#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/22/62/2226252.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_2226252_Fobs loop_ _publ_author_name 'Shawish, Hana Bashir' 'Maah, M. Jamil' 'Ng, Seik Weng' _publ_section_title ; 1-(2,3,4-Trihydroxybenzylidene)thiosemicarbazide ; _journal_coeditor_code PK2242 _journal_issue 6 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o1278 _journal_volume 66 _journal_year 2010 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 68.969 _cell_angle_beta 87.487 _cell_angle_gamma 77.161 _cell_length_a 10.3121 _cell_length_b 11.8797 _cell_length_c 12.4037 _exptl_crystal_F_000 708.00 _reflns_d_resolution_high 0.7696 _[local]_cod_data_source_file pk2242Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 307.31 _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' 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 0 241.49 224.80 6.65 o 2 0 0 331.04 283.00 11.29 o 3 0 0 94436.77 92538.30 1103.46 o 4 0 0 4121.55 3848.25 84.76 o 5 0 0 1741.30 1711.23 55.18 o 6 0 0 139.95 181.15 15.92 o 7 0 0 2254.36 2279.61 50.90 o 8 0 0 2257.17 2283.07 54.12 o 9 0 0 1828.26 1860.56 51.50 o 10 0 0 265.18 282.69 26.66 o 11 0 0 741.96 796.60 56.83 o 12 0 0 131.88 157.22 96.83 o 13 0 0 22.36 46.79 22.77 o -12 1 0 75.01 44.03 29.39 o -11 1 0 60.74 51.89 18.51 o -10 1 0 600.55 675.49 34.92 o -9 1 0 315.39 283.75 24.41 o -8 1 0 2363.84 2338.95 55.53 o -7 1 0 518.69 551.17 26.15 o -6 1 0 13429.71 13397.15 181.18 o -5 1 0 10979.19 10713.16 173.04 o -4 1 0 14.99 22.87 5.48 o -3 1 0 64901.04 64335.18 592.56 o -2 1 0 3256.08 3076.99 33.46 o -1 1 0 425.67 348.69 7.84 o 0 1 0 1758.70 1640.60 29.38 o 1 1 0 63.16 61.04 6.56 o 2 1 0 165.62 168.35 9.69 o 3 1 0 52505.11 53168.15 487.96 o 4 1 0 382.93 343.66 11.88 o 5 1 0 570.33 534.76 10.61 o 6 1 0 11556.52 11696.88 159.63 o 7 1 0 20.89 34.69 11.23 o 8 1 0 241.47 254.65 21.63 o 9 1 0 75.64 128.02 26.43 o 10 1 0 383.14 355.77 40.45 o 11 1 0 99.75 87.35 25.16 o 12 1 0 804.78 696.06 39.85 o 13 1 0 213.33 213.51 28.82 o -12 2 0 117.45 122.25 24.21 o -11 2 0 560.30 533.79 39.02 o -10 2 0 331.98 316.02 27.86 o -9 2 0 1196.67 1212.29 45.16 o -8 2 0 183.55 163.56 19.01 o -7 2 0 14.19 12.00 27.45 o -6 2 0 3647.87 3563.64 43.57 o -5 2 0 9137.06 9277.57 96.33 o -4 2 0 0.02 -0.39 3.83 o -3 2 0 990.11 885.22 15.86 o -2 2 0 56542.60 57448.72 565.14 o -1 2 0 2383.53 2230.19 37.41 o 0 2 0 3473.19 3449.54 80.80 o 1 2 0 12939.00 12940.78 284.83 o 2 2 0 944.49 971.23 26.24 o 3 2 0 882.46 894.11 25.30 o 4 2 0 77.42 89.48 6.16 o 5 2 0 176.11 166.63 8.27 o 6 2 0 10660.62 10797.26 151.05 o 7 2 0 592.07 640.87 14.38 o 8 2 0 936.83 979.34 36.20 o 9 2 0 4373.08 4578.75 89.91 o 10 2 0 357.25 379.86 29.81 o 11 2 0 610.59 622.22 52.69 o 12 2 0 37.24 56.94 22.37 o 13 2 0 2.87 4.19 27.95 o -12 3 0 25.47 6.45 18.25 o -11 3 0 0.95 11.13 15.95 o -10 3 0 659.51 630.10 35.34 o -9 3 0 64.68 68.56 16.25 o -8 3 0 1382.49 1400.45 75.45 o -7 3 0 395.69 375.24 24.67 o -6 3 0 6.86 9.36 4.95 o -5 3 0 4320.11 4541.15 54.87 o -4 3 0 2380.93 2147.03 45.61 o -3 3 0 1074.53 1015.59 21.27 o -2 3 0 364.50 312.52 10.99 o -1 3 0 3978.47 3750.47 73.23 o 0 3 0 612.17 618.06 13.35 o 1 3 0 10657.08 11564.18 198.68 o 2 3 0 584.01 547.10 16.79 o 3 3 0 352.11 332.24 14.12 o 4 3 0 77.83 65.10 6.15 o 5 3 0 1512.88 1527.77 24.95 o 6 3 0 36.58 53.85 6.49 o 7 3 0 2130.24 2172.34 33.27 o 8 3 0 352.80 368.93 25.98 o 9 3 0 726.38 723.75 33.88 o 10 3 0 145.03 128.96 20.21 o 11 3 0 0.03 -7.59 14.62 o 12 3 0 777.10 877.83 116.48 o 13 3 0 54.78 131.09 62.20 o -11 4 0 300.97 252.56 29.04 o -10 4 0 10.60 23.57 24.68 o -9 4 0 3.18 21.76 13.28 o -8 4 0 1160.57 1173.92 81.17 o -7 4 0 3920.24 4009.87 104.88 o -6 4 0 81.90 64.54 12.97 o -5 4 0 905.49 906.77 20.73 o -4 4 0 5757.23 6099.32 83.57 o -3 4 0 62.96 85.13 7.71 o -2 4 0 1090.04 1044.54 20.03 o -1 4 0 1150.20 951.17 37.54 o 0 4 0 1121.08 1052.18 22.05 o 1 4 0 10468.24 10970.40 173.07 o 2 4 0 5337.17 5241.46 73.07 o 3 4 0 1906.96 1864.21 26.03 o 4 4 0 12234.24 12870.21 166.58 o 5 4 0 45.09 38.83 6.17 o 6 4 0 636.24 681.31 17.61 o 7 4 0 913.40 991.98 22.26 o 8 4 0 238.36 255.86 22.29 o 9 4 0 177.92 190.99 21.68 o 10 4 0 316.11 341.00 28.86 o 11 4 0 123.44 140.12 22.39 o 12 4 0 161.19 185.16 39.26 o 13 4 0 124.76 161.52 39.64 o -11 5 0 261.49 239.00 41.93 o -10 5 0 604.65 555.32 66.47 o -9 5 0 17.25 19.93 14.01 o -8 5 0 143.42 134.40 19.46 o -7 5 0 223.28 230.21 21.60 o -6 5 0 616.94 572.79 27.88 o -5 5 0 2.19 -0.05 5.97 o -4 5 0 2701.59 2704.59 45.17 o -3 5 0 35.92 34.32 6.53 o -2 5 0 32.24 34.61 6.32 o -1 5 0 4962.93 5384.64 62.44 o 0 5 0 228.14 229.88 13.18 o 1 5 0 239.95 259.06 9.94 o 2 5 0 