#------------------------------------------------------------------------------ #$Date: 2017-07-25 12:41:37 +0300 (Tue, 25 Jul 2017) $ #$Revision: 199165 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/24/21/2242197.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_2242197 _cell_angle_alpha 90.000 _cell_angle_beta 91.188 _cell_angle_gamma 90.000 _cell_length_a 8.2223 _cell_length_b 14.1546 _cell_length_c 12.7933 _exptl_crystal_F_000 680.00 _reflns_d_resolution_high 0.8564 _cod_data_source_file rz5211Isup2.hkl _cod_data_source_block I _shelx_title ' csa25_a.res in P2(1)/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 215.03 _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 14210.74 7861.29 599.87 o 4 0 0 521.40 603.70 29.22 o 6 0 0 18.74 26.60 2.64 o 8 0 0 3.36 7.29 2.51 o 1 1 0 300.34 229.37 11.16 o 2 1 0 3154.61 2044.63 98.44 o 3 1 0 1.17 4.89 1.28 o 4 1 0 5174.88 5281.10 148.97 o 5 1 0 2.42 2.72 0.76 o 6 1 0 35.35 26.81 2.07 o 7 1 0 1687.43 1639.08 49.95 o 8 1 0 11.19 32.35 6.14 o 9 1 0 136.42 118.98 7.76 o 1 2 0 990.19 1281.94 49.75 o 2 2 0 2825.15 3441.95 245.01 o 3 2 0 128.43 110.66 5.16 o 4 2 0 37.66 59.42 3.67 o 5 2 0 33.00 22.82 1.77 o 6 2 0 222.32 230.00 9.03 o 7 2 0 3.03 5.36 1.45 o 8 2 0 16.62 25.04 3.44 o 9 2 0 313.95 293.07 12.87 o 1 3 0 5276.51 6745.15 223.89 o 2 3 0 85.11 109.53 4.05 o 3 3 0 568.64 641.69 21.83 o 4 3 0 316.25 275.83 7.99 o 5 3 0 132.52 140.99 6.67 o 6 3 0 1390.56 1338.43 45.93 o 7 3 0 229.59 235.16 13.55 o 8 3 0 1252.67 1258.48 61.41 o 9 3 0 429.66 401.72 16.98 o 0 4 0 522.84 648.59 31.31 o 1 4 0 18.90 52.32 2.20 o 2 4 0 1250.24 1675.43 51.87 o 3 4 0 992.40 1296.45 55.08 o 4 4 0 2572.98 2692.31 58.65 o 5 4 0 9.60 7.18 0.95 o 6 4 0 5.16 7.42 2.22 o 7 4 0 1050.18 642.36 35.18 o 8 4 0 915.76 961.11 38.75 o 9 4 0 73.34 78.57 4.59 o 1 5 0 291.05 360.52 12.02 o 2 5 0 248.27 355.01 14.30 o 3 5 0 977.61 920.20 30.32 o 4 5 0 1019.28 1095.07 26.65 o 5 5 0 819.02 890.47 24.45 o 6 5 0 112.67 62.14 3.68 o 7 5 0 56.69 50.01 3.62 o 8 5 0 672.62 737.49 30.16 o 9 5 0 166.16 144.82 7.18 o 0 6 0 7500.70 8912.78 505.31 o 1 6 0 4245.26 5524.17 213.68 o 2 6 0 1727.63 1930.18 110.07 o 3 6 0 0.94 1.36 0.75 o 4 6 0 335.35 299.99 8.25 o 5 6 0 890.38 966.51 25.37 o 6 6 0 169.05 109.74 5.37 o 7 6 0 534.09 348.99 16.50 o 8 6 0 164.12 195.41 9.30 o 1 7 0 4.66 6.31 5.18 o 2 7 0 1995.04 