#------------------------------------------------------------------------------ #$Date: 2016-04-06 17:08:40 +0300 (Wed, 06 Apr 2016) $ #$Revision: 181907 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/24/07/2240778.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_2240778 _cell_angle_alpha 90.000 _cell_angle_beta 110.255 _cell_angle_gamma 90.000 _cell_length_a 20.0721 _cell_length_b 14.1899 _cell_length_c 7.0786 _exptl_crystal_F_000 912.00 _reflns_d_resolution_high 0.8404 _cod_data_source_file is5393Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' dbanth_tol_170_1_0m' _shelx_refln_list_code 4 _shelx_f_calc_maximum 225.72 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_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 19349.89 18873.75 1150.67 o 4 0 0 972.74 931.88 72.90 o 6 0 0 6621.73 6971.31 414.34 o 8 0 0 498.13 482.26 22.60 o 10 0 0 288.58 324.74 18.65 o 12 0 0 117.53 120.86 7.36 o 14 0 0 6881.53 6947.29 339.46 o 16 0 0 368.54 486.59 24.70 o 18 0 0 3184.16 3196.98 157.12 o 20 0 0 115.02 143.98 9.46 o 22 0 0 1398.02 1448.73 71.99 o 1 1 0 1941.16 1935.29 55.38 o 3 1 0 14886.56 14813.31 471.26 o 5 1 0 5340.43 5303.92 145.67 o 7 1 0 7562.60 7839.96 296.01 o 9 1 0 131.44 142.23 4.85 o 11 1 0 272.96 301.42 11.22 o 13 1 0 352.21 370.96 24.89 o 15 1 0 7746.66 7902.34 273.10 o 17 1 0 16643.39 16782.29 579.27 o 19 1 0 812.19 775.87 27.50 o 21 1 0 483.97 511.57 18.76 o 0 2 0 10431.59 10697.72 920.63 o 2 2 0 0.65 3.63 1.43 o 4 2 0 5546.43 5313.11 143.12 o 6 2 0 6261.53 6339.04 174.53 o 8 2 0 1008.69 1267.64 47.71 o 10 2 0 1048.54 845.51 31.10 o 12 2 0 10494.91 10491.59 471.92 o 14 2 0 506.43 529.20 17.91 o 16 2 0 1109.37 1127.32 39.39 o 18 2 0 429.40 457.69 16.72 o 20 2 0 54.98 60.84 4.26 o 22 2 0 276.30 266.88 13.40 o 1 3 0 12424.55 12569.19 597.24 o 3 3 0 20021.32 19677.32 565.62 o 5 3 0 11871.18 11881.52 318.67 o 7 3 0 2458.09 2780.85 76.31 o 9 3 0 13619.78 15243.24 422.37 o 11 3 0 6135.17 5902.86 204.40 o 13 3 0 4665.83 4801.89 132.88 o 15 3 0 5128.72 4983.90 142.50 o 17 3 0 1.32 1.05 4.20 o 19 3 0 248.95 225.23 9.10 o 21 3 0 75.49 110.90 12.09 o 0 4 0 18869.53 19626.23 1622.93 o 2 4 0 8875.32 9147.01 404.89 o 4 4 0 225.49 202.14 5.25 o 6 4 0 4.68 7.25 0.73 o 8 4 0 10040.73 12373.47 341.01 o 10 4 0 212.55 216.27 6.41 o 12 4 0 354.48 352.01 10.16 o 14 4 0 1515.84 1503.83 42.13 o 16 4 0 416.74 379.48 11.52 o 18 4 0 0.77 0.38 2.02 o 20 4 0 3.61 