#------------------------------------------------------------------------------ #$Date: 2012-09-11 12:26:43 +0300 (Tue, 11 Sep 2012) $ #$Revision: 66590 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/53/2235300.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_2235300_Fobs loop_ _publ_author_name 'Deng, Gui-Ming' 'Zhang, He-Ming' 'Ou-Yang, Lin-Qi' 'Tong, Qiao-Zhen' 'Li, Shan' _publ_section_title ; [1-(4-Chlorophenyl)-5-hydroxy-3-phenyl-1H-pyrazol-4-yl](thiophen-2-yl)methanone ; _journal_coeditor_code XU5526 _journal_issue 6 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o1639 _journal_volume 68 _journal_year 2012 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_space_group_name_H-M 'P 1 21/c 1' _cell_angle_alpha 90.000 _cell_angle_beta 91.559 _cell_angle_gamma 90.000 _cell_length_a 6.0686 _cell_length_b 18.6887 _cell_length_c 14.9734 _exptl_crystal_F_000 880.00 _reflns_d_resolution_high 0.8107 _[local]_cod_data_source_file xu5526Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 1 in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 192.65 _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+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 1 0 0 1194.70 1252.75 16.68 o 2 0 0 146.68 140.97 2.09 o 3 0 0 14.70 39.52 1.66 o 4 0 0 2091.42 2019.37 27.25 o 5 0 0 1729.16 1635.76 22.80 o 6 0 0 1318.19 1264.72 18.50 o 7 0 0 436.80 438.63 8.32 o 1 1 0 45.47 66.11 1.15 o 2 1 0 594.80 555.00 4.70 o 3 1 0 1571.41 1602.78 13.96 o 4 1 0 36.67 43.09 1.41 o 5 1 0 169.39 148.90 2.67 o 6 1 0 84.33 85.53 2.30 o 7 1 0 187.12 189.70 3.55 o 0 2 0 2500.08 2537.74 33.67 o 1 2 0 1605.93 1795.32 16.46 o 2 2 0 139.32 183.84 1.84 o 3 2 0 744.29 842.58 7.67 o 4 2 0 139.00 144.67 2.38 o 5 2 0 642.49 616.23 6.91 o 6 2 0 5.52 6.69 1.22 o 7 2 0 4.64 6.69 1.39 o 1 3 0 1413.85 1458.56 14.86 o 2 3 0 1130.00 1167.75 9.46 o 3 3 0 29.31 37.20 1.04 o 4 3 0 916.47 882.47 10.52 o 5 3 0 127.49 122.05 2.42 o 6 3 0 1178.03 1117.18 11.75 o 7 3 0 67.36 64.21 2.26 o 0 4 0 99.85 83.35 1.56 o 1 4 0 6.49 12.38 0.76 o 2 4 0 61.69 49.65 0.86 o 3 4 0 187.22 159.20 1.84 o 4 4 0 1234.26 1269.47 13.63 o 5 4 0 247.62 232.28 4.96 o 6 4 0 121.57 134.03 2.80 o 7 4 0 158.65 168.12 3.40 o 1 5 0 131.31 110.99 1.45 o 2 5 0 91.76 85.25 1.11 o 3 5 0 263.08 258.97 2.48 o 4 5 0 29.39 