#------------------------------------------------------------------------------ #$Date: 2016-04-06 17:08:40 +0300 (Wed, 06 Apr 2016) $ #$Revision: 181907 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/24/07/2240745.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_2240745 _cell_angle_alpha 90.000 _cell_angle_beta 117.022 _cell_angle_gamma 90.000 _cell_length_a 16.9610 _cell_length_b 16.4460 _cell_length_c 12.9870 _exptl_crystal_F_000 1444.00 _reflns_d_resolution_high 0.8406 _cod_data_source_file im2463Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 20141119JND16_0m in Cc New: C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 368.95 _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 25177.64 22276.59 1547.58 o 4 0 0 16043.81 14419.74 1001.63 o 6 0 0 4704.90 4718.69 331.01 o 8 0 0 12931.66 11486.50 799.58 o 10 0 0 1013.09 872.38 61.62 o 12 0 0 1140.43 1009.45 76.66 o 14 0 0 8.05 7.23 10.60 o 16 0 0 417.52 375.80 31.91 o 1 1 0 12912.69 14369.75 1036.62 o 3 1 0 5352.16 4619.63 190.02 o 5 1 0 2250.81 1981.89 83.17 o 7 1 0 9507.21 8919.38 365.47 o 9 1 0 2819.46 2307.38 97.79 o 11 1 0 1628.52 1438.83 63.92 o 13 1 0 372.54 335.41 19.32 o 15 1 0 464.83 432.09 23.82 o 17 1 0 71.99 58.78 11.53 o 2 2 0 593.07 695.55 44.05 o 4 2 0 2401.80 2098.10 87.55 o 6 2 0 4249.46 3960.27 164.39 o 8 2 0 256.26 305.75 17.83 o 10 2 0 174.21 183.12 16.48 o 12 2 0 4.83 7.86 7.69 o 14 2 0 957.51 872.70 37.59 o 16 2 0 141.76 112.77 13.11 o 1 3 0 17055.79 14829.20 817.50 o 3 3 0 39575.30 45595.07 3006.87 o 5 3 0 49.65 40.75 7.58 o 7 3 0 314.99 322.52 18.05 o 9 3 0 115.29 115.31 10.69 o 11 3 0 0.93 0.04 6.51 o 13 3 0 1619.22 1476.76 66.64 o 15 3 0 20.93 15.05 8.55 o 17 3 0 19.52 0.43 11.17 o 0 4 0 32703.79 29937.12 2074.91 o 2 4 0 3250.33 3082.36 158.28 o 4 4 0 16939.47 19921.67 1324.85 o 6 4 0 1602.62 1533.15 65.14 o 8 4 0 5658.47 5363.15 222.46 o 10 4 0 2603.29 2516.93 107.61 o 12 4 0 2084.26 1876.64 82.80 o 14 4 0 660.95 629.65 43.09 o 16 4 0 273.76 284.40 19.26 o 1 5 0 23443.50 22042.40 925.28 o 3 5 0 593.92 518.53 55.17 o 5 5 0 9617.08 10822.61 691.94 o 7 5 0 1375.92 1230.85 66.92 o 9 5 0 2917.00 3034.49 127.68 o 11 5 0 632.38 550.59 29.50 o 13 5 0 2126.70 1988.45 88.31 o 15 5 0 1155.61 1070.02 80.96 o 17 5 0 191.74 176.83 18.88 o 0 6 0 4141.77 3709.90 259.36 o 2 6 0 3518.74 3672.74 188.06 o 4 6 0 14487.37 18138.40 753.81 o 6 6 0 3746.43 4115.20 194.83 o 8 6 0 