#------------------------------------------------------------------------------ #$Date: 2016-04-06 19:46:23 +0300 (Wed, 06 Apr 2016) $ #$Revision: 181915 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/24/14/2241453.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_2241453 _cell_angle_alpha 90.000 _cell_angle_beta 100.620 _cell_angle_gamma 90.000 _cell_length_a 15.3410 _cell_length_b 16.9915 _cell_length_c 9.0308 _exptl_crystal_F_000 1144.00 _reflns_d_resolution_high 0.7680 _cod_data_source_file hb7558Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' Cd' _shelx_refln_list_code 4 _shelx_f_calc_maximum 345.28 _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+1/2' '-x, -y, -z' 'x, -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 41591.13 39546.64 295.70 o 3 0 0 3.65 5.17 5.63 o 4 0 0 10424.12 10764.20 126.30 o 5 0 0 25852.69 27229.36 331.21 o 6 0 0 44607.89 44112.18 316.66 o 7 0 0 41412.30 43164.41 367.00 o 8 0 0 3187.71 3096.09 98.44 o 9 0 0 12500.10 13002.41 214.37 o 10 0 0 1804.35 1664.09 52.37 o 11 0 0 23367.94 22103.32 225.51 o 12 0 0 3104.42 2874.50 80.18 o 13 0 0 2320.25 2131.04 132.35 o 14 0 0 42.52 -37.11 37.47 o 15 0 0 3554.02 3480.46 268.93 o 16 0 0 119.65 190.59 76.28 o 17 0 0 6875.51 6756.54 412.84 o 18 0 0 783.73 797.34 149.45 o 19 0 0 325.79 216.68 91.48 o 2 1 0 245.75 265.98 12.58 o 3 1 0 9389.60 10098.26 70.01 o 4 1 0 3.54 10.49 4.77 o 5 1 0 9886.43 10335.37 100.44 o 6 1 0 376.29 383.14 17.73 o 7 1 0 11698.63 12825.60 92.38 o 8 1 0 0.44 1.47 4.97 o 9 1 0 605.29 614.41 28.58 o 10 1 0 12.89 10.20 6.93 o 11 1 0 327.14 297.48 20.80 o 12 1 0 835.80 855.73 26.13 o 13 1 0 257.23 238.41 23.74 o 14 1 0 37.76 55.67 28.58 o 15 1 0 43.10 11.14 22.21 o 16 1 0 0.80 -18.34 29.27 o 17 1 0 66.02 39.47 66.27 o 18 1 0 54.79 2.87 35.77 o 19 1 0 0.94 -33.39 33.39 o 1 2 0 1577.04 1657.99 32.47 o 2 2 0 26923.69 26804.23 214.83 o 3 2 0 4609.31 4757.80 54.10 o 4 2 0 29853.95 29875.76 156.14 o 5 2 0 17902.26 17745.89 172.02 o 6 2 0 60095.21 59352.87 331.79 o 7 2 0 10854.22 10603.65 80.95 o 8 2 0 6572.44 6807.39 71.23 o 9 2 0 5478.64 5749.29 71.58 o 10 2 0 2692.58 2690.86 51.31 o 11 2 0 13353.82 13051.50 144.04 o 12 2 0 1478.52 1428.85 44.85 o 13 2 0 7783.31 7830.54 145.45 o 14 2 0 114.65 72.96 30.70 o 15 2 0 970.77 897.29 97.40 o 16 2 0 231.30 216.43 55.33 o 17 2 0 4824.43 5168.30 255.45 o 18 2 0 585.55 476.68 84.38 o 19 2 0 332.74 372.43 76.33 o 1 3 0 26789.22 28175.36 