1893.10 52.36 o 3 7 0 170.65 155.28 3.95 o 4 7 0 44.88 42.68 1.98 o 5 7 0 11.21 9.51 1.25 o 6 7 0 52.04 30.67 3.14 o 7 7 0 84.49 84.43 3.69 o 8 7 0 51.98 43.35 3.37 o 0 8 0 379.42 327.62 17.43 o 1 8 0 33.18 26.33 1.96 o 2 8 0 970.30 889.02 28.03 o 3 8 0 1056.43 1015.26 23.49 o 4 8 0 1142.90 1219.01 29.50 o 5 8 0 1673.53 1592.96 67.09 o 6 8 0 30.04 27.40 2.60 o 7 8 0 6.40 6.01 1.50 o 8 8 0 27.80 35.71 2.89 o 1 9 0 57.79 69.63 3.11 o 2 9 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435.01 453.95 18.80 o 3 14 0 287.15 264.35 9.97 o 4 14 0 613.93 590.36 28.42 o 5 14 0 2.38 4.04 1.51 o 1 15 0 54.95 56.26 4.22 o 2 15 0 222.26 199.19 10.77 o 3 15 0 11.43 10.50 1.65 o 0 16 0 1142.52 949.06 64.39 o 1 16 0 439.96 362.59 18.10 o 2 16 0 26.23 19.47 3.14 o -9 0 1 0.11 4.71 2.83 o -7 0 1 6993.31 6553.76 309.24 o -5 0 1 1857.05 1283.24 48.39 o -3 0 1 13363.88 11970.16 1194.49 o 1 0 1 762.60 307.77 22.30 o 3 0 1 239.19 364.78 18.55 o 5 0 1 33.43 33.74 3.00 o 7 0 1 289.66 329.48 25.13 o -9 1 1 1809.80 1616.27 77.62 o -8 1 1 267.61 278.55 12.63 o -7 1 1 1606.75 1602.02 48.74 o -6 1 1 110.87 117.11 5.26 o -5 1 1 390.81 346.66 11.16 o -4 1 1 185.29 212.66 9.38 o -3 1 1 637.22 820.06 29.40 o -2 1 1 2.67 1.29 0.81 o -1 1 1 1450.54 1031.68 31.81 o 1 1 1 5119.72 4711.69 314.05 o 2 1 1 3647.76 2286.33 109.38 o 3 1 1 4810.54 5226.20 145.52 o 4 1 1 7.41 2.62 1.68 o 5 1 1 2379.80 2180.32 57.47 o 6 1 1 16.19 18.05 1.74 o 7 1 1 69.16 78.03 4.27 o 8 1 1 1.84 4.71 2.00 o 9 1 1 39.53 40.70 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198.17 12.73 o 8 3 1 213.42 224.63 9.10 o 9 3 1 473.46 403.73 16.91 o -9 4 1 58.01 59.54 3.92 o -8 4 1 32.62 30.35 2.65 o -7 4 1 47.11 48.48 6.39 o -6 4 1 398.35 408.24 17.46 o -5 4 1 674.03 702.36 19.34 o -4 4 1 2544.87 2443.13 48.89 o -3 4 1 370.20 401.96 16.68 o -2 4 1 1254.01 1517.67 52.49 o -1 4 1 9322.00 11764.69 390.18 o 0 4 1 46239.28 30233.77 1418.68 o 1 4 1 426.66 685.09 25.06 o 2 4 1 2332.65 3418.55 150.46 o 3 4 1 843.89 988.50 40.83 o 4 4 1 708.35 700.91 17.78 o 5 4 1 1330.07 1362.08 41.49 o 6 4 1 20.71 21.55 2.37 o 7 4 1 896.46 899.48 36.51 o 8 4 1 59.75 63.77 4.34 o 9 4 1 38.82 25.33 2.94 o -9 5 1 457.37 437.37 18.25 o -8 5 1 742.20 902.45 31.56 o -7 5 1 23.67 23.20 1.91 o -6 5 1 68.36 52.60 4.03 o -5 5 1 8.94 9.08 1.14 o -4 5 1 917.73 852.05 19.21 o -3 5 1 195.46 198.87 8.28 o -2 5 