1812.44 1814.31 61.52 o 3 5 0 2.89 13.50 7.41 o 4 5 0 1398.25 1333.36 22.39 o 5 5 0 6094.40 6500.48 121.64 o 6 5 0 2.36 12.02 6.17 o 7 5 0 2030.84 2051.68 34.77 o 8 5 0 659.11 689.98 20.48 o 9 5 0 16.86 17.57 13.54 o 10 5 0 418.01 477.16 53.29 o 11 5 0 0.85 -29.79 19.86 o 12 5 0 0.02 -10.19 22.82 o 13 5 0 0.00 -26.59 26.38 o -10 6 0 64.80 5.47 22.71 o -9 6 0 420.21 315.75 59.28 o -8 6 0 34.20 17.00 14.09 o -7 6 0 24.67 25.11 23.48 o -6 6 0 132.11 139.42 17.70 o -5 6 0 60.75 49.91 8.91 o -4 6 0 88.67 80.98 9.64 o -3 6 0 610.03 513.74 17.58 o -2 6 0 32.58 18.46 6.32 o -1 6 0 6459.80 6796.70 77.93 o 0 6 0 346.54 322.09 13.12 o 1 6 0 283.73 275.97 11.28 o 2 6 0 11838.74 13670.95 173.45 o 3 6 0 89.81 92.33 11.81 o 4 6 0 681.26 721.48 24.64 o 5 6 0 732.13 946.58 19.85 o 6 6 0 719.12 749.00 25.78 o 7 6 0 552.32 544.75 23.41 o 8 6 0 473.24 479.37 22.66 o 9 6 0 477.48 475.82 51.69 o 10 6 0 193.57 256.00 42.47 o 11 6 0 70.22 58.95 29.64 o 12 6 0 12.91 -3.05 26.08 o 13 6 0 0.14 -14.67 26.90 o -9 7 0 235.85 239.74 41.15 o -8 7 0 287.34 265.65 31.61 o -7 7 0 3.13 4.87 12.66 o -6 7 0 53.04 71.53 15.00 o -5 7 0 1.24 5.86 7.32 o -4 7 0 275.97 287.92 25.15 o -3 7 0 1.10 12.00 7.52 o -2 7 0 72.48 72.04 20.54 o -1 7 0 347.22 459.44 16.77 o 0 7 0 734.41 602.94 18.18 o 1 7 0 4.72 -5.07 4.79 o 2 7 0 107.86 94.83 12.75 o 3 7 0 24.38 43.14 11.02 o 4 7 0 73.71 52.65 11.72 o 5 7 0 844.69 870.28 29.71 o 6 7 0 434.28 418.61 40.06 o 7 7 0 325.11 370.85 45.47 o 8 7 0 9.75 15.19 18.72 o 9 7 0 0.36 27.47 23.83 o 10 7 0 577.98 551.96 59.73 o 11 7 0 190.23 185.48 42.22 o 12 7 0 137.09 166.00 42.72 o -9 8 0 0.64 -23.78 20.04 o -8 8 0 142.04 149.68 34.45 o -7 8 0 39.57 55.10 16.09 o -6 8 0 0.06 1.81 11.87 o -5 8 0 613.03 632.53 22.73 o -4 8 0 128.06 138.25 13.29 o -3 8 0 150.32 165.20 13.79 o -2 8 0 24.40 36.37 8.84 o -1 8 0 75.70 108.12 13.06 o 0 8 0 0.12 13.64 6.76 o 1 8 0 12.72 13.43 6.44 o 2 8 0 162.07 145.61 16.02 o 3 8 0 951.92 829.51 50.01 o 4 8 0 95.43 104.24 15.06 o 5 8 0 369.12 406.65 23.53 o 6 8 0 174.09 180.95 18.06 o 7 8 0 15.82 21.38 11.33 o 8 8 0 261.73 217.05 23.64 o 9 8 0 243.09 236.17 42.66 o 10 8 0 15.28 -30.68 24.79 o 11 8 0 8.46 -16.74 27.24 o 12 8 0 49.47 29.47 34.32 o -8 9 0 13.74 38.41 27.08 o -7 9 0 8.62 -9.54 13.18 o -6 9 0 0.11 -16.93 12.13 o -5 9 0 460.53 474.01 22.26 o -4 9 0 