116.33 o 2 3 0 282.14 293.79 10.53 o 3 3 0 1914.32 1855.83 27.69 o 4 3 0 750.72 772.07 18.83 o 5 3 0 45847.12 45750.10 242.90 o 6 3 0 10736.99 10911.05 114.65 o 7 3 0 7526.93 7545.08 78.37 o 8 3 0 67.81 59.95 8.29 o 9 3 0 108.47 90.19 11.73 o 10 3 0 956.66 957.69 30.61 o 11 3 0 1253.44 1223.35 37.43 o 12 3 0 9388.89 9275.28 208.15 o 13 3 0 16.00 23.01 7.98 o 14 3 0 274.18 308.61 32.66 o 15 3 0 94.52 88.23 34.77 o 16 3 0 63.36 16.18 68.47 o 17 3 0 57.92 135.95 48.25 o 18 3 0 372.96 387.07 75.32 o 19 3 0 31.89 41.65 28.84 o 0 4 0 33890.37 35997.64 248.62 o 1 4 0 1153.40 1228.81 30.37 o 2 4 0 17502.92 17453.36 197.81 o 3 4 0 2929.07 3010.70 40.34 o 4 4 0 9954.96 9642.20 112.01 o 5 4 0 45.94 85.42 9.75 o 6 4 0 5449.39 5215.12 64.77 o 7 4 0 776.27 671.28 24.68 o 8 4 0 4932.85 5086.75 70.45 o 9 4 0 2962.36 2931.02 63.76 o 10 4 0 1098.63 1065.81 35.30 o 11 4 0 3898.87 3829.48 68.11 o 12 4 0 1.80 22.02 10.02 o 13 4 0 7396.49 7237.43 130.98 o 14 4 0 245.31 221.70 20.98 o 15 4 0 1089.97 1011.79 104.47 o 16 4 0 105.68 125.34 45.48 o 17 4 0 2631.57 2547.12 180.29 o 18 4 0 353.19 334.88 70.49 o 19 4 0 1131.40 1281.51 139.51 o 1 5 0 119219.08 112892.19 876.79 o 2 5 0 844.65 904.54 26.43 o 3 5 0 21044.63 21197.49 171.14 o 4 5 0 1343.15 1307.91 27.64 o 5 5 0 8662.73 7989.03 71.09 o 6 5 0 21510.46 21539.59 161.63 o 7 5 0 3179.08 2871.66 54.70 o 8 5 0 9488.85 9744.36 105.44 o 9 5 0 1270.70 1352.10 40.17 o 10 5 0 6453.81 6473.59 94.75 o 11 5 0 2321.68 2376.64 57.43 o 12 5 0 7524.92 7687.34 131.42 o 13 5 0 326.65 309.91 25.72 o 14 5 0 4.89 19.00 9.85 o 15 5 0 134.87 147.98 44.53 o 16 5 0 2242.74 2135.21 158.73 o 17 5 0 194.03 194.72 53.03 o 18 5 0 2868.44 3041.91 206.42 o 19 5 0 500.84 472.20 95.13 o 0 6 0 393.37 501.01 37.31 o 1 6 0 96.05 150.68 17.11 o 2 6 0 1097.82 1089.61 26.36 o 3 6 0 233.87 241.76 12.84 o 4 6 0 6928.81 7047.46 61.73 o 5 6 0 162.41 170.90 11.26 o 6 6 0 6550.96 6830.35 72.12 o 7 6 0 1808.71 1901.47 45.83 o 8 6 0 79.04 120.07 12.38 o 9 6 0 778.87 681.40 28.90 o 10 6 0 104.47 87.41 13.58 o 11 6 0 430.76 383.93 25.70 o 12 6 0 0.19 13.07 10.60 o 13 6 0 1979.24 1907.31 65.77 o 14 6 0 57.68 39.54 14.62 o 15 6 0 3541.59 3364.61 209.22 o 16 6 0 4.62 -14.35 39.11 o 17 6 0 22.88 14.19 54.80 o 18 6 0 160.41 199.28 58.01 o 1 7 0 13476.53 13015.90 137.88 o 2 7 0 1219.55 1209.75 29.95 o 3 7 0 14610.52 15032.29 113.10 o 4 7 0 5743.87 5933.03 64.32 o 5 7 0 16183.89 16200.96 102.72 o 6 7 0 7530.04 