25.65 1.18 o 5 5 0 449.16 447.52 5.42 o 6 5 0 328.87 334.28 4.68 o 7 5 0 96.20 115.68 2.85 o 0 6 0 29.60 26.83 2.06 o 1 6 0 5.91 7.61 0.43 o 2 6 0 1829.21 2028.29 17.66 o 3 6 0 730.76 886.46 6.63 o 4 6 0 1488.51 1444.78 12.99 o 5 6 0 408.75 419.29 5.62 o 6 6 0 143.35 140.41 2.89 o 7 6 0 3.35 1.27 1.60 o 1 7 0 1432.90 1421.11 12.07 o 2 7 0 1272.45 1114.50 9.95 o 3 7 0 53.06 51.07 1.03 o 4 7 0 146.78 120.18 2.08 o 5 7 0 2085.83 2144.20 23.10 o 6 7 0 220.41 218.56 4.62 o 7 7 0 11.84 7.73 1.96 o 0 8 0 870.34 914.45 10.64 o 1 8 0 1398.32 1498.90 12.25 o 2 8 0 309.78 318.48 3.42 o 3 8 0 371.68 359.29 3.29 o 4 8 0 5.84 8.07 0.92 o 5 8 0 25.90 31.88 2.09 o 6 8 0 255.33 252.24 5.05 o 7 8 0 141.91 136.30 7.43 o 1 9 0 19.28 40.06 0.95 o 2 9 0 419.52 356.90 6.01 o 3 9 0 4.62 3.39 0.64 o 4 9 0 57.98 63.88 1.89 o 5 9 0 20.46 15.23 1.69 o 6 9 0 173.64 175.66 4.80 o 0 10 0 461.19 362.54 4.87 o 1 10 0 4889.84 5068.12 38.76 o 2 10 0 413.75 427.81 3.92 o 3 10 0 2978.45 2871.24 24.37 o 4 10 0 1198.01 1157.80 11.68 o 5 10 0 85.15 84.01 2.90 o 6 10 0 12.28 15.78 1.88 o 1 11 0 2637.39 2786.95 21.98 o 2 11 0 90.01 74.51 2.06 o 3 11 0 100.30 118.94 2.05 o 4 11 0 54.40 54.78 1.84 o 5 11 0 630.06 635.23 9.23 o 6 11 0 430.98 461.10 7.62 o 0 12 0 196.33 189.79 3.94 o 1 12 0 67.03 71.04 1.45 o 2 12 0 1910.25 1978.86 16.00 o 3 12 0 13.81 12.02 0.97 o 4 12 0 336.56 324.53 4.39 o 5 12 0 56.76 55.01 2.47 o 6 12 0 116.23 92.01 3.33 o 1 13 0 175.74 159.35 2.37 o 2 13 0 349.53 342.73 3.65 o 3 13 0 298.55 290.17 3.97 o 4 13 0 0.33 0.00 1.03 o 5 13 0 248.21 254.08 4.99 o 6 13 0 202.38 219.30 4.96 o 0 14 0 712.49 744.24 11.12 o 1 14 0 223.01 219.44 3.30 o 2 14 0 5.71 5.74 0.96 o 3 14 0 2164.42 2157.27 18.82 o 4 14 0 13.02 9.93 1.27 o 5 14 0 9.53 13.30 1.90 o 1 15 0 1.73 1.50 1.06 o 2 15 0 75.45 74.01 2.17 o 3 15 0 55.98 53.87 1.66 o 4 15 0 138.29 157.85 3.12 o 5 15 0 50.79 55.25 3.14 o 0 16 0 39.15 30.99 2.21 o 1 16 0 120.01 112.47 2.51 o 2 16 0 46.70 51.11 2.14 o 3 16 0 724.72 739.19 8.92 o 4 16 0 67.77 77.68 3.40 o 5 16 0 2.23 3.17 1.69 o 1 17 0 1747.20 1713.96 16.70 o 2 17 0 12.47 15.38 1.46 o 3 17 0 947.52 931.62 10.91 o 4 17 0 0.06 0.00 1.68 o 5 17 0 285.20 315.54 13.19 o 0 18 0 940.57 933.63 14.08 o 1 18 0 500.04 494.22 6.10 o 2 18 0 1.91 2.49 1.27 o 3 18 0 11.17 9.34 1.62 o 4 18 