#------------------------------------------------------------------------------ #$Date: 2016-04-02 22:00:57 +0300 (Sat, 02 Apr 2016) $ #$Revision: 180814 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/45/2014546.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_2014546_Fobs loop_ _publ_author_name 'Glidewell, Christopher' 'Low, John N.' 'Skakle, Janet M. S.' 'Wardell, James L.' _publ_section_title ; 3-Phenyl-4H,6H-1,2,4-oxadiazol-5-one ; _journal_issue 11 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first o818 _journal_page_last o820 _journal_volume 60 _journal_year 2004 _space_group_IT_number 15 _symmetry_space_group_name_Hall '-C 2yc' _symmetry_space_group_name_H-M 'C 1 2/c 1' _cell_angle_alpha 90.000 _cell_angle_beta 90.885 _cell_angle_gamma 90.000 _cell_length_a 18.9100 _cell_length_b 5.1093 _cell_length_c 17.0632 _exptl_crystal_F_000 736.00 _reflns_d_resolution_high 0.7669 _cod_data_source_file sk1774Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' js419' _shelx_refln_list_code 4 _shelx_f_calc_maximum 228.03 _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 4 0 0 51995.72 44852.27 371.84 o 6 0 0 529.93 479.94 11.79 o 8 0 0 21568.38 21039.37 202.56 o 10 0 0 223.89 200.18 12.60 o 12 0 0 1616.20 1701.59 42.31 o 14 0 0 731.11 761.00 27.46 o 16 0 0 1463.63 1466.74 49.85 o 18 0 0 350.51 425.13 36.53 o 20 0 0 1347.86 1474.68 70.73 o 22 0 0 7.75 34.74 47.66 o 24 0 0 425.43 325.15 57.49 o 1 1 0 70.34 80.53 2.52 o 3 1 0 710.98 729.11 9.92 o 5 1 0 11.17 7.48 3.09 o 7 1 0 4.27 4.31 3.45 o 9 1 0 2049.15 1964.79 29.57 o 11 1 0 0.78 -6.38 6.38 o 13 1 0 388.46 413.87 15.08 o 15 1 0 642.55 595.51 18.32 o 17 1 0 902.56 966.93 27.90 o 19 1 0 454.76 436.79 28.34 o 21 1 0 561.86 598.50 42.84 o 23 1 0 22.70 38.56 33.11 o 2 2 0 171.79 128.07 9.88 o 4 2 0 803.30 804.40 15.13 o 6 2 0 279.82 286.91 7.48 o 8 2 0 9.67 8.81 5.03 o 10 2 0 0.02 -2.92 5.03 o 12 2 0 173.51 189.03 10.46 o 14 2 0 21.33 29.69 8.91 o 16 2 0 262.73 267.16 15.14 o 18 2 0 18.80 37.04 14.96 o 20 2 0 12.27 -14.27 22.08 o 22 2 0 83.28 38.83 45.36 o 1 3 0 412.21 476.56 23.07 o 3 3 0 1940.42 1945.25 33.34 o 5 3 0 4125.44 4520.94 90.81 o 7 3 0 44.09 45.30 10.16 o 9 3 0 54.08 50.47 7.76 o 11 3 0 103.72 125.62 12.97 o 13 3 0 1157.46 1243.28 33.28 o 15 3 0 1.17 17.45 11.17 o 17 3 0 26.17 -11.60 21.34 o 19 3 0 24.80 24.42 35.54 