#------------------------------------------------------------------------------ #$Date: 2016-04-03 05:03:42 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181217 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/22/96/2229664.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_2229664_Fobs loop_ _publ_author_name 'Ketuly, Kamal Aziz' 'Hadi, A. Hamid A.' 'Ng, Seik Weng' 'Tiekink, Edward R. T.' _publ_section_title ; 3\b-Acetoxy-6-hydroxyiminocholestane ; _journal_issue 4 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o773 _journal_page_last o774 _journal_volume 67 _journal_year 2011 _space_group_IT_number 4 _symmetry_space_group_name_Hall 'P 2yb' _symmetry_space_group_name_H-M 'P 1 21 1' _cell_angle_alpha 90.000 _cell_angle_beta 93.466 _cell_angle_gamma 90.000 _cell_length_a 11.3934 _cell_length_b 9.6588 _cell_length_c 25.0183 _exptl_crystal_F_000 1016.00 _reflns_d_resolution_high 0.7696 _cod_data_source_file hb5806Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' P21 5428 Friedel pairs merged' _shelx_refln_list_code 4 _shelx_f_calc_maximum 250.47 _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' 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 2876.57 2620.67 49.16 o 3 0 0 165.11 159.08 9.82 o 4 0 0 794.24 778.74 22.60 o 5 0 0 31.97 44.17 9.02 o 6 0 0 192.14 169.43 13.32 o 7 0 0 8.70 7.33 8.72 o 8 0 0 143.67 176.44 16.35 o 9 0 0 133.58 89.44 50.81 o 10 0 0 863.88 972.32 75.00 o 11 0 0 258.75 247.34 69.42 o 12 0 0 1.59 -2.58 28.66 o 13 0 0 0.65 -37.36 28.86 o 14 0 0 12.92 -42.52 38.69 o 1 1 0 1774.97 1523.21 61.81 o 2 1 0 60.08 59.90 5.77 o 3 1 0 173.98 167.95 7.99 o 4 1 0 847.68 848.50 17.49 o 5 1 0 371.35 378.06 12.25 o 6 1 0 224.57 225.72 11.12 o 7 1 0 1089.40 1076.06 23.69 o 8 1 0 923.09 935.50 23.37 o 9 1 0 1478.51 1624.14 51.11 o 10 1 0 131.26 100.96 22.22 o 11 1 0 74.16 81.73 21.73 o 12 1 0 45.45 106.81 24.62 o 13 1 0 14.13 -13.25 20.72 o 14 1 0 33.49 29.94 26.11 o 0 2 0 62734.79 60790.75 1037.03 o 1 2 0 823.53 813.93 29.57 o 2 2 0 3353.69 3212.76 44.30 o 3 2 0 1235.97 1272.56 24.25 o 4 2 0 531.17 557.85 20.42 o 5 2 0 536.17 551.50 17.16 o 6 2 0 84.58 90.95 9.30 o 7 2 0 81.27 76.29 12.58 o 8 2 0 693.48 677.62 21.19 o 9 2 0 2241.07 2254.68 61.00 o 10 2 0 129.95 137.80 22.46 o 11 2 0 72.42 75.86 21.74 o 12 2 0 36.27 40.33 21.87 o 13 2 0 26.27 -11.61 21.50 o 14 2 0 14.65 -22.48 24.21 o 