1 1922.18 1986.72 61.44 o -1 5 1 5786.21 7622.84 252.92 o 0 5 1 1530.83 1856.79 100.42 o 1 5 1 3501.91 4989.64 204.00 o 2 5 1 1.72 7.58 1.32 o 3 5 1 2415.44 2360.24 85.90 o 4 5 1 842.48 946.69 23.13 o 5 5 1 36.72 29.29 1.82 o 6 5 1 25.65 19.99 3.31 o 7 5 1 625.66 401.21 21.54 o 8 5 1 20.44 18.80 2.41 o 9 5 1 34.68 44.91 5.97 o -8 6 1 391.92 391.93 14.64 o -7 6 1 703.78 490.46 16.63 o -6 6 1 1124.39 757.87 23.91 o -5 6 1 1169.41 1245.58 32.31 o -4 6 1 553.67 563.27 13.58 o -3 6 1 1705.36 1545.88 31.99 o -2 6 1 102.69 117.58 7.75 o -1 6 1 1928.70 2232.54 77.51 o 0 6 1 17.87 14.55 1.77 o 1 6 1 988.75 1281.79 66.52 o 2 6 1 194.43 241.09 21.04 o 3 6 1 1181.29 1177.28 30.59 o 4 6 1 162.00 169.20 5.17 o 5 6 1 98.67 107.57 3.77 o 6 6 1 246.90 173.69 7.50 o 7 6 1 2.36 3.30 1.13 o 8 6 1 121.98 114.23 6.16 o -8 7 1 27.74 28.92 2.84 o -7 7 1 708.44 696.30 20.32 o -6 7 1 14.44 15.41 2.06 o -5 7 1 358.95 405.96 14.99 o -4 7 1 304.86 325.40 8.60 o -3 7 1 95.87 94.72 2.99 o -2 7 1 1491.02 1369.95 39.10 o 1 7 1 20.76 48.05 9.74 o 2 7 1 985.48 883.43 25.05 o 3 7 1 1264.00 1270.92 27.88 o 4 7 1 421.30 447.47 12.22 o 5 7 1 152.17 169.32 7.24 o 6 7 1 79.32 86.88 5.07 o 7 7 1 349.34 372.79 19.99 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12 1 197.85 201.64 8.31 o 2 12 1 99.58 100.99 4.90 o 3 12 1 24.96 24.32 2.06 o 4 12 1 124.91 125.79 5.62 o 5 12 1 191.84 197.94 8.00 o 6 12 1 33.43 34.73 2.38 o -5 13 1 596.41 636.87 22.30 o -4 13 1 367.33 391.04 14.32 o -3 13 1 592.46 646.69 22.96 o -2 13 1 227.86 243.01 9.57 o -1 13 1 35.22 41.28 3.30 o 0 13 1 89.25 99.06 9.74 o 1 13 1 73.11 67.38 8.11 o 2 13 1 37.71 29.43 2.42 o 3 13 1 12.30 16.63 1.80 o 4 13 1 14.38 16.44 1.99 o 5 13 1 67.25 61.60 5.49 o -5 14 1 58.89 58.42 6.28 o -4 14 1 308.81 306.70 11.26 o -3 14 1 809.95 823.81 28.50 o -2 14 1 419.81 406.00 16.98 o -1 14 1 475.91 538.86 22.18 o 0 14 1 138.38 142.18 7.01 o 1 14 1 52.70 61.64 3.98 o 2 14 1 3.89 7.96 1.55 o 3 14 1 16.08 21.21 2.22 o 4 14 1 11.67 12.16 2.10 o 5 14 1 201.34 171.18 23.23 o -3 15 1 356.95 321.85 16.64 o -2 15 1 4.24 3.82 1.09 o -1 15 1 74.55 68.87 3.98 o 0 15 1 245.36 239.91 12.77 o 1 15 1 310.20 269.69 20.10 o 2 15 1 1.95 4.08 2.04 o 3 15 1 258.01 237.36 25.60 o -1 16 1 7.68 8.77 1.57 o 0 16 1 89.08 77.47 7.38 o 1 16 1 111.94 112.13 9.42 o 2 16 1 41.27 35.18 4.08 o -8 0 2 775.98 726.73 36.53 o -6 0 2 