1.58 3.15 o 1 5 0 4842.96 5006.60 182.86 o 3 5 0 6014.06 6400.94 179.42 o 5 5 0 2958.63 2892.58 72.20 o 7 5 0 3991.91 4126.21 98.23 o 9 5 0 10.39 41.71 1.86 o 11 5 0 3789.09 3899.13 147.44 o 13 5 0 1334.47 1344.51 40.68 o 15 5 0 411.82 394.98 11.82 o 17 5 0 1644.69 1451.64 42.04 o 19 5 0 436.75 384.62 14.30 o 21 5 0 692.78 620.06 32.05 o 0 6 0 41.25 47.82 3.68 o 2 6 0 1166.65 1082.57 33.93 o 4 6 0 10945.19 11880.05 297.32 o 6 6 0 3970.15 4068.91 101.54 o 8 6 0 50.15 73.72 2.23 o 10 6 0 9779.70 9421.02 260.57 o 12 6 0 11719.51 11465.13 328.54 o 14 6 0 3727.11 3537.78 101.57 o 16 6 0 687.22 621.05 18.29 o 18 6 0 724.75 593.96 17.69 o 20 6 0 81.30 81.45 7.36 o 1 7 0 300.77 402.06 10.31 o 3 7 0 669.91 703.34 17.79 o 5 7 0 11265.29 11547.14 287.95 o 7 7 0 1269.17 1280.10 43.91 o 9 7 0 1830.31 1759.19 50.63 o 11 7 0 7768.82 7406.90 212.12 o 13 7 0 2862.03 2631.06 75.59 o 15 7 0 46.01 26.78 1.91 o 17 7 0 1457.59 1317.94 47.35 o 19 7 0 8.67 14.50 2.60 o 0 8 0 24577.13 28275.41 998.32 o 2 8 0 2881.55 3032.80 75.88 o 4 8 0 43.01 43.88 1.69 o 6 8 0 4673.17 4540.10 113.55 o 8 8 0 1063.12 1048.35 37.51 o 10 8 0 1191.17 1170.62 33.86 o 12 8 0 340.28 342.26 10.31 o 14 8 0 204.93 223.92 7.18 o 16 8 0 735.94 835.81 30.44 o 18 8 0 2989.55 2776.27 98.76 o 1 9 0 13852.45 14130.94 355.21 o 3 9 0 1980.77 2170.04 54.36 o 5 9 0 146.13 156.94 4.40 o 7 9 0 921.87 849.84 24.76 o 9 9 0 161.25 205.29 6.57 o 11 9 0 394.80 416.17 12.43 o 13 9 0 1640.77 1603.98 46.29 o 15 9 0 3704.31 3474.38 123.28 o 17 9 0 3608.58 3316.52 117.87 o 0 10 0 3681.86 3966.41 140.36 o 2 10 0 1409.38 1621.97 40.70 o 4 10 0 1032.36 1136.99 28.62 o 6 10 0 3593.70 3659.46 105.00 o 8 10 0 295.86 260.41 8.09 o 10 10 0 2112.21 2061.43 59.42 o 12 10 0 124.90 133.88 5.95 o 14 10 0 778.28 752.23 27.29 o 16 10 0 382.85 399.09 15.42 o 18 10 0 1104.56 1015.80 36.76 o 1 11 0 695.37 758.82 19.30 o 3 11 0 1231.44 1348.00 34.01 o 5 11 0 94.87 100.37 3.73 o 7 11 0 1240.93 1208.82 35.07 o 9 11 0 236.61 226.74 8.92 o 11 11 0 292.79 286.38 11.15 o 13 11 0 1467.42 1394.07 49.95 o 15 11 0 675.50 653.80 24.14 o 17 11 0 208.45 249.72 10.40 o 0 12 0 6674.93 7262.73 374.40 o 2 12 0 2468.97 2863.79 71.75 o 4 12 0 318.21 367.57 11.12 o 6 12 0 56.12 77.17 3.31 o 8 12 0 42.12 53.42 2.73 o 10 12 0 1406.03 1332.04 47.72 o 12 12 0 223.91 233.51 9.29 o 14 12 0 2405.62 2325.89 82.80 o 1 13 0 3150.12 3608.47 159.66 o 3 13 0 690.06 683.90 24.34 o 5 13 0 853.06 