#------------------------------------------------------------------------------ #$Date: 2016-04-06 17:06:23 +0300 (Wed, 06 Apr 2016) $ #$Revision: 181905 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/24/05/2240510.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_2240510 _cell_angle_alpha 90.000 _cell_angle_beta 106.497 _cell_angle_gamma 90.000 _cell_length_a 7.2023 _cell_length_b 8.6802 _cell_length_c 7.2922 _exptl_crystal_F_000 252.00 _reflns_d_resolution_high 0.8107 _cod_data_source_file wm5119Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' FSRCCN in P2(1)/m' _shelx_refln_list_code 4 _shelx_f_calc_maximum 117.56 _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+1/2, -z' '-x, -y, -z' 'x, -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 0 667.55 652.19 1.58 o 3 0 0 2014.12 1996.90 4.23 o 4 0 0 3679.71 3761.54 10.80 o 5 0 0 1677.96 1708.74 3.92 o 6 0 0 2120.32 2201.41 17.90 o 7 0 0 1748.33 1797.22 10.51 o 8 0 0 853.16 844.77 9.24 o 2 1 0 33.50 35.91 0.19 o 4 1 0 117.06 121.78 0.82 o 5 1 0 15.43 15.95 0.26 o 6 1 0 88.77 92.80 1.37 o 7 1 0 200.62 204.82 2.32 o 8 1 0 7.48 7.30 1.23 o 1 2 0 3575.92 3574.47 7.55 o 2 2 0 5278.10 5188.76 19.18 o 3 2 0 2985.79 2901.24 6.62 o 4 2 0 2193.93 2147.73 6.76 o 5 2 0 1242.61 1212.48 7.50 o 6 2 0 2217.35 2235.44 6.33 o 7 2 0 1799.49 1824.00 10.13 o 8 2 0 772.54 770.13 7.51 o 1 3 0 3.65 6.25 0.20 o 2 3 0 281.85 303.62 1.04 o 3 3 0 7.03 6.58 0.21 o 4 3 0 96.66 96.01 0.77 o 5 3 0 78.55 79.40 0.82 o 6 3 0 7.21 7.07 0.52 o 7 3 0 0.46 0.68 0.93 o 8 3 0 54.92 51.16 1.99 o 0 4 0 2836.93 2697.38 9.33 o 1 4 0 2109.02 1995.75 4.33 o 2 4 0 6630.99 6569.13 16.11 o 3 4 0 2783.25 2865.94 9.09 o 4 4 0 1528.09 1480.47 3.66 o 5 4 0 1151.05 1129.85 4.04 o 6 4 0 1651.93 1679.10 4.87 o 7 4 0 1288.53 1281.93 6.97 o 1 5 0 5.94 7.94 0.30 o 2 5 0 520.64 525.28 2.05 o 3 5 0 78.84 74.86 0.66 o 4 5 0 5.82 6.45 0.32 o 5 5 0 0.90 1.38 0.50 o 6 5 0 28.99 26.17 0.81 o 7 5 0 1.61 0.75 1.35 o 0 6 0 2909.99 2791.91 7.08 o 1 6 0 1607.72 1578.05 3.40 o 2 6 0 2712.93 2784.44 4.65 o 3 6 0 1528.61 1554.45 3.13 o 4 6 0 1920.69 1904.14 5.45 o 5 6 0 1529.17 1552.61 5.67 o 6 6 0 730.77 719.38 3.59 o 7 6 0 521.65 489.40 5.55 o 1 7 0 4.35 3.93 0.43 o 2 7 0 367.56 363.76 1.62 o 3 7 0 83.67 85.83 0.95 o 4 7 