#------------------------------------------------------------------------------ #$Date: 2010-02-13 12:42:52 +0200 (Sat, 13 Feb 2010) $ #$Revision: 986 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2224651.hkl $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/. The original data for this entry # were provided by IUCr Journals, http://journals.iucr.org/. # # The file may be used within the scientific community so long as # proper attribution is given to the journal article from which the # data were obtained. # data_2224651_Fobs loop_ _publ_author_name 'Li, Jiang-Sheng' 'He, Qi-Xi' 'Li, Peng-Yu' _publ_section_title ; 2-(2,4-Dichlorophenyl)acetic acid ; _journal_coeditor_code HB5271 _journal_issue 1 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o110 _journal_volume 66 _journal_year 2010 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2yn' _symmetry_space_group_name_H-M 'P 1 21/n 1' _cell_angle_alpha 90.000 _cell_angle_beta 91.079 _cell_angle_gamma 90.000 _cell_length_a 10.8238 _cell_length_b 5.6061 _cell_length_c 13.8201 _exptl_crystal_F_000 416.00 _reflns_d_resolution_high 0.8405 _[local]_cod_data_source_file hb5271Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' r91117e in P2(1)/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 99.41 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -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 1341.55 1295.24 14.69 o 4 0 0 3316.61 3379.11 113.49 o 6 0 0 2223.97 2251.38 64.04 o 8 0 0 0.37 1.23 2.88 o 10 0 0 351.44 345.95 14.77 o 12 0 0 122.28 127.04 9.94 o 1 1 0 7244.63 8229.80 136.23 o 2 1 0 89.09 88.77 1.33 o 3 1 0 27.44 29.42 0.91 o 4 1 0 246.00 253.13 3.96 o 5 1 0 0.62 2.62 1.57 o 6 1 0 3224.37 3035.63 30.19 o 7 1 0 869.58 879.30 16.54 o 8 1 0 879.98 895.26 20.26 o 9 1 0 422.71 434.12 7.55 o 10 1 0 142.11 147.63 5.65 o 11 1 0 24.18 21.64 4.91 o 12 1 0 5.23 4.01 2.86 o 0 2 0 4577.63 4295.64 38.32 o 1 2 0 7236.57 7518.89 82.54 o 2 2 0 145.72 157.15 2.78 o 3 2 0 351.84 331.86 6.71 o 4 2 0 1.05 0.56 0.57 o 5 2 0 137.35 137.91 2.69 o 6 2 0 646.80 619.02 18.24 o 7 2 0 54.45 52.92 2.85 o 8 2 0 24.62 23.32 3.52 o 9 2 0 51.83 48.14 4.04 o 10 2 0 68.93 68.98 3.57 o 11 2 0 19.77 19.19 7.74 o 12 2 0 20.56 23.26 5.80 o 1 3 0 425.30 470.88 7.76 o 2 3 0 182.88 207.66 3.44 o 3 3 0 543.36 530.77 15.50 o 4 3 0 159.91 159.34 3.50 