6342.46 7177.47 537.32 o 10 6 0 1441.24 1511.60 83.64 o 12 6 0 3131.13 2983.85 128.21 o 14 6 0 1640.62 1422.02 83.37 o 16 6 0 611.65 543.75 42.41 o 1 7 0 279.41 300.02 33.99 o 3 7 0 997.73 1118.04 91.61 o 5 7 0 4660.53 5724.06 240.42 o 7 7 0 68.64 79.49 9.95 o 9 7 0 2334.52 2457.86 105.28 o 11 7 0 61.34 52.85 10.04 o 13 7 0 616.95 524.74 87.41 o 15 7 0 263.36 196.35 27.94 o 0 8 0 3047.98 3459.41 526.61 o 2 8 0 1752.91 1657.22 132.56 o 4 8 0 2610.99 3525.46 151.11 o 6 8 0 365.67 394.37 23.16 o 8 8 0 389.36 466.68 25.56 o 10 8 0 727.21 905.00 56.92 o 12 8 0 108.19 58.62 16.15 o 14 8 0 0.32 5.63 14.08 o 16 8 0 7.50 -18.92 14.46 o 1 9 0 7647.32 7835.46 320.44 o 3 9 0 3129.13 2955.01 266.21 o 5 9 0 2241.64 2854.28 124.12 o 7 9 0 62.50 100.59 15.84 o 9 9 0 83.90 111.44 17.90 o 11 9 0 1148.19 1296.27 80.96 o 13 9 0 466.96 435.19 38.69 o 15 9 0 194.99 190.21 35.82 o 0 10 0 3476.65 3200.40 310.23 o 2 10 0 6334.61 5598.92 230.63 o 4 10 0 5789.94 6257.87 265.17 o 6 10 0 444.58 485.42 28.01 o 8 10 0 429.66 582.87 41.60 o 10 10 0 5167.48 6357.97 331.11 o 12 10 0 366.90 407.92 35.82 o 14 10 0 443.90 457.60 39.93 o 1 11 0 3116.26 2904.56 106.04 o 3 11 0 3575.95 4022.59 268.58 o 5 11 0 2000.84 2264.27 128.63 o 7 11 0 2509.07 3080.80 134.84 o 9 11 0 431.09 452.86 37.50 o 11 11 0 430.53 380.56 42.99 o 13 11 0 1.60 1.22 16.15 o 0 12 0 1801.26 1731.94 114.64 o 2 12 0 13.02 2.33 8.49 o 4 12 0 517.76 453.36 35.59 o 6 12 0 612.40 681.52 37.33 o 8 12 0 1570.92 1872.51 106.70 o 10 12 0 2.39 -10.89 14.80 o 12 12 0 15.99 7.84 16.48 o 14 12 0 22.12 -12.90 16.87 o 1 13 0 114.71 94.35 17.51 o 3 13 0 51.35 82.32 12.34 o 5 13 0 788.06 903.82 46.31 o 7 13 0 1161.11 1443.89 68.91 o 9 13 0 54.24 56.64 18.54 o 11 13 0 723.17 836.65 58.53 o 13 13 0 401.59 532.49 45.06 o 0 14 0 1107.66 955.78 87.41 o 2 14 0 318.11 259.72 26.84 o 4 14 0 192.97 197.98 18.29 o 6 14 0 333.64 374.07 26.67 o 8 14 0 288.77 346.82 26.12 o 10 14 0 36.33 15.30 19.59 o 12 14 0 72.35 54.36 21.98 o 1 15 0 171.70 130.38 21.77 o 3 15 0 135.98 132.93 21.63 o 5 15 0 981.18 1093.69 65.10 o 7 15 0 309.12 370.41 27.70 o 9 15 0 297.48 276.48 32.36 o 11 15 0 634.27 699.43 56.07 o 0 16 0 109.73 63.05 27.23 o 2 16 0 886.23 680.67 60.90 o 4 16 0 95.36 83.38 20.63 o 6 16 0 4.88 25.09 17.73 o 8 16 0 26.59 66.29 22.72 o 10 16 0 394.48 478.43 85.98 o 1 17 0 5.87 -14.28 15.68 o 3 17 0 410.88 331.78 41.56 o 5 17 0 14.56 -23.21 16.69 o 7 17 0 42.93 