7451.63 88.76 o 7 7 0 13157.81 13280.17 123.02 o 8 7 0 5961.77 5955.81 82.63 o 9 7 0 744.03 688.91 29.83 o 10 7 0 4420.62 4317.19 82.82 o 11 7 0 2188.85 2193.60 61.17 o 12 7 0 9336.86 9277.58 128.03 o 13 7 0 151.38 111.77 20.07 o 14 7 0 2388.30 2443.07 89.03 o 15 7 0 74.68 82.33 31.83 o 16 7 0 2058.80 2049.00 134.13 o 17 7 0 265.18 237.01 59.34 o 18 7 0 3111.51 3227.53 212.64 o 0 8 0 5.46 19.12 13.86 o 1 8 0 4.69 20.67 9.97 o 2 8 0 1.46 5.10 5.56 o 3 8 0 17.53 13.44 6.22 o 4 8 0 447.64 509.36 19.95 o 5 8 0 57.38 70.60 9.63 o 6 8 0 3741.85 3623.44 53.10 o 7 8 0 39.70 62.78 9.63 o 8 8 0 82.02 67.92 10.28 o 9 8 0 2612.05 2614.49 58.80 o 10 8 0 1014.38 1087.49 43.35 o 11 8 0 347.38 342.44 27.71 o 12 8 0 39.74 81.26 15.37 o 13 8 0 48.58 31.34 13.55 o 14 8 0 200.50 158.27 26.54 o 15 8 0 2648.24 2627.32 139.26 o 16 8 0 1.28 -3.12 23.86 o 17 8 0 27.85 -2.57 42.28 o 18 8 0 9.18 26.11 34.28 o 1 9 0 4339.72 4330.09 91.09 o 2 9 0 951.40 969.09 34.70 o 3 9 0 1895.20 1873.63 45.76 o 4 9 0 999.67 991.03 29.74 o 5 9 0 11195.94 11547.89 116.25 o 6 9 0 402.55 443.75 21.91 o 7 9 0 4502.80 4482.49 64.02 o 8 9 0 2031.21 1918.94 51.46 o 9 9 0 714.78 703.53 31.57 o 10 9 0 5961.40 6011.76 102.73 o 11 9 0 256.00 253.95 24.61 o 12 9 0 6066.90 5766.85 106.30 o 13 9 0 37.83 11.23 14.33 o 14 9 0 7115.74 7054.40 165.60 o 15 9 0 15.36 2.92 33.15 o 16 9 0 3848.35 4042.35 246.64 o 17 9 0 161.50 156.69 41.00 o 0 10 0 16825.25 17200.98 538.89 o 1 10 0 28.78 25.17 10.48 o 2 10 0 340.03 338.10 22.15 o 3 10 0 232.69 222.52 17.07 o 4 10 0 60.52 56.22 11.16 o 5 10 0 775.52 808.95 28.07 o 6 10 0 119.52 96.20 10.76 o 7 10 0 2288.00 2268.28 50.72 o 8 10 0 675.52 704.68 30.15 o 9 10 0 755.73 748.95 31.27 o 10 10 0 28.43 24.07 7.89 o 11 10 0 308.55 331.69 31.81 o 12 10 0 269.51 254.68 25.63 o 13 10 0 19.78 34.56 22.65 o 14 10 0 60.41 71.95 21.30 o 15 10 0 841.99 855.55 88.24 o 16 10 0 17.32 62.23 31.80 o 17 10 0 3.47 62.78 27.07 o 1 11 0 651.14 648.63 35.05 o 2 11 0 725.98 695.44 31.03 o 3 11 0 8178.75 8387.47 110.21 o 4 11 0 983.75 963.80 32.61 o 5 11 0 1291.83 1262.14 38.15 o 6 11 0 1288.39 1313.70 37.74 o 7 11 0 96.75 102.44 12.59 o 8 11 0 2791.76 2910.92 67.09 o 9 11 0 3073.50 3078.62 72.48 o 10 11 0 4336.46 4546.67 91.79 o 11 11 0 195.56 199.24 26.16 o 12 11 0 1089.20 1044.93 66.44 o 13 11 0 5.76 6.35 15.52 o 14 11 0 4524.65 4443.85 223.15 o 15 11 0 10.03 54.82 28.81 o 16 11 0 3343.56 3636.89 174.92 o 17 11 0 173.79 176.41 