#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2008030.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_2008030_Fobs loop_ _publ_author_name 'Ferguson, G.' 'Low, J. N.' 'Penner, G. H.' 'Wardell, J. L.' _publ_section_title ; 2,4,6-Halogeno-Aniline Derivatives ; _journal_issue 12 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first 1974 _journal_page_last 1977 _journal_volume 54 _journal_year 1998 _space_group_IT_number 19 _symmetry_space_group_name_Hall 'P 2ac 2ab' _symmetry_space_group_name_H-M 'P 21 21 21' _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _cell_length_a 4.1787 _cell_length_b 13.2447 _cell_length_c 14.8557 _exptl_crystal_F_000 536.00 _reflns_d_resolution_high 0.7699 _[local]_cod_data_source_file sk12219805sup2.hkl _[local]_cod_data_source_block 9805 #BEGIN Tags that were not found in dictionaries: _shelx_title ' 9805' _shelx_refln_list_code 4 _shelx_f_calc_maximum 196.31 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' 'x+1/2, -y+1/2, -z' '-x, y+1/2, -z+1/2' '-x+1/2, -y, 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 0 552.50 617.03 67.99 o 4 0 0 22.10 0.98 154.92 o 1 1 0 4756.02 4273.32 38.11 o 2 1 0 2394.48 2170.98 42.38 o 3 1 0 571.28 565.19 48.65 o 4 1 0 186.61 168.02 68.25 o 5 1 0 63.09 169.35 103.66 o 0 2 0 1055.61 1029.06 21.85 o 1 2 0 15375.90 13588.98 77.43 o 2 2 0 954.16 930.40 35.21 o 3 2 0 39.21 104.62 48.00 o 4 2 0 474.08 516.20 65.65 o 5 2 0 31.36 138.44 89.02 o 1 3 0 20847.18 18119.87 92.90 o 2 3 0 662.89 669.04 35.37 o 3 3 0 330.94 320.93 48.43 o 4 3 0 1.07 45.97 74.37 o 5 3 0 20.31 1.37 102.96 o 0 4 0 882.62 942.00 33.06 o 1 4 0 11.73 0.34 26.00 o 2 4 0 5447.68 5154.44 60.90 o 3 4 0 685.37 772.29 52.31 o 4 4 0 8.10 1.06 76.55 o 5 4 0 2.27 1.41 103.05 o 1 5 0 175.32 190.75 25.26 o 2 5 0 1467.32 1396.38 43.60 o 3 5 0 330.95 291.51 51.79 o 4 5 0 185.99 213.55 66.29 o 5 5 0 14.83 108.72 94.42 o 0 6 0 7119.80 6922.29 75.76 o 1 6 0 998.45 1030.02 35.10 o 2 6 0 1072.74 997.82 44.38 o 3 6 0 950.80 995.36 60.04 o 4 6 0 61.05 115.98 82.42 o 5 6 0 5.31 41.55 109.26 o 1 7 0 479.96 453.14 35.20 o 2 7 0 776.21 660.79 46.92 o 3 7 0 32.66 52.28 56.58 o 4 7 0 7.96 1.18 85.69 o 0 8 0 57.46 24.46 59.14 o 1 8 0 44.30 16.94 44.59 o 2 8 0 63.11 104.51 47.31 o 3 8 0 483.41 