0 54.35 52.15 1.12 o 5 7 0 21.29 18.89 0.98 o 6 7 0 91.30 83.39 1.57 o 0 8 0 2849.54 2970.84 8.11 o 1 8 0 1167.35 1207.00 3.61 o 2 8 0 1019.31 1022.31 3.40 o 3 8 0 888.94 898.76 2.98 o 4 8 0 1536.28 1538.44 5.65 o 5 8 0 1118.16 1122.84 7.49 o 1 9 0 0.26 0.00 0.63 o 2 9 0 75.94 66.99 1.04 o 3 9 0 7.60 5.85 0.67 o 4 9 0 0.63 0.00 0.93 o 0 10 0 1312.96 1393.31 7.79 o 1 10 0 716.70 746.28 3.20 o 2 10 0 1039.32 1013.93 3.82 o 3 10 0 802.65 791.63 4.57 o -8 0 1 2.97 3.26 1.98 o -7 0 1 64.71 64.07 2.20 o -6 0 1 11.95 12.12 0.90 o -5 0 1 22.42 23.87 0.36 o -4 0 1 10.69 9.72 0.16 o -3 0 1 1.81 2.45 0.12 o -2 0 1 44.46 56.73 0.25 o -1 0 1 169.18 186.13 1.15 o 1 0 1 501.62 512.95 2.50 o 3 0 1 449.64 463.09 1.69 o 4 0 1 13.87 13.33 0.42 o 5 0 1 11.16 12.55 0.47 o 6 0 1 236.34 239.36 4.47 o 7 0 1 447.80 442.72 5.66 o 8 0 1 120.88 110.91 3.43 o -8 1 1 702.97 715.09 5.93 o -7 1 1 1711.17 1771.75 6.17 o -6 1 1 1672.14 1737.18 7.97 o -5 1 1 3112.04 3191.85 8.09 o -4 1 1 5167.46 5360.53 13.11 o -3 1 1 5502.42 5584.00 15.56 o -1 1 1 5574.10 5566.98 31.07 o 2 1 1 4121.81 3951.29 10.40 o 3 1 1 4818.89 4714.07 8.71 o 4 1 1 1787.18 1762.50 3.86 o 5 1 1 1204.86 1169.41 2.87 o 6 1 1 1390.56 1416.88 7.49 o 7 1 1 1318.79 1337.32 6.81 o 8 1 1 569.57 542.94 4.88 o -8 2 1 42.81 41.70 1.98 o -7 2 1 13.02 13.31 0.96 o -6 2 1 0.05 0.56 0.46 o -5 2 1 28.45 30.47 0.44 o -4 2 1 1.96 2.42 0.22 o -3 2 1 1.63 2.56 0.22 o -2 2 1 18.34 24.54 0.45 o -1 2 1 157.22 170.12 0.48 o 0 2 1 28.52 32.26 0.30 o 1 2 1 392.60 405.71 1.17 o 3 2 1 63.21 60.16 0.42 o 4 2 1 138.23 141.04 0.71 o 5 2 1 130.75 130.05 0.84 o 6 2 1 138.48 136.83 1.29 o 7 2 1 44.59 46.26 1.50 o 8 2 1 97.76 91.20 2.67 o -8 3 1 582.14 573.70 6.51 o -7 3 1 1718.59 1752.13 10.12 o -6 3 1 2222.95 2251.78 8.17 o -5 3 1 2043.16 2074.56 6.43 o -4 3 1 1157.29 1058.14 7.55 o -3 3 1 4598.13 4529.64 20.45 o -2 3 1 3697.51 3539.48 9.87 o -1 3 1 6672.42 6545.95 18.13 o 0 3 1 1788.73 1752.22 4.95 o 1 3 1 3713.36 3607.66 11.54 o 2 3 1 4972.35 4922.98 13.34 o 3 3 1 4570.86 4572.52 13.59 o 4 3 1 1374.22 1348.47 3.44 o 5 3 1 937.16 901.63 3.15 o 6 3 1 1303.38 1290.72 4.47 o 7 3 1 1365.49 1345.92 8.54 o -8 4 1 65.42 61.62 2.21 o -7 4 1 15.21 13.85 1.17 o -6 4 1 29.49 29.94 0.74 o -5 4 1 1.99 2.86 0.43 o -4 4 1 87.31 98.88 