1 3 0 837.30 885.79 25.84 o 2 3 0 2208.21 2276.66 34.56 o 3 3 0 1489.87 1491.03 26.38 o 4 3 0 310.59 305.58 15.04 o 5 3 0 1129.92 1088.71 26.10 o 6 3 0 675.38 678.27 19.92 o 7 3 0 86.93 82.21 11.93 o 8 3 0 2366.85 2540.00 49.94 o 9 3 0 3255.99 3307.14 77.82 o 10 3 0 73.53 91.71 21.08 o 11 3 0 83.64 113.85 23.57 o 12 3 0 220.41 223.82 29.61 o 13 3 0 28.23 16.58 23.01 o 14 3 0 103.06 91.79 30.07 o 0 4 0 1739.67 1722.32 40.28 o 1 4 0 575.42 532.46 30.59 o 2 4 0 234.96 244.30 10.71 o 3 4 0 141.90 134.70 9.68 o 4 4 0 250.72 257.96 12.97 o 5 4 0 259.98 241.59 13.77 o 6 4 0 788.27 816.92 23.55 o 7 4 0 208.31 181.70 18.93 o 8 4 0 667.03 709.19 24.81 o 9 4 0 1090.89 1036.48 95.51 o 10 4 0 18.64 -5.92 16.81 o 11 4 0 25.22 15.08 18.76 o 12 4 0 32.86 47.85 23.87 o 13 4 0 5.31 -32.31 21.54 o 14 4 0 30.37 1.83 32.08 o 1 5 0 768.38 811.02 18.97 o 2 5 0 279.37 320.60 13.16 o 3 5 0 458.25 503.57 16.85 o 4 5 0 158.01 158.98 12.14 o 5 5 0 24.90 20.45 10.12 o 6 5 0 37.94 37.26 13.15 o 7 5 0 21.70 11.29 12.09 o 8 5 0 745.72 721.10 26.51 o 9 5 0 318.95 307.11 31.41 o 10 5 0 62.08 60.50 30.35 o 11 5 0 163.81 136.87 31.49 o 12 5 0 39.81 44.86 28.70 o 13 5 0 90.17 108.63 57.44 o 0 6 0 1476.49 1541.40 41.75 o 1 6 0 98.05 102.67 9.88 o 2 6 0 272.58 312.02 22.96 o 3 6 0 77.51 82.19 10.24 o 4 6 0 253.90 255.45 15.42 o 5 6 0 48.86 66.79 12.14 o 6 6 0 573.48 541.39 26.27 o 7 6 0 180.44 163.47 20.87 o 8 6 0 231.61 218.70 19.97 o 9 6 0 39.54 24.17 19.40 o 10 6 0 25.19 9.69 24.32 o 11 6 0 13.34 16.11 22.71 o 12 6 0 1.38 -31.10 26.08 o 1 7 0 258.56 263.25 14.55 o 2 7 0 521.65 481.63 25.52 o 3 7 0 175.75 195.44 17.65 o 4 7 0 475.66 478.60 27.09 o 5 7 0 185.09 183.13 18.66 o 6 7 0 423.60 441.25 25.22 o 7 7 0 259.85 246.21 29.49 o 8 7 0 39.76 51.19 16.17 o 9 7 0 13.33 54.55 21.20 o 10 7 0 4.72 -10.55 35.91 o 11 7 0 245.99 264.07 38.12 o 12 7 0 128.49 96.95 38.59 o 0 8 0 792.46 779.93 48.24 o 1 8 0 258.50 248.38 21.66 o 2 8 0 150.90 141.53 18.31 o 3 8 0 43.49 54.63 14.74 o 4 8 0 194.16 177.55 18.37 o 5 8 0 1.81 -4.25 15.29 o 6 8 0 393.28 444.13 26.19 o 7 8 0 217.54 227.07 25.10 o 8 8 0 34.97 61.07 17.47 o 9 8 0 11.84 14.39 19.79 o 10 8 0 37.70 15.83 40.90 o 11 8 0 55.38 34.04 30.83 o 1 9 0 101.88 85.02 17.62 o 2 9 0 460.26 395.99 27.10 o 3 9 0 56.84 40.40 16.53 o 4 9 0 346.06 310.39 25.57 o 5 9 0 144.38 176.29 22.01 o 6 9 0 87.69 110.46 18.28 o 7 9 0 239.26 