53.02 37.26 o 0 18 0 34.72 50.15 27.23 o 2 18 0 214.40 174.27 26.11 o 4 18 0 37.39 25.54 19.28 o 6 18 0 42.28 1.43 35.82 o 1 19 0 185.87 157.91 26.29 o 3 19 0 219.45 179.03 27.52 o -17 1 1 3.07 -8.42 8.23 o -15 1 1 19.66 5.14 7.71 o -13 1 1 9.15 -5.36 7.35 o -11 1 1 291.40 286.77 18.46 o -9 1 1 4342.05 4078.17 203.66 o -7 1 1 910.26 644.53 35.46 o -5 1 1 392.16 322.01 23.64 o -3 1 1 18437.27 15272.91 747.78 o -1 1 1 955.68 1016.41 82.52 o 1 1 1 35402.97 31854.47 1302.08 o 3 1 1 2336.98 2117.90 88.38 o 5 1 1 8671.96 8266.60 338.77 o 7 1 1 3039.97 2961.34 123.95 o 9 1 1 568.36 581.68 25.05 o 11 1 1 218.79 225.58 14.33 o 13 1 1 67.18 56.64 9.27 o 15 1 1 377.34 359.50 21.99 o 17 1 1 89.23 66.74 12.46 o -18 2 1 184.73 194.24 16.55 o -16 2 1 194.28 205.43 15.91 o -14 2 1 15.74 18.54 9.27 o -12 2 1 338.66 324.43 20.88 o -10 2 1 2184.90 1785.46 77.37 o -8 2 1 3285.40 2665.14 112.06 o -6 2 1 1250.97 989.24 42.91 o -4 2 1 14210.64 13114.89 535.08 o -2 2 1 10865.85 10723.12 445.87 o 0 2 1 40615.23 52812.38 2157.07 o 2 2 1 25611.91 25500.65 1287.12 o 4 2 1 2415.53 2530.08 111.58 o 6 2 1 13224.62 12958.39 530.98 o 8 2 1 3278.29 3034.68 127.51 o 10 2 1 942.16 870.82 41.56 o 12 2 1 2063.96 1948.69 74.61 o 14 2 1 163.44 173.75 14.65 o 16 2 1 336.18 320.10 21.05 o -17 3 1 1074.39 992.51 43.13 o -15 3 1 1637.57 1581.61 71.33 o -13 3 1 285.03 281.49 20.05 o -11 3 1 3849.72 3519.08 147.87 o -9 3 1 4009.56 3594.09 150.06 o -7 3 1 176.34 105.43 8.19 o -5 3 1 16852.52 18244.01 1191.85 o -3 3 1 135268.17 130975.03 6470.45 o -1 3 1 3443.41 3391.23 142.31 o 1 3 1 21.50 15.70 2.73 o 3 3 1 2414.65 2840.84 204.17 o 5 3 1 4932.64 4688.56 194.11 o 7 3 1 11316.74 10523.16 431.25 o 9 3 1 3977.58 3462.07 145.92 o 11 3 1 228.34 237.51 18.16 o 13 3 1 1326.27 1193.24 49.00 o 15 3 1 784.41 733.12 51.96 o 17 3 1 71.09 53.77 12.22 o -18 4 1 136.86 126.82 16.77 o -16 4 1 428.64 369.49 25.47 o -14 4 1 1179.85 1053.93 50.34 o -12 4 1 1543.20 1406.32 63.57 o -10 4 1 1657.49 1415.57 62.74 o -8 4 1 5541.85 4796.16 245.71 o -6 4 1 218.97 155.14 9.88 o -4 4 1 12454.42 14371.46 675.73 o -2 4 1 426.74 694.04 53.74 o 0 4 1 110346.21 92405.61 3864.04 o 2 4 1 39956.12 47042.75 1814.09 o 4 4 1 381.14 594.88 41.25 o 6 4 1 1968.83 1935.37 102.54 o 8 4 1 3144.71 2912.85 123.31 o 10 4 1 2.21 -3.00 11.18 o 12 4 1 2780.30 2618.49 113.72 o 14 4 1 1.69 -11.75 7.83 o 16 4 1 333.75 306.69 24.29 o -17 5 1 11.58 11.71 14.67 