0 503.95 559.55 8.81 o 1 19 0 226.99 224.63 3.80 o 2 19 0 103.84 106.53 2.72 o 3 19 0 290.17 302.13 7.07 o 4 19 0 8.36 7.31 3.49 o 0 20 0 636.69 617.47 10.80 o 1 20 0 65.91 78.52 2.54 o 2 20 0 0.35 1.83 1.41 o 3 20 0 193.03 211.22 4.90 o 1 21 0 215.16 198.30 3.78 o 2 21 0 39.44 42.83 2.24 o 3 21 0 0.65 0.00 2.25 o 0 22 0 74.01 79.46 8.42 o 1 22 0 101.40 118.25 3.14 o 2 22 0 19.91 12.88 2.12 o -7 1 1 39.03 42.73 1.88 o -6 1 1 33.03 32.34 1.55 o -5 1 1 1357.22 1337.55 13.45 o -4 1 1 28.67 31.62 1.31 o -3 1 1 342.26 343.11 3.24 o -2 1 1 1033.58 994.13 8.62 o -1 1 1 25.28 35.70 0.69 o 0 1 1 3127.90 3199.82 49.48 o 1 1 1 883.95 907.59 25.10 o 2 1 1 6758.36 6810.43 57.36 o 3 1 1 3389.01 3395.90 28.87 o 4 1 1 516.00 534.02 5.89 o 5 1 1 183.05 158.82 2.75 o 6 1 1 482.73 461.91 5.80 o 7 1 1 4.31 7.22 1.38 o -7 2 1 11.22 14.19 1.43 o -6 2 1 177.40 170.52 3.12 o -5 2 1 25.63 21.97 1.27 o -4 2 1 446.47 398.29 4.69 o -3 2 1 2868.08 2944.88 23.36 o -2 2 1 2350.51 2493.70 19.71 o -1 2 1 3081.27 3110.78 28.39 o 0 2 1 256.31 244.75 3.10 o 1 2 1 13251.11 13466.09 122.87 o 2 2 1 4.08 4.24 0.42 o 3 2 1 2250.09 2210.45 18.99 o 4 2 1 892.03 816.61 8.43 o 5 2 1 264.26 252.22 3.60 o 6 2 1 21.58 23.39 1.44 o 7 2 1 585.25 596.80 7.34 o -7 3 1 123.23 117.07 2.76 o -6 3 1 1.09 0.00 1.06 o -5 3 1 11.88 15.25 1.56 o -4 3 1 1482.31 1376.58 13.52 o -3 3 1 5427.47 5500.78 40.34 o -2 3 1 202.96 230.27 2.23 o -1 3 1 3317.85 3535.03 32.33 o 0 3 1 1533.70 1685.27 16.29 o 1 3 1 2088.41 1948.11 19.69 o 2 3 1 3197.02 3120.77 26.37 o 3 3 1 3119.65 3367.39 28.59 o 4 3 1 716.61 597.14 6.47 o 5 3 1 138.05 128.87 2.47 o 6 3 1 5.53 6.97 1.26 o 7 3 1 0.11 2.78 1.27 o -7 4 1 6.53 5.77 1.38 o -6 4 1 248.73 247.11 3.87 o -5 4 1 1644.07 1534.76 15.24 o -4 4 1 123.64 102.14 1.96 o -3 4 1 2123.59 2201.74 16.51 o -2 4 1 2621.39 2627.66 20.77 o -1 4 1 3680.22 3792.77 34.45 o 0 4 1 5816.53 6096.27 55.84 o 1 4 1 23.99 36.32 1.40 o 2 4 1 28.50 28.42 0.68 o 3 4 1 438.84 434.99 3.94 o 4 4 1 11.55 13.50 1.27 o 5 4 1 10.05 12.97 1.16 o 6 4 1 297.21 283.87 4.16 o 7 4 1 42.49 41.01 1.91 o -7 5 1 186.39 205.34 4.62 o -6 5 1 234.97 230.93 3.71 o -5 5 1 377.90 388.05 4.90 o -4 5 1 14.35 8.98 0.85 o -3 5 1 1067.62 1282.26 9.89 o -2 5 1 743.89 743.40 6.22 o -1 5 1 696.02 618.20 5.46 o 0 5 1 105.68 113.28 1.37 o 1 5 