272.67 26.55 o 8 9 0 162.44 207.87 48.00 o 9 9 0 72.30 109.87 25.25 o 10 9 0 204.60 203.59 36.09 o 0 10 0 148.95 85.03 45.13 o 1 10 0 44.68 37.22 20.22 o 2 10 0 404.22 358.32 33.08 o 3 10 0 563.50 518.38 62.48 o 4 10 0 58.66 87.58 22.95 o 5 10 0 19.22 25.95 21.21 o 6 10 0 57.96 60.24 36.83 o 7 10 0 85.67 94.73 31.30 o 8 10 0 59.73 -43.29 41.83 o 1 11 0 129.14 94.48 34.38 o 2 11 0 152.37 126.01 41.17 o 3 11 0 432.55 495.10 75.92 o 4 11 0 184.73 224.18 41.19 o 5 11 0 60.56 50.48 33.39 o 6 11 0 0.11 -14.15 26.10 o 7 11 0 104.83 73.45 51.58 o 0 12 0 2.30 -35.39 36.22 o 1 12 0 33.26 85.04 37.17 o 2 12 0 4.70 17.43 31.91 o 3 12 0 4.38 -0.98 40.79 o 4 12 0 9.54 -20.00 28.94 o -14 0 1 196.03 231.74 45.50 o -13 0 1 118.30 149.05 64.80 o -12 0 1 36.75 -2.11 29.23 o -11 0 1 69.83 59.50 29.95 o -10 0 1 649.36 708.43 54.30 o -9 0 1 1928.29 2115.23 83.01 o -8 0 1 7.20 16.26 22.81 o -7 0 1 1494.24 1601.18 47.40 o -6 0 1 38.71 48.63 8.95 o -5 0 1 653.01 720.95 52.82 o -4 0 1 1813.51 1829.95 40.07 o -3 0 1 333.75 326.89 11.81 o -2 0 1 588.95 597.42 19.79 o 1 0 1 4.28 3.58 1.43 o 2 0 1 10457.82 9807.19 171.05 o 3 0 1 780.06 715.58 21.01 o 4 0 1 69.65 64.65 9.04 o 5 0 1 54.58 45.30 8.60 o 6 0 1 173.74 174.31 14.50 o 7 0 1 813.81 868.40 30.47 o 8 0 1 1317.82 1451.90 46.09 o 9 0 1 2517.19 2685.26 134.37 o 10 0 1 128.17 160.39 32.63 o 11 0 1 76.97 68.37 29.16 o 12 0 1 3.19 -4.49 27.62 o 13 0 1 174.54 130.31 61.70 o 14 0 1 7.06 -8.31 33.11 o -14 1 1 4.48 -33.42 22.28 o -13 1 1 46.55 33.87 23.84 o -12 1 1 110.24 144.08 37.81 o -11 1 1 439.41 472.08 39.85 o -10 1 1 1931.99 1921.99 61.96 o -9 1 1 7046.31 7262.80 136.72 o -8 1 1 1068.92 1163.67 33.79 o -7 1 1 133.71 122.51 9.80 o -6 1 1 288.64 299.33 11.48 o -5 1 1 12.72 2.07 8.40 o -4 1 1 1134.39 1164.54 21.10 o -3 1 1 31.05 31.83 5.60 o -2 1 1 1578.73 1537.83 22.75 o -1 1 1 7862.98 7606.83 112.65 o 0 1 1 3667.30 2266.26 139.03 o 1 1 1 300.28 266.72 8.55 o 2 1 1 1063.90 1028.71 22.72 o 3 1 1 1145.59 1051.74 28.23 o 4 1 1 686.03 691.21 20.74 o 5 1 1 1483.46 1531.12 27.47 o 6 1 1 26.62 20.60 6.73 o 7 1 1 1019.42 1014.36 23.78 o 8 1 1 172.89 188.46 12.58 o 9 1 1 160.47 190.58 23.60 o 10 1 1 480.86 542.95 34.31 o 11 1 1 96.22 117.10 23.22 o 12 1 1 97.52 71.70 24.02 o 13 1 1 14.04 -11.28 20.59 o 14 1 1 26.94 58.11 26.46 o -14 2 1 94.70 97.03 29.43 o -13 2 1 60.74 65.88 25.57 o -12 2 1 49.39 61.11 22.85 