o -15 5 1 13.48 4.22 10.18 o -13 5 1 441.22 487.32 41.57 o -11 5 1 250.62 234.50 16.28 o -9 5 1 2364.13 2354.81 123.39 o -7 5 1 1364.03 1521.57 113.43 o -5 5 1 2372.80 2786.91 141.88 o -3 5 1 1702.49 1889.76 176.25 o -1 5 1 2373.30 2308.17 115.00 o 1 5 1 10412.88 9830.20 399.82 o 3 5 1 9513.96 10987.29 390.07 o 5 5 1 5510.35 6947.13 308.41 o 7 5 1 453.26 482.52 25.67 o 9 5 1 10.35 14.58 9.52 o 11 5 1 585.87 561.14 31.19 o 13 5 1 57.98 36.61 11.29 o 15 5 1 45.67 18.07 16.68 o -16 6 1 158.53 205.23 25.09 o -14 6 1 1191.36 1163.76 70.15 o -12 6 1 387.93 365.15 22.69 o -10 6 1 96.20 97.30 10.18 o -8 6 1 1215.61 1353.35 66.01 o -6 6 1 3965.10 3966.34 207.24 o -4 6 1 12007.61 14051.93 585.50 o -2 6 1 9266.14 9093.10 377.69 o 0 6 1 671.38 516.86 49.88 o 2 6 1 3579.24 3499.59 144.20 o 4 6 1 1154.38 1212.69 51.50 o 6 6 1 3.90 12.90 7.43 o 8 6 1 1039.97 1149.26 52.71 o 10 6 1 6129.38 5960.16 307.87 o 12 6 1 171.44 101.26 19.14 o 14 6 1 1017.28 825.68 53.86 o 16 6 1 3.45 15.81 15.68 o -17 7 1 204.70 148.14 22.78 o -15 7 1 1212.19 1251.98 75.24 o -13 7 1 3873.49 3562.78 303.07 o -11 7 1 963.73 985.99 76.36 o -9 7 1 1116.23 1092.05 53.40 o -7 7 1 22561.18 25977.72 1229.70 o -5 7 1 3030.59 3066.59 131.60 o -3 7 1 1521.17 1227.39 95.29 o -1 7 1 7896.75 7409.31 364.26 o 1 7 1 714.75 836.56 58.24 o 3 7 1 2602.37 2656.65 134.65 o 5 7 1 315.25 254.30 15.26 o 7 7 1 1644.76 1861.30 80.98 o 9 7 1 530.78 569.41 31.00 o 11 7 1 288.08 239.59 30.09 o 13 7 1 497.61 452.88 37.33 o 15 7 1 346.33 360.58 39.41 o -16 8 1 284.86 289.70 29.57 o -14 8 1 65.39 35.33 18.63 o -12 8 1 1285.70 1239.50 110.34 o -10 8 1 1190.51 1239.28 84.54 o -8 8 1 8679.71 10223.80 417.87 o -6 8 1 66.89 130.67 16.95 o -4 8 1 106.05 145.10 12.19 o -2 8 1 27.44 29.34 6.62 o 0 8 1 4338.62 3959.88 183.24 o 2 8 1 4497.55 4114.71 170.60 o 4 8 1 7671.80 8833.26 370.69 o 6 8 1 390.21 537.97 29.87 o 8 8 1 278.57 342.75 21.31 o 10 8 1 911.97 1048.92 98.87 o 12 8 1 143.41 168.36 30.81 o 14 8 1 413.60 364.50 34.42 o -15 9 1 111.82 108.40 20.19 o -13 9 1 122.10 97.54 18.56 o -11 9 1 49.82 54.60 14.46 o -9 9 1 1856.83 2226.12 121.72 o -7 9 1 4.87 -1.43 7.89 o -5 9 1 998.28 1184.22 128.15 o -3 9 1 1146.29 1366.91 138.45 o -1 9 1 974.59 876.20 71.56 o 1 9 1 1155.25 1337.20 80.95 o 3 9 1 4867.35 4752.59 376.15 o 5 9 1 3676.87 4522.44 192.46 o 7 9 1 4.82 19.20 15.05 o 9 9 1 298.13 349.99 46.57 o 11 9 1 61.10 31.22 16.15 o 13 9 1 149.11 