1 2076.35 2230.79 18.76 o 2 5 1 120.89 144.11 1.50 o 3 5 1 30.40 22.93 0.76 o 4 5 1 13.98 16.02 1.08 o 5 5 1 80.00 78.95 2.01 o 6 5 1 34.68 28.62 1.55 o 7 5 1 132.82 129.96 3.00 o -7 6 1 22.74 16.75 2.01 o -6 6 1 97.93 83.56 2.34 o -5 6 1 209.55 196.11 3.36 o -4 6 1 52.53 50.67 1.40 o -3 6 1 1254.21 1370.37 10.51 o -2 6 1 819.95 825.23 6.48 o -1 6 1 34.65 25.12 1.91 o 0 6 1 3984.79 4382.37 33.98 o 1 6 1 1749.29 1749.38 13.03 o 2 6 1 22.05 14.57 0.78 o 3 6 1 34.67 27.31 0.90 o 4 6 1 19.55 21.42 1.16 o 5 6 1 8.25 9.98 1.11 o 6 6 1 20.76 27.62 1.55 o 7 6 1 1.01 2.38 1.47 o -7 7 1 50.70 56.07 2.76 o -6 7 1 1872.47 1783.23 22.26 o -5 7 1 372.31 355.32 4.62 o -4 7 1 1553.11 1539.41 19.87 o -3 7 1 113.62 96.58 1.33 o -2 7 1 930.04 906.65 7.09 o -1 7 1 535.10 585.30 5.01 o 0 7 1 2102.35 2080.83 16.40 o 1 7 1 187.99 179.94 1.79 o 2 7 1 757.78 808.74 6.26 o 3 7 1 1833.83 1880.69 13.43 o 4 7 1 1053.76 1069.18 9.91 o 5 7 1 510.53 482.02 5.77 o 6 7 1 0.36 1.32 1.35 o 7 7 1 105.94 96.55 4.13 o -7 8 1 17.59 21.01 3.93 o -6 8 1 0.00 0.00 1.48 o -5 8 1 45.34 45.41 2.15 o -4 8 1 903.87 862.19 8.72 o -3 8 1 2136.30 2217.57 25.19 o -2 8 1 0.93 1.12 0.53 o -1 8 1 479.38 412.78 3.76 o 0 8 1 3041.82 3043.66 23.81 o 1 8 1 951.45 961.99 7.46 o 2 8 1 106.73 168.68 1.92 o 3 8 1 2150.49 2210.72 15.73 o 4 8 1 1212.39 1186.19 15.93 o 5 8 1 264.67 264.62 3.77 o 6 8 1 90.77 90.48 3.07 o -6 9 1 74.17 68.24 3.25 o -5 9 1 14.90 21.69 1.87 o -4 9 1 671.87 617.83 6.86 o -3 9 1 521.70 526.32 6.50 o -2 9 1 308.07 238.96 4.54 o -1 9 1 1862.60 1825.02 14.55 o 0 9 1 369.05 484.95 4.32 o 1 9 1 668.42 642.75 5.21 o 2 9 1 5385.76 5279.62 151.52 o 3 9 1 2016.54 1902.93 33.11 o 4 9 1 1.69 1.21 0.85 o 5 9 1 529.58 497.88 7.53 o 6 9 1 116.52 133.46 3.65 o -6 10 1 3.73 1.97 1.62 o -5 10 1 1032.99 979.07 13.05 o -4 10 1 5.12 4.94 1.08 o -3 10 1 214.01 220.25 2.69 o -2 10 1 147.92 134.96 2.30 o -1 10 1 1345.69 1478.58 11.99 o 0 10 1 1238.52 1469.57 11.90 o 1 10 1 869.46 1014.85 7.94 o 2 10 1 33.37 47.34 1.14 o 3 10 1 21.85 33.12 2.06 o 4 10 1 548.47 543.85 6.21 o 5 10 1 30.73 27.38 2.89 o 6 10 1 86.86 85.52 4.05 o -6 11 1 45.74 40.44 2.44 o -5 11 1 108.54 100.40 3.20 o -4 11 1 111.32 117.45 2.76 o -3 11 1 764.15 750.36 7.17 o -2 11 1 682.16 721.68 6.78 o -1 11 1 31.55 14.68 0.79 o 0 11 1 3059.31 