o -11 2 1 104.50 81.69 23.22 o -10 2 1 243.71 204.36 25.62 o -9 2 1 1437.17 1460.42 48.48 o -8 2 1 701.97 716.70 26.58 o -7 2 1 17.66 19.21 7.48 o -6 2 1 728.11 702.71 23.56 o -5 2 1 689.46 673.18 17.38 o -4 2 1 248.35 219.99 19.79 o -3 2 1 3019.54 3086.87 61.75 o -2 2 1 600.75 579.13 13.82 o -1 2 1 26965.79 26391.71 319.54 o 0 2 1 34179.66 33471.84 405.32 o 1 2 1 2518.50 2321.87 35.97 o 2 2 1 926.85 918.34 17.80 o 3 2 1 3499.49 3509.57 95.78 o 4 2 1 355.25 347.81 13.26 o 5 2 1 1734.80 1826.93 37.02 o 6 2 1 16.82 13.79 8.56 o 7 2 1 309.59 333.08 15.53 o 8 2 1 111.46 128.68 12.19 o 9 2 1 735.68 734.36 41.35 o 10 2 1 316.41 322.03 27.88 o 11 2 1 19.04 18.51 19.56 o 12 2 1 82.21 66.78 23.07 o 13 2 1 18.85 28.12 22.42 o 14 2 1 68.90 75.64 26.97 o -14 3 1 157.21 173.56 32.59 o -13 3 1 156.86 159.97 28.59 o -12 3 1 212.04 221.17 29.76 o -11 3 1 73.59 38.70 22.05 o -10 3 1 322.39 330.13 31.58 o -9 3 1 106.59 82.00 20.88 o -8 3 1 839.14 865.62 25.16 o -7 3 1 10.69 13.84 9.15 o -6 3 1 769.64 850.96 23.64 o -5 3 1 163.43 189.12 22.87 o -4 3 1 164.52 165.88 12.41 o -3 3 1 346.90 339.62 12.33 o -2 3 1 526.17 526.16 13.54 o -1 3 1 5831.19 6012.45 85.84 o 0 3 1 2395.58 2458.48 35.65 o 1 3 1 262.01 275.59 10.71 o 2 3 1 298.42 300.30 11.11 o 3 3 1 2154.86 2266.79 35.73 o 4 3 1 365.01 389.64 16.16 o 5 3 1 555.45 586.93 19.23 o 6 3 1 203.45 218.34 13.31 o 7 3 1 485.00 448.77 18.60 o 8 3 1 114.27 103.71 15.78 o 9 3 1 52.35 47.85 15.96 o 10 3 1 227.24 238.13 25.78 o 11 3 1 37.24 28.24 19.74 o 12 3 1 144.44 163.11 26.79 o 13 3 1 50.01 -1.14 22.37 o 14 3 1 117.03 89.81 28.97 o -14 4 1 3.59 -34.43 29.60 o -13 4 1 6.50 -26.59 27.37 o -12 4 1 15.80 35.13 22.59 o -11 4 1 61.09 48.05 22.60 o -10 4 1 183.32 188.82 24.68 o -9 4 1 8.90 -2.42 13.90 o -8 4 1 41.93 20.68 11.63 o -7 4 1 28.77 25.39 11.09 o -6 4 1 86.14 68.25 12.75 o -5 4 1 158.76 163.32 13.16 o -4 4 1 175.28 206.03 11.92 o -3 4 1 294.55 324.45 13.02 o -2 4 1 110.29 132.96 8.18 o -1 4 1 3694.23 3711.79 57.05 o 0 4 1 1348.06 1476.44 25.57 o 1 4 1 1313.72 1374.90 24.50 o 2 4 1 1066.70 1047.43 21.46 o 3 4 1 6.93 11.45 6.83 o 4 4 1 76.44 65.68 8.95 o 5 4 1 1180.05 1160.94 29.58 o 6 4 1 73.09 64.24 12.21 o 7 4 1 101.21 80.51 13.42 o 8 4 1 481.54 499.66 22.47 o 9 4 1 148.65 160.65 19.68 o 10 4 1 84.67 62.27 20.05 o 11 4 1 158.35 124.61 31.52 o 12 4 1 34.51 4.27 20.16 o 13 4 1 1.93 -22.94 21.32 