0.61 o -3 4 1 0.00 0.51 0.21 o -2 4 1 8.01 10.01 0.26 o -1 4 1 139.01 139.70 0.81 o 0 4 1 372.10 410.17 1.24 o 1 4 1 17.76 18.64 0.37 o 2 4 1 93.57 94.04 0.72 o 3 4 1 116.36 114.23 0.69 o 4 4 1 136.52 136.42 0.84 o 5 4 1 345.18 353.51 2.03 o 6 4 1 63.28 62.51 1.06 o 7 4 1 63.01 63.54 1.81 o -7 5 1 1027.09 1021.45 7.38 o -6 5 1 1358.98 1376.88 5.70 o -5 5 1 1644.49 1634.69 9.07 o -4 5 1 861.23 825.03 2.37 o -3 5 1 3060.37 3080.19 7.55 o -2 5 1 3077.93 3098.24 6.55 o -1 5 1 4154.92 4110.19 6.44 o 1 5 1 2579.46 2434.76 6.50 o 2 5 1 2543.77 2610.22 4.45 o 3 5 1 2167.01 2208.26 4.52 o 4 5 1 1626.19 1594.53 4.36 o 5 5 1 1437.35 1410.26 5.05 o 6 5 1 916.33 898.33 3.66 o 7 5 1 897.06 872.59 9.64 o -7 6 1 94.13 90.66 2.69 o -6 6 1 185.80 183.12 1.91 o -5 6 1 4.84 4.30 0.67 o -4 6 1 194.54 199.68 1.35 o -3 6 1 0.79 1.22 0.35 o -2 6 1 5.41 4.68 0.37 o -1 6 1 83.96 81.47 0.67 o 0 6 1 274.17 273.05 1.19 o 1 6 1 2.86 2.06 0.32 o 2 6 1 284.93 277.47 1.19 o 3 6 1 338.61 337.25 1.57 o 4 6 1 23.16 23.92 0.58 o 5 6 1 74.47 75.50 1.28 o 6 6 1 62.30 59.61 1.31 o -6 7 1 527.84 510.12 3.84 o -5 7 1 1424.85 1445.34 6.41 o -4 7 1 1458.66 1471.18 4.66 o -3 7 1 1913.14 1924.44 4.66 o -2 7 1 818.18 821.28 2.37 o -1 7 1 2088.48 2122.49 3.78 o 0 7 1 2077.88 2089.65 5.29 o 1 7 1 2218.57 2215.82 5.72 o 2 7 1 962.91 985.19 3.55 o 3 7 1 871.70 866.03 3.02 o 4 7 1 1613.59 1627.92 6.76 o 5 7 1 1566.05 1593.70 5.70 o 6 7 1 602.59 570.63 4.51 o -5 8 1 0.35 0.00 0.92 o -4 8 1 98.97 94.64 1.52 o -3 8 1 0.35 0.00 0.54 o -2 8 1 2.91 1.11 0.51 o -1 8 1 41.84 43.08 0.77 o 0 8 1 103.00 98.09 1.03 o 1 8 1 0.02 0.00 0.50 o 2 8 1 168.77 162.45 1.38 o 3 8 1 225.18 218.68 1.58 o 4 8 1 6.12 6.76 0.90 o 5 8 1 9.26 7.89 0.93 o -4 9 1 939.15 962.04 5.66 o -3 9 1 1246.74 1231.74 5.19 o -2 9 1 517.94 502.88 2.48 o -1 9 1 1262.88 1271.72 3.67 o 0 9 1 1264.07 1329.96 3.85 o 1 9 1 1255.63 1286.76 3.89 o 2 9 1 928.88 953.25 3.35 o 3 9 1 939.23 943.40 3.42 o 4 9 1 773.52 767.24 5.83 o -3 10 1 0.04 0.00 0.99 o -2 10 1 0.23 0.00 0.73 o -1 10 1 11.89 9.82 0.77 o 0 10 1 0.13 0.00 0.71 o 1 10 1 46.81 42.94 0.98 o 2 10 1 1.31 0.00 0.71 o -8 0 2 1222.94 1286.52 16.86 o -7 0 2 1055.28 1118.98 10.38 o -6 0 2 671.23 706.43 4.41 o -4 0 2 13820.07 13736.71 149.89 o -3 0 2 6068.25 6089.63 23.63 o -2 0 2 443.70 408.74 0.96 o -1 0 2 1932.14 1889.37 8.19 o 0 0 2 6327.64 6408.09 26.66 o 1 0 2 3377.26 3329.64 10.63 o 2 0 2 4558.88 4501.86 11.91 o 3 0 2 3847.35 3884.90 14.09 o 4 0 2 2312.86 2276.71 4.34 o 5 0 2 1162.60 1135.86 3.76 o 6 0 2 1593.01 1601.83 9.85 o 7 0 2 282.10 273.40 5.33 o -8 1 2 12.66 12.90 1.60 o -7 1 2 1.41 0.68 0.84 o -6 1 2 1.16 1.04 0.46 o -5 1 2 5.30 4.65 0.28 o -4 1 2 109.81 116.02 0.68 o -3 1 2 9.33 12.46 0.16 o -2 1 2 205.64 219.42 0.61 o -1 1 2 49.43 55.44 0.40 o 0 1 2 568.04 596.62 1.68 o 1 1 2 15.62 17.03 0.34 o 2 1 2 368.63 378.65 1.05 o 3 1 2 589.46 586.16 2.00 o 4 1 2 105.62 107.20 0.73 o 5 1 2 6.25 6.39 0.35 o 6 1 2 122.34 124.71 1.70 o 7 1 2 344.40 341.13 4.19 o -8 2 2 778.31 806.47 11.60 o -7 2 2 1183.24 1239.90 6.87 o -6 2 2 1834.87 1880.25 7.34 o -5 2 2 1594.12 1643.37 4.08 o -4 2 2 5477.96 5717.91 18.39 o -3 2 2 3335.30 3254.15 8.09 o -2 2 2 3897.96 3744.43 8.75 o -1 2 2 4222.62 4127.20 9.20 o 0 2 2 3200.20 3144.60 8.48 o 1 2 2 1911.38 1806.96 4.85 o 2 2 2 4570.46 4519.63 11.01 o 3 2 2 4117.48 4201.31 7.97 o 4 2 2 2044.53 2034.63 3.99 o 5 2 2 933.74 903.67 2.42 o 6 2 2 1502.86 1475.15 6.85 o 7 2 2 378.22 365.40 4.33 o -8 3 2 17.66 16.46 1.44 o -7 3 2 1.50 0.64 0.89 o -6 3 2 6.87 6.50 0.53 o -5 3 2 4.30 3.65 0.37 o -4 3 2 61.64 59.02 0.56 o -3 3 2 23.07 24.86 0.26 o -2 3 2 566.74 594.26 1.33 o -1 3 2 11.20 11.20 0.32 o 0 3 2 304.78 310.70 1.36 o 1 3 2 176.08 181.22 0.89 o 2 3 2 79.89 80.05 0.64 o 3 3 2 0.47 1.58 0.21 o 4 3 2 154.94 156.85 0.96 o 5 3 2 620.36 619.43 3.58 o 6 3 2 190.66 193.21 1.81 o 7 3 2 0.73 0.07 1.16 o -8 4 2 568.35 574.48 9.16 o -7 4 2 1116.25 1146.63 9.79 o -6 4 2 2772.57 2813.74 11.40 o -5 4 2 1410.75 1423.23 4.11 o -4 4 2 1548.94 1503.63 4.68 o -3 4 2 1655.68 1587.29 4.89 o -2 4 2 5226.51 5205.35 13.61 o -1 4 2 4042.70 4020.76 7.36 o 0 4 2 2173.56 2013.81 5.76 o 1 4 2 1779.28 1615.03 4.33 o 2 4 2 3004.12 3002.89 6.13 o 3 4 2 2661.39 2751.66 6.73 o 4 4 2 1679.33 1686.40 3.91 o 5 4 2 760.61 746.83 3.45 o 6 4 2 1237.83 1232.99 6.27 o 7 4 2 572.35 538.82 6.25 o -7 5 2 14.02 14.54 1.35 o -6 5 2 115.42 118.05 1.66 o -5 5 2 1.52 0.66 0.57 o -4 5 2 50.78 51.06 0.56 o -3 5 2 25.04 26.35 0.43 o -2 5 2 672.80 692.24 1.88 o -1 5 2 167.13 157.60 0.94 o 0 5 2 2.69 2.84 0.31 o 