3222.17 23.86 o 1 11 1 624.54 706.51 5.79 o 2 11 1 286.53 226.23 2.64 o 3 11 1 2228.31 2152.58 17.34 o 4 11 1 258.33 270.54 3.87 o 5 11 1 36.65 37.60 2.14 o 6 11 1 3.92 1.53 1.70 o -6 12 1 0.03 0.00 1.57 o -5 12 1 15.95 20.53 1.92 o -4 12 1 945.83 876.21 10.34 o -3 12 1 1063.36 1042.04 9.04 o -2 12 1 123.33 117.23 1.93 o -1 12 1 65.57 79.69 1.51 o 0 12 1 877.56 816.84 7.61 o 1 12 1 846.06 811.84 7.04 o 2 12 1 1.30 0.20 0.75 o 3 12 1 534.57 498.98 5.79 o 4 12 1 286.50 282.00 3.97 o 5 12 1 48.35 41.59 2.14 o 6 12 1 93.64 76.96 3.16 o -6 13 1 56.23 57.69 3.55 o -5 13 1 1.81 0.00 1.51 o -4 13 1 517.35 502.40 6.72 o -3 13 1 383.65 363.02 9.98 o -2 13 1 443.59 383.23 3.97 o -1 13 1 239.81 246.50 2.86 o 0 13 1 1987.90 2031.97 19.00 o 1 13 1 480.75 410.86 4.98 o 2 13 1 108.48 101.86 1.83 o 3 13 1 252.39 226.17 3.03 o 4 13 1 851.24 869.00 10.28 o 5 13 1 0.09 0.00 1.71 o 6 13 1 37.33 44.93 2.62 o -5 14 1 381.57 414.29 6.96 o -4 14 1 120.13 117.52 2.69 o -3 14 1 528.92 521.82 6.07 o -2 14 1 920.95 909.22 8.05 o -1 14 1 1305.80 1306.12 12.80 o 0 14 1 80.37 86.18 2.11 o 1 14 1 5.92 4.20 1.09 o 2 14 1 431.64 428.97 5.16 o 3 14 1 346.68 317.11 3.62 o 4 14 1 289.25 277.43 4.10 o 5 14 1 4.51 3.89 1.57 o -5 15 1 3.79 9.06 1.76 o -4 15 1 768.57 778.32 8.71 o -3 15 1 176.82 179.83 2.66 o -2 15 1 325.36 284.43 3.99 o -1 15 1 132.61 120.74 2.52 o 0 15 1 46.02 46.32 1.76 o 1 15 1 72.45 64.48 2.01 o 2 15 1 89.54 88.94 2.23 o 3 15 1 1.73 1.06 1.09 o 4 15 1 35.24 39.72 1.71 o 5 15 1 50.40 53.24 2.53 o -5 16 1 0.44 0.10 1.59 o -4 16 1 0.01 0.00 1.42 o -3 16 1 534.94 534.80 9.22 o -2 16 1 2634.88 2502.94 25.76 o -1 16 1 379.53 367.94 4.81 o 0 16 1 233.08 222.58 3.51 o 1 16 1 0.19 0.00 1.09 o 2 16 1 809.37 778.65 8.42 o 3 16 1 354.53 346.43 4.69 o 4 16 1 884.27 842.22 13.14 o 5 16 1 126.05 143.28 3.89 o -5 17 1 106.42 100.11 6.58 o -4 17 1 0.90 1.52 1.69 o -3 17 1 207.71 222.21 3.77 o -2 17 1 131.49 132.08 3.01 o -1 17 1 37.80 31.90 1.61 o 0 17 1 0.35 1.62 1.13 o 1 17 1 41.71 32.62 1.61 o 2 17 1 30.07 27.11 1.53 o 3 17 1 75.61 80.03 2.89 o 4 17 1 9.16 9.14 1.93 o 5 17 1 82.90 82.21 7.50 o -4 18 1 163.63 169.25 5.05 o -3 18 1 41.11 33.81 1.82 o -2 18 1 156.56 159.60 4.14 o -1 18 1 120.92 121.99 2.75 o 0 18 1 403.53 419.71 5.43 o 1 18 1 65.24 64.95 2.18 o 2 18 1 214.74 218.61 3.66 