11.18 9.57 2.10 o -4 0 2 908.37 832.06 43.96 o -2 0 2 4567.76 1949.47 157.81 o 0 0 2 4229.30 2726.77 130.68 o 2 0 2 2793.62 3209.60 226.42 o 4 0 2 8171.46 7587.34 436.18 o 6 0 2 3605.51 3510.37 166.21 o 8 0 2 547.06 574.71 42.09 o -9 1 2 5.73 4.27 1.61 o -8 1 2 23.46 29.31 3.07 o -7 1 2 12.61 17.35 1.84 o -6 1 2 15.87 15.76 1.80 o -5 1 2 386.34 322.30 9.81 o -4 1 2 6806.87 5952.13 166.57 o -3 1 2 3024.75 3095.46 105.00 o -2 1 2 1340.21 953.25 52.83 o -1 1 2 4940.16 2395.12 95.61 o 0 1 2 21.44 11.11 1.37 o 1 1 2 311.64 527.84 15.54 o 2 1 2 11.88 19.49 1.93 o 3 1 2 162.58 215.53 8.71 o 4 1 2 575.19 630.85 23.00 o 5 1 2 676.25 649.47 22.06 o 6 1 2 110.10 117.14 6.22 o 7 1 2 699.76 747.03 30.58 o 8 1 2 1233.98 1324.04 91.71 o 9 1 2 60.62 60.48 7.85 o -9 2 2 109.47 132.05 8.33 o -8 2 2 684.35 604.75 21.71 o -7 2 2 689.73 592.11 47.69 o -6 2 2 1445.21 1392.04 42.59 o -5 2 2 749.00 653.09 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2 263.79 183.79 16.36 o -6 4 2 1925.65 1778.63 69.81 o -5 4 2 7.35 2.12 0.77 o -4 4 2 6297.16 5634.03 106.35 o -3 4 2 32.80 44.31 3.46 o -2 4 2 171.02 191.06 9.47 o -1 4 2 78.84 117.90 3.97 o 0 4 2 4852.62 6366.30 211.13 o 1 4 2 0.99 4.98 1.11 o 2 4 2 22.33 31.22 3.17 o 3 4 2 928.98 1069.78 44.15 o 4 4 2 467.18 413.99 11.86 o 5 4 2 1926.07 1911.07 57.79 o 6 4 2 3594.89 3711.17 176.21 o 7 4 2 8.76 12.00 1.78 o 8 4 2 425.67 454.30 19.28 o 9 4 2 338.83 348.91 26.07 o -9 5 2 155.70 155.23 9.10 o -8 5 2 8.29 8.50 1.59 o -7 5 2 456.29 378.96 20.45 o -6 5 2 208.21 111.31 11.43 o -5 5 2 15.75 14.66 1.40 o -4 5 2 1210.36 1110.45 28.12 o -3 5 2 22.65 21.00 1.70 o -2 5 2 264.41 241.63 11.62 o -1 5 2 179.35 216.08 12.15 o 0 5 2 8171.56 10004.40 468.90 o 1 5 2 61.73 140.02 5.28 o 2 5 2 581.51 758.44 30.41 o 3 5 2 352.45 311.70 9.56 o 4 5 2 274.25 258.83 6.97 o 5 5 2 0.68 2.45 1.01 o 6 5 2 158.60 83.34 5.12 o 7 5 2 1806.96 1890.28 90.95 o 8 5 2 326.55 334.45 14.62 o -8 6 2 55.27 60.49 3.53 o -7 6 2 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1583.82 1967.54 133.17 o -7 1 9 15.57 18.14 2.03 o -6 1 9 197.59 199.00 11.57 o -5 1 9 85.99 89.26 5.80 o -4 1 9 4.14 6.75 1.64 o -3 1 9 378.10 369.83 14.13 o -2 1 9 27.64 39.92 3.05 o -1 1 9 552.32 614.40 22.44 o 0 1 9 2068.64 1970.39 77.01 o 1 1 9 558.28 602.32 19.26 o 2 1 9 1117.55 1110.94 34.29 o 3 1 9 45.50 44.26 3.25 o 4 1 9 3.09 2.12 1.24 o 