data_2239631
_cell_angle_alpha                90.000
_cell_angle_beta                 90.000
_cell_angle_gamma                90.000
_cell_length_a                   5.6833
_cell_length_b                   13.0817
_cell_length_c                   16.4001
_exptl_crystal_F_000             576.00
_reflns_d_resolution_high        0.8257
_cod_data_source_file            cv5453Isup2.hkl
_cod_data_source_block           I
#BEGIN Tags that were not found in dictionaries:
_shelx_title                     ' d in P2(1)2(1)2(1)'
_shelx_refln_list_code           4
_shelx_f_calc_maximum            144.51
_shelx_f_squared_multiplier      1.000
#END Tags that were not found in dictionaries
loop_
_symmetry_equiv_pos_as_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 0 185.34 197.24 1.70 o
4 0 0 99.56 94.80 1.02 o
6 0 0 127.74 120.47 1.40 o
1 1 0 0.83 0.63 0.05 o
2 1 0 741.79 753.70 4.27 o
3 1 0 90.77 102.22 0.68 o
4 1 0 40.54 32.63 0.38 o
5 1 0 92.86 95.52 0.74 o
6 1 0 136.67 146.10 1.37 o
0 2 0 1231.68 593.74 18.15 o
1 2 0 179.25 177.24 1.25 o
2 2 0 29.53 29.60 0.30 o
3 2 0 38.69 45.41 0.56 o
4 2 0 509.19 501.87 3.49 o
5 2 0 207.12 213.99 1.56 o
6 2 0 12.05 11.29 0.42 o
1 3 0 0.66 0.62 0.07 o
2 3 0 2093.96 2124.80 12.74 o
3 3 0 271.73 260.76 1.84 o
4 3 0 292.89 304.59 2.10 o
5 3 0 577.17 606.53 4.14 o
6 3 0 57.23 59.02 0.87 o
0 4 0 7074.90 6481.48 67.83 o
1 4 0 26.92 27.32 0.25 o
2 4 0 378.48 400.17 2.45 o
3 4 0 142.76 151.46 1.05 o
4 4 0 13.60 13.53 0.31 o
5 4 0 376.27 393.01 2.84 o
6 4 0 170.17 179.58 1.67 o
1 5 0 1225.72 1264.26 7.15 o
2 5 0 3072.66 3156.26 16.95 o
3 5 0 134.92 147.66 1.07 o
4 5 0 738.36 750.62 5.33 o
5 5 0 64.94 62.47 0.83 o
6 5 0 19.04 19.98 0.73 o
0 6 0 5.43 6.48 0.23 o
1 6 0 166.14 212.10 1.30 o
2 6 0 65.57 55.33 0.45 o
3 6 0 259.53 252.05 1.67 o
4 6 0 78.60 72.28 0.83 o
5 6 0 16.99 17.93 0.65 o
6 6 0 1.10 0.65 0.46 o
1 7 0 560.82 582.66 3.28 o
2 7 0 155.28 169.92 1.09 o
3 7 0 41.33 36.04 0.44 o
4 7 0 0.00 -0.19 0.24 o
5 7 0 6.69 5.79 0.40 o
6 7 0 4.22 6.10 0.55 o
0 8 0 943.80 931.76 7.52 o
1 8 0 737.56 758.96 4.24 o
2 8 0 39.05 37.27 0.41 o
3 8 0 0.95 1.41 0.26 o
4 8 0 1.96 2.28 0.23 o
5 8 0 14.42 12.45 0.49 o
1 9 0 28.00 23.93 0.35 o
2 9 0 572.92 572.37 3.26 o
3 9 0 54.23 51.98 0.68 o
4 9 0 81.57 79.48 0.79 o