63.81 76.50 11.50 o -3 9 0 11.55 3.14 12.81 o -2 9 0 996.51 933.17 26.67 o -1 9 0 152.87 128.72 12.50 o 0 9 0 33.60 20.37 8.09 o 1 9 0 5.78 23.53 13.76 o 2 9 0 33.27 47.03 27.22 o 3 9 0 410.25 343.98 50.23 o 4 9 0 66.86 77.46 14.38 o 5 9 0 47.56 40.75 13.20 o 6 9 0 1254.03 1228.26 39.58 o 7 9 0 325.57 268.94 22.78 o 8 9 0 104.34 75.12 24.93 o 9 9 0 282.37 352.43 27.26 o 10 9 0 406.92 395.37 57.65 o 11 9 0 23.87 53.41 33.47 o 12 9 0 85.67 73.12 40.73 o -7 10 0 75.20 81.26 30.65 o -6 10 0 197.00 164.77 51.72 o -5 10 0 81.75 91.73 18.27 o -4 10 0 0.22 -0.58 8.98 o -3 10 0 321.40 314.83 19.91 o -2 10 0 1159.67 1079.92 30.03 o -1 10 0 54.90 52.15 13.61 o 0 10 0 343.72 329.95 24.27 o 1 10 0 1461.31 1352.84 44.27 o 2 10 0 362.63 351.58 39.92 o 3 10 0 56.44 24.50 12.01 o 4 10 0 48.28 13.35 21.73 o 5 10 0 118.65 109.40 17.55 o 6 10 0 194.58 139.97 19.16 o 7 10 0 927.04 875.68 45.74 o 8 10 0 52.87 58.68 15.85 o 9 10 0 702.63 533.99 120.92 o 10 10 0 39.67 25.03 32.73 o 11 10 0 100.63 115.30 43.97 o -6 11 0 0.03 2.69 23.96 o -5 11 0 69.18 71.05 34.23 o -4 11 0 235.92 233.28 23.04 o -3 11 0 51.14 96.28 16.51 o -2 11 0 132.95 153.08 19.27 o -1 11 0 0.43 0.70 12.16 o 0 11 0 120.47 117.46 17.60 o 1 11 0 2629.55 2360.07 59.01 o 2 11 0 8.50 18.43 12.16 o 3 11 0 274.81 267.89 23.75 o 4 11 0 4047.84 3918.74 173.20 o 5 11 0 279.39 245.64 24.01 o 6 11 0 157.56 186.18 22.43 o 7 11 0 584.11 644.33 33.97 o 8 11 0 34.22 42.25 26.70 o 9 11 0 5.63 -5.23 13.06 o 10 11 0 103.80 71.67 44.68 o -4 12 0 366.80 406.66 30.38 o -3 12 0 14.08 17.99 15.41 o -2 12 0 544.30 564.56 32.18 o -1 12 0 198.55 202.25 22.64 o 0 12 0 102.03 79.61 17.84 o 1 12 0 253.31 241.32 24.56 o 2 12 0 49.00 40.65 14.98 o 3 12 0 26.25 28.21 13.89 o 4 12 0 216.53 174.41 22.36 o 5 12 0 0.50 12.68 13.40 o 6 12 0 37.19 45.52 23.18 o 7 12 0 941.86 921.94 41.30 o 8 12 0 474.38 463.76 32.21 o 9 12 0 49.36 28.67 17.80 o -2 13 0 83.06 101.34 19.96 o -1 13 0 1230.26 1301.92 75.82 o 0 13 0 12.85 34.10 15.81 o 1 13 0 0.00 4.96 14.56 o 2 13 0 455.62 447.80 32.55 o 3 13 0 204.63 213.52 24.11 o 4 13 0 0.04 -8.11 19.04 o 5 13 0 98.43 125.39 22.26 o 6 13 0 33.87 32.99 34.86 o 7 13 0 230.43 263.69 28.17 o 8 13 0 257.34 219.14 27.69 o 0 14 0 42.68 34.70 30.35 o 1 14 0 9.71 6.44 16.39 o 2 14 0 1146.14 1183.52 48.44 o 3 14 0 2.33 3.55 20.94 o 4 14 0 0.12 -10.71 14.12 o 5 14 0 590.39 628.70 38.22 o -3 -14 1 0.00 -15.52 15.01 o -2 -14 1 271.26 287.64 29.93 o -7 -13 1 208.82 192.27 43.90 o -6 -13 1 97.74 88.70 40.60 o -5 -13 1 2.55 -15.38 19.72 o -4 -13 1 1528.87 1472.93 51.90 o -3 -13 1 49.52 59.32 18.42 o -2 -13 1 98.73 107.94 21.12 o -1 -13 1 846.93 610.26 44.53 o 0 -13 1 11.57 39.48 17.39 o 1 -13 1 325.43 308.11 28.90 o 2 -13 1 83.54 88.16 19.83 o -9 -12 1 374.08 355.34 31.84 o -8 -12 1 65.16 47.43 28.14 o -7 -12 1 679.42 629.57 64.17 o -6 -12 1 96.26 87.53 19.14 o -5 -12 1 70.99 82.10 28.74 o -4 -12 1 51.85 22.71 16.09 o -3 -12 1 81.19 65.33 17.08 o -2 -12 1 25.93 30.73 16.22 o -1 -12 1 692.93 648.65 58.82 o 0 -12 1 51.82 68.37 16.42 o 1 -12 1 8.29 28.20 27.03 o 2 -12 1 1032.71 1136.42 43.41 o 3 -12 1 1.97 33.95 18.48 o 4 -12 1 165.32 178.86 36.62 o -10 -11 1 183.10 155.87 48.41 o -9 -11 1 467.56 478.40 55.52 o -8 -11 1 73.55 58.23 21.86 o -7 -11 1 29.52 36.99 20.51 o -6 -11 1 830.06 805.78 37.94 o -5 -11 1 1.76 8.10 13.59 o -4 -11 1 138.38 129.17 20.41 o -3 -11 1 124.49 87.02 23.65 o -2 -11 1 0.57 7.28 12.22 o -1 -11 1 91.27 70.00 19.72 o 0 -11 1 20.18 7.81 29.42 o 1 -11 1 1.16 -4.84 11.85 o 2 -11 1 168.39 173.71 21.33 o 3 -11 1 39.62 20.79 13.70 o 4 -11 1 6.34 11.70 13.24 o 5 -11 1 501.10 645.82 53.81 o -11 -10 1 0.67 -6.87 34.71 o -10 -10 1 59.91 17.35 34.43 o -9 -10 1 50.25 33.78 16.26 o -8 -10 1 18.47 8.64 13.32 o -7 -10 1 60.91 33.74 24.21 o -6 -10 1 487.91 531.80 39.99 o -5 -10 1 0.01 -15.13 11.30 o -4 -10 1 0.20 -0.66 18.23 o -3 -10 1 1551.04 1603.85 47.48 o -2 -10 1 2.20 5.75 12.74 o -1 -10 1 122.93 119.75 17.45 o 0 -10 1 557.20 500.28 27.72 o 1 -10 1 3.76 2.64 10.14 o 2 -10 1 184.24 215.03 29.42 o 3 -10 1 135.62 145.92 15.60 o 4 -10 1 2.12 2.70 9.45 o 5 -10 1 7.79 21.77 22.48 o 6 -10 1 157.21 156.94 23.15 o -11 -9 1 355.92 416.83 62.95 o -10 -9 1 4.25 3.56 29.15 o -9 -9 1 16.90 5.03 18.81 o -8 -9 1 126.65 129.96 18.64 o -7 -9 1 152.27 148.07 19.00 o -6 -9 1 58.36 50.97 29.96 o -5 -9 1 13.68 12.37 11.48 o -4 -9 1 169.31 160.56 42.03 o -3 -9 1 124.12 151.05 32.93 o -2 -9 1 0.87 2.23 10.67 o -1 -9 1 37.47 12.07 20.61 o 0 -9 1 893.01 932.83 34.51 o 1 -9 1 18.78 20.44 8.88 o 2 -9 1 1.29 -11.05 7.37 o 3 -9 1 362.31 349.83 39.12 o 4 -9 1 0.10 3.95 8.67 o 5 -9 1 20.28 5.58 18.95 o 6 -9 1 12.62 -3.98 13.47 o 7 -9 1 7.57 