o 21 3 0 89.41 97.56 49.13 o 0 4 0 365.09 379.76 19.76 o 2 4 0 3.77 6.05 10.10 o 4 4 0 8.98 4.66 8.57 o 6 4 0 218.55 215.91 17.06 o 8 4 0 3.77 10.43 10.76 o 10 4 0 371.23 372.47 23.56 o 12 4 0 319.47 289.58 28.63 o 14 4 0 116.92 140.38 26.11 o 16 4 0 8.71 -29.90 54.25 o 18 4 0 362.38 407.33 57.68 o 1 5 0 47.88 53.29 13.75 o 3 5 0 1038.55 1102.61 42.03 o 5 5 0 384.15 377.64 27.51 o 7 5 0 386.67 379.95 31.45 o 9 5 0 147.17 114.25 25.68 o 11 5 0 40.28 35.42 29.64 o 13 5 0 40.84 74.11 31.57 o 15 5 0 114.95 107.73 66.75 o 0 6 0 504.53 416.75 111.36 o 2 6 0 18.53 -26.64 44.85 o 4 6 0 308.91 418.60 51.72 o 6 6 0 11.59 4.87 36.61 o 8 6 0 53.82 -2.37 41.36 o 10 6 0 192.86 78.91 54.76 o -23 1 1 17.87 4.05 32.63 o -21 1 1 119.55 114.50 27.89 o -19 1 1 1405.87 1432.79 45.30 o -17 1 1 1271.37 1366.05 47.94 o -15 1 1 2158.53 2256.83 38.24 o -13 1 1 3231.89 3411.73 44.04 o -11 1 1 162.76 183.85 8.38 o -9 1 1 427.02 436.05 9.54 o -7 1 1 55.69 47.40 4.80 o -5 1 1 7213.46 6596.52 52.02 o -3 1 1 539.36 442.95 6.71 o -1 1 1 209.45 177.84 4.53 o 1 1 1 47.08 48.89 3.10 o 3 1 1 25382.22 23731.87 225.72 o 5 1 1 4556.91 4406.00 51.09 o 7 1 1 1000.72 972.24 14.80 o 9 1 1 566.33 602.68 11.24 o 11 1 1 1064.87 941.51 17.47 o 13 1 1 1.16 3.69 6.08 o 15 1 1 997.55 1005.91 25.87 o 17 1 1 125.10 107.28 14.72 o 19 1 1 2335.49 2463.91 69.73 o 21 1 1 62.85 86.77 30.11 o 23 1 1 37.05 25.85 30.14 o -22 2 1 189.89 283.13 50.96 o -20 2 1 117.98 97.44 25.79 o -18 2 1 0.98 25.56 17.67 o -16 2 1 349.94 340.99 18.16 o -14 2 1 417.14 373.45 16.69 o -12 2 1 445.67 439.46 12.39 o -10 2 1 213.22 214.25 11.65 o -8 2 1 28.95 29.80 5.28 o -6 2 1 639.03 618.79 15.24 o -4 2 1 469.74 516.28 11.27 o -2 2 1 3614.90 3514.61 56.01 o 0 2 1 0.49 -1.17 3.38 o 2 2 1 19.86 9.12 3.82 o 4 2 1 3123.47 3252.04 41.28 o 6 2 1 5310.65 5622.53 53.30 o 8 2 1 4905.93 5068.86 63.54 o 10 2 1 6.22 12.69 8.20 o 12 2 1 262.20 266.05 11.24 o 14 2 1 1689.99 1744.33 32.16 o 16 2 1 1585.78 1652.75 43.15 o 18 2 1 407.67 392.42 23.32 o 20 2 1 20.56 44.00 28.73 o 22 2 1 17.44 -41.37 41.37 o -21 3 1 92.44 154.95 52.97 o -19 3 1 48.50 -7.20 32.67 o -17 3 1 143.77 197.27 28.62 o -15 3 1 4.58 16.27 17.72 o -13 3 1 193.38 196.38 13.99 o -11 3 1 4.55 3.48 9.15 o -9 3 1 621.12 578.43 16.64 o -7 3 1 71.06 67.10 8.64 o -5 3 1 693.97 796.28 25.94 o -3 3 1 5.05 11.02 9.05 o -1 3 1 3258.96 