o 5 3 0 600.51 581.87 17.48 o 6 3 0 12.68 14.30 1.84 o 7 3 0 3511.51 3655.38 44.21 o 8 3 0 133.63 123.34 5.63 o 9 3 0 1229.66 1308.49 55.11 o 10 3 0 0.06 1.49 2.36 o 11 3 0 13.35 10.86 5.84 o 0 4 0 1200.21 1128.40 27.85 o 1 4 0 927.09 873.80 18.91 o 2 4 0 610.56 609.53 16.32 o 3 4 0 13.17 12.43 2.76 o 4 4 0 144.12 150.40 4.44 o 5 4 0 6.97 10.04 3.29 o 6 4 0 265.26 254.97 9.22 o 7 4 0 58.50 60.87 3.37 o 8 4 0 8.46 8.62 6.31 o 9 4 0 39.30 40.86 34.04 o 10 4 0 1.09 3.23 3.98 o 1 5 0 98.88 90.84 4.94 o 2 5 0 376.52 403.09 17.79 o 3 5 0 414.45 433.58 18.63 o 4 5 0 401.36 421.00 19.72 o 5 5 0 62.00 59.69 6.66 o 6 5 0 221.15 246.56 16.86 o 7 5 0 4.72 4.52 6.48 o 8 5 0 1158.84 1231.95 67.13 o 0 6 0 567.92 563.24 31.95 o 1 6 0 133.12 127.27 6.79 o 2 6 0 1142.27 1187.99 35.42 o 3 6 0 58.91 52.88 5.91 o 4 6 0 204.45 207.18 11.31 o 5 6 0 10.80 7.24 10.03 o -11 0 1 107.44 93.72 7.06 o -9 0 1 7.17 6.80 4.09 o -7 0 1 5.20 2.05 2.85 o -5 0 1 9882.39 11872.88 222.20 o -3 0 1 7131.24 8516.19 239.07 o -1 0 1 2.17 5.32 2.40 o 1 0 1 514.40 484.61 4.70 o 5 0 1 284.98 325.16 6.30 o 7 0 1 1299.27 1366.15 69.78 o 9 0 1 1296.05 1270.99 20.68 o 11 0 1 487.19 494.49 15.66 o -12 1 1 205.51 209.42 8.07 o -11 1 1 917.46 931.35 18.51 o -10 1 1 105.93 99.56 4.77 o -9 1 1 27.50 30.25 3.76 o -8 1 1 25.96 27.34 2.95 o -7 1 1 1348.59 1238.67 23.92 o -6 1 1 2417.35 2343.98 23.51 o -5 1 1 962.18 917.54 18.20 o -4 1 1 4.93 9.97 1.13 o -3 1 1 0.23 0.49 0.65 o -2 1 1 0.05 2.09 1.04 o -1 1 1 1535.93 1358.08 27.92 o 0 1 1 0.80 0.70 0.77 o 1 1 1 481.66 450.65 6.22 o 2 1 1 86.75 109.72 2.75 o 3 1 1 6380.05 6566.12 54.11 o 4 1 1 1435.08 1331.11 20.62 o 5 1 1 404.04 419.60 6.01 o 6 1 1 471.25 485.83 6.17 o 7 1 1 543.82 544.05 9.87 o 8 1 1 429.86 407.81 10.20 o 9 1 1 500.62 510.20 8.49 o 10 1 1 40.68 39.05 2.93 o 11 1 1 14.74 13.80 5.55 o 12 1 1 38.29 38.44 4.49 o -12 2 1 282.75 266.96 12.01 o -11 2 1 1.83 2.85 2.08 o -10 2 1 25.25 20.31 3.72 o -9 2 1 135.13 141.05 6.04 o -8 2 1 43.47 47.73 4.36 o -7 2 1 10.06 11.32 2.21 o -6 2 1 2255.66 2136.72 39.94 o -5 2 1 1.59 4.57 1.12 o -4 2 1 1935.46 1726.28 17.25 o -3 2 1 1035.10 969.13 19.88 o -2 2 1 390.04 402.88 11.41 o -1 2 1 230.05 223.34 2.77 o 0 2 1 2677.58 2596.98 27.80 o 1 2 1 633.69 620.35 7.45 o 2 2 1 1200.35 1064.60 12.86 o 3 2 1 326.94 340.99 7.96 o 4 2 1 62.38 62.08 1.77 o 5 2 1 0.24 2.40 