528.26 59.57 o 4 8 0 213.47 252.00 74.57 o 1 9 0 746.71 843.96 44.93 o 2 9 0 296.93 351.19 50.00 o 3 9 0 2.77 1.03 63.17 o 4 9 0 26.28 1.31 95.16 o 0 10 0 881.45 953.79 71.87 o 1 10 0 311.82 219.82 53.19 o 2 10 0 237.24 228.98 53.47 o 3 10 0 145.80 139.90 70.99 o 4 10 0 24.43 1.39 100.26 o 1 11 0 14.04 0.86 62.09 o 2 11 0 192.37 194.08 62.04 o 3 11 0 7.02 115.99 81.28 o 4 11 0 15.26 1.46 103.11 o 0 12 0 1.80 0.92 92.32 o 1 12 0 482.58 412.69 58.46 o 2 12 0 111.75 133.93 67.88 o 3 12 0 0.11 27.57 87.24 o 1 13 0 191.63 249.81 61.58 o 2 13 0 10.29 171.43 71.36 o 3 13 0 4.65 40.05 96.42 o 0 14 0 1741.72 1632.45 105.68 o 1 14 0 7.32 62.73 72.18 o 2 14 0 13.51 1.29 90.81 o 3 14 0 58.19 53.53 103.30 o 1 15 0 27.27 139.45 79.69 o 2 15 0 25.69 1.40 98.94 o 0 16 0 19.07 54.52 137.60 o 1 16 0 75.80 129.73 100.89 o 1 0 1 222.27 220.77 18.62 o 2 0 1 1763.11 1541.89 37.94 o 3 0 1 793.51 737.35 49.35 o 4 0 1 5.45 5.36 72.14 o 5 0 1 10.99 226.25 87.40 o -5 1 1 3.95 100.10 74.80 o -4 1 1 211.29 331.64 57.55 o -3 1 1 985.43 953.46 47.96 o -2 1 1 2447.80 1932.02 40.52 o -1 1 1 227.81 184.01 18.23 o 0 1 1 812.74 972.45 13.62 o 1 1 1 245.28 291.69 41.04 o 2 1 1 2461.13 2605.90 68.69 o 3 1 1 980.50 1201.55 83.50 o 4 1 1 212.86 250.78 105.08 o 5 1 1 4.04 67.80 143.20 o -5 2 1 34.71 89.33 98.56 o -4 2 1 270.84 297.67 60.49 o -3 2 1 233.83 194.07 44.23 o -2 2 1 2101.17 1763.27 39.97 o -1 2 1 2700.77 2323.14 29.65 o 0 2 1 849.50 996.15 16.80 o 1 2 1 2689.03 2555.66 39.20 o 2 2 1 2108.03 1987.52 50.81 o 3 2 1 233.64 295.11 57.91 o 4 2 1 269.53 403.33 74.66 o 5 2 1 34.42 1.36 119.87 o -5 3 1 15.97 1.39 98.63 o -4 3 1 28.75 1.03 71.37 o -3 3 1 685.95 614.92 48.35 o -2 3 1 1634.96 1521.23 38.48 o -1 3 1 2380.64 2075.42 30.35 o 0 3 1 267.32 294.76 18.53 o 1 3 1 2381.15 2216.71 36.79 o 2 3 1 1631.09 1629.90 45.92 o 3 3 1 686.69 767.15 58.08 o 4 3 1 29.04 12.33 83.29 o 5 3 1 16.33 199.79 111.19 o -5 4 1 29.39 120.57 89.80 o -4 4 1 39.54 78.29 65.00 o -3 4 1 665.70 692.30 49.74 o -2 4 1 663.87 604.75 35.30 o -1 4 1 7602.95 6966.27 51.36 o 0 4 1 7704.48 7999.91 52.06 o 1 4 1 7622.18 7108.31 57.11 o 2 4 1 674.16 713.04 39.75 o 3 4 1 666.63 748.00 56.85 o 4 4 1 39.60 55.97 84.68 o 5 4 1 29.19 1.41 112.56 o -5 5 1 15.05 1.45 104.34 o -4 5 1 168.00 