#------------------------------------------------------------------------------ #$Date: 2016-04-06 19:39:57 +0300 (Wed, 06 Apr 2016) $ #$Revision: 181912 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/24/11/2241127.hkl $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/ # # All data on this site have been placed in the public domain by the # contributors. # data_2241127 _cell_angle_alpha 90.000 _cell_angle_beta 101.084 _cell_angle_gamma 90.000 _cell_length_a 17.0581 _cell_length_b 14.1660 _cell_length_c 10.3215 _exptl_crystal_F_000 1216.00 _reflns_d_resolution_high 0.7698 _cod_data_source_file hb7500IIsup3.hkl _cod_data_source_block II #BEGIN Tags that were not found in dictionaries: _shelx_title ' 2' _shelx_refln_list_code 4 _shelx_f_calc_maximum 505.81 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _space_group_symop_operation_xyz 'x, y, z' 'x, -y, z+1/2' 'x+1/2, y+1/2, z' 'x+1/2, -y+1/2, z+1/2' '-x, -y, -z' '-x, y, -z-1/2' '-x+1/2, -y+1/2, -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 12123.22 12188.62 118.14 o 4 0 0 8195.70 8901.01 137.32 o 6 0 0 5924.03 6242.66 160.20 o 8 0 0 21204.81 22351.15 285.62 o 10 0 0 999.93 1032.26 102.52 o 12 0 0 6482.46 6887.12 278.64 o 14 0 0 2287.55 2072.63 140.58 o 16 0 0 1822.52 1867.88 174.85 o 18 0 0 107.37 144.80 59.15 o 20 0 0 3122.24 3168.57 256.39 o 3 1 0 10322.26 10718.13 109.15 o 5 1 0 11777.71 11757.90 125.12 o 7 1 0 4283.78 4052.79 80.83 o 9 1 0 243.36 212.68 20.40 o 11 1 0 0.33 1.23 18.20 o 13 1 0 30.69 6.10 27.91 o 15 1 0 275.53 225.53 34.55 o 17 1 0 2748.94 2839.45 156.21 o 19 1 0 184.01 99.81 43.50 o 21 1 0 169.11 229.72 69.52 o 0 2 0 37790.86 39105.49 747.16 o 2 2 0 5814.50 5418.53 85.95 o 4 2 0 36925.35 38157.12 256.42 o 6 2 0 308.68 373.56 23.02 o 8 2 0 41.43 33.36 13.28 o 10 2 0 3631.22 3537.11 99.17 o 12 2 0 235.53 203.65 46.62 o 14 2 0 919.34 805.19 53.49 o 16 2 0 97.20 176.53 43.97 o 18 2 0 7.68 4.02 32.84 o 20 2 0 0.39 -56.93 37.95 o 1 3 0 6186.21 7226.27 108.15 o 3 3 0 5435.86 5163.03 96.31 o 5 3 0 8765.65 8988.04 143.71 o 7 3 0 18580.40 19486.93 244.63 o 9 3 0 280.59 240.21 24.37 o 11 3 0 68.97 60.30 16.56 o 13 3 0 5222.11 5440.31 174.84 o 15 3 0 274.38 285.69 38.04 o 17 3 0 79.87 23.89 30.35 o 19 3 0 0.07 -35.93 46.51 o 21 3 0 20.78 -14.63 28.49 o 0 4 0 1.13 20.76 16.18 o 2 4 0 2350.72 2647.71 73.88 o 4 4 0 1939.07 1669.72 60.44 o 6 4 0 15.12 -15.22 14.29 o 8 4 0 12.92 -6.18 14.59 o 10 4 0 7310.56 7282.37 130.85 o 12 4 0 1858.71 