3393.79 64.09 o 1 3 1 40.25 46.64 5.92 o 3 3 1 464.48 526.24 21.40 o 5 3 1 399.90 358.25 15.05 o 7 3 1 63.43 69.49 7.60 o 9 3 1 46.48 44.47 6.89 o 11 3 1 256.17 257.30 11.88 o 13 3 1 147.15 123.78 9.83 o 15 3 1 123.74 115.76 13.24 o 17 3 1 112.57 112.28 16.30 o 19 3 1 79.51 65.67 42.53 o 21 3 1 16.52 -11.57 48.97 o -18 4 1 89.23 117.65 78.94 o -16 4 1 277.55 332.44 63.82 o -14 4 1 451.04 485.02 34.66 o -12 4 1 899.85 898.69 59.23 o -10 4 1 263.99 232.28 24.73 o -8 4 1 483.46 444.54 21.65 o -6 4 1 7.03 15.51 9.37 o -4 4 1 1.14 5.08 12.71 o -2 4 1 43.83 63.21 11.02 o 0 4 1 34.03 32.23 8.81 o 2 4 1 419.55 437.62 21.54 o 4 4 1 92.38 79.95 12.17 o 6 4 1 154.35 179.20 15.17 o 8 4 1 9.28 2.59 13.65 o 10 4 1 58.79 53.35 22.98 o 12 4 1 36.99 26.92 19.43 o 14 4 1 43.70 66.02 24.66 o 16 4 1 9.91 13.49 34.35 o 18 4 1 9.45 38.03 57.56 o -15 5 1 3.43 -21.24 82.26 o -13 5 1 62.95 41.81 37.25 o -11 5 1 3.42 -18.54 30.64 o -9 5 1 583.57 551.17 45.93 o -7 5 1 132.15 129.13 32.73 o -5 5 1 27.33 0.56 18.68 o -3 5 1 61.36 72.18 15.49 o -1 5 1 42.48 22.68 15.91 o 1 5 1 397.93 394.55 132.56 o 3 5 1 170.44 175.50 18.48 o 5 5 1 56.22 50.31 15.12 o 7 5 1 316.69 271.82 29.34 o 9 5 1 275.58 268.22 29.29 o 11 5 1 178.08 107.08 54.30 o 13 5 1 5.29 -29.61 49.87 o 15 5 1 235.31 266.32 64.86 o -10 6 1 0.37 48.97 62.21 o -8 6 1 269.72 270.07 52.38 o -6 6 1 0.65 44.83 29.36 o -4 6 1 50.23 62.01 21.36 o -2 6 1 57.88 -2.63 57.24 o 0 6 1 165.80 172.09 42.18 o 2 6 1 2.22 2.11 31.77 o 4 6 1 83.47 106.77 71.77 o 6 6 1 104.33 99.73 29.82 o 8 6 1 41.16 68.06 44.40 o 10 6 1 0.10 -17.06 35.02 o -24 0 2 55.57 3.91 50.28 o -22 0 2 128.81 195.80 48.00 o -20 0 2 171.86 195.64 44.33 o -18 0 2 15.97 59.15 24.50 o -16 0 2 1008.75 1001.82 56.35 o -14 0 2 41.69 36.98 13.49 o -12 0 2 736.01 739.67 31.55 o -10 0 2 1640.57 1723.33 29.85 o -8 0 2 3410.14 3319.35 38.71 o -6 0 2 2612.47 2657.83 34.63 o -4 0 2 0.55 4.49 3.86 o -2 0 2 21.34 22.54 7.42 o 4 0 2 3489.69 2883.25 42.37 o 6 0 2 7862.14 7554.46 124.38 o 8 0 2 1383.91 1291.12 26.25 o 10 0 2 288.82 266.33 13.70 o 12 0 2 1066.76 1006.22 26.13 o 14 0 2 219.62 210.60 25.76 o 16 0 2 29.96 44.14 15.55 o 18 0 2 1987.88 2032.05 69.19 o 20 0 2 941.39 996.57 69.32 o 22 0 2 3220.23 3652.76 147.09 o 24 0 2 1099.19 1048.54 119.13 o -23 1 2 90.94 28.60 37.43 o -21 1 2 529.24 533.97 41.48 o -19 1 2 31.38 7.97 