43.75 o 0 12 0 408.00 400.65 37.67 o 1 12 0 83.60 44.84 12.32 o 2 12 0 2.32 -5.72 10.25 o 3 12 0 164.02 171.61 17.89 o 4 12 0 543.09 496.97 28.95 o 5 12 0 590.48 568.14 27.68 o 6 12 0 553.07 629.28 29.98 o 7 12 0 143.17 153.49 15.88 o 8 12 0 1140.42 1184.41 46.15 o 9 12 0 7.90 14.04 10.59 o 10 12 0 975.23 971.48 46.76 o 11 12 0 1156.10 1138.73 58.49 o 12 12 0 162.91 155.12 28.14 o 13 12 0 869.30 923.58 65.74 o 14 12 0 41.40 71.89 39.63 o 15 12 0 2.70 -5.54 23.39 o 16 12 0 21.74 0.17 19.43 o 1 13 0 1760.62 1751.82 62.64 o 2 13 0 88.11 75.66 11.15 o 3 13 0 13135.23 13417.78 186.01 o 4 13 0 265.76 266.37 22.10 o 5 13 0 524.05 515.02 26.85 o 6 13 0 368.18 313.82 23.12 o 7 13 0 408.42 421.88 28.13 o 8 13 0 6813.25 7061.83 113.54 o 9 13 0 4973.27 4989.85 155.07 o 10 13 0 1545.01 1617.98 67.00 o 11 13 0 89.25 55.29 19.55 o 12 13 0 85.74 98.05 24.74 o 13 13 0 82.10 68.05 22.36 o 14 13 0 4439.74 4755.30 191.06 o 15 13 0 82.27 68.55 83.39 o 0 14 0 660.22 630.20 50.63 o 1 14 0 232.18 209.43 23.74 o 2 14 0 1737.13 1843.61 50.94 o 3 14 0 594.70 627.13 32.18 o 4 14 0 2259.59 2165.45 62.09 o 5 14 0 1.23 1.61 7.98 o 6 14 0 550.97 539.04 29.72 o 7 14 0 120.41 99.84 14.57 o 8 14 0 602.69 633.80 37.49 o 9 14 0 1713.54 1748.21 66.15 o 10 14 0 285.22 303.16 37.57 o 11 14 0 1380.72 1383.20 80.06 o 12 14 0 0.20 21.93 14.90 o 13 14 0 2195.67 2051.38 100.87 o 14 14 0 40.59 69.00 40.65 o 15 14 0 2747.09 2878.55 202.94 o 1 15 0 2848.22 2827.99 69.86 o 2 15 0 41.53 43.69 10.50 o 3 15 0 9092.36 8991.62 122.12 o 4 15 0 1032.63 1051.76 43.70 o 5 15 0 1052.17 1085.92 44.26 o 6 15 0 58.62 49.20 14.28 o 7 15 0 4266.05 4229.22 99.58 o 8 15 0 3380.79 3094.57 176.86 o 9 15 0 1529.66 1592.89 102.65 o 10 15 0 1378.29 1422.99 99.18 o 11 15 0 25.67 -4.65 12.77 o 12 15 0 636.97 730.23 73.24 o 13 15 0 61.06 32.91 23.47 o 14 15 0 4990.84 5713.20 503.52 o 0 16 0 566.09 626.37 43.10 o 1 16 0 101.92 108.82 13.38 o 2 16 0 3873.81 3860.39 77.70 o 3 16 0 1604.69 1508.72 51.09 o 4 16 0 2223.85 2241.05 69.31 o 5 16 0 125.41 99.01 30.20 o 6 16 0 84.30 35.61 24.85 o 7 16 0 2254.60 1969.88 138.42 o 8 16 0 5023.05 5157.16 492.66 o 9 16 0 3958.01 4264.69 290.85 o 10 16 0 345.25 300.06 48.60 o 11 16 0 209.08 216.04 42.83 o 12 16 0 6.67 -19.50 25.84 o 13 16 0 1179.75 1066.18 216.79 o 1 17 0 3330.50 3358.97 114.56 o 2 17 0 243.88 215.56 25.82 o 3 17 0 1307.55 1318.13 90.51 o 4 17 0 2284.90 2185.30 116.91 o 5 17 0 4331.74 4403.90 147.70 o 6 