155.14 23.75 o 15 9 1 165.04 180.31 26.16 o -14 10 1 15.87 14.33 15.84 o -12 10 1 36.95 41.02 16.12 o -10 10 1 3927.53 5084.53 266.36 o -8 10 1 390.11 473.04 28.36 o -6 10 1 33.06 30.40 13.58 o -4 10 1 460.03 555.93 53.04 o -2 10 1 2154.61 2266.57 133.10 o 0 10 1 452.71 496.07 23.99 o 2 10 1 2.80 8.46 8.85 o 4 10 1 551.16 625.72 32.68 o 6 10 1 2040.89 2423.32 107.56 o 8 10 1 0.58 9.29 12.99 o 10 10 1 59.35 61.36 17.20 o 12 10 1 0.01 -2.42 14.46 o 14 10 1 60.72 26.41 17.20 o -15 11 1 6.93 0.17 19.34 o -13 11 1 195.95 219.44 27.52 o -11 11 1 1062.56 1382.73 83.04 o -9 11 1 230.62 281.91 27.51 o -7 11 1 156.73 142.77 15.27 o -5 11 1 927.83 980.47 52.95 o -3 11 1 781.38 806.23 55.51 o -1 11 1 286.59 398.85 22.94 o 1 11 1 781.45 714.08 38.06 o 3 11 1 78.63 75.00 13.29 o 5 11 1 3740.81 4458.46 191.90 o 7 11 1 209.41 233.49 25.47 o 9 11 1 879.91 1009.54 64.64 o 11 11 1 78.98 74.05 19.59 o 13 11 1 1.76 -6.72 15.84 o -14 12 1 137.74 161.25 25.42 o -12 12 1 44.90 22.09 17.49 o -10 12 1 781.97 1096.95 68.74 o -8 12 1 50.75 113.05 15.50 o -6 12 1 1566.04 1768.42 81.14 o -4 12 1 1427.61 1529.67 70.04 o -2 12 1 3648.33 3485.07 150.22 o 0 12 1 552.91 515.83 25.23 o 2 12 1 4061.96 3901.65 169.95 o 4 12 1 22.16 18.74 10.05 o 6 12 1 1192.04 1540.09 71.53 o 8 12 1 1512.68 2103.95 118.93 o 10 12 1 462.86 602.07 48.20 o 12 12 1 640.59 808.96 58.19 o -13 13 1 447.01 544.02 45.43 o -11 13 1 5.12 -0.42 40.12 o -9 13 1 16.39 24.73 12.20 o -7 13 1 214.60 192.25 18.79 o -5 13 1 1247.42 1284.62 61.81 o -3 13 1 1696.42 1747.16 79.76 o -1 13 1 2874.53 2864.01 125.16 o 1 13 1 3578.51 3322.48 143.58 o 3 13 1 166.04 163.97 16.05 o 5 13 1 1988.89 2643.69 118.02 o 7 13 1 2854.49 3670.36 160.98 o 9 13 1 471.80 584.59 46.46 o 11 13 1 221.27 244.09 31.25 o -12 14 1 230.77 207.41 29.60 o -10 14 1 1536.32 2009.61 115.88 o -8 14 1 0.71 -7.18 11.22 o -6 14 1 0.81 1.73 11.05 o -4 14 1 463.20 413.13 26.80 o -2 14 1 290.70 310.83 29.33 o 0 14 1 274.91 333.71 30.35 o 2 14 1 641.85 580.64 33.48 o 4 14 1 17.28 19.92 11.77 o 6 14 1 138.10 199.72 19.64 o 8 14 1 288.29 388.86 37.18 o 10 14 1 767.92 878.08 91.71 o -11 15 1 90.50 115.41 60.18 o -9 15 1 289.72 308.51 25.35 o -7 15 1 0.04 -9.95 11.65 o -5 15 1 985.28 856.59 45.75 o -3 15 1 2.91 15.05 16.12 o -1 15 1 208.98 180.50 23.30 o 1 15 1 1.85 -14.72 14.67 o 3 15 1 50.12 52.86 17.90 o 5 15 1 3.93 -1.33 13.49 o 7 15 1 2.78 -1.15 16.69 o 9 15 1 448.25 490.84 