19.72 o -17 1 2 697.57 704.74 24.02 o -15 1 2 74.15 75.97 11.32 o -13 1 2 478.06 526.39 18.97 o -11 1 2 1169.19 1133.09 24.93 o -9 1 2 3771.65 3975.45 36.57 o -7 1 2 0.89 -3.62 3.76 o -5 1 2 899.17 826.14 10.62 o -3 1 2 1251.30 1285.46 16.95 o -1 1 2 18910.63 16384.21 172.06 o 1 1 2 2068.92 1850.49 32.15 o 3 1 2 49945.52 45189.59 389.78 o 5 1 2 2085.54 2040.25 30.95 o 7 1 2 2490.40 2549.00 35.45 o 9 1 2 78.86 75.60 6.85 o 11 1 2 3592.21 3662.42 53.40 o 13 1 2 37.50 22.12 7.68 o 15 1 2 819.14 870.62 26.24 o 17 1 2 10.75 30.55 11.69 o 19 1 2 204.40 237.41 26.82 o 21 1 2 76.50 61.01 27.53 o 23 1 2 246.68 257.94 40.74 o -22 2 2 123.36 92.96 42.08 o -20 2 2 16.87 19.91 18.63 o -18 2 2 538.05 459.42 31.47 o -16 2 2 1154.79 1182.03 29.93 o -14 2 2 2359.82 2421.82 44.09 o -12 2 2 1624.14 1646.42 24.35 o -10 2 2 947.45 969.68 17.64 o -8 2 2 3.43 7.51 5.03 o -6 2 2 358.36 359.31 10.02 o -4 2 2 85.61 93.44 3.53 o -2 2 2 1765.43 1727.36 29.84 o 0 2 2 706.63 689.99 17.26 o 2 2 2 769.79 753.44 15.19 o 4 2 2 3881.29 3864.99 58.27 o 6 2 2 2235.21 2520.58 33.23 o 8 2 2 2085.26 2275.70 31.13 o 10 2 2 0.04 8.48 6.50 o 12 2 2 114.87 92.51 10.43 o 14 2 2 96.04 77.50 9.25 o 16 2 2 51.76 29.64 13.35 o 18 2 2 93.42 81.65 19.85 o 20 2 2 12.45 -6.14 25.70 o 22 2 2 222.96 249.39 46.40 o -21 3 2 77.85 113.18 60.63 o -19 3 2 0.00 36.90 73.75 o -17 3 2 1.03 42.41 32.21 o -15 3 2 54.63 59.58 14.81 o -13 3 2 224.22 236.15 18.66 o -11 3 2 347.16 396.94 16.95 o -9 3 2 157.81 168.38 13.42 o -7 3 2 428.45 473.44 19.92 o -5 3 2 2143.89 2281.57 43.99 o -3 3 2 2374.14 2440.03 46.81 o -1 3 2 1629.79 1729.52 28.07 o 1 3 2 286.63 277.00 9.90 o 3 3 2 1407.58 1516.65 28.09 o 5 3 2 1496.94 1513.52 32.89 o 7 3 2 89.18 96.03 8.07 o 9 3 2 0.51 1.28 6.74 o 11 3 2 568.97 577.98 17.12 o 13 3 2 41.34 29.72 9.31 o 15 3 2 56.72 78.39 12.99 o 17 3 2 10.87 28.91 19.54 o 19 3 2 64.50 72.53 52.32 o 21 3 2 59.00 73.98 43.33 o -18 4 2 0.07 39.29 46.74 o -16 4 2 28.24 12.82 42.62 o -14 4 2 10.24 7.15 28.21 o -12 4 2 220.12 236.27 23.87 o -10 4 2 197.92 162.92 23.88 o -8 4 2 3.92 4.74 18.64 o -6 4 2 178.38 173.24 14.12 o -4 4 2 167.42 181.54 12.85 o -2 4 2 727.48 694.88 23.77 o 0 4 2 663.32 676.73 42.84 o 2 4 2 801.97 815.80 22.52 o 4 4 2 111.15 143.88 13.49 o 6 4 2 665.62 673.32 24.34 o 8 4 2 620.19 586.79 23.75 o 10 4 2 1044.78 957.34 32.12 o 12 4 2 