5 9 0 7.11 6.58 0.45 o
0 10 0 481.30 502.58 4.26 o
1 10 0 383.66 392.17 2.39 o
2 10 0 0.22 0.03 0.17 o
3 10 0 70.53 64.65 0.61 o
4 10 0 11.88 11.24 0.41 o
5 10 0 50.28 50.59 1.11 o
1 11 0 2.59 2.27 0.24 o
2 11 0 28.12 26.96 0.47 o
3 11 0 50.20 44.25 0.53 o
4 11 0 26.41 25.27 0.64 o
0 12 0 42.56 41.83 0.80 o
1 12 0 250.67 252.40 1.65 o
2 12 0 43.61 41.58 0.56 o
3 12 0 11.13 10.53 0.38 o
4 12 0 30.72 29.27 0.80 o
1 13 0 17.39 20.56 0.46 o
2 13 0 179.15 188.82 1.50 o
3 13 0 21.33 21.42 0.55 o
0 14 0 179.89 172.28 2.19 o
1 14 0 68.59 68.18 0.82 o
2 14 0 24.50 27.23 0.66 o
3 14 0 68.62 77.81 0.97 o
1 15 0 0.24 0.80 0.33 o
2 15 0 55.72 51.90 0.92 o
1 0 1 3194.03 2876.66 43.90 o
2 0 1 807.61 825.54 4.57 o
3 0 1 3.55 3.05 0.13 o
4 0 1 0.02 0.03 0.11 o
5 0 1 138.91 134.71 0.98 o
6 0 1 25.64 25.60 0.64 o
-6 1 1 10.02 9.08 0.37 o
-5 1 1 221.47 220.60 1.40 o
-4 1 1 157.48 137.80 0.91 o
-3 1 1 411.74 423.99 2.43 o
-2 1 1 650.80 658.75 3.87 o
-1 1 1 1775.90 1656.85 21.96 o
1 1 1 1731.69 1652.38 10.58 o
2 1 1 628.39 631.71 3.80 o
3 1 1 398.84 412.05 2.50 o
4 1 1 163.66 142.92 0.96 o
5 1 1 222.23 222.42 1.45 o
6 1 1 9.96 9.56 0.30 o
-6 2 1 5.23 3.35 0.34 o
-5 2 1 103.37 104.71 0.93 o
-4 2 1 199.89 206.91 1.53 o
-3 2 1 3033.16 3067.61 18.78 o
-2 2 1 35.03 33.65 0.33 o
-1 2 1 2477.03 2381.69 16.63 o
0 2 1 4229.12 4032.41 59.42 o
1 2 1 2569.05 2509.09 13.87 o
2 2 1 35.33 33.90 0.32 o
3 2 1 3069.20 3090.07 17.74 o
4 2 1 198.67 205.20 1.32 o
5 2 1 105.40 103.37 0.96 o
6 2 1 5.52 3.55 0.32 o
-6 3 1 2.94 3.02 0.35 o
-5 3 1 346.73 359.93 2.53 o
-4 3 1 933.38 981.01 6.23 o
-3 3 1 210.79 204.66 1.49 o
-2 3 1 1071.04 1109.98 6.76 o
-1 3 1 2587.53 2627.86 14.96 o
0 3 1 261.02 295.88 1.85 o
1 3 1 2552.60 2580.64 15.34 o
2 3 1 1053.70 1088.31 6.39 o
3 3 1 215.81 208.90 1.52 o
4 3 1 922.51 970.57 6.28 o
5 3 1 328.49 339.96 2.46 o
6 3 1 3.22 3.10 0.35 o
-6 4 1 12.80 11.34 0.50 o
-5 4 1 163.10 166.73 1.36 o
-4 4 1 121.71 127.81 1.09 o
-3 4 1 46.46 52.28 0.50 o
-2 4 1 27.42 26.72 0.30 o
-1 4 1 19.02 22.95 0.33 o
0 4 1 1133.07 1195.18 6.71 o
1 4 1 19.16 22.24 0.23 o
2 4 1 24.16 23.95 0.25 o
3 4 1 46.56 52.61 0.58 o
4 4 1 121.65 125.88 1.12 o
5 4 1 167.79 171.19 1.56 o
6 4 1 12.89 10.89 0.63 o
-6 5 1 4.97 4.94 0.38 o
-5 5 1 6.97 7.22 0.29 o