17 0 875.17 963.65 85.30 o 7 17 0 1871.70 1653.38 131.32 o 8 17 0 201.08 300.29 63.17 o 9 17 0 344.14 361.24 53.36 o 10 17 0 1678.97 1853.59 118.77 o 11 17 0 7.03 10.23 20.90 o 12 17 0 330.60 331.91 54.42 o 0 18 0 4055.01 4294.05 188.40 o 1 18 0 7.41 -6.00 14.25 o 2 18 0 7330.80 7048.51 209.67 o 3 18 0 102.92 168.73 36.64 o 4 18 0 2255.81 2269.65 122.17 o 5 18 0 231.30 192.65 39.78 o 6 18 0 334.60 302.47 52.60 o 7 18 0 1390.80 1392.25 105.16 o 8 18 0 2990.97 3053.27 150.93 o 9 18 0 5496.09 5868.52 212.41 o 10 18 0 873.83 856.91 106.87 o 11 18 0 382.13 262.51 48.34 o 1 19 0 1386.64 1411.82 79.14 o 2 19 0 119.69 165.13 35.64 o 3 19 0 92.88 111.04 34.08 o 4 19 0 5.67 -13.46 18.64 o 5 19 0 439.00 454.24 51.30 o 6 19 0 302.72 309.59 43.33 o 7 19 0 1.21 12.62 34.84 o 8 19 0 146.61 188.87 43.00 o 9 19 0 146.20 205.76 44.62 o 10 19 0 373.51 422.33 62.71 o 0 20 0 2900.65 2751.75 259.09 o 1 20 0 11.69 50.94 24.07 o 2 20 0 6671.18 6831.73 217.50 o 3 20 0 679.67 660.54 70.83 o 4 20 0 5062.93 5157.73 172.19 o 5 20 0 1597.40 1652.36 99.48 o 6 20 0 2261.06 2242.33 142.09 o 7 20 0 775.74 730.77 107.55 o 8 20 0 1583.79 1746.23 103.36 o 1 21 0 150.40 147.40 51.20 o 2 21 0 149.14 85.32 69.71 o 3 21 0 1020.92 856.31 109.13 o 4 21 0 219.12 248.38 51.75 o 5 21 0 251.69 221.61 62.31 o 6 21 0 1.14 -35.28 35.28 o 0 22 0 2930.78 2871.75 281.34 o 1 22 0 27.36 24.54 45.96 o 2 22 0 2862.69 3032.86 204.78 o -19 1 1 7223.94 7230.89 319.67 o -18 1 1 2119.12 1944.22 160.13 o -17 1 1 12326.66 11713.50 374.12 o -16 1 1 287.19 370.78 67.75 o -15 1 1 4654.13 4721.13 129.67 o -14 1 1 81.32 86.76 20.25 o -13 1 1 39013.95 37932.05 507.75 o -12 1 1 1798.98 1740.23 81.28 o -11 1 1 19200.51 19155.01 252.63 o -10 1 1 2107.17 2189.39 61.23 o -9 1 1 13295.71 13868.33 155.64 o -8 1 1 13066.65 13876.26 146.13 o -7 1 1 37465.30 38859.29 260.42 o -6 1 1 18495.95 18890.10 178.85 o -5 1 1 11139.05 11288.89 126.53 o -4 1 1 14801.38 14899.40 155.83 o -3 1 1 5577.76 5917.70 86.14 o -2 1 1 72980.82 70899.64 350.06 o -1 1 1 5158.90 5356.40 51.96 o 0 1 1 20143.67 17607.80 415.12 o 1 1 1 55.22 41.94 8.55 o 2 1 1 16194.67 15598.95 141.39 o 3 1 1 46.90 55.41 5.81 o 4 1 1 24181.52 23403.58 273.00 o 5 1 1 6290.74 6345.31 109.44 o 6 1 1 16002.72 15723.86 209.19 o 7 1 1 2072.81 2174.29 50.62 o 8 1 1 220.38 199.29 18.24 o 9 1 1 517.77 522.16 34.00 o 10 1 1 2839.85 2790.74 75.73 o 11 1 1 7670.48 7644.28 189.65 o 12 1 1 5.64 -26.24 26.24 o 13 1 1 