1794.80 87.35 o 14 4 0 617.27 554.36 43.71 o 16 4 0 6.21 -4.71 34.03 o 18 4 0 329.38 343.83 72.85 o 20 4 0 0.86 73.83 48.78 o 1 5 0 37988.32 39514.48 292.25 o 3 5 0 5029.38 4650.89 101.66 o 5 5 0 9958.18 10899.28 171.44 o 7 5 0 93.76 66.77 18.22 o 9 5 0 1289.83 1304.77 66.92 o 11 5 0 3157.85 2957.80 99.34 o 13 5 0 3.16 -14.64 24.31 o 15 5 0 579.93 638.80 52.03 o 17 5 0 51.20 135.22 62.17 o 19 5 0 103.35 3.99 62.96 o 0 6 0 9946.75 9684.13 210.61 o 2 6 0 3403.51 3152.58 87.78 o 4 6 0 10075.81 9917.73 164.79 o 6 6 0 10745.27 11071.25 190.01 o 8 6 0 2660.58 2406.14 106.92 o 10 6 0 3102.90 2968.34 120.50 o 12 6 0 5774.76 5740.34 148.78 o 14 6 0 942.04 1072.76 53.55 o 16 6 0 68.39 49.11 38.82 o 18 6 0 33.06 49.87 51.21 o 20 6 0 912.85 1045.63 127.94 o 1 7 0 6.57 14.17 14.21 o 3 7 0 1377.39 1260.39 58.72 o 5 7 0 4.68 21.06 16.75 o 7 7 0 4471.34 4335.30 138.29 o 9 7 0 6722.31 6429.21 97.58 o 11 7 0 989.09 1026.55 73.75 o 13 7 0 1852.44 1763.84 112.31 o 15 7 0 1497.72 1497.64 100.75 o 17 7 0 473.04 477.62 77.15 o 19 7 0 18.48 2.78 45.58 o 0 8 0 1298.62 1292.20 127.74 o 2 8 0 4413.92 4844.66 131.22 o 4 8 0 343.13 450.58 42.88 o 6 8 0 0.97 17.86 23.26 o 8 8 0 37.67 3.36 21.29 o 10 8 0 222.73 60.72 33.68 o 12 8 0 207.85 128.23 35.33 o 14 8 0 0.09 -2.10 36.50 o 16 8 0 620.44 483.53 76.36 o 18 8 0 47.64 52.24 47.01 o 1 9 0 687.47 510.45 44.39 o 3 9 0 610.37 520.15 46.03 o 5 9 0 1111.53 995.45 65.00 o 7 9 0 120.58 98.45 31.08 o 9 9 0 138.35 130.42 35.99 o 11 9 0 914.76 928.38 85.75 o 13 9 0 53.48 -10.54 30.30 o 15 9 0 7.80 97.16 57.80 o 17 9 0 582.57 712.01 155.18 o 0 10 0 9821.02 9861.76 287.72 o 2 10 0 15591.98 15094.57 244.20 o 4 10 0 162.20 94.46 29.79 o 6 10 0 2541.28 2437.45 121.91 o 8 10 0 441.00 347.11 61.25 o 10 10 0 2414.30 2311.93 118.68 o 12 10 0 267.65 171.84 56.50 o 14 10 0 3682.19 3969.13 222.35 o 16 10 0 773.58 1307.29 170.36 o 18 10 0 36.97 5.73 60.63 o 1 11 0 2096.13 1999.19 107.57 o 3 11 0 1495.24 1510.66 97.54 o 5 11 0 1038.64 960.13 78.77 o 7 11 0 415.57 359.54 77.30 o 9 11 0 2081.20 2149.71 143.66 o 11 11 0 65.06 55.62 61.08 o 13 11 0 84.98 97.19 51.39 o 15 11 0 55.14 83.38 58.92 o 17 11 0 5.08 90.27 66.16 o 0 12 0 11046.48 10182.57 506.07 o 2 12 0 2334.60 2231.12 119.86 o 4 12 0 183.87 220.90 43.18 o 6 12 0 15.48 22.78 24.18 o 8 12 0 1372.31 1690.91 127.84 o 10 12 0 0.98 -0.54 49.48 o 12 12 0 149.77 148.62 43.15 o 14 12 0 1083.79 1188.99 153.82 o 16 12 0 13.10 -57.37 80.22 o 1 13 0 249.13 140.83 58.55 o 3 13 