91.88 70.76 o -3 5 1 110.06 114.84 52.02 o -2 5 1 700.78 749.47 37.92 o -1 5 1 6102.74 5936.62 51.51 o 0 5 1 280.35 268.58 22.89 o 1 5 1 6114.19 6051.52 56.29 o 2 5 1 697.84 686.51 42.14 o 3 5 1 108.92 158.33 57.25 o 4 5 1 167.95 188.03 76.56 o 5 5 1 14.91 1.45 114.27 o -5 6 1 14.44 1.48 108.18 o -4 6 1 13.16 5.89 78.23 o -3 6 1 201.13 194.11 55.39 o -2 6 1 3110.09 2885.27 55.08 o -1 6 1 1510.78 1479.43 36.70 o 0 6 1 138.31 143.65 25.48 o 1 6 1 1504.53 1545.23 38.95 o 2 6 1 3127.80 3034.89 59.17 o 3 6 1 198.83 186.48 60.49 o 4 6 1 13.02 1.13 84.50 o 5 6 1 14.52 1.48 115.82 o -4 7 1 22.82 1.19 81.85 o -3 7 1 235.55 342.79 51.98 o -2 7 1 634.03 637.59 43.91 o -1 7 1 3491.62 3559.58 50.44 o 0 7 1 13101.54 13195.83 85.12 o 1 7 1 3487.65 3526.38 52.51 o 2 7 1 632.51 678.79 47.81 o 3 7 1 234.08 261.88 56.18 o 4 7 1 23.07 7.25 87.27 o -4 8 1 32.38 66.84 88.40 o -3 8 1 244.92 230.48 55.23 o -2 8 1 886.41 860.96 49.52 o -1 8 1 1838.24 1781.13 46.18 o 0 8 1 35.53 0.56 41.54 o 1 8 1 1839.72 1839.67 48.60 o 2 8 1 881.10 876.25 51.64 o 3 8 1 247.37 257.15 58.29 o 4 8 1 32.07 1.24 93.71 o -4 9 1 61.74 7.91 93.15 o -3 9 1 26.11 1.03 71.88 o -2 9 1 662.06 571.22 51.48 o -1 9 1 2223.29 2143.56 52.14 o 0 9 1 822.70 751.02 43.30 o 1 9 1 2223.61 2092.55 54.85 o 2 9 1 663.26 554.96 54.70 o 3 9 1 26.19 1.03 74.12 o 4 9 1 61.81 152.60 85.69 o -4 10 1 10.77 1.39 98.26 o -3 10 1 131.64 214.94 67.66 o -2 10 1 19.24 6.43 63.16 o -1 10 1 2527.90 2607.14 58.72 o 0 10 1 6462.54 6092.69 74.18 o 1 10 1 2528.13 2486.70 61.52 o 2 10 1 19.08 45.57 64.41 o 3 10 1 132.02 131.12 72.35 o 4 10 1 10.61 1.39 103.60 o -4 11 1 9.90 1.46 103.57 o -3 11 1 45.01 1.19 82.59 o -2 11 1 678.08 624.36 59.66 o -1 11 1 529.03 412.49 53.64 o 0 11 1 17.36 57.19 52.70 o 1 11 1 530.00 537.25 55.33 o 2 11 1 681.21 672.79 62.80 o 3 11 1 44.51 1.19 84.73 o 4 11 1 9.80 1.46 108.79 o -3 12 1 75.44 16.76 90.47 o -2 12 1 34.75 25.04 74.94 o -1 12 1 555.53 540.04 57.98 o 0 12 1 100.12 39.51 65.43 o 1 12 1 558.27 537.98 59.44 o 2 12 1 34.28 72.45 75.81 o 3 12 1 74.76 32.51 90.83 o -3 13 1 98.85 104.51 85.66 o -2 13 1 228.51 267.11 68.34 o -1 13 1 117.53 204.46 60.55 o 0 13 1 546.91 483.58 63.09 o 1 13 1 117.78 32.45 77.64 o 2 13 1 229.36 265.82 69.86 o 3 13 1 99.08 48.93 100.34 o -3 