0.63 o 6 2 1 41.73 44.92 1.85 o 7 2 1 122.27 129.43 3.80 o 8 2 1 1507.31 1487.59 28.98 o 9 2 1 18.40 20.94 2.32 o 10 2 1 659.80 684.07 23.09 o 11 2 1 148.90 146.17 7.47 o 12 2 1 71.11 69.58 7.01 o -11 3 1 0.07 1.11 3.47 o -10 3 1 979.61 1017.85 30.32 o -9 3 1 39.09 40.44 3.56 o -8 3 1 341.39 340.52 12.62 o -7 3 1 394.25 401.81 11.88 o -6 3 1 1836.42 1826.73 73.23 o -5 3 1 217.09 240.57 7.99 o -4 3 1 749.66 756.63 27.38 o -3 3 1 348.79 355.99 7.10 o -2 3 1 340.60 377.96 8.93 o -1 3 1 433.19 477.45 5.71 o 0 3 1 39.93 33.09 1.45 o 1 3 1 262.14 256.52 3.57 o 2 3 1 2561.70 2325.71 18.98 o 3 3 1 3.39 6.68 1.36 o 4 3 1 1857.67 1717.10 37.02 o 5 3 1 53.75 52.84 2.14 o 6 3 1 90.00 93.60 3.26 o 7 3 1 209.06 209.57 4.15 o 8 3 1 108.42 110.91 4.27 o 9 3 1 0.63 1.90 1.75 o 10 3 1 365.74 372.17 12.60 o 11 3 1 99.19 84.58 7.45 o -10 4 1 81.91 76.62 9.46 o -9 4 1 122.79 110.54 9.87 o -8 4 1 89.64 91.58 6.39 o -7 4 1 52.67 57.79 4.29 o -6 4 1 2.85 1.46 1.64 o -5 4 1 621.25 615.02 8.59 o -4 4 1 1438.10 1505.01 48.86 o -3 4 1 158.36 152.12 5.42 o -2 4 1 221.70 248.87 7.76 o -1 4 1 5.51 4.33 2.20 o 0 4 1 327.50 309.03 6.23 o 1 4 1 929.94 924.99 16.09 o 2 4 1 155.57 175.06 5.12 o 3 4 1 351.31 350.27 9.18 o 4 4 1 128.35 124.23 3.78 o 5 4 1 3.72 2.59 2.29 o 6 4 1 22.16 18.00 2.22 o 7 4 1 75.44 68.92 4.62 o 8 4 1 532.38 541.16 22.65 o 9 4 1 156.44 164.51 11.48 o 10 4 1 192.45 168.78 12.90 o -8 5 1 5.50 1.26 3.58 o -7 5 1 371.43 389.24 20.26 o -6 5 1 69.87 67.08 4.50 o -5 5 1 540.89 552.05 19.73 o -4 5 1 18.75 20.26 4.19 o -3 5 1 16.13 13.97 3.41 o -2 5 1 5.76 2.67 2.52 o -1 5 1 356.32 378.99 15.37 o 0 5 1 113.18 114.09 4.47 o 1 5 1 527.97 522.91 17.47 o 2 5 1 37.37 35.94 3.48 o 3 5 1 901.61 968.95 34.01 o 4 5 1 27.63 22.98 4.00 o 5 5 1 93.57 95.46 5.94 o 6 5 1 1.71 1.55 3.53 o 7 5 1 514.12 519.30 27.74 o 8 5 1 0.87 1.58 2.84 o -5 6 1 224.96 238.23 17.22 o -4 6 1 107.32 105.82 7.32 o -3 6 1 695.69 695.07 22.83 o -2 6 1 129.43 132.79 7.44 o -1 6 1 13.86 13.40 5.00 o 0 6 1 41.69 35.49 11.04 o 1 6 1 301.12 309.90 11.43 o 2 6 1 477.89 445.50 16.38 o 3 6 1 168.77 168.35 8.44 o 4 6 1 53.86 50.17 6.44 o 5 6 1 36.72 22.66 14.06 o -12 0 2 272.46 232.23 12.85 o -10 0 2 31.32 32.76 4.01 o -8 0 2 389.08 394.97 16.92 o -6 0 2 753.36 729.85 30.02 o -4 0 2 4230.85 4277.78 83.17 o -2 0 2 3254.94 3352.18 93.74 o 0 0 2 81.80 92.99 1.90 