-4 5 1 136.03 141.03 1.10 o
-3 5 1 132.78 118.36 0.89 o
-2 5 1 1394.68 1525.42 9.37 o
-1 5 1 1412.54 1427.82 7.74 o
0 5 1 870.24 882.42 4.85 o
1 5 1 1391.90 1400.50 7.97 o
2 5 1 1365.67 1486.58 8.32 o
3 5 1 133.65 118.95 0.99 o
4 5 1 132.46 137.01 1.32 o
5 5 1 6.80 6.90 0.35 o
6 5 1 4.73 3.69 0.43 o
-6 6 1 1.01 0.40 0.46 o
-5 6 1 3.25 3.42 0.30 o
-4 6 1 289.49 284.50 1.98 o
-3 6 1 1283.89 1295.74 8.02 o
-2 6 1 303.04 285.78 1.82 o
-1 6 1 2047.84 2190.54 11.72 o
0 6 1 4.19 1.43 0.09 o
1 6 1 2061.40 2205.46 11.90 o
2 6 1 304.69 288.00 1.74 o
3 6 1 1276.15 1279.68 7.61 o
4 6 1 292.48 290.38 2.29 o
5 6 1 2.88 2.97 0.32 o
6 6 1 0.82 0.24 0.43 o
-6 7 1 6.13 7.14 0.58 o
-5 7 1 241.65 244.43 2.09 o
-4 7 1 56.88 50.24 0.59 o
-3 7 1 23.61 21.27 0.37 o
-2 7 1 166.45 166.45 1.05 o
-1 7 1 2344.41 2481.22 13.07 o
0 7 1 23.30 23.78 0.28 o
1 7 1 2378.73 2531.72 13.76 o
2 7 1 170.65 171.25 1.09 o
3 7 1 24.94 22.65 0.37 o
4 7 1 53.86 48.78 0.69 o
5 7 1 246.36 250.37 2.13 o
6 7 1 6.07 6.46 0.57 o
-5 8 1 35.25 37.37 0.80 o
-4 8 1 32.19 33.72 0.49 o
-3 8 1 361.76 370.75 2.41 o
-2 8 1 251.04 248.07 1.52 o
-1 8 1 101.16 113.09 0.77 o
0 8 1 1076.95 1191.66 6.71 o
1 8 1 95.27 106.62 0.78 o
2 8 1 253.89 251.36 1.59 o
3 8 1 359.19 368.82 2.21 o
4 8 1 32.04 34.92 0.63 o
5 8 1 36.29 38.39 0.77 o
-5 9 1 41.47 45.50 0.92 o
-4 9 1 51.44 50.03 0.65 o
-3 9 1 213.43 210.03 1.48 o
-2 9 1 129.30 120.06 0.86 o
-1 9 1 6.14 5.32 0.22 o
0 9 1 239.18 229.20 1.44 o
1 9 1 5.95 4.98 0.19 o
2 9 1 127.08 117.80 0.87 o
3 9 1 213.87 210.48 1.35 o
4 9 1 52.55 50.71 0.61 o
5 9 1 40.54 45.84 0.90 o
-5 10 1 6.56 6.06 0.54 o
-4 10 1 16.22 14.79 0.45 o
-3 10 1 189.65 182.40 1.37 o
-2 10 1 36.52 33.01 0.43 o
-1 10 1 163.44 157.31 1.06 o
0 10 1 38.07 33.62 0.50 o
1 10 1 160.91 152.58 1.06 o
2 10 1 39.18 35.47 0.45 o
3 10 1 197.03 187.27 1.22 o
4 10 1 16.53 14.95 0.43 o
5 10 1 6.47 5.68 0.56 o
-4 11 1 8.87 9.70 0.47 o
-3 11 1 9.14 6.96 0.29 o
-2 11 1 11.86 10.87 0.31 o
-1 11 1 828.77 840.78 4.76 o
0 11 1 419.25 440.45 2.62 o
1 11 1 829.40 838.97 4.87 o
2 11 1 11.50 10.88 0.32 o
3 11 1 8.64 6.74 0.28 o
4 11 1 8.70 10.58 0.45 o
-4 12 1 8.52 7.53 0.49 o
-3 12 1 27.92 29.23 0.55 o
-2 12 1 29.64 28.49 0.48 o
-1 12 1 91.34 84.77 0.74 o
0 12 1 21.36 21.76 0.50 o
1 12 1 88.81 82.61 0.77 o