5 1 9 273.44 264.42 10.71 o 6 1 9 85.38 76.65 4.27 o 7 1 9 380.09 357.70 18.51 o -7 2 9 78.79 81.59 4.76 o -6 2 9 1515.28 1553.57 43.38 o -5 2 9 287.53 276.68 14.46 o -4 2 9 662.95 596.79 38.22 o -3 2 9 490.61 501.59 22.16 o -2 2 9 4.39 9.03 1.39 o -1 2 9 277.57 307.46 10.50 o 0 2 9 8.87 16.95 1.73 o 1 2 9 18.55 20.59 2.16 o 2 2 9 431.45 436.00 18.68 o 3 2 9 70.98 76.28 4.77 o 4 2 9 622.64 563.46 23.63 o 5 2 9 285.98 267.64 12.43 o 6 2 9 168.14 191.44 9.23 o 7 2 9 301.17 299.91 15.14 o -7 3 9 176.23 181.06 7.42 o -6 3 9 157.01 182.05 7.05 o -5 3 9 59.62 54.11 7.68 o -4 3 9 38.17 43.87 3.97 o -3 3 9 2219.89 1490.48 102.70 o -2 3 9 1.54 3.96 1.46 o -1 3 9 3871.39 3864.86 105.71 o 0 3 9 367.27 352.08 11.79 o 1 3 9 3552.33 3721.11 121.61 o 2 3 9 92.31 90.15 4.69 o 3 3 9 719.19 730.81 30.04 o 4 3 9 542.89 335.69 19.47 o 5 3 9 33.06 20.72 2.95 o 6 3 9 74.82 79.89 4.26 o 7 3 9 63.85 71.60 4.21 o -7 4 9 193.22 176.64 7.44 o -6 4 9 72.35 73.28 3.76 o -5 4 9 1007.10 1030.96 36.08 o -4 4 9 1.78 4.46 2.12 o -3 4 9 126.54 101.82 11.70 o -2 4 9 387.80 301.33 16.66 o -1 4 9 30.00 39.02 2.61 o 0 4 9 2125.41 2234.81 67.67 o 1 4 9 2763.51 2928.86 88.08 o 2 4 9 38.58 41.21 4.51 o 3 4 9 541.82 519.91 21.82 o 4 4 9 474.63 302.01 16.98 o 5 4 9 15.29 16.28 3.12 o 6 4 9 294.26 306.74 13.72 o 7 4 9 13.28 7.54 2.83 o -7 5 9 90.03 103.52 6.26 o -6 5 9 134.93 165.68 7.18 o -5 5 9 7.25 9.03 1.75 o -4 5 9 27.68 24.27 3.28 o -3 5 9 413.46 426.39 18.56 o -2 5 9 7.50 3.75 1.32 o -1 5 9 1652.92 1802.03 54.89 o 0 5 9 419.17 431.36 15.90 o 1 5 9 3634.99 3717.96 124.60 o 2 5 9 2881.37 2987.74 89.77 o 3 5 9 126.78 131.51 7.00 o 4 5 9 582.40 340.59 27.17 o 5 5 9 48.37 46.53 3.86 o 6 5 9 69.42 90.80 5.31 o -6 6 9 92.42 87.10 4.43 o -5 6 9 328.62 359.09 12.27 o -4 6 9 115.75 83.67 5.38 o -3 6 9 125.28 146.77 6.74 o -2 6 9 11.83 11.76 1.78 o -1 6 9 252.37 251.23 9.97 o 0 6 9 1015.55 965.17 30.06 o 1 6 9 34.48 36.07 2.62 o 2 6 9 382.47 413.81 15.66 o 3 6 9 834.03 878.41 27.70 o 4 6 9 0.31 0.70 0.93 o 5 6 9 390.79 382.85 14.46 o 6 6 9 20.19 21.90 2.45 o -6 7 9 116.64 133.21 6.58 o -5 7 9 200.42 233.49 8.40 o -4 7 9 301.59 307.41 15.48 o -3 7 9 212.67 213.07 14.78 o -2 7 9 779.69 878.12 30.93 o -1 7 9 1.27 1.62 0.96 o 0 7 9 45.09 38.47 4.66 o 1 7 9 354.03 251.46 17.27 o 2 7 9 320.93 389.50 14.80 o 3 7 9 32.59 31.64 2.50 o 4 7 9 211.27 226.60 7.54 o 5 7 