0 1001.57 961.68 97.23 o 5 13 0 836.64 760.74 88.08 o 7 13 0 1799.27 1823.25 160.14 o 9 13 0 2163.61 1984.08 173.98 o 11 13 0 78.53 58.81 57.32 o 13 13 0 157.94 216.03 83.93 o 15 13 0 95.91 15.39 87.14 o 0 14 0 234.03 57.89 54.11 o 2 14 0 151.28 69.23 43.28 o 4 14 0 249.81 287.39 67.73 o 6 14 0 9.69 57.27 47.41 o 8 14 0 1166.31 1265.25 142.19 o 10 14 0 185.93 74.00 67.76 o 12 14 0 425.28 366.62 107.71 o 14 14 0 67.37 43.56 95.08 o 1 15 0 995.30 623.41 102.40 o 3 15 0 15.47 45.14 46.57 o 5 15 0 23.32 -34.00 36.25 o 7 15 0 2560.01 3097.61 223.44 o 9 15 0 394.82 248.58 98.05 o 11 15 0 25.69 36.81 56.66 o 0 16 0 7.79 82.45 74.22 o 2 16 0 1461.88 1513.19 133.12 o 4 16 0 990.52 1192.70 119.27 o 6 16 0 9.84 35.59 40.82 o 8 16 0 193.50 8.22 93.51 o 10 16 0 2718.00 3531.94 260.63 o 1 17 0 70.58 1.82 52.76 o 3 17 0 71.09 150.23 60.38 o 5 17 0 71.94 83.64 62.88 o 7 17 0 663.36 619.04 147.50 o 0 18 0 295.11 786.57 183.81 o 2 18 0 12.17 -77.21 65.85 o 4 18 0 10.11 -16.86 81.15 o -21 1 1 4.37 -53.80 45.21 o -19 1 1 731.09 797.14 90.14 o -17 1 1 601.42 650.16 77.98 o -15 1 1 2603.09 2425.08 133.48 o -13 1 1 1520.16 1438.78 66.06 o -11 1 1 3460.32 3534.12 89.30 o -9 1 1 20949.41 21655.70 171.99 o -7 1 1 5.34 6.34 6.47 o -5 1 1 255847.61 250841.86 943.49 o -3 1 1 13809.23 13735.09 84.69 o -1 1 1 1441.93 1372.70 34.24 o 1 1 1 4.97 9.39 7.22 o 3 1 1 28590.91 29874.74 209.46 o 5 1 1 3551.86 3529.92 58.36 o 7 1 1 2577.63 2379.36 49.72 o 9 1 1 1138.73 1028.61 33.67 o 11 1 1 5044.27 5120.43 123.97 o 13 1 1 3644.37 3674.17 121.42 o 15 1 1 431.77 477.94 47.59 o 17 1 1 2785.99 3237.30 166.58 o 19 1 1 1491.92 1628.73 127.18 o 21 1 1 2.02 35.71 56.87 o -20 2 1 113.26 131.09 52.91 o -18 2 1 5.24 -23.40 54.25 o -16 2 1 30.32 -6.96 32.55 o -14 2 1 112.61 111.06 23.54 o -12 2 1 9775.55 9860.17 164.29 o -10 2 1 685.75 656.82 28.74 o -8 2 1 2563.54 2643.64 49.65 o -6 2 1 10417.52 9489.21 88.71 o -4 2 1 118789.67 122692.54 602.31 o -2 2 1 7044.88 7169.50 137.14 o 0 2 1 24.39 17.93 9.13 o 2 2 1 5834.52 5766.33 103.17 o 4 2 1 708.38 777.89 27.40 o 6 2 1 1503.64 1351.14 33.91 o 8 2 1 14340.61 14674.67 136.93 o 10 2 1 56.69 15.66 13.85 o 12 2 1 199.04 174.01 21.57 o 14 2 1 377.67 390.51 34.83 o 16 2 1 2953.13 3084.55 140.91 o 18 2 1 9.91 44.22 34.35 o 20 2 1 34.67 110.23 77.53 o -21 3 1 524.27 569.11 97.04 o -19 3 1 254.85 335.79 68.76 o -17 3 1 386.69 504.88 70.22 o -15 3 1 1957.63 1888.03 93.45 o -13 3 1 177.64 144.25 29.34 o -11 3 1 86.55 49.45 19.14 