44.76 o -10 16 1 50.40 42.16 21.98 o -8 16 1 68.72 63.47 16.05 o -6 16 1 38.36 41.26 14.16 o -4 16 1 22.35 28.45 17.20 o -2 16 1 595.45 537.00 50.15 o 0 16 1 359.68 274.84 32.96 o 2 16 1 1856.32 1657.19 98.76 o 4 16 1 348.64 376.72 47.29 o 6 16 1 53.30 25.54 31.52 o 8 16 1 43.47 101.09 34.39 o -9 17 1 3.12 21.86 20.93 o -7 17 1 345.84 358.92 36.48 o -5 17 1 397.35 386.01 36.84 o -3 17 1 73.06 63.77 21.49 o -1 17 1 108.48 100.53 27.94 o 1 17 1 1.82 6.07 17.14 o 3 17 1 749.49 743.39 54.88 o 5 17 1 448.98 600.40 75.95 o 7 17 1 107.30 120.37 44.42 o -6 18 1 384.84 410.08 39.55 o -4 18 1 1.08 -32.73 37.97 o -2 18 1 8.38 -4.55 17.14 o 0 18 1 6.64 -11.38 17.14 o 2 18 1 204.95 185.37 26.49 o 4 18 1 158.77 187.72 44.42 o 6 18 1 36.61 0.00 35.82 o -3 19 1 10.07 -7.55 18.56 o -1 19 1 21.01 -10.11 17.71 o 1 19 1 6.88 35.82 30.09 o 3 19 1 2.73 -34.39 30.09 o -18 0 2 450.65 399.64 34.45 o -16 0 2 566.55 591.84 41.03 o -14 0 2 1462.31 1467.34 113.20 o -12 0 2 1150.54 1004.50 78.81 o -10 0 2 1490.96 1200.81 90.28 o -8 0 2 15428.08 14869.69 1033.15 o -6 0 2 2655.43 2315.64 164.79 o -4 0 2 87.93 77.38 11.46 o -2 0 2 2981.36 2374.39 167.65 o 0 0 2 13611.28 13168.65 901.32 o 2 0 2 864.05 825.91 48.60 o 4 0 2 10626.31 9891.97 501.88 o 6 0 2 15421.88 16607.40 1412.88 o 8 0 2 8250.81 7479.54 379.48 o 10 0 2 126.90 119.48 23.64 o 12 0 2 3296.48 3094.90 164.00 o 14 0 2 184.69 116.86 19.17 o 16 0 2 169.30 159.82 45.85 o -17 1 2 330.23 336.65 20.93 o -15 1 2 164.10 161.54 15.72 o -13 1 2 501.55 383.69 23.37 o -11 1 2 2072.96 1737.46 90.68 o -9 1 2 10204.81 9977.86 491.42 o -7 1 2 774.54 650.71 35.46 o -5 1 2 33052.36 26509.33 1297.46 o -3 1 2 136121.75 113866.38 4639.03 o -1 1 2 1080.58 1414.61 91.80 o 1 1 2 3708.20 3216.69 133.31 o 3 1 2 115.89 147.54 8.69 o 5 1 2 809.66 723.32 34.65 o 7 1 2 6178.48 6548.57 268.67 o 9 1 2 1502.46 1478.07 57.26 o 11 1 2 821.93 714.22 31.66 o 13 1 2 3837.04 3534.58 136.30 o 15 1 2 1178.46 1154.44 49.79 o -18 2 2 130.20 118.75 15.31 o -16 2 2 100.42 89.81 14.41 o -14 2 2 396.31 320.64 21.48 o -12 2 2 2695.56 2343.99 100.52 o -10 2 2 6618.66 5729.61 284.21 o -8 2 2 541.00 371.88 22.78 o -6 2 2 3577.38 3743.85 185.93 o -4 2 2 589.15 624.28 34.86 o -2 2 2 14317.88 13659.53 690.97 o 0 2 2 11468.30 13464.46 1574.09 o 2 2 2 177.51 244.03 13.73 o 4 2 2 1320.08 1397.23 68.20 o 6 2 2 105.06 142.59 12.33 o 8 2 2 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