o 2 0 2 2075.65 1955.69 21.46 o 4 0 2 2055.07 1930.03 31.82 o 6 0 2 1296.01 1312.60 22.97 o 8 0 2 556.59 569.55 18.55 o 10 0 2 1038.56 1084.78 37.56 o 12 0 2 680.71 685.68 37.42 o -12 1 2 677.05 662.38 20.46 o -11 1 2 181.52 192.41 6.62 o -10 1 2 1025.00 1057.87 28.29 o -9 1 2 357.88 366.69 7.71 o -8 1 2 13.58 10.52 3.56 o -7 1 2 121.07 113.75 4.97 o -6 1 2 17.52 17.78 2.24 o -5 1 2 202.09 223.10 6.66 o -4 1 2 498.62 513.93 13.41 o -3 1 2 259.62 269.12 12.50 o -2 1 2 538.57 531.23 8.71 o -1 1 2 17.96 22.59 0.83 o 0 1 2 1545.82 1391.29 11.96 o 1 1 2 3124.79 3061.63 31.40 o 3 1 2 3863.58 3811.33 40.99 o 4 1 2 469.84 429.26 6.71 o 5 1 2 268.94 255.45 3.31 o 6 1 2 2935.14 2892.95 28.49 o 7 1 2 27.36 22.54 1.72 o 8 1 2 1431.72 1454.49 27.42 o 9 1 2 108.18 100.56 4.16 o 10 1 2 30.92 31.53 4.86 o 11 1 2 17.11 19.37 4.06 o 12 1 2 137.71 139.09 6.64 o -12 2 2 6.17 3.08 3.57 o -11 2 2 622.87 660.87 20.12 o -10 2 2 56.21 54.93 3.56 o -9 2 2 23.72 20.86 2.56 o -8 2 2 45.51 43.09 2.73 o -7 2 2 114.81 110.94 5.05 o -6 2 2 19.57 17.87 2.05 o -5 2 2 4007.24 3884.06 108.47 o -4 2 2 2116.13 1986.23 35.65 o -3 2 2 4641.63 4764.37 91.43 o -2 2 2 427.69 480.55 8.15 o -1 2 2 76.95 62.77 1.26 o 0 2 2 16.72 15.50 0.93 o 1 2 2 374.41 355.37 3.66 o 2 2 2 76.36 103.82 2.21 o 3 2 2 985.19 994.92 17.48 o 4 2 2 333.67 348.73 5.84 o 5 2 2 376.56 329.25 6.01 o 6 2 2 495.63 483.75 9.72 o 7 2 2 896.90 928.62 18.15 o 8 2 2 837.46 866.62 10.14 o 9 2 2 1717.28 1768.61 48.15 o 10 2 2 104.73 110.65 5.65 o 11 2 2 937.39 955.82 29.48 o 12 2 2 104.62 114.39 7.82 o -11 3 2 493.15 479.43 28.94 o -10 3 2 294.90 295.20 12.02 o -9 3 2 662.46 685.02 25.48 o -8 3 2 557.07 589.84 19.54 o -7 3 2 199.88 202.74 4.53 o -6 3 2 342.18 348.93 8.19 o -5 3 2 49.63 50.33 3.30 o -4 3 2 3.09 3.75 1.73 o -3 3 2 1007.48 1089.35 23.92 o -2 3 2 339.17 368.28 6.92 o -1 3 2 242.71 229.00 6.12 o 0 3 2 809.84 881.99 12.01 o 1 3 2 1437.79 1357.95 21.70 o 2 3 2 34.04 33.55 1.36 o 3 3 2 1687.45 1458.50 15.32 o 4 3 2 325.99 315.86 6.59 o 5 3 2 936.86 891.80 22.69 o 6 3 2 119.74 119.71 3.35 o 7 3 2 0.03 0.57 0.80 o 8 3 2 136.64 129.31 6.75 o 9 3 2 64.07 64.02 4.38 o 10 3 2 32.28 41.60 4.86 o 11 3 2 412.74 416.59 16.80 o -10 4 2 30.05 24.55 16.69 o -9 4 2 191.54 192.34 13.37 o -8 4 2 1.17 1.68 2.27 o -7 4 2 99.18 92.16 7.16 o -6 4 2 212.33 229.19 12.58 o -5 4 2 882.82 