o -13 5 1 162.28 101.54 34.19 o -12 5 1 104.20 38.25 67.02 o -11 5 1 42.25 0.26 24.90 o -10 5 1 99.37 97.20 28.07 o -9 5 1 308.53 346.79 28.46 o -8 5 1 167.43 165.49 26.34 o -7 5 1 41.47 42.68 12.78 o -6 5 1 369.11 377.97 20.48 o -5 5 1 166.90 146.18 12.86 o -4 5 1 171.68 177.00 15.35 o -3 5 1 532.33 510.20 16.63 o -2 5 1 365.59 399.48 13.95 o -1 5 1 400.91 339.86 12.68 o 0 5 1 462.19 473.84 15.21 o 1 5 1 33.03 48.04 7.77 o 2 5 1 10.39 17.22 6.96 o 3 5 1 1583.38 1635.24 31.07 o 4 5 1 34.20 20.60 8.94 o 5 5 1 233.81 242.98 15.22 o 6 5 1 693.69 694.63 23.72 o 7 5 1 780.32 819.36 36.31 o 8 5 1 683.15 646.23 26.19 o 9 5 1 200.05 189.84 21.88 o 10 5 1 41.49 47.07 20.59 o 11 5 1 38.58 61.16 28.00 o 12 5 1 69.47 77.35 29.16 o 13 5 1 63.20 44.00 32.28 o -12 6 1 2.42 -14.50 26.97 o -11 6 1 0.55 -22.08 23.79 o -10 6 1 136.18 192.80 37.91 o -9 6 1 198.45 205.06 30.80 o -8 6 1 167.09 151.84 18.33 o -7 6 1 80.56 91.51 20.15 o -6 6 1 299.87 347.61 23.11 o -5 6 1 5.85 -17.96 11.97 o -4 6 1 287.33 298.06 16.36 o -3 6 1 16.21 1.65 8.35 o -2 6 1 13.40 16.69 7.20 o -1 6 1 84.39 93.76 9.32 o 0 6 1 308.18 340.63 14.51 o 1 6 1 125.93 135.93 10.76 o 2 6 1 377.97 403.42 19.30 o 3 6 1 19.02 30.47 9.34 o 4 6 1 52.03 48.86 10.92 o 5 6 1 2.03 7.63 10.58 o 6 6 1 160.79 159.09 17.73 o 7 6 1 162.42 165.38 21.20 o 8 6 1 509.29 489.42 36.13 o 9 6 1 88.64 64.10 20.12 o 10 6 1 116.78 60.70 33.84 o 11 6 1 116.11 58.43 34.24 o 12 6 1 85.07 54.61 34.79 o -12 7 1 48.14 -3.32 49.79 o -11 7 1 18.66 8.32 26.57 o -10 7 1 59.81 32.90 26.27 o -9 7 1 160.43 169.01 25.03 o -8 7 1 23.72 40.03 15.95 o -7 7 1 129.21 122.42 20.16 o -6 7 1 36.56 36.53 14.77 o -5 7 1 506.24 510.57 25.86 o -4 7 1 46.55 61.31 16.54 o -3 7 1 104.00 103.18 15.00 o -2 7 1 85.64 45.69 14.41 o -1 7 1 275.75 316.01 20.32 o 0 7 1 604.98 576.29 19.59 o 1 7 1 365.73 405.79 17.27 o 2 7 1 5.07 16.34 11.78 o 3 7 1 191.09 210.42 20.18 o 4 7 1 658.25 653.43 28.02 o 5 7 1 58.00 77.32 18.40 o 6 7 1 184.46 182.07 19.07 o 7 7 1 345.62 340.39 23.66 o 8 7 1 351.03 322.75 24.32 o 9 7 1 22.69 41.99 20.38 o 10 7 1 13.39 7.91 24.72 o 11 7 1 31.47 -3.80 26.62 o 12 7 1 16.93 -19.04 33.95 o -11 8 1 120.08 88.13 32.46 o -10 8 1 14.17 50.59 37.05 o -9 8 1 33.40 18.17 30.06 o -8 8 1 61.80 63.34 21.15 o -7 8 1 143.01 168.63 22.73 o -6 8 1 71.15 44.03 17.18 o -5 8 1 238.02 236.61 27.46 o -4 8 1 275.05 274.81 20.72 o -3 8 1 