844.66 24.76 o 7 13 0 585.73 593.77 21.73 o 9 13 0 186.04 211.25 8.55 o 11 13 0 2.71 3.15 2.02 o 13 13 0 3.07 4.73 2.23 o 0 14 0 708.31 716.59 48.87 o 2 14 0 489.71 478.09 28.84 o 4 14 0 668.55 767.76 30.58 o 6 14 0 1583.12 1723.33 61.45 o 8 14 0 82.91 90.82 5.01 o 10 14 0 1821.63 1852.05 66.29 o 12 14 0 2671.91 2585.14 91.89 o 1 15 0 255.94 286.87 18.69 o 3 15 0 1178.22 1314.42 67.68 o 5 15 0 2101.58 2267.94 80.76 o 7 15 0 454.39 545.96 20.25 o 9 15 0 432.40 397.07 15.23 o 0 16 0 63.32 67.26 6.31 o 2 16 0 21.00 28.28 6.31 o 4 16 0 1522.83 1845.36 95.90 o 6 16 0 1540.38 1796.24 64.43 o -23 1 1 285.35 255.84 10.40 o -21 1 1 104.45 96.69 5.20 o -19 1 1 161.84 166.84 7.06 o -17 1 1 5116.98 5093.72 176.12 o -15 1 1 35.46 26.13 3.15 o -13 1 1 2107.67 2089.60 72.46 o -11 1 1 4810.03 4716.46 163.12 o -9 1 1 3318.18 3319.42 114.81 o -7 1 1 1758.51 1717.52 59.45 o -5 1 1 6174.83 6161.07 215.46 o -3 1 1 4246.17 4169.11 208.09 o -1 1 1 2351.70 2439.80 181.70 o 1 1 1 3156.63 2928.85 138.72 o 3 1 1 12406.22 13063.31 409.55 o 5 1 1 18145.03 18190.93 521.62 o 7 1 1 10978.52 11115.72 295.77 o 9 1 1 638.64 653.49 17.05 o 11 1 1 250.11 222.31 6.21 o 13 1 1 678.45 707.58 22.83 o 15 1 1 962.95 1048.40 32.64 o 17 1 1 1242.38 1341.13 44.18 o 19 1 1 335.98 377.75 14.12 o 21 1 1 1086.34 1127.67 56.75 o -22 2 1 67.92 56.87 3.94 o -20 2 1 6488.34 6294.55 217.74 o -18 2 1 1042.38 968.45 34.18 o -16 2 1 1097.41 1078.82 37.90 o -14 2 1 705.08 666.83 23.41 o -12 2 1 2263.25 1946.39 67.63 o -10 2 1 17256.86 17722.76 612.71 o -8 2 1 46.49 38.15 2.02 o -6 2 1 2067.40 1910.61 75.80 o -4 2 1 1053.38 1101.53 31.64 o -2 2 1 23716.29 21841.15 776.60 o 0 2 1 296.90 310.56 16.29 o 2 2 1 51.17 32.39 1.86 o 4 2 1 34303.44 35159.91 971.94 o 6 2 1 7008.49 7015.65 225.34 o 8 2 1 10910.15 12359.00 317.66 o 10 2 1 108.74 109.03 3.28 o 12 2 1 767.27 769.72 20.60 o 14 2 1 1394.35 1553.87 41.21 o 16 2 1 3966.94 4128.77 122.26 o 18 2 1 584.05 643.04 21.70 o 20 2 1 1652.80 1705.69 84.60 o -21 3 1 615.24 550.46 20.06 o -19 3 1 390.20 348.39 13.00 o -17 3 1 2472.40 2399.28 83.23 o -15 3 1 387.46 378.35 13.75 o -13 3 1 3453.40 3477.92 120.39 o -11 3 1 3152.32 2764.42 137.01 o -9 3 1 560.42 564.70 21.47 o -7 3 1 1902.23 1713.27 49.01 o -5 3 1 15329.29 14431.27 361.25 o -3 3 1 3242.77 3199.26 139.15 o -1 3 1 19982.94 19181.58 665.75 o 1 3 1 800.28 892.79 24.45 o 3 3 1 135.71 125.67 3.74 o 5 3 1 10341.70 10955.73 298.06 