1073.32 1022.85 98.93 o 14 1 1 440.23 434.33 68.08 o 15 1 1 584.09 644.42 87.01 o 16 1 1 0.17 11.51 49.08 o 17 1 1 3256.73 3083.12 203.40 o 18 1 1 220.56 261.27 64.89 o 19 1 1 37.16 74.40 68.15 o -19 2 1 172.89 179.44 109.55 o -18 2 1 6813.03 6853.13 298.92 o -17 2 1 283.66 405.26 114.83 o -16 2 1 572.60 676.55 89.30 o -15 2 1 100.02 73.17 20.98 o -14 2 1 48.92 -3.05 9.91 o -13 2 1 574.47 601.77 43.10 o -12 2 1 9197.26 8846.51 249.28 o -11 2 1 123.26 128.68 18.83 o -10 2 1 1336.98 1244.55 50.31 o -9 2 1 323.90 340.83 25.58 o -8 2 1 5730.75 5839.90 94.99 o -7 2 1 4766.85 4924.66 89.46 o -6 2 1 708.41 605.79 29.45 o -5 2 1 723.80 710.65 28.95 o -4 2 1 928.77 955.56 33.12 o -3 2 1 5110.36 5605.89 68.18 o -2 2 1 4802.04 5270.69 72.86 o -1 2 1 11472.28 11938.83 80.62 o 0 2 1 0.46 9.18 11.12 o 1 2 1 17589.76 17760.08 170.50 o 2 2 1 24.81 31.50 5.32 o 3 2 1 2164.53 2388.99 34.53 o 4 2 1 271.92 270.55 9.75 o 5 2 1 4392.60 4312.04 56.48 o 6 2 1 141.67 117.24 10.05 o 7 2 1 1596.81 1681.36 37.30 o 8 2 1 1808.74 1856.32 42.85 o 9 2 1 1934.50 1811.32 43.37 o 10 2 1 1103.06 1042.14 33.81 o 11 2 1 366.06 370.80 32.59 o 12 2 1 233.32 193.42 44.25 o 13 2 1 76.34 33.80 40.33 o 14 2 1 867.56 791.96 91.05 o 15 2 1 312.26 319.89 68.00 o 16 2 1 198.89 143.43 45.81 o 17 2 1 208.84 160.00 53.90 o 18 2 1 116.00 46.20 39.29 o 19 2 1 155.80 136.09 49.10 o -19 3 1 2676.15 2963.08 393.46 o -18 3 1 881.59 965.32 203.15 o -17 3 1 2003.78 2124.74 161.57 o -16 3 1 663.13 747.35 110.03 o -15 3 1 2600.68 2633.75 90.77 o -14 3 1 168.86 145.05 20.08 o -13 3 1 3331.58 3356.68 84.94 o -12 3 1 139.76 146.63 20.22 o -11 3 1 10941.87 10807.45 126.44 o -10 3 1 768.40 804.26 30.69 o -9 3 1 3876.90 3661.76 68.59 o -8 3 1 1461.90 1397.65 51.43 o -7 3 1 18911.68 19542.99 177.47 o -6 3 1 21385.77 21818.55 238.91 o -5 3 1 5389.07 5275.48 100.89 o -4 3 1 5576.26 5662.28 72.04 o -3 3 1 2114.73 2084.22 33.27 o -2 3 1 7082.36 7205.47 74.87 o -1 3 1 6622.56 6922.59 106.70 o 0 3 1 71017.40 69392.10 772.99 o 1 3 1 688.21 732.67 29.35 o 2 3 1 568.03 786.53 18.43 o 3 3 1 17.55 10.64 3.53 o 4 3 1 14398.59 13836.34 227.89 o 5 3 1 2942.98 2846.72 39.75 o 6 3 1 8825.11 8708.50 69.44 o 7 3 1 4651.55 4572.57 64.40 o 8 3 1 5016.08 5120.29 72.56 o 9 3 1 2957.89 2824.56 68.35 o 10 3 1 1795.07 1875.14 49.97 o 11 3 1 6991.37 6753.88 99.53 o 12 3 1 2424.40 2262.09 62.22 o 13 3 1 2415.03 2393.83 118.31 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