4.38 21.60 o 8 -9 1 35.81 37.92 26.87 o -12 -8 1 91.37 52.51 39.31 o -11 -8 1 30.47 55.20 36.18 o -10 -8 1 66.79 37.63 32.50 o -9 -8 1 38.22 59.19 31.83 o -8 -8 1 511.80 481.77 54.88 o -7 -8 1 2.36 -1.19 10.49 o -6 -8 1 1.45 0.10 10.08 o -5 -8 1 271.64 234.35 27.43 o -4 -8 1 35.44 47.52 12.41 o -3 -8 1 14.74 11.41 9.51 o -2 -8 1 23.10 36.17 11.61 o -1 -8 1 22.96 33.03 13.22 o 0 -8 1 35.00 38.09 8.38 o 1 -8 1 4.01 -4.03 6.89 o 2 -8 1 35.89 26.08 8.58 o 3 -8 1 582.65 650.17 23.41 o 4 -8 1 282.31 313.88 18.74 o 5 -8 1 135.02 118.03 16.28 o 6 -8 1 455.05 475.22 39.77 o 7 -8 1 256.33 235.61 25.25 o 8 -8 1 127.41 138.56 25.43 o -12 -7 1 65.21 42.66 33.28 o -11 -7 1 0.05 -23.78 25.99 o -10 -7 1 208.14 218.24 43.10 o -9 -7 1 248.08 241.80 43.24 o -8 -7 1 76.28 93.14 14.64 o -7 -7 1 538.01 508.47 25.06 o -6 -7 1 65.81 81.65 13.79 o -5 -7 1 579.53 591.97 26.72 o -4 -7 1 74.32 73.81 12.57 o -3 -7 1 0.41 6.29 8.94 o -2 -7 1 422.09 444.03 21.90 o -1 -7 1 96.45 109.98 9.60 o 0 -7 1 17.94 11.43 6.39 o 1 -7 1 111.56 128.66 11.15 o 2 -7 1 432.39 402.60 30.08 o 3 -7 1 75.91 71.01 12.84 o 4 -7 1 346.02 348.74 17.49 o 5 -7 1 229.33 227.10 15.62 o 6 -7 1 392.86 411.82 43.87 o 7 -7 1 1.74 6.00 12.70 o 8 -7 1 8.53 6.33 13.94 o 9 -7 1 374.19 415.56 34.44 o -12 -6 1 80.60 98.61 35.53 o -11 -6 1 13.67 44.32 30.51 o -10 -6 1 146.86 124.55 35.95 o -9 -6 1 195.51 185.98 37.10 o -8 -6 1 32.29 39.31 11.00 o -7 -6 1 239.25 244.02 18.81 o -6 -6 1 686.72 670.86 19.65 o -5 -6 1 128.64 131.33 9.74 o -4 -6 1 1185.87 1206.69 22.52 o -3 -6 1 152.08 158.48 9.07 o -2 -6 1 324.95 298.29 11.90 o -1 -6 1 57.73 57.49 7.11 o 0 -6 1 72.99 86.77 12.50 o 1 -6 1 571.89 578.35 18.00 o 2 -6 1 1547.95 1422.89 28.10 o 3 -6 1 0.58 -0.56 6.22 o 4 -6 1 10.32 20.65 7.69 o 5 -6 1 552.90 568.43 25.62 o 6 -6 1 78.09 81.29 15.08 o 7 -6 1 358.44 377.51 42.76 o 8 -6 1 7.51 9.44 22.56 o 9 -6 1 424.63 539.22 35.84 o 10 -6 1 129.12 103.33 21.68 o -13 -5 1 52.49 17.70 31.21 o -12 -5 1 199.79 163.35 39.44 o -11 -5 1 76.65 83.56 31.46 o -10 -5 1 446.00 501.28 55.21 o -9 -5 1 179.86 163.78 20.83 o -8 -5 1 60.75 54.52 9.42 o -7 -5 1 511.71 487.13 17.79 o -6 -5 1 142.93 146.65 10.99 o -5 -5 1 682.47 679.83 32.24 o -4 -5 1 742.83 745.52 17.61 o -3 -5 1 1156.62 1063.27 33.27 o -2 -5 1 2503.73 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