o 7 3 1 2754.63 3044.95 91.63 o 9 3 1 3268.65 3633.24 93.48 o 11 3 1 1719.38 1821.44 48.00 o 13 3 1 130.65 136.88 4.17 o 15 3 1 1004.18 1024.06 28.78 o 17 3 1 417.03 448.62 13.12 o 19 3 1 111.36 118.09 9.72 o -22 4 1 2472.96 2381.98 83.04 o -20 4 1 411.67 400.91 14.86 o -18 4 1 97.25 87.16 4.63 o -16 4 1 551.73 505.28 18.21 o -14 4 1 518.59 496.58 17.84 o -12 4 1 1105.44 1087.95 31.33 o -10 4 1 244.57 301.60 8.90 o -8 4 1 16713.70 16041.10 461.18 o -6 4 1 20297.19 19569.50 488.39 o -4 4 1 5745.24 5780.04 183.57 o -2 4 1 2.32 14.95 0.84 o 0 4 1 16162.96 17274.52 552.60 o 2 4 1 8623.92 8737.10 224.96 o 4 4 1 515.35 608.89 16.90 o 6 4 1 1273.02 1466.35 40.61 o 8 4 1 4186.14 4449.15 130.68 o 10 4 1 9527.47 9769.79 253.17 o 12 4 1 2427.16 2517.74 65.86 o 14 4 1 158.90 168.21 5.34 o 16 4 1 4072.70 4400.13 147.07 o 18 4 1 3952.20 3938.06 139.61 o 20 4 1 532.19 582.23 29.95 o -21 5 1 1426.38 1300.57 45.70 o -19 5 1 403.14 318.14 12.07 o -17 5 1 668.47 604.56 21.55 o -15 5 1 53.14 59.93 2.98 o -13 5 1 204.61 174.29 5.56 o -11 5 1 948.19 988.54 28.60 o -9 5 1 3051.53 2814.02 70.36 o -7 5 1 18973.10 18374.34 458.97 o -5 5 1 10642.17 10790.13 366.95 o -3 5 1 3221.02 3731.49 141.71 o -1 5 1 1009.14 806.73 20.22 o 1 5 1 10468.93 10172.90 295.40 o 3 5 1 508.15 467.91 11.61 o 5 5 1 242.40 258.41 7.38 o 7 5 1 238.84 350.01 9.89 o 9 5 1 3183.24 3028.84 77.43 o 11 5 1 6626.87 6996.28 188.64 o 13 5 1 146.72 157.32 5.05 o 15 5 1 4389.81 4270.33 141.71 o 17 5 1 3086.09 3288.37 116.96 o 19 5 1 2271.33 2391.11 85.40 o -20 6 1 158.40 147.69 6.49 o -18 6 1 151.48 118.03 9.98 o -16 6 1 334.96 306.35 9.50 o -14 6 1 0.86 0.53 1.73 o -12 6 1 2924.69 2882.29 72.20 o -10 6 1 782.48 709.82 17.98 o -8 6 1 387.98 365.85 11.24 o -6 6 1 2730.52 2673.74 66.56 o -4 6 1 1077.17 1124.54 29.73 o -2 6 1 24384.66 26971.46 732.14 o 0 6 1 1139.46 1150.65 45.13 o 2 6 1 71.30 81.17 2.35 o 4 6 1 915.77 809.44 20.42 o 6 6 1 550.68 560.91 16.38 o 8 6 1 789.90 895.42 29.50 o 10 6 1 240.55 212.85 6.21 o 12 6 1 388.05 422.34 11.98 o 14 6 1 1545.72 1365.03 48.83 o 16 6 1 306.21 327.18 12.63 o 18 6 1 57.53 57.40 4.04 o -21 7 1 627.42 611.99 22.11 o -19 7 1 2895.57 2641.31 91.78 o -17 7 1 1507.05 1414.42 40.93 o -15 7 1 103.95 82.24 3.43 o -13 7 1 534.85 535.42 19.13 o -11 7 1 1989.18 1819.03 45.62 o -9 7 1 986.86 920.31 26.88 o -7 7 1 2790.94 2555.91 63.80 o -5 7 1 4647.70 5113.81 162.99 o -3 7 1 122.54 158.52 4.27 o -1 