o -9 3 1 1635.16 1125.28 104.09 o -7 3 1 2901.32 2685.04 75.26 o -5 3 1 2966.31 3290.85 62.85 o -3 3 1 7632.39 7756.57 111.77 o -1 3 1 29216.45 29957.75 265.39 o 1 3 1 2968.80 3124.62 65.43 o 3 3 1 131.03 161.57 20.50 o 5 3 1 5185.66 5092.05 81.04 o 7 3 1 447.41 500.91 32.69 o 9 3 1 1260.08 1175.44 58.29 o 11 3 1 2599.23 2667.60 81.67 o 13 3 1 2461.19 2312.95 114.06 o 15 3 1 48.00 51.29 20.91 o 17 3 1 3454.67 3419.37 202.82 o 19 3 1 31.22 -45.96 44.00 o 21 3 1 61.79 -3.26 78.28 o -20 4 1 100.67 63.02 107.99 o -18 4 1 1154.71 1271.89 161.84 o -16 4 1 2115.46 2349.08 144.71 o -14 4 1 8.66 11.39 11.27 o -12 4 1 655.57 633.02 41.55 o -10 4 1 20230.06 21004.48 246.02 o -8 4 1 4548.27 4677.74 102.62 o -6 4 1 1087.17 1258.34 46.04 o -4 4 1 19472.22 19119.86 210.09 o -2 4 1 1274.16 1342.66 48.79 o 0 4 1 2043.64 1891.16 52.40 o 2 4 1 2128.20 1937.27 62.89 o 4 4 1 9446.98 9214.56 145.85 o 6 4 1 108.46 144.95 17.04 o 8 4 1 469.37 261.64 34.74 o 10 4 1 2704.45 2701.33 79.49 o 12 4 1 5.60 -4.32 19.86 o 14 4 1 7.21 32.19 23.64 o 16 4 1 1965.67 2067.41 154.77 o 18 4 1 0.31 -12.79 66.02 o 20 4 1 738.65 1025.90 126.15 o -21 5 1 258.32 306.14 95.90 o -19 5 1 16.50 37.60 45.37 o -17 5 1 1.92 -5.26 31.19 o -15 5 1 3783.46 3811.50 109.94 o -13 5 1 4933.70 5022.68 124.47 o -11 5 1 1653.95 1476.55 81.05 o -9 5 1 19.82 11.34 16.03 o -7 5 1 3228.13 3091.52 77.86 o -5 5 1 749.49 560.30 39.92 o -3 5 1 6141.60 6812.20 126.84 o -1 5 1 12851.46 13126.03 157.62 o 1 5 1 30450.69 31066.90 279.71 o 3 5 1 6594.06 6983.98 127.66 o 5 5 1 4324.73 4395.93 112.41 o 7 5 1 19448.61 18902.99 192.02 o 9 5 1 20190.62 19908.05 319.68 o 11 5 1 1148.99 1133.75 54.96 o 13 5 1 195.56 174.08 31.37 o 15 5 1 215.20 210.96 62.86 o 17 5 1 72.35 -12.97 48.24 o 19 5 1 11.12 32.38 40.90 o -20 6 1 8.71 17.85 46.98 o -18 6 1 302.02 236.33 60.24 o -16 6 1 707.18 684.56 84.99 o -14 6 1 0.45 -29.27 22.48 o -12 6 1 1034.31 983.98 71.67 o -10 6 1 901.65 1115.67 66.39 o -8 6 1 1717.04 1793.92 68.06 o -6 6 1 9083.73 9453.96 199.88 o -4 6 1 921.20 1316.87 68.50 o -2 6 1 3133.75 3129.17 81.23 o 0 6 1 6080.80 6717.57 211.85 o 2 6 1 1810.90 1862.78 68.47 o 4 6 1 7047.60 6987.95 142.15 o 6 6 1 4684.14 4406.42 124.15 o 8 6 1 35.81 8.78 11.63 o 10 6 1 544.98 410.62 48.24 o 12 6 1 766.23 674.14 57.61 o 14 6 1 61.52 94.74 28.62 o 16 6 1 0.01 29.97 36.32 o 18 6 1 417.45 292.06 76.33 o 20 6 1 95.34 -55.51 50.93 o -19 7 1 61.72 135.39 48.15 o -17 7 1 297.08 302.49 62.21 o -15 7 1 36.87 4.40 