14 1 19.48 130.09 102.27 o -2 14 1 148.95 104.26 90.32 o -1 14 1 219.99 153.15 72.95 o 0 14 1 3.49 1.13 79.59 o 1 14 1 221.03 296.20 69.61 o 2 14 1 147.57 308.06 74.42 o 3 14 1 19.67 1.48 106.36 o -2 15 1 2.80 6.17 98.50 o -1 15 1 24.96 47.38 89.61 o 0 15 1 390.11 358.70 75.17 o 1 15 1 24.90 1.29 90.09 o 2 15 1 2.90 89.31 99.06 o -1 16 1 110.08 1.40 100.40 o 0 16 1 4.60 1.36 98.24 o 1 16 1 109.14 1.40 103.34 o 0 17 1 45.55 55.31 107.38 o 0 0 2 39.61 57.41 13.58 o 1 0 2 33947.25 26590.18 105.89 o 2 0 2 635.38 583.94 32.28 o 3 0 2 308.11 321.31 44.16 o 4 0 2 13.26 1.01 67.59 o 5 0 2 37.96 154.00 85.31 o -5 1 2 1.89 134.81 76.17 o -4 1 2 36.31 86.90 60.74 o -3 1 2 491.31 505.84 43.91 o -2 1 2 6162.39 4809.91 57.28 o -1 1 2 17599.69 13760.25 77.96 o 0 1 2 59.45 67.43 11.58 o 1 1 2 17571.40 18171.09 95.71 o 2 1 2 6149.80 6306.20 69.30 o 3 1 2 495.09 582.19 56.82 o 4 1 2 36.00 131.93 85.60 o 5 1 2 1.78 1.36 117.16 o -5 2 2 74.86 63.28 94.02 o -4 2 2 167.29 225.30 56.46 o -3 2 2 1267.91 1173.64 51.53 o -2 2 2 2437.48 1977.86 42.29 o -1 2 2 1707.75 1514.06 26.83 o 0 2 2 203.99 291.15 17.13 o 1 2 2 1729.37 1776.33 45.05 o 2 2 2 2417.68 2528.03 65.39 o 3 2 2 1265.57 1369.36 81.93 o 4 2 2 168.36 400.10 92.05 o 5 2 2 74.75 1.37 149.45 o -5 3 2 8.61 1.39 98.47 o -4 3 2 28.12 28.72 70.68 o -3 3 2 976.07 901.54 50.60 o -2 3 2 1262.50 1173.80 37.05 o -1 3 2 3943.63 3682.73 37.36 o 0 3 2 38538.85 38083.59 183.51 o 1 3 2 3944.00 3983.26 52.77 o 2 3 2 1269.72 1426.33 53.82 o 3 3 2 980.33 1052.13 71.96 o 4 3 2 28.44 1.03 102.85 o 5 3 2 8.91 1.39 138.59 o -5 4 2 10.91 115.99 100.11 o -4 4 2 84.75 71.83 59.36 o -3 4 2 299.10 288.36 45.96 o -2 4 2 988.00 887.65 36.71 o -1 4 2 1119.06 1077.37 27.35 o 0 4 2 402.29 474.06 22.80 o 1 4 2 1109.88 1109.22 36.18 o 2 4 2 978.35 942.91 47.10 o 3 4 2 300.19 403.98 61.58 o 4 4 2 85.26 22.51 96.21 o 5 4 2 10.88 68.64 125.30 o -5 5 2 9.82 85.43 102.07 o -4 5 2 307.95 408.00 64.61 o -3 5 2 283.01 333.11 47.57 o -2 5 2 636.08 656.06 36.52 o -1 5 2 4153.99 4000.81 44.22 o 0 5 2 2772.85 3212.81 38.10 o 1 5 2 4133.65 4010.76 52.49 o 2 5 2 630.71 534.22 45.60 o 3 5 2 279.80 220.07 65.97 o 4 5 2 308.63 475.61 83.21 o 5 5 2 9.88 26.07 122.73 o -5 6 2 19.03 1.50 106.25 o -4 6 2 20.04 1.14 77.02 o -3 6 2 24.94 