7 1 2690.00 3117.54 77.58 o 1 7 1 69.80 135.69 4.43 o 3 7 1 2296.79 2486.99 62.03 o 5 7 1 6978.71 6632.86 165.53 o 7 7 1 3288.69 3270.04 93.69 o 9 7 1 1361.25 1268.14 36.86 o 11 7 1 12.25 23.74 2.02 o 13 7 1 7.29 3.85 3.15 o 15 7 1 88.19 59.23 4.73 o 17 7 1 553.69 587.67 21.91 o 19 7 1 521.08 602.93 33.63 o -20 8 1 356.08 355.71 13.56 o -18 8 1 64.18 42.14 2.39 o -16 8 1 153.65 150.84 5.35 o -14 8 1 1024.73 963.20 28.00 o -12 8 1 387.94 383.98 11.52 o -10 8 1 113.69 106.20 3.21 o -8 8 1 2158.17 2113.95 52.84 o -6 8 1 6711.03 6883.92 172.71 o -4 8 1 995.40 1049.40 26.33 o -2 8 1 2860.43 3293.10 82.18 o 0 8 1 1737.86 1809.46 45.22 o 2 8 1 723.96 685.26 17.26 o 4 8 1 1920.61 1767.05 44.24 o 6 8 1 2824.03 2698.13 95.61 o 8 8 1 7743.99 7578.65 216.87 o 10 8 1 151.90 161.62 6.69 o 12 8 1 1132.18 1079.71 38.62 o 14 8 1 1021.35 905.48 32.87 o 16 8 1 1804.16 1686.02 60.34 o 18 8 1 610.84 606.54 23.65 o -19 9 1 2.98 14.17 2.63 o -17 9 1 1571.39 1494.39 43.36 o -15 9 1 112.44 116.39 4.44 o -13 9 1 1639.27 1547.77 44.67 o -11 9 1 1251.03 1244.56 35.98 o -9 9 1 1394.28 1350.06 38.71 o -7 9 1 57.13 60.88 2.22 o -5 9 1 638.96 640.26 16.28 o -3 9 1 0.06 0.17 0.64 o -1 9 1 1332.98 1437.04 36.04 o 1 9 1 775.57 873.27 22.06 o 3 9 1 54.14 44.63 1.74 o 5 9 1 5431.58 5516.05 157.86 o 7 9 1 8326.55 8340.92 294.62 o 9 9 1 1440.35 1423.93 50.87 o 11 9 1 1449.99 1401.81 50.12 o 13 9 1 51.11 40.29 3.15 o 15 9 1 21.95 35.10 2.97 o 17 9 1 125.26 146.93 7.06 o -18 10 1 1518.78 1503.96 54.02 o -16 10 1 731.92 705.94 20.92 o -14 10 1 35.63 30.81 2.12 o -12 10 1 3615.48 3452.78 99.14 o -10 10 1 27290.88 27543.79 973.14 o -8 10 1 207.98 224.19 6.04 o -6 10 1 406.16 377.47 9.85 o -4 10 1 335.78 310.52 8.14 o -2 10 1 3103.46 3283.68 82.18 o 0 10 1 1767.51 1837.68 46.08 o 2 10 1 1068.19 1067.03 26.91 o 4 10 1 9771.06 9989.20 285.90 o 6 10 1 548.56 624.98 22.66 o 8 10 1 601.18 586.45 21.36 o 10 10 1 5.33 7.23 2.36 o 12 10 1 906.74 865.71 31.38 o 14 10 1 169.89 151.52 6.87 o 16 10 1 506.64 468.15 17.65 o -17 11 1 2336.49 2189.01 77.96 o -15 11 1 125.68 124.52 4.75 o -13 11 1 2565.79 2451.69 70.44 o -11 11 1 234.24 246.23 7.78 o -9 11 1 313.01 290.85 9.00 o -7 11 1 486.55 545.19 14.05 o -5 11 1 386.59 420.10 10.90 o -3 11 1 1087.23 1105.53 27.84 o -1 11 1 2712.04 2833.16 70.96 o 1 11 1 14.67 14.98 1.16 o 3 11 1 885.42 889.17 25.97 o 5 11 1 16959.36 17611.17 621.92 o 7 11 1 16077.08 16095.71 568.62 o 9 11 1 