23.59 o -13 7 1 2093.48 2099.76 106.23 o -11 7 1 1755.57 1894.09 92.45 o -9 7 1 22.21 -6.79 12.71 o -7 7 1 43.15 9.68 16.72 o -5 7 1 10838.83 10831.35 216.12 o -3 7 1 6946.68 7376.81 137.72 o -1 7 1 4852.69 4795.69 129.07 o 1 7 1 927.93 1194.23 56.84 o 3 7 1 289.51 159.38 34.37 o 5 7 1 2.67 -18.14 16.25 o 7 7 1 13159.83 12944.51 244.32 o 9 7 1 0.14 -2.55 11.13 o 11 7 1 1176.69 1028.89 76.97 o 13 7 1 146.38 133.78 27.49 o 15 7 1 2450.46 2388.79 127.69 o 17 7 1 5.60 15.79 44.50 o 19 7 1 69.88 179.37 75.69 o -18 8 1 96.61 142.67 51.09 o -16 8 1 471.80 545.54 81.53 o -14 8 1 418.51 444.58 57.89 o -12 8 1 534.97 374.22 49.48 o -10 8 1 1768.36 1582.81 67.83 o -8 8 1 10.88 -11.56 23.15 o -6 8 1 569.80 304.71 61.72 o -4 8 1 1033.90 938.03 193.25 o -2 8 1 302.96 306.53 41.58 o 0 8 1 7870.94 8212.14 164.76 o 2 8 1 378.28 483.15 45.97 o 4 8 1 2051.14 1835.35 87.58 o 6 8 1 65.38 113.42 27.97 o 8 8 1 126.30 201.44 34.27 o 10 8 1 4253.28 4116.59 150.99 o 12 8 1 118.53 108.63 41.14 o 14 8 1 1704.81 2212.99 137.02 o 16 8 1 296.58 298.08 81.36 o 18 8 1 406.14 266.57 74.90 o -19 9 1 705.80 914.11 123.15 o -17 9 1 399.32 406.46 102.03 o -15 9 1 311.04 164.02 87.73 o -13 9 1 532.69 599.60 70.80 o -11 9 1 557.31 498.26 58.38 o -9 9 1 249.68 148.11 35.56 o -7 9 1 174.02 124.17 31.94 o -5 9 1 1238.06 1295.21 74.19 o -3 9 1 10123.90 9567.26 199.89 o -1 9 1 134.78 76.44 28.03 o 1 9 1 33.94 13.59 17.72 o 3 9 1 1870.65 1857.21 80.79 o 5 9 1 4281.26 4327.59 157.68 o 7 9 1 605.68 560.84 62.26 o 9 9 1 1052.35 1135.41 92.39 o 11 9 1 46.92 79.44 44.07 o 13 9 1 60.12 15.65 45.51 o 15 9 1 372.51 185.67 56.82 o 17 9 1 5528.25 5336.68 254.47 o -18 10 1 495.98 616.89 150.94 o -16 10 1 120.50 33.88 54.71 o -14 10 1 4.80 -19.50 29.93 o -12 10 1 31.46 21.30 40.61 o -10 10 1 74.25 93.93 45.10 o -8 10 1 61.79 21.99 34.17 o -6 10 1 3070.08 3061.55 113.97 o -4 10 1 2340.70 2208.59 98.79 o -2 10 1 3127.49 3316.74 118.13 o 0 10 1 90.48 90.58 26.88 o 2 10 1 10.83 -18.03 19.45 o 4 10 1 1389.19 766.66 261.91 o 6 10 1 711.09 602.27 71.30 o 8 10 1 12.98 -39.01 38.94 o 10 10 1 894.02 893.17 64.60 o 12 10 1 875.29 797.04 100.67 o 14 10 1 171.23 218.09 56.55 o 16 10 1 96.04 269.58 95.07 o -17 11 1 331.24 650.77 150.50 o -15 11 1 334.25 345.14 98.80 o -13 11 1 228.23 351.31 59.70 o -11 11 1 858.09 873.32 94.09 o -9 11 1 1048.53 1043.50 98.41 o -7 11 1 649.34 580.80 60.82 o -5 11 1 8499.98 8715.34 202.73 o -3 11 1 12260.48 11745.34 246.55 o -1 11 1 4355.44 4231.03 162.30 