0.86 59.71 o -2 6 2 705.50 634.39 40.32 o -1 6 2 4700.10 4579.18 50.19 o 0 6 2 5458.04 5859.23 51.73 o 1 6 2 4697.30 4494.33 57.09 o 2 6 2 704.27 752.93 47.14 o 3 6 2 25.12 0.86 70.03 o 4 6 2 19.81 1.14 89.51 o 5 6 2 19.11 1.50 122.86 o -4 7 2 1.94 1.19 81.43 o -3 7 2 584.47 617.46 55.70 o -2 7 2 449.43 373.17 41.19 o -1 7 2 67.02 92.74 33.43 o 0 7 2 0.53 0.50 37.58 o 1 7 2 67.58 41.46 39.79 o 2 7 2 445.54 485.89 47.37 o 3 7 2 583.34 643.70 62.71 o 4 7 2 2.02 99.65 91.40 o -4 8 2 44.31 1.25 87.77 o -3 8 2 163.62 111.43 59.98 o -2 8 2 286.61 291.49 43.94 o -1 8 2 265.57 293.56 36.35 o 0 8 2 570.95 582.43 38.08 o 1 8 2 268.27 265.66 42.03 o 2 8 2 284.81 367.31 49.48 o 3 8 2 163.70 153.06 60.33 o 4 8 2 44.54 133.17 95.64 o -4 9 2 29.91 30.86 91.27 o -3 9 2 121.65 89.71 71.95 o -2 9 2 1381.24 1386.39 56.34 o -1 9 2 508.80 549.63 41.89 o 0 9 2 7.30 0.66 47.55 o 1 9 2 508.07 457.08 47.66 o 2 9 2 1380.90 1412.55 61.33 o 3 9 2 121.87 124.63 70.04 o 4 9 2 29.51 75.04 97.51 o -4 10 2 5.00 1.40 96.07 o -3 10 2 8.16 1.12 74.58 o -2 10 2 36.91 16.49 60.61 o -1 10 2 24.14 49.15 53.79 o 0 10 2 9.50 0.75 54.93 o 1 10 2 23.05 14.44 60.93 o 2 10 2 37.99 120.55 67.41 o 3 10 2 7.82 1.12 81.26 o 4 10 2 4.96 91.24 103.88 o -4 11 2 6.06 1.47 102.72 o -3 11 2 405.91 340.93 77.86 o -2 11 2 23.14 124.63 66.93 o -1 11 2 462.79 488.35 51.97 o 0 11 2 48.31 78.77 54.50 o 1 11 2 460.98 439.99 57.38 o 2 11 2 23.45 92.97 64.42 o 3 11 2 404.65 362.93 72.72 o 4 11 2 6.03 1.47 110.14 o -3 12 2 40.98 1.29 90.19 o -2 12 2 48.03 1.09 74.52 o -1 12 2 82.60 80.02 65.65 o 0 12 2 5.24 0.93 66.34 o 1 12 2 83.76 13.02 70.83 o 2 12 2 48.85 1.09 78.74 o 3 12 2 41.54 114.49 93.20 o -3 13 2 3.74 1.39 96.50 o -2 13 2 331.68 280.22 67.80 o -1 13 2 63.62 44.59 65.93 o 0 13 2 67.46 94.30 73.16 o 1 13 2 64.51 100.27 70.35 o 2 13 2 330.99 211.38 78.79 o 3 13 2 3.74 169.24 101.96 o -3 14 2 3.18 1.50 104.46 o -2 14 2 89.05 198.08 78.73 o -1 14 2 257.10 319.07 67.84 o 0 14 2 7.75 1.14 81.23 o 1 14 2 257.05 262.85 69.60 o 2 14 2 88.81 1.30 96.56 o 3 14 2 3.13 32.93 106.16 o -2 15 2 76.43 1.41 98.57 o -1 15 2 396.70 517.54 74.39 o 0 15 2 32.89 40.67 91.35 o 1 15 2 397.11 454.06 78.69 o 2 15 2 76.01 1.41 101.69 o -1 16 2 134.26 82.85 88.77 o 0 16 2 1.31 6.63 98.96 o 1 16 2 