2 12 1 27.24 26.46 0.47 o
3 12 1 27.90 30.69 0.65 o
4 12 1 8.23 8.56 0.48 o
-3 13 1 19.13 17.55 0.51 o
-2 13 1 93.18 87.31 0.91 o
-1 13 1 199.71 211.68 1.72 o
0 13 1 18.60 16.70 0.56 o
1 13 1 199.11 211.18 1.73 o
2 13 1 94.32 89.18 0.91 o
3 13 1 19.56 18.94 0.52 o
-3 14 1 8.08 8.34 0.41 o
-2 14 1 72.61 71.51 0.89 o
-1 14 1 34.12 41.92 0.68 o
0 14 1 76.26 71.96 0.87 o
1 14 1 34.97 42.79 0.69 o
2 14 1 72.65 72.76 1.00 o
3 14 1 8.08 9.08 0.43 o
-2 15 1 8.87 8.71 0.46 o
-1 15 1 32.69 38.92 0.77 o
0 15 1 14.33 12.87 0.52 o
1 15 1 33.37 38.42 0.81 o
2 15 1 8.69 8.23 0.46 o
1 0 2 18.05 13.70 0.26 o
2 0 2 3518.59 3349.31 19.64 o
3 0 2 272.77 351.95 2.15 o
4 0 2 747.48 783.72 4.48 o
5 0 2 92.26 93.84 0.73 o
6 0 2 524.21 534.29 3.33 o
-6 1 2 22.91 23.15 0.68 o
-5 1 2 12.81 12.80 0.38 o
-4 1 2 127.89 122.79 0.82 o
-3 1 2 637.88 674.77 3.69 o
-2 1 2 3197.43 3104.99 17.95 o
-1 1 2 821.50 814.11 5.30 o
1 1 2 814.89 804.30 5.34 o
2 1 2 3158.78 3067.48 18.06 o
3 1 2 640.19 681.82 3.99 o
4 1 2 135.10 130.95 0.86 o
5 1 2 14.38 12.79 0.37 o
6 1 2 24.90 24.96 0.46 o
-6 2 2 29.75 29.40 0.68 o
-5 2 2 109.76 108.66 0.94 o
-4 2 2 74.66 69.80 0.64 o
-3 2 2 520.23 547.01 3.83 o
-2 2 2 175.28 139.55 0.99 o
-1 2 2 5766.53 5746.56 42.59 o
0 2 2 701.10 696.42 7.25 o
1 2 2 5849.55 5911.92 52.86 o
2 2 2 176.54 143.43 1.01 o
3 2 2 519.83 549.08 3.14 o
4 2 2 78.00 73.74 0.57 o
5 2 2 110.85 108.77 0.82 o
6 2 2 29.98 29.04 0.60 o
-6 3 2 14.42 13.91 0.52 o
-5 3 2 48.72 49.99 0.76 o
-4 3 2 23.83 25.79 0.40 o
-3 3 2 687.96 697.23 5.87 o
-2 3 2 1556.73 1615.12 10.46 o
-1 3 2 7114.57 6934.67 57.91 o
0 3 2 5392.66 5248.02 33.11 o
1 3 2 7176.35 7088.85 49.28 o
2 3 2 1574.25 1608.52 9.18 o
3 3 2 685.94 701.23 4.20 o
4 3 2 23.61 25.00 0.42 o
5 3 2 50.25 48.52 0.69 o
6 3 2 13.78 14.09 0.50 o
-6 4 2 63.81 68.35 0.98 o
-5 4 2 27.48 26.12 0.50 o
-4 4 2 807.74 813.59 5.58 o
-3 4 2 209.80 207.24 1.47 o
-2 4 2 1532.31 1610.74 9.91 o
-1 4 2 359.66 394.12 2.44 o
0 4 2 2460.66 2295.22 13.08 o
1 4 2 360.36 388.01 2.21 o
2 4 2 1551.43 1623.77 9.00 o
3 4 2 209.36 210.13 1.49 o
4 4 2 809.99 813.69 5.44 o
5 4 2 27.01 24.55 0.63 o
6 4 2 67.03 69.35 1.03 o
-6 5 2 36.93 37.09 0.78 o
-5 5 2 91.14 87.63 0.85 o
-4 5 2 630.76 650.94 4.20 o
-3 5 2 55.58 52.27 0.52 o
-2 5 2 1312.47 1330.40 7.89 o