895.24 16.16 o -4 4 2 644.09 651.15 18.15 o -3 4 2 639.30 641.31 15.02 o -2 4 2 681.73 729.28 20.35 o -1 4 2 74.77 80.30 3.12 o 0 4 2 102.85 116.73 4.11 o 1 4 2 351.07 369.81 9.37 o 2 4 2 8.51 9.18 2.39 o 3 4 2 5.39 9.38 2.51 o 4 4 2 173.87 180.23 5.31 o 5 4 2 702.93 687.20 10.98 o 6 4 2 39.27 36.13 2.29 o 7 4 2 65.92 59.94 4.25 o 8 4 2 13.06 11.12 5.21 o 9 4 2 109.66 111.18 9.33 o 10 4 2 1267.90 1327.60 30.36 o -8 5 2 124.41 136.14 15.35 o -7 5 2 2.73 3.14 2.56 o -6 5 2 42.53 43.60 5.27 o -5 5 2 3.85 4.50 3.83 o -4 5 2 316.78 330.82 16.81 o -3 5 2 0.05 -0.32 2.39 o -2 5 2 474.55 490.14 19.35 o -1 5 2 94.97 93.52 5.23 o 0 5 2 2.75 4.13 2.77 o 1 5 2 3.15 2.98 1.64 o 2 5 2 884.65 925.42 33.24 o 3 5 2 125.60 120.00 6.94 o 4 5 2 1636.60 1630.82 57.56 o 5 5 2 2.37 1.70 2.27 o 6 5 2 19.92 23.20 7.70 o 7 5 2 19.27 22.40 6.64 o 8 5 2 27.32 22.84 11.57 o -5 6 2 86.16 86.39 6.56 o -4 6 2 365.63 376.85 17.27 o -3 6 2 69.47 71.61 6.30 o -2 6 2 111.12 114.06 6.87 o -1 6 2 41.21 38.98 4.52 o 0 6 2 22.91 16.04 3.52 o 1 6 2 86.74 82.75 7.17 o 2 6 2 0.01 0.32 2.41 o 3 6 2 33.60 37.46 7.54 o 4 6 2 392.64 337.10 16.97 o 5 6 2 41.42 49.41 5.10 o -11 0 3 565.41 573.36 28.84 o -9 0 3 2957.83 3196.86 131.08 o -7 0 3 875.38 949.35 41.96 o -5 0 3 333.66 411.00 15.04 o -3 0 3 2399.36 2386.96 49.74 o -1 0 3 5.62 6.31 1.02 o 1 0 3 3870.71 3982.58 51.33 o 3 0 3 450.06 446.69 5.11 o 5 0 3 3160.56 2967.94 45.10 o 7 0 3 1830.13 1747.42 36.18 o 9 0 3 0.64 1.85 2.36 o 11 0 3 416.54 428.54 14.77 o -12 1 3 176.79 152.13 6.83 o -11 1 3 590.00 598.30 15.00 o -10 1 3 225.48 222.09 8.04 o -9 1 3 221.27 206.81 6.49 o -8 1 3 0.29 0.90 1.88 o -7 1 3 12.05 16.28 5.81 o -6 1 3 106.94 118.28 5.93 o -5 1 3 82.04 108.03 5.00 o -4 1 3 262.12 312.17 7.25 o -3 1 3 3414.32 3298.89 53.59 o -2 1 3 4741.62 5150.79 77.45 o -1 1 3 6202.29 6457.04 180.10 o 0 1 3 2709.52 2736.05 23.37 o 1 1 3 5429.24 5775.75 79.92 o 2 1 3 985.76 963.53 12.24 o 3 1 3 855.65 884.17 14.33 o 4 1 3 260.30 251.98 5.21 o 5 1 3 1754.11 1626.62 23.31 o 6 1 3 974.07 995.54 16.50 o 7 1 3 19.01 18.77 1.76 o 8 1 3 44.27 41.62 2.20 o 9 1 3 163.26 176.55 6.20 o 10 1 3 243.42 239.59 8.71 o 11 1 3 10.75 7.83 3.50 o 12 1 3 159.47 158.84 7.24 o -12 2 3 3.87 3.93 3.04 o -11 2 3 14.50 14.22 5.82 o -10 2 3 568.82 565.52 14.69 o -9 2 3 564.27 590.97 16.93 o -8 2 3 3592.63 3653.66 31.49 o -7 2 3 28.51 32.23 3.99 o -6 2 3 2.95 2.46 1.14 o -5 2 3 443.34 462.83 8.11 o -4 2 3 378.94 368.17 6.79 o -3 2 3 403.62 441.42 18.75 o -2 2 3 1893.44 1913.47 29.46 o -1 2 3 489.09 486.28 10.95 o 0 2 3 210.24 239.92 4.68 o 1 2 3 37.34 51.35 1.46 o 2 2 3 1079.84 1097.87 12.38 o 3 2 3 16.04 17.87 1.11 o 4 2 3 1155.26 1070.64 12.51 o 5 2 3 2090.51 2041.39 38.62 o 6 2 3 1917.71 1835.91 34.59 o 7 2 3 0.26 0.65 0.54 o 8 2 3 209.71 213.11 4.74 o 9 2 3 106.46 106.36 6.59 o 10 2 3 57.90 56.02 4.35 o 11 2 3 284.80 268.19 10.99 o 12 2 3 492.11 495.99 21.18 o -11 3 3 0.12 4.17 5.26 o -10 3 3 510.76 502.57 19.17 o -9 3 3 223.83 241.56 8.09 o -8 3 3 441.65 450.86 14.78 o -7 3 3 343.08 335.62 9.53 o -6 3 3 5.74 6.88 2.63 o -5 3 3 571.75 595.61 19.18 o -4 3 3 355.36 349.89 11.24 o -3 3 3 3.45 3.77 1.26 o -2 3 3 4154.77 3945.57 52.03 o -1 3 3 94.93 98.19 3.67 o 0 3 3 2569.43 2439.46 21.49 o 1 3 3 344.26 370.71 5.01 o 2 3 3 58.24 61.83 2.06 o 3 3 3 452.72 484.92 9.20 o 4 3 3 1237.43 1222.71 33.35 o 5 3 3 0.01 0.61 0.50 o 6 3 3 27.22 24.81 5.11 o 7 3 3 8.82 10.88 4.28 o 8 3 3 66.84 67.78 5.74 o 9 3 3 63.73 55.51 4.69 o 10 3 3 39.66 41.03 5.04 o 11 3 3 4.54 2.15 1.82 o -10 4 3 238.81 260.75 21.65 o -9 4 3 903.77 917.37 43.26 o -8 4 3 646.98 635.77 22.41 o -7 4 3 105.15 105.51 7.56 o -6 4 3 151.69 154.54 8.37 o -5 4 3 119.74 113.08 5.66 o -4 4 3 654.69 682.86 19.08 o -3 4 3 363.54 365.03 10.22 o -2 4 3 760.88 814.37 22.22 o -1 4 3 201.81 203.95 5.04 o 0 4 3 7.16 8.67 1.67 o 1 4 3 12.66 12.72 3.10 o 2 4 3 43.95 47.53 2.51 o 3 4 3 125.83 122.34 3.76 o 4 4 3 63.02 63.56 3.47 o 5 4 3 990.80 974.70 27.59 o 6 4 3 801.34 853.83 25.29 o 7 4 3 492.70 476.02 18.89 o 8 4 3 152.77 144.13 7.40 o 9 4 3 6.74 4.20 3.07 o -8 5 3 5.34 4.80 7.12 o -7 5 3 116.00 111.36 8.30 o -6 5 3 51.98 41.69 11.48 o -5 5 3 2.65 3.61 2.73 o -4 5 3 26.78 25.82 12.03 o -3 5 3 156.88 155.74 8.93 o -2 5 3 450.30 449.96 17.14 o -1 5 3 2593.79 2549.31 83.15 o 0 5 3 13.22 11.30 2.95 o 1 5 3 104.45 100.57 3.99 o 2 5 3 15.64 15.38 4.32 o 3 5 3 3.40 6.26 2.39 o 4 5 3 9.07 12.62 4.47 o 5 5 3 555.65 560.05 14.74 o 6 5 3 75.65 61.45 8.80 o 7 5 3 2.38 2.46 2.76 o 8 5 3 22.90 19.50 11.75 o -5 6 3 31.83 32.91 5.18 o -4 6 3 7.72 4.26 3.80 o -3 6 3 390.48 394.52 18.18 o -2 6 3 188.85 195.14 9.46 o -1 6 3 25.79 23.83 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