381.35 317.18 27.18 o 14 4 2 7.72 -11.83 18.03 o 16 4 2 145.59 149.10 31.36 o 18 4 2 74.45 44.01 60.25 o -15 5 2 7.29 -0.16 147.03 o -13 5 2 9.19 40.82 31.82 o -11 5 2 78.28 93.52 39.92 o -9 5 2 9.41 29.64 29.35 o -7 5 2 9.45 9.10 38.63 o -5 5 2 42.76 47.95 16.74 o -3 5 2 70.58 67.45 18.67 o -1 5 2 182.06 188.79 18.50 o 1 5 2 2.59 16.60 10.79 o 3 5 2 175.66 189.12 22.62 o 5 5 2 198.59 170.76 20.43 o 7 5 2 78.28 69.16 24.00 o 9 5 2 36.60 47.90 23.65 o 11 5 2 12.28 -28.84 28.84 o 13 5 2 5.31 8.17 50.58 o 15 5 2 333.92 401.44 80.40 o -10 6 2 62.17 59.07 37.80 o -8 6 2 251.34 205.00 43.04 o -6 6 2 701.09 664.21 64.21 o -4 6 2 1155.93 1297.10 69.36 o -2 6 2 269.96 218.79 47.99 o 0 6 2 382.40 338.72 57.43 o 2 6 2 130.54 128.70 41.26 o 4 6 2 1.39 44.62 49.24 o 6 6 2 129.63 87.24 30.70 o 8 6 2 24.87 47.58 36.95 o 10 6 2 31.39 35.26 33.53 o -23 1 3 3.33 -5.09 33.64 o -21 1 3 42.67 -1.20 27.77 o -19 1 3 0.56 26.57 19.72 o -17 1 3 221.51 181.06 15.83 o -15 1 3 209.94 211.59 14.64 o -13 1 3 897.74 973.78 20.08 o -11 1 3 58.94 47.50 7.55 o -9 1 3 628.32 654.62 14.66 o -7 1 3 442.18 449.36 9.72 o -5 1 3 2875.45 2767.97 30.54 o -3 1 3 53.55 55.68 3.66 o -1 1 3 1930.27 1680.09 22.23 o 1 1 3 5054.19 4500.48 46.94 o 3 1 3 38569.42 35352.96 314.71 o 5 1 3 4987.78 4796.85 48.30 o 7 1 3 11571.32 11273.88 135.49 o 9 1 3 2128.13 2256.96 32.59 o 11 1 3 19.49 43.01 9.62 o 13 1 3 12.01 17.27 7.35 o 15 1 3 58.48 65.38 11.86 o 17 1 3 971.54 1050.26 33.76 o 19 1 3 12.29 40.38 21.57 o 21 1 3 4.50 19.19 33.53 o 23 1 3 333.62 332.99 40.77 o -22 2 3 73.08 126.13 50.30 o -20 2 3 1.01 -8.25 34.17 o -18 2 3 535.60 478.60 27.25 o -16 2 3 1371.94 1423.11 40.75 o -14 2 3 3053.92 3179.96 50.48 o -12 2 3 2705.53 2923.47 42.48 o -10 2 3 553.11 509.91 15.44 o -8 2 3 147.49 137.62 7.29 o -6 2 3 40.43 37.91 6.44 o -4 2 3 349.17 341.49 12.23 o -2 2 3 7.61 -4.24 5.18 o 0 2 3 1882.05 1892.10 35.47 o 2 2 3 1.77 7.02 5.00 o 4 2 3 727.15 686.35 23.59 o 6 2 3 359.56 320.26 13.54 o 8 2 3 3.27 4.11 7.26 o 10 2 3 308.63 285.48 12.64 o 12 2 3 635.63 652.59 20.44 o 14 2 3 10.63 10.05 23.06 o 16 2 3 303.86 373.67 26.04 o 18 2 3 4.05 6.30 21.66 o 20 2 3 39.76 24.73 28.06 o 22 2 3 66.10 31.90 31.31 o -21 3 3 8.32 -19.67 51.08 o -19 3 3 35.54 25.08 31.26 o -17 3 3 421.53 464.65 37.90 o -15 3 3 75.78 81.40 20.21 o -13 3 3 173.86 169.61 17.27 o -11 3 3 20.41 