o 1 11 1 51.62 33.56 25.22 o 3 11 1 3068.14 2567.18 133.25 o 5 11 1 676.83 627.65 84.46 o 7 11 1 507.60 435.07 68.07 o 9 11 1 3185.48 3107.69 178.50 o 11 11 1 2158.82 2588.21 171.27 o 13 11 1 2684.36 2928.59 194.74 o 15 11 1 93.56 65.98 65.83 o 17 11 1 3908.08 4484.73 270.81 o -16 12 1 83.11 119.69 62.86 o -14 12 1 2209.73 2239.80 203.75 o -12 12 1 32.34 96.53 56.94 o -10 12 1 17.66 29.38 53.39 o -8 12 1 1832.94 2067.89 139.86 o -6 12 1 7207.99 7370.27 208.23 o -4 12 1 26.98 12.58 22.34 o -2 12 1 293.39 175.56 38.24 o 0 12 1 4089.38 3819.22 169.83 o 2 12 1 1.02 1.90 22.44 o 4 12 1 2742.51 2569.04 149.08 o 6 12 1 833.44 910.87 96.17 o 8 12 1 329.64 256.55 94.75 o 10 12 1 2992.38 3159.58 220.86 o 12 12 1 259.77 94.16 49.28 o 14 12 1 695.74 751.21 105.37 o 16 12 1 5.45 6.76 72.07 o -15 13 1 154.21 167.41 74.76 o -13 13 1 275.64 321.93 71.90 o -11 13 1 773.38 919.63 125.29 o -9 13 1 261.08 55.39 37.29 o -7 13 1 1456.24 1528.11 120.38 o -5 13 1 1944.78 1757.70 121.69 o -3 13 1 113.17 72.37 28.25 o -1 13 1 6.78 -12.93 27.91 o 1 13 1 658.85 450.73 66.07 o 3 13 1 3517.21 3629.51 165.68 o 5 13 1 243.57 243.62 47.51 o 7 13 1 214.49 228.56 59.61 o 9 13 1 15.09 -9.46 42.01 o 11 13 1 92.24 27.90 78.76 o 13 13 1 0.50 -64.20 42.80 o -14 14 1 2.81 -1.74 63.60 o -12 14 1 1758.70 1848.81 185.57 o -10 14 1 39.55 0.20 102.36 o -8 14 1 111.16 32.06 56.33 o -6 14 1 179.14 152.13 46.51 o -4 14 1 1636.66 1730.95 122.53 o -2 14 1 1018.90 1198.22 109.03 o 0 14 1 267.34 126.36 60.45 o 2 14 1 1648.05 1465.48 146.17 o 4 14 1 2777.98 2594.05 164.25 o 6 14 1 1989.92 2346.89 181.94 o 8 14 1 543.72 495.96 87.76 o 10 14 1 250.86 247.52 64.98 o 12 14 1 41.49 19.20 49.25 o -11 15 1 495.30 368.59 88.70 o -9 15 1 466.61 898.31 156.94 o -7 15 1 483.23 381.58 113.22 o -5 15 1 475.43 318.32 78.56 o -3 15 1 0.13 22.36 53.83 o -1 15 1 591.79 379.64 59.78 o 1 15 1 731.82 586.68 83.97 o 3 15 1 190.93 158.63 48.99 o 5 15 1 382.36 485.13 72.85 o 7 15 1 1567.79 1571.42 124.93 o 9 15 1 215.85 168.87 79.34 o 11 15 1 130.75 63.23 114.37 o -10 16 1 1.21 -35.76 51.19 o -8 16 1 39.66 86.89 69.51 o -6 16 1 397.83 254.17 76.06 o -4 16 1 87.32 31.04 60.49 o -2 16 1 63.85 59.37 73.11 o 0 16 1 55.59 -58.68 39.12 o 2 16 1 1.76 5.36 39.37 o 4 16 1 22.86 64.70 52.24 o 6 16 1 334.35 442.47 81.78 o 8 16 1 102.15 91.78 67.82 o 10 16 1 50.33 29.36 70.21 o -7 17 1 636.98 433.34 97.12 o -5 17 1 20.53 -7.12 49.65 o -3 17 1 491.35 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