999.79 955.56 32.37 o -2 8 1 52.65 43.72 17.61 o -1 8 1 787.78 724.74 39.78 o 0 8 1 93.92 114.41 19.27 o 1 8 1 313.03 290.94 23.03 o 2 8 1 525.98 576.31 29.98 o 3 8 1 62.28 86.81 15.11 o 4 8 1 178.76 181.73 18.19 o 5 8 1 191.83 171.83 18.92 o 6 8 1 46.26 58.04 16.37 o 7 8 1 17.96 26.25 18.53 o 8 8 1 62.65 45.38 19.48 o 9 8 1 10.53 -11.04 18.65 o 10 8 1 17.55 32.87 25.99 o 11 8 1 150.82 149.86 34.47 o -10 9 1 0.87 -43.72 34.51 o -9 9 1 18.68 73.13 62.09 o -8 9 1 50.23 55.12 24.59 o -7 9 1 1.77 3.15 17.33 o -6 9 1 40.32 46.30 18.94 o -5 9 1 269.25 267.65 22.43 o -4 9 1 67.62 70.03 17.86 o -3 9 1 147.31 154.38 20.19 o -2 9 1 128.79 157.32 19.34 o -1 9 1 149.80 179.90 20.43 o 0 9 1 21.58 12.76 14.41 o 1 9 1 154.61 169.30 19.98 o 2 9 1 231.49 230.47 21.94 o 3 9 1 20.19 31.96 14.96 o 4 9 1 592.61 571.66 32.19 o 5 9 1 172.34 149.11 21.58 o 6 9 1 260.12 284.72 37.77 o 7 9 1 152.00 159.62 26.18 o 8 9 1 61.43 14.35 19.17 o 9 9 1 8.38 9.28 21.10 o 10 9 1 3.10 -4.75 31.23 o -8 10 1 496.36 514.02 54.47 o -7 10 1 236.78 254.35 32.52 o -6 10 1 160.53 211.86 63.36 o -5 10 1 158.99 152.23 26.18 o -4 10 1 111.24 125.84 25.46 o -3 10 1 61.48 75.16 22.64 o -2 10 1 90.51 71.98 22.54 o -1 10 1 137.77 136.50 25.08 o 0 10 1 57.29 55.89 25.65 o 1 10 1 75.03 64.90 22.61 o 2 10 1 91.31 79.10 24.58 o 3 10 1 184.23 209.25 34.31 o 4 10 1 6.67 -18.14 18.72 o 5 10 1 19.18 -16.81 22.26 o 6 10 1 172.14 197.49 29.17 o 7 10 1 38.05 23.48 28.48 o 8 10 1 44.46 35.68 46.75 o -7 11 1 7.41 11.93 28.88 o -6 11 1 9.93 35.31 29.15 o -5 11 1 69.93 25.43 32.32 o -4 11 1 25.81 17.44 28.11 o -3 11 1 373.78 265.04 104.77 o -2 11 1 159.04 207.55 37.52 o -1 11 1 105.12 74.55 32.11 o 0 11 1 134.68 81.86 32.04 o 1 11 1 45.66 54.67 31.06 o 2 11 1 62.30 81.63 36.72 o 3 11 1 3.82 13.13 24.97 o 4 11 1 241.63 236.88 42.61 o 5 11 1 1.76 -19.90 26.98 o 6 11 1 61.96 71.92 33.04 o 7 11 1 43.58 18.62 50.69 o -4 12 1 169.15 176.14 40.44 o -3 12 1 95.62 26.50 53.22 o -2 12 1 14.57 31.10 32.47 o -1 12 1 4.37 -10.15 28.98 o 0 12 1 50.92 17.83 33.43 o 1 12 1 100.31 67.49 50.73 o 2 12 1 145.96 194.70 44.12 o 3 12 1 263.31 267.62 80.43 o 4 12 1 5.94 -42.40 28.27 o -14 0 2 2.67 -0.62 34.07 o -13 0 2 95.11 69.84 87.33 o -12 0 2 192.33 206.44 40.30 o -11 0 2 0.62 -8.45 25.65 o -10 0 2 374.18 359.74 79.27 o -9 0 2 2171.28 2175.87 84.84 o -8 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