0.17 0.53 1.64 o 11 11 1 318.46 301.67 11.89 o 13 11 1 85.44 79.83 4.79 o 15 11 1 23.71 11.53 2.39 o -16 12 1 540.17 537.53 20.05 o -14 12 1 1028.96 977.69 35.28 o -12 12 1 1743.90 1683.65 48.61 o -10 12 1 3285.14 3245.06 93.28 o -8 12 1 1188.26 1164.70 33.86 o -6 12 1 384.42 416.87 10.90 o -4 12 1 825.96 818.76 20.88 o -2 12 1 490.39 581.73 17.18 o 0 12 1 708.71 816.32 21.46 o 2 12 1 1249.52 1256.01 36.39 o 4 12 1 1971.46 2126.30 75.76 o 6 12 1 29.40 32.51 2.39 o 8 12 1 56.83 64.26 4.04 o 10 12 1 1870.30 1929.80 68.69 o 12 12 1 229.91 186.97 7.98 o 14 12 1 67.36 79.63 6.57 o -15 13 1 0.66 0.00 3.15 o -13 13 1 11.00 9.58 2.23 o -11 13 1 46.75 52.42 3.68 o -9 13 1 771.09 820.00 24.15 o -7 13 1 5628.53 5842.37 167.46 o -5 13 1 3052.79 3243.56 87.15 o -3 13 1 238.84 204.36 6.37 o -1 13 1 2834.33 2875.10 72.14 o 1 13 1 1177.56 1286.55 61.74 o 3 13 1 2.78 3.26 1.84 o 5 13 1 392.39 403.49 15.23 o 7 13 1 92.31 98.84 6.57 o 9 13 1 693.72 715.16 26.00 o 11 13 1 769.59 737.45 27.12 o 13 13 1 467.64 533.33 19.88 o -12 14 1 283.87 317.05 12.44 o -10 14 1 1331.39 1372.66 39.93 o -8 14 1 1795.79 1920.40 66.06 o -6 14 1 1118.82 1229.16 41.72 o -4 14 1 883.90 973.13 32.99 o -2 14 1 1393.27 1296.33 61.89 o 0 14 1 40.53 53.73 3.34 o 2 14 1 746.84 791.60 44.14 o 4 14 1 401.42 451.35 16.90 o 6 14 1 59.56 67.59 6.04 o 8 14 1 104.99 100.46 5.16 o 10 14 1 1082.73 1110.12 40.11 o -9 15 1 0.97 3.15 2.63 o -7 15 1 148.59 148.29 7.03 o -5 15 1 33.23 40.83 2.43 o -3 15 1 430.40 415.20 20.02 o -1 15 1 292.85 262.87 15.50 o 1 15 1 25.32 18.08 2.89 o 3 15 1 100.45 112.96 5.54 o 5 15 1 47.67 56.77 3.72 o 7 15 1 514.42 585.18 21.73 o -6 16 1 1276.77 1548.80 94.45 o -4 16 1 513.42 541.21 67.26 o -2 16 1 80.67 47.82 4.73 o 0 16 1 692.94 844.57 84.08 o 2 16 1 624.74 622.08 47.03 o 4 16 1 407.92 503.52 21.28 o -22 0 2 1436.63 1312.11 65.16 o -20 0 2 10639.77 10410.69 508.66 o -18 0 2 550.49 553.85 28.38 o -16 0 2 43.67 43.61 4.20 o -14 0 2 3187.02 3091.89 151.34 o -12 0 2 8719.02 8600.44 420.90 o -10 0 2 9.07 6.83 2.10 o -8 0 2 9285.59 9057.60 456.11 o -6 0 2 50950.05 48278.99 2378.30 o -2 0 2 30.45 25.22 2.10 o 0 0 2 1541.23 1504.84 202.57 o 2 0 2 510.89 479.70 24.41 o 4 0 2 812.09 733.29 33.01 o 6 0 2 1325.91 1490.31 74.45 o 8 0 2 5000.27 5116.35 199.49 o 10 0 2 5502.58 5982.12 194.57 o 12 0 2 32268.95 36405.28 1555.07 o 14 0 2 392.36 462.02 20.61 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