-1 5 2 1514.75 1633.85 9.41 o
0 5 2 15.60 12.33 0.17 o
1 5 2 1528.64 1643.09 9.09 o
2 5 2 1268.48 1298.28 7.03 o
3 5 2 53.92 51.34 0.49 o
4 5 2 641.67 661.75 4.90 o
5 5 2 92.39 89.32 1.05 o
6 5 2 37.60 38.15 0.91 o
-6 6 2 4.90 5.15 0.41 o
-5 6 2 8.76 8.34 0.33 o
-4 6 2 115.12 115.25 0.96 o
-3 6 2 184.90 182.30 1.37 o
-2 6 2 463.04 494.30 2.77 o
-1 6 2 510.78 550.00 3.19 o
0 6 2 29.89 25.12 0.27 o
1 6 2 508.26 538.74 3.07 o
2 6 2 459.72 482.88 3.52 o
3 6 2 184.56 181.83 1.22 o
4 6 2 109.48 110.80 1.12 o
5 6 2 8.59 8.49 0.39 o
6 6 2 5.20 4.91 0.44 o
-6 7 2 46.32 43.53 1.33 o
-5 7 2 42.39 42.84 0.63 o
-4 7 2 115.26 110.86 0.97 o
-3 7 2 289.70 292.61 1.95 o
-2 7 2 583.39 597.64 3.31 o
-1 7 2 314.38 349.68 2.05 o
0 7 2 1.45 1.77 0.12 o
1 7 2 325.10 353.23 2.79 o
2 7 2 588.14 605.79 3.42 o
3 7 2 291.99 297.43 1.73 o
4 7 2 114.12 111.07 1.07 o
5 7 2 41.14 40.40 0.81 o
6 7 2 47.63 47.14 1.15 o
-5 8 2 9.79 9.76 0.45 o
-4 8 2 128.13 121.41 1.01 o
-3 8 2 471.86 480.09 3.05 o
-2 8 2 89.77 96.42 0.70 o
-1 8 2 148.09 156.73 1.01 o
0 8 2 2096.58 2204.99 12.14 o
1 8 2 150.46 157.90 1.02 o
2 8 2 83.56 89.71 0.69 o
3 8 2 471.04 479.61 2.76 o
4 8 2 123.43 119.34 1.17 o
5 8 2 10.48 10.01 0.46 o
-5 9 2 27.30 26.47 0.73 o
-4 9 2 259.56 263.45 1.91 o
-3 9 2 73.75 68.79 0.69 o
-2 9 2 708.19 701.73 3.94 o
-1 9 2 137.36 134.68 0.93 o
0 9 2 145.27 172.76 1.18 o
1 9 2 133.04 130.00 0.91 o
2 9 2 699.73 688.60 3.91 o
3 9 2 73.33 68.77 0.58 o
4 9 2 258.03 263.91 2.10 o
5 9 2 27.12 27.35 0.81 o
-5 10 2 5.59 7.26 0.59 o
-4 10 2 108.90 110.26 1.23 o
-3 10 2 165.49 164.10 1.27 o
-2 10 2 26.93 23.74 0.40 o
-1 10 2 63.27 61.32 0.56 o
0 10 2 0.49 0.71 0.19 o
1 10 2 64.96 63.38 0.57 o
2 10 2 26.28 23.60 0.39 o
3 10 2 170.94 166.71 1.10 o
4 10 2 111.30 113.45 1.06 o
5 10 2 5.17 7.50 0.62 o
-4 11 2 31.46 28.84 0.76 o
-3 11 2 186.13 180.58 1.48 o
-2 11 2 19.50 17.56 0.38 o
-1 11 2 42.39 40.35 0.53 o
0 11 2 63.72 66.59 0.64 o
1 11 2 40.94 39.09 0.65 o
2 11 2 19.42 18.56 0.40 o
3 11 2 188.42 182.98 1.30 o
4 11 2 32.06 31.13 0.67 o
-4 12 2 22.28 23.58 0.84 o
-3 12 2 60.62 60.08 0.86 o
-2 12 2 84.45 80.70 0.75 o
-1 12 2 24.45 24.85 0.44 o
0 12 2 304.13 319.61 2.08 o
1 12 2 24.13 25.25 0.47 o
2 12 2 83.76 80.45 0.75 o
3 12 2 58.98 59.18 0.71 o
4 12 2 21.91 22.44 0.71 o