9 374.64 395.53 14.64 o 6 7 9 113.90 121.60 6.22 o -6 8 9 1710.78 1804.62 86.28 o -5 8 9 502.01 537.69 17.27 o -4 8 9 577.37 646.86 20.61 o -3 8 9 634.24 618.20 22.34 o -2 8 9 246.16 263.97 9.46 o -1 8 9 1.11 2.23 1.01 o 0 8 9 1.27 0.71 1.21 o 1 8 9 144.59 115.39 7.45 o 2 8 9 77.27 48.02 3.82 o 3 8 9 0.97 3.99 2.23 o 4 8 9 308.64 338.30 10.49 o 5 8 9 13.56 11.36 1.52 o -5 9 9 68.48 58.96 4.66 o -4 9 9 29.56 33.02 2.65 o -3 9 9 1280.88 1270.38 39.07 o -2 9 9 22.43 23.67 2.12 o -1 9 9 401.06 420.38 18.30 o 0 9 9 25.62 26.52 4.31 o 1 9 9 227.99 220.35 17.67 o 2 9 9 115.15 109.45 4.79 o 3 9 9 622.34 652.98 19.10 o 4 9 9 62.88 75.86 3.77 o 5 9 9 361.15 349.69 21.06 o -4 10 9 0.41 1.78 1.28 o -3 10 9 310.08 300.91 10.22 o -2 10 9 11.71 10.31 1.72 o -1 10 9 92.23 97.37 4.53 o 0 10 9 382.48 401.82 15.19 o 1 10 9 122.16 129.55 6.11 o 2 10 9 140.99 157.06 6.89 o 3 10 9 230.90 254.76 9.96 o 4 10 9 3.23 3.89 1.16 o -4 11 9 184.75 152.96 12.88 o -3 11 9 244.09 232.12 12.88 o -2 11 9 19.12 13.08 2.44 o -1 11 9 215.89 240.14 9.72 o 0 11 9 232.66 249.14 9.99 o 1 11 9 358.45 415.72 17.45 o 2 11 9 883.12 902.73 31.44 o 3 11 9 615.68 632.20 22.22 o -3 12 9 420.10 332.58 24.18 o -2 12 9 6.14 7.71 1.88 o -1 12 9 141.28 131.75 6.82 o 0 12 9 125.93 121.36 5.50 o 1 12 9 654.07 656.46 28.83 o 2 12 9 44.03 43.18 3.51 o 3 12 9 92.73 119.04 12.25 o -6 0 10 655.70 677.73 48.68 o -4 0 10 169.42 181.89 11.78 o -2 0 10 419.01 275.73 22.30 o 0 0 10 12823.73 11098.34 1097.92 o 2 0 10 3465.30 3354.29 129.88 o 4 0 10 325.05 431.86 22.97 o 6 0 10 6.14 17.55 2.86 o -7 1 10 433.90 456.64 32.66 o -6 1 10 1.69 3.38 1.26 o -5 1 10 418.99 457.58 19.82 o -4 1 10 152.88 156.53 7.30 o -3 1 10 70.71 35.46 5.34 o -2 1 10 212.84 149.12 15.00 o -1 1 10 529.29 481.36 33.36 o 0 1 10 320.25 363.15 15.77 o 1 1 10 2014.00 2012.25 78.82 o 2 1 10 533.77 519.63 21.93 o 3 1 10 18.04 20.30 2.27 o 4 1 10 1263.65 1262.51 43.73 o 5 1 10 104.55 84.88 4.57 o 6 1 10 49.49 58.58 3.98 o -7 2 10 292.24 252.80 19.16 o -6 2 10 0.94 4.73 1.10 o -5 2 10 4.01 4.45 1.56 o -4 2 10 59.72 68.32 4.93 o -3 2 10 0.95 1.32 1.17 o -2 2 10 341.95 223.32 10.70 o -1 2 10 133.77 133.47 8.12 o 0 2 10 1606.15 1549.53 53.00 o 1 2 10 2249.17 2272.36 88.79 o 2 2 10 1519.23 1595.53 77.18 o 3 2 10 474.65 482.05 25.20 o 4 2 10 755.39 743.09 30.46 o 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