1 5 2 0.99 2.47 0.27 o 2 5 2 124.87 122.07 0.81 o 3 5 2 11.12 11.90 0.44 o 4 5 2 133.27 130.01 1.05 o 5 5 2 748.52 757.89 3.82 o 6 5 2 160.94 166.31 1.91 o -7 6 2 752.50 753.87 8.16 o -6 6 2 1394.66 1379.12 5.32 o -5 6 2 1066.11 1073.91 3.80 o -4 6 2 1774.16 1732.19 5.70 o -3 6 2 1404.89 1394.40 2.84 o -2 6 2 2204.85 2251.06 5.78 o -1 6 2 1928.77 1980.44 5.28 o 0 6 2 2379.79 2283.77 5.75 o 1 6 2 2443.62 2389.89 5.52 o 2 6 2 1311.63 1327.94 4.34 o 3 6 2 780.86 782.36 2.40 o 4 6 2 1419.44 1416.20 5.48 o 5 6 2 1022.74 1036.34 4.46 o 6 6 2 958.94 934.81 6.09 o -6 7 2 167.89 169.73 1.91 o -5 7 2 0.61 0.27 0.75 o -4 7 2 43.54 39.88 0.96 o -3 7 2 14.67 13.59 0.58 o -2 7 2 410.45 413.95 1.76 o -1 7 2 159.76 151.57 1.13 o 0 7 2 7.69 7.05 0.48 o 1 7 2 48.35 44.90 0.74 o 2 7 2 165.59 159.66 1.26 o 3 7 2 158.75 154.49 1.25 o 4 7 2 75.00 76.39 1.33 o 5 7 2 199.69 195.38 2.24 o -5 8 2 718.85 717.65 3.83 o -4 8 2 1940.25 1961.36 7.34 o -3 8 2 1203.04 1222.19 4.32 o -2 8 2 859.26 857.37 3.44 o -1 8 2 951.59 965.93 3.51 o 0 8 2 1751.38 1795.18 4.59 o 1 8 2 1726.30 1777.67 5.04 o 2 8 2 880.14 897.42 3.20 o 3 8 2 631.52 612.02 2.60 o 4 8 2 975.46 975.12 4.87 o -4 9 2 18.84 18.76 1.12 o -3 9 2 2.16 1.85 0.66 o -2 9 2 112.24 103.69 1.28 o -1 9 2 22.66 21.66 0.76 o 0 9 2 13.23 14.13 0.68 o 1 9 2 4.37 5.27 0.65 o 2 9 2 69.08 66.59 1.10 o 3 9 2 65.85 59.32 1.04 o -2 10 2 894.84 868.99 3.53 o -1 10 2 933.82 945.22 4.64 o 0 10 2 593.58 584.41 2.94 o 1 10 2 492.02 471.38 2.72 o -8 0 3 0.89 0.00 2.06 o -7 0 3 19.49 19.66 1.37 o -6 0 3 19.19 18.50 1.16 o -5 0 3 88.95 89.89 0.68 o -4 0 3 8.02 8.37 0.32 o -3 0 3 450.60 470.76 1.86 o -2 0 3 17.41 18.11 0.44 o -1 0 3 812.63 844.63 2.25 o 0 0 3 39.34 32.16 0.57 o 1 0 3 28.15 35.06 0.62 o 2 0 3 294.44 288.07 1.63 o 3 0 3 1404.55 1401.34 5.97 o 4 0 3 298.84 306.35 1.97 o 5 0 3 19.23 19.13 0.77 o 6 0 3 13.27 12.26 1.81 o 7 0 3 544.73 529.95 8.30 o -8 1 3 1692.77 1732.14 11.88 o -7 1 3 1891.25 2003.85 12.44 o -6 1 3 166.44 180.21 1.85 o -5 1 3 1269.22 1277.76 3.37 o -4 1 3 5381.66 5484.54 10.12 o -3 1 3 4730.98 4757.83 10.58 o -2 1 3 3843.26 3776.69 7.85 o -1 1 3 5110.37 4975.51 12.08 o 0 1 3 2967.52 2887.81 7.38 o 1 1 3 1844.18 1680.44 5.67 o 2 1 3 2262.23 2239.53 5.10 o 3 1 3 2809.36 2858.14 4.84 o 4 1 3 