-3 13 2 5.46 4.95 0.33 o
-2 13 2 194.12 200.22 1.54 o
-1 13 2 91.71 84.50 0.82 o
0 13 2 84.78 82.10 1.09 o
1 13 2 92.24 84.92 0.90 o
2 13 2 193.57 198.27 1.59 o
3 13 2 5.40 5.33 0.32 o
-3 14 2 85.23 86.24 1.59 o
-2 14 2 18.26 18.45 0.58 o
-1 14 2 54.74 52.93 0.76 o
0 14 2 2.76 1.29 0.31 o
1 14 2 52.75 50.78 0.79 o
2 14 2 17.31 19.46 0.74 o
3 14 2 84.44 87.42 1.12 o
-2 15 2 57.32 59.24 1.16 o
-1 15 2 34.16 35.74 0.85 o
0 15 2 23.57 22.18 0.77 o
1 15 2 32.88 34.42 0.78 o
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1 0 3 387.32 384.65 2.48 o
2 0 3 1091.93 1085.93 6.60 o
3 0 3 142.31 164.05 1.01 o
4 0 3 147.58 136.58 0.90 o
5 0 3 349.70 359.59 2.08 o
6 0 3 64.93 70.91 0.87 o
-6 1 3 4.14 4.81 0.35 o
-5 1 3 236.57 232.63 1.65 o
-4 1 3 214.32 206.14 1.31 o
-3 1 3 664.06 688.11 4.04 o
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0 1 3 1898.19 1841.26 18.36 o
1 1 3 7868.50 7674.04 97.01 o
2 1 3 457.36 469.66 2.88 o
3 1 3 677.71 705.51 4.48 o
4 1 3 213.54 204.92 1.27 o
5 1 3 232.50 225.57 1.48 o
6 1 3 4.50 4.52 0.27 o
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-5 2 3 53.54 49.39 0.61 o
-4 2 3 26.24 25.12 0.37 o
-3 2 3 673.05 688.16 5.26 o
-2 2 3 48.86 54.73 0.47 o
-1 2 3 20836.73 20960.21 306.45 o
0 2 3 2148.86 2233.46 19.18 o
1 2 3 20881.84 21432.42 277.69 o
2 2 3 52.09 57.66 0.42 o
3 2 3 634.69 663.64 3.83 o
4 2 3 25.65 24.00 0.31 o
5 2 3 53.86 48.32 0.50 o
6 2 3 117.49 124.49 1.00 o
-6 3 3 7.85 6.77 0.39 o
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-4 3 3 134.56 130.44 1.03 o
-3 3 3 472.26 468.32 3.06 o
-2 3 3 961.63 1017.26 6.52 o
-1 3 3 1126.21 1154.14 6.54 o
0 3 3 432.92 410.68 2.47 o
1 3 3 1061.13 1093.35 6.33 o
2 3 3 954.41 1013.83 5.72 o
3 3 3 469.46 470.72 2.88 o
4 3 3 136.16 130.76 0.91 o
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5 4 3 23.96 19.32 0.52 o
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-6 5 3 10.69 12.71 0.58 o
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-4 5 3 576.89 581.11 3.89 o
-3 5 3 1013.34 1051.75 6.63 o
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0 5 3 93.53 78.68 0.57 o
1 5 3 83.06 87.15 0.59 o
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5 5 3 2.42 2.01 0.28 o
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