 4250.04 15.89 o
1 1 2 1334.37 1267.44 3.40 o
2 1 2 1139.83 1092.75 2.78 o
3 1 2 867.34 863.75 2.77 o
4 1 2 1313.45 1288.80 4.96 o
5 1 2 43.22 44.03 0.20 o
6 1 2 179.19 185.58 1.08 o
7 1 2 223.96 216.00 1.19 o
8 1 2 1.74 1.51 0.12 o
9 1 2 22.30 21.22 0.31 o
-9 2 2 27.60 30.90 0.35 o
-8 2 2 65.49 60.97 0.39 o
-7 2 2 400.25 416.31 1.90 o
-6 2 2 174.76 174.22 0.74 o
-5 2 2 109.02 106.75 0.46 o
-4 2 2 286.71 306.19 1.11 o
-3 2 2 1312.71 1408.84 4.53 o
-2 2 2 114.92 137.21 0.39 o
-1 2 2 3813.97 3892.46 10.31 o
0 2 2 881.99 882.84 2.82 o
1 2 2 3813.79 3872.99 11.77 o
2 2 2 114.65 135.21 0.46 o
3 2 2 1312.94 1411.72 4.54 o
4 2 2 286.51 305.98 1.05 o
5 2 2 109.24 107.17 0.40 o
6 2 2 175.09 174.89 0.72 o
7 2 2 400.61 412.78 2.39 o
8 2 2 65.38 60.35 0.40 o
9 2 2 27.54 28.80 0.55 o
-9 3 2 49.07 49.40 0.35 o
-8 3 2 31.54 30.82 0.26 o
-7 3 2 16.07 16.62 0.19 o
-6 3 2 256.73 252.40 1.06 o
-5 3 2 691.48 685.73 2.43 o
-4 3 2 261.29 250.92 0.85 o
-3 3 2 363.40 398.67 1.26 o
-2 3 2 1257.14 1273.96 3.46 o
-1 3 2 1354.30 1355.91 3.55 o
0 3 2 0.00 0.86 0.07 o
1 3 2 1354.75 1355.20 3.97 o
2 3 2 1256.58 1269.33 4.68 o
3 3 2 363.12 394.51 1.09 o
4 3 2 261.39 247.31 0.78 o
5 3 2 691.30 681.55 2.47 o
6 3 2 256.50 249.91 0.89 o
7 3 2 16.10 16.37 0.21 o
8 3 2 31.62 31.58 0.29 o
9 3 2 49.03 49.26 0.44 o
-9 4 2 156.09 153.88 0.97 o
-8 4 2 63.54 66.47 0.42 o
-7 4 2 204.77 203.24 0.98 o
-6 4 2 135.41 128.71 0.61 o
-5 4 2 141.11 127.46 0.48 o
-4 4 2 86.20 77.07 0.45 o
-3 4 2 614.57 602.40 1.94 o
-2 4 2 672.60 684.26 2.41 o
-1 4 2 324.86 327.23 0.93 o
0 4 2 792.53 793.88 2.15 o
1 4 2 325.05 321.91 1.22 o
2 4 2 672.83 687.62 1.91 o
3 4 2 614.37 602.90 2.00 o
4 4 2 86.19 77.52 0.37 o
5 4 2 141.01 128.14 0.51 o
6 4 2 135.50 128.98 0.57 o
7 4 2 204.31 203.40 1.18 o
8 4 2 63.53 65.03 0.48 o
9 4 2 156.28 155.47 0.96 o
-8 5 2 24.76 27.56 0.31 o
-7 5 2 67.01 74.95 0.52 o
-6 5 2 195.77 192.60 0.99 o
-5 5 2 205.79 205.25 0.74 o
-4 5 2 689.52 679.74 2.21 o
-3 5 2 211.02 220.45 0.77 o
-2 5 2 91.24 79.93 0.53 o
-1 5 2 212.97 223.17 0.67 o
0 5 2 127.76 155.29 0.49 o
1 5 2 213.00 222.52 0.68 o
2 5 2 91.35 79.90 0.31 o
3 5 2 210.60 222.19 0.77 o
4 5 2 688.69 678.20 2.27 o
5 5 2 205.64 205.20 0.84 o
6 5 2 195.88 190.42 1.56 o
7 5 2 67.08 72.79 0.41 o
8 5 2 24.84 27.74 0.37 o
-8 6 2 7.58 7.86 0.23 o
-7 6 2 207.67 214.53 1.13 o
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-5 6 2 47.93 41.51 0.66 o
-4 6 2 320.81 320.69 1.18 o
-3 6 2 388.80 383.11 1.24 o
-2 6 2 405.43 383.69 1.31 o