o 3 18 1 392.98 403.66 6.86 o 4 18 1 9.20 10.24 1.97 o -4 19 1 10.73 11.79 2.64 o -3 19 1 60.80 56.07 2.65 o -2 19 1 1602.27 1559.87 15.65 o -1 19 1 291.78 290.34 4.43 o 0 19 1 20.57 26.81 1.62 o 1 19 1 47.65 59.78 2.30 o 2 19 1 830.00 839.68 9.30 o 3 19 1 204.15 194.37 4.53 o 4 19 1 0.47 1.35 2.67 o -3 20 1 1.45 1.07 1.63 o -2 20 1 126.15 142.41 3.19 o -1 20 1 102.67 103.78 2.99 o 0 20 1 116.25 121.00 2.91 o 1 20 1 200.26 181.23 3.52 o 2 20 1 208.26 205.87 3.97 o 3 20 1 35.10 34.00 4.28 o -3 21 1 269.03 316.13 8.78 o -2 21 1 68.75 67.71 2.41 o -1 21 1 171.25 175.13 3.84 o 0 21 1 628.01 631.26 9.30 o 1 21 1 56.22 53.07 2.13 o 2 21 1 22.37 21.62 2.01 o 3 21 1 28.10 24.33 3.41 o -2 22 1 4.11 0.00 2.82 o -1 22 1 17.55 20.09 1.78 o 0 22 1 10.11 15.29 1.78 o 1 22 1 2.91 0.54 1.64 o 2 22 1 0.28 0.00 2.79 o 0 23 1 6.04 9.55 2.94 o -7 0 2 10.30 9.09 2.11 o -6 0 2 1089.16 1070.72 16.07 o -5 0 2 732.00 730.20 11.31 o -4 0 2 36.77 65.12 2.44 o -3 0 2 1875.79 1811.55 32.46 o -2 0 2 959.84 1251.15 14.36 o -1 0 2 13081.32 12710.61 164.58 o 0 0 2 2409.31 2651.92 41.68 o 1 0 2 37115.88 34883.20 474.26 o 2 0 2 1307.40 1301.27 14.94 o 3 0 2 1.42 0.00 0.84 o 4 0 2 899.51 758.69 11.18 o 5 0 2 134.12 131.45 3.54 o 6 0 2 893.60 852.56 13.23 o 7 0 2 28.89 36.63 2.57 o -7 1 2 53.69 58.52 2.10 o -6 1 2 113.18 118.41 3.87 o -5 1 2 283.81 256.22 3.73 o -4 1 2 299.07 275.80 3.61 o -3 1 2 2855.80 2991.81 29.43 o -2 1 2 1557.47 1611.09 13.74 o -1 1 2 1297.08 1400.67 13.49 o 0 1 2 261.60 262.83 2.71 o 1 1 2 6293.35 6395.25 58.51 o 2 1 2 9.44 21.06 0.87 o 3 1 2 313.75 338.52 3.45 o 4 1 2 78.66 84.98 1.85 o 5 1 2 642.82 591.93 6.68 o 6 1 2 106.70 107.48 2.47 o 7 1 2 128.24 134.25 2.99 o -7 2 2 129.91 123.83 2.89 o -6 2 2 684.79 681.39 7.83 o -5 2 2 9.10 4.99 1.07 o -4 2 2 979.67 972.43 9.89 o -3 2 2 30.79 25.57 0.91 o -2 2 2 4113.12 4187.83 32.88 o -1 2 2 4886.29 5052.68 46.08 o 0 2 2 2441.84 2585.13 23.70 o 1 2 2 1412.56 1605.25 14.77 o 2 2 2 3272.48 3216.99 25.30 o 3 2 2 885.41 935.88 8.43 o 4 2 2 47.58 68.07 1.70 o 5 2 2 738.91 725.86 7.93 o 6 2 2 179.24 188.75 3.25 o 7 2 2 59.12 53.89 2.12 o -7 3 2 174.19 175.10 3.44 o -6 3 2 186.73 174.30 3.18 o -5 3 2 132.14 132.71 2.56 o -4 3 2 219.79 222.84 2.86 o -3 3 2 9.32 1.27 0.65 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