1098.80 1125.01 2.53 o 5 1 3 2274.21 2281.52 6.12 o 6 1 3 1107.15 1096.29 9.07 o 7 1 3 367.15 350.63 6.11 o -8 2 3 1.04 0.32 1.15 o -7 2 3 19.06 17.09 1.13 o -6 2 3 7.37 7.27 0.54 o -5 2 3 106.79 111.44 0.89 o -4 2 3 1.27 2.55 0.16 o -3 2 3 319.65 333.49 1.06 o -2 2 3 3.01 3.63 0.27 o -1 2 3 154.71 146.42 0.77 o 0 2 3 205.87 203.67 1.01 o 1 2 3 437.22 419.53 2.32 o 2 2 3 239.88 233.22 1.04 o 3 2 3 226.94 238.41 1.11 o 4 2 3 147.10 149.90 1.01 o 5 2 3 335.07 330.49 1.63 o 6 2 3 97.76 94.01 1.34 o 7 2 3 253.53 249.93 4.17 o -8 3 3 501.42 520.23 6.46 o -7 3 3 1425.74 1476.79 7.10 o -6 3 3 1628.01 1647.35 6.12 o -5 3 3 2250.57 2305.01 8.49 o -4 3 3 1644.42 1661.75 3.65 o -3 3 3 1910.89 1845.19 5.78 o -2 3 3 4399.84 4339.48 8.56 o -1 3 3 5172.43 5163.09 7.70 o 0 3 3 2192.69 2060.53 5.76 o 2 3 3 1983.82 1981.29 3.69 o 3 3 3 2898.17 2956.35 6.64 o 4 3 3 1037.79 1069.32 3.29 o 5 3 3 1502.65 1507.40 6.18 o 6 3 3 824.81 808.99 4.82 o -8 4 3 17.21 15.77 1.43 o -7 4 3 16.58 16.77 1.27 o -6 4 3 4.74 3.90 0.60 o -5 4 3 133.34 134.90 1.31 o -4 4 3 78.62 82.29 0.68 o -3 4 3 26.25 26.91 0.43 o -2 4 3 113.23 115.84 0.80 o -1 4 3 286.36 280.07 1.12 o 0 4 3 168.51 167.30 0.92 o 1 4 3 716.44 689.13 2.01 o 2 4 3 175.97 178.95 0.98 o 3 4 3 19.09 18.29 0.51 o 4 4 3 47.41 44.65 0.71 o 5 4 3 932.60 931.67 4.87 o 6 4 3 217.49 211.61 2.10 o -7 5 3 1093.02 1091.69 6.52 o -6 5 3 1631.51 1656.22 7.12 o -5 5 3 1946.37 1986.24 6.65 o -4 5 3 1216.74 1183.34 3.12 o -3 5 3 1490.70 1422.77 4.35 o -2 5 3 2422.22 2471.16 4.53 o -1 5 3 2217.82 2298.61 4.28 o 0 5 3 2154.99 2108.02 4.69 o 1 5 3 2097.74 2030.26 3.95 o 2 5 3 1419.17 1429.56 3.51 o 3 5 3 1671.38 1706.10 4.49 o 4 5 3 859.35 872.47 3.15 o 5 5 3 981.05 984.21 4.29 o 6 5 3 525.13 511.59 3.90 o -7 6 3 13.45 11.95 1.29 o -6 6 3 11.46 9.64 0.81 o -5 6 3 113.39 111.10 1.47 o -4 6 3 97.83 99.88 1.09 o -3 6 3 1.58 2.02 0.42 o -2 6 3 231.92 242.68 1.34 o -1 6 3 567.99 558.03 2.10 o 0 6 3 55.28 56.02 0.72 o 1 6 3 161.06 161.98 1.07 o 2 6 3 129.35 127.93 1.06 o 3 6 3 1.05 1.73 0.47 o 4 6 3 64.63 61.63 0.94 o 5 6 3 440.60 431.30 3.12 o -6 7 3 559.52 539.01 4.29 o -5 7 3 1027.17 1020.67 4.33 o -4 7 3 1652.99 1674.20 5.84 o -3 7 3 1666.43 1667.26 4.29 o -2 7 3 1036.80 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