-1 6 2 91.65 99.94 0.35 o
0 6 2 13.07 16.06 0.13 o
1 6 2 91.76 99.99 0.39 o
2 6 2 405.63 383.65 1.46 o
3 6 2 389.02 384.90 1.39 o
4 6 2 320.72 321.74 1.10 o
5 6 2 47.89 41.36 0.27 o
6 6 2 34.02 34.21 0.69 o
7 6 2 207.87 216.34 1.33 o
8 6 2 7.52 7.20 0.24 o
-7 7 2 49.40 54.70 0.49 o
-6 7 2 14.50 15.07 0.22 o
-5 7 2 58.66 59.22 0.46 o
-4 7 2 168.13 162.32 1.14 o
-3 7 2 104.21 97.63 0.83 o
-2 7 2 10.83 8.19 0.12 o
-1 7 2 41.85 38.53 0.22 o
0 7 2 21.48 15.78 0.20 o
1 7 2 41.85 38.96 0.26 o
2 7 2 10.84 8.93 0.18 o
3 7 2 103.83 99.25 0.75 o
4 7 2 168.21 161.02 1.01 o
5 7 2 58.59 57.85 0.39 o
6 7 2 14.47 15.06 0.27 o
7 7 2 49.41 52.42 0.46 o
-7 8 2 8.79 9.24 0.40 o
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-5 8 2 7.93 8.16 0.21 o
-4 8 2 9.83 9.70 0.20 o
-3 8 2 588.10 580.99 2.55 o
-2 8 2 168.47 172.15 1.35 o
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0 8 2 37.36 37.31 0.28 o
1 8 2 283.38 282.32 1.17 o
2 8 2 168.56 173.42 1.81 o
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1 10 2 19.18 20.38 0.29 o
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3 10 2 63.39 66.65 0.69 o
4 10 2 4.43 4.72 0.20 o
5 10 2 117.19 119.02 0.87 o
-3 11 2 25.44 27.89 0.47 o
-2 11 2 64.89 67.38 0.74 o
-1 11 2 22.91 26.07 0.53 o
0 11 2 522.34 519.12 8.81 o
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2 11 2 64.68 67.91 0.71 o
3 11 2 25.47 29.06 0.40 o
1 0 3 1088.61 1069.34 2.97 o
2 0 3 280.60 266.03 1.03 o
3 0 3 28.53 24.58 0.20 o
4 0 3 0.51 0.46 0.05 o
5 0 3 77.85 91.53 0.98 o
6 0 3 5.66 6.39 0.12 o
7 0 3 313.19 311.95 1.43 o
8 0 3 188.77 189.25 1.41 o
9 0 3 1.70 1.07 0.15 o
-9 1 3 18.76 17.82 0.47 o
-8 1 3 218.96 219.79 1.30 o
-7 1 3 19.31 17.94 0.19 o
-6 1 3 42.21 43.57 0.26 o
-5 1 3 204.84 214.64 0.93 o
-4 1 3 1116.55 1095.75 4.34 o
-3 1 3 391.25 399.79 1.05 o
-2 1 3 2751.87 2825.96 7.02 o
-1 1 3 7048.06 7303.47 20.76 o
0 1 3 4004.38 3996.50 15.83 o
1 1 3 7049.79 7321.14 19.26 o
2 1 3 2753.35 2810.62 7.74 o
3 1 3 391.67 399.97 1.26 o
4 1 3 1115.62 1079.60 3.70 o
5 1 3 204.74 213.91 0.74 o
6 1 3 42.30 43.90 0.25 o
7 1 3 19.39 19.04 0.68 o
8 1 3 219.11 219.24 1.23 o
9 1 3 18.71 17.81 0.29 o
-9 2 3 8.86 8.72 0.25 o
-8 2 3 20.30 17.04 0.20 o
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-6 2 3 65.47 65.11 0.35 o
-5 2 3 22.40 15.76 0.19 o
-4 2 3 29.09 29.85 0.23 o
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-2 2 3 1662.05 1662.28 4.16 o
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