26.82 12.28 o -9 3 3 694.51 747.24 59.43 o -7 3 3 219.03 225.36 12.64 o -5 3 3 374.89 391.96 18.84 o -3 3 3 560.76 524.17 18.84 o -1 3 3 289.12 333.79 8.62 o 1 3 3 312.12 351.45 14.36 o 3 3 3 44.54 30.36 6.42 o 5 3 3 973.04 994.83 25.17 o 7 3 3 81.97 74.21 7.93 o 9 3 3 238.59 229.58 11.33 o 11 3 3 142.47 100.77 11.96 o 13 3 3 525.31 523.13 18.75 o 15 3 3 16.45 24.37 12.83 o 17 3 3 85.91 66.94 25.96 o 19 3 3 59.93 133.42 34.68 o 21 3 3 402.68 312.82 55.71 o -18 4 3 269.37 210.67 52.91 o -16 4 3 30.85 38.33 28.25 o -14 4 3 193.34 203.47 37.96 o -12 4 3 79.33 48.90 27.64 o -10 4 3 7.11 -3.03 22.75 o -8 4 3 26.28 32.09 28.53 o -6 4 3 0.00 -20.23 20.23 o -4 4 3 3.99 18.81 15.97 o -2 4 3 190.85 197.50 16.79 o 0 4 3 138.61 139.35 7.93 o 2 4 3 136.17 144.35 10.36 o 4 4 3 396.88 411.80 13.27 o 6 4 3 291.62 272.14 19.10 o 8 4 3 25.42 35.39 6.70 o 10 4 3 843.26 711.01 24.80 o 12 4 3 180.37 190.77 17.76 o 14 4 3 376.86 340.38 25.20 o 16 4 3 57.33 56.69 25.81 o 18 4 3 47.10 53.79 34.10 o -15 5 3 0.00 -30.32 37.09 o -13 5 3 219.40 251.74 49.04 o -11 5 3 271.15 269.21 43.60 o -9 5 3 87.25 170.05 38.41 o -7 5 3 401.26 490.26 44.15 o -5 5 3 402.40 483.37 38.29 o -3 5 3 57.24 61.21 16.80 o -1 5 3 370.59 356.99 24.38 o 1 5 3 206.66 183.55 20.42 o 3 5 3 16.96 26.44 28.95 o 5 5 3 4.42 5.69 19.77 o 7 5 3 109.91 89.34 23.15 o 9 5 3 87.35 88.82 28.89 o 11 5 3 0.02 -10.11 24.84 o 13 5 3 66.49 62.14 48.81 o 15 5 3 52.58 43.49 55.31 o -8 6 3 200.89 197.39 38.61 o -6 6 3 106.36 68.48 55.90 o -4 6 3 108.00 117.24 82.16 o -2 6 3 17.01 18.36 45.05 o 0 6 3 124.08 103.17 60.00 o 2 6 3 3.43 16.81 31.14 o 4 6 3 92.91 22.98 43.45 o 6 6 3 12.06 -16.57 27.14 o 8 6 3 45.42 54.22 45.57 o 10 6 3 23.30 -21.59 65.49 o -24 0 4 135.96 141.92 81.20 o -22 0 4 24.47 12.47 38.90 o -20 0 4 69.29 63.47 31.08 o -18 0 4 371.03 364.45 33.26 o -16 0 4 944.25 895.44 35.04 o -14 0 4 38.08 20.30 12.51 o -12 0 4 201.39 175.60 12.72 o -10 0 4 16836.35 18251.83 212.23 o -8 0 4 82.60 70.61 8.26 o -6 0 4 33319.85 33027.37 287.76 o -4 0 4 1324.15 1320.41 27.75 o -2 0 4 9609.21 9096.05 169.85 o 0 0 4 165.02 130.89 8.86 o 2 0 4 43527.23 38625.53 416.79 o 4 0 4 66.34 49.33 6.39 o 6 0 4 114.34 115.11 8.08 o 8 0 4 2230.29 2114.59 63.86 o 10 0 4 3929.41 3951.77 82.82 o 12 0 4 234.13 235.18 17.99 o 14 0 4 1050.71 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