135.03 157.53 93.37 o 0 17 2 428.77 373.98 92.89 o 1 0 3 830.82 898.85 24.10 o 2 0 3 384.15 356.63 30.75 o 3 0 3 1328.97 1423.57 52.84 o 4 0 3 0.00 1.02 69.99 o 5 0 3 5.23 65.44 94.56 o -5 1 3 18.56 46.22 83.67 o -4 1 3 51.57 34.14 68.68 o -3 1 3 538.37 488.67 45.38 o -2 1 3 2555.44 2137.67 43.00 o -1 1 3 13633.62 11229.38 73.47 o 0 1 3 1280.52 1575.15 20.72 o 1 1 3 13657.62 13808.44 83.54 o 2 1 3 2565.17 2640.00 49.27 o 3 1 3 538.59 545.28 54.35 o 4 1 3 51.37 24.83 79.09 o 5 1 3 18.14 1.37 107.87 o -5 2 3 1.46 1.39 94.86 o -4 2 3 289.33 378.13 58.79 o -3 2 3 598.37 510.79 46.77 o -2 2 3 765.72 659.76 32.93 o -1 2 3 1527.75 1401.15 26.77 o 0 2 3 1610.57 1754.08 26.11 o 1 2 3 1549.38 1651.05 39.48 o 2 2 3 753.74 765.06 48.89 o 3 2 3 599.86 627.73 69.72 o 4 2 3 289.58 419.65 84.56 o 5 2 3 1.47 1.39 136.71 o -5 3 3 25.09 1.41 95.76 o -4 3 3 132.16 175.83 63.59 o -3 3 3 205.62 240.32 44.21 o -2 3 3 3385.86 3025.78 50.40 o -1 3 3 746.28 702.30 24.27 o 0 3 3 2897.75 3354.47 35.14 o 1 3 3 739.25 846.82 39.47 o 2 3 3 3393.24 3720.75 70.83 o 3 3 3 207.94 301.39 70.10 o 4 3 3 130.65 147.31 107.19 o 5 3 3 24.94 80.02 141.23 o -5 4 3 6.17 172.53 87.93 o -4 4 3 56.69 76.52 72.52 o -3 4 3 679.68 744.74 49.81 o -2 4 3 1084.10 1013.42 38.44 o -1 4 3 295.68 323.05 23.03 o 0 4 3 29524.84 32868.27 125.76 o 1 4 3 290.93 298.98 39.48 o 2 4 3 1077.87 1113.04 59.15 o 3 4 3 682.17 715.99 75.98 o 4 4 3 57.34 1.08 108.83 o 5 4 3 6.19 1.44 144.45 o -5 5 3 11.13 108.15 99.60 o -4 5 3 80.89 1.12 76.84 o -3 5 3 485.65 491.91 50.33 o -2 5 3 1276.14 1244.88 41.69 o -1 5 3 2371.55 2346.29 38.27 o 0 5 3 220.86 243.28 25.84 o 1 5 3 2387.98 2592.43 51.44 o 2 5 3 1278.44 1279.84 56.87 o 3 5 3 487.61 525.09 70.55 o 4 5 3 80.76 84.75 105.86 o 5 5 3 11.06 1.47 138.42 o -5 6 3 2.36 32.49 104.46 o -4 6 3 41.21 58.25 77.55 o -3 6 3 259.28 228.66 50.02 o -2 6 3 1369.00 1284.73 45.98 o -1 6 3 1057.78 1100.80 34.77 o 0 6 3 31.60 42.18 30.53 o 1 6 3 1066.33 1084.90 45.36 o 2 6 3 1364.65 1422.92 57.65 o 3 6 3 259.96 301.37 65.45 o 4 6 3 41.71 68.18 99.44 o 5 6 3 2.34 1.51 133.09 o -4 7 3 131.92 199.79 73.88 o -3 7 3 152.98 194.50 51.17 o -2 7 3 313.80 322.64 39.92 o -1 7 3 5151.99 5128.17 57.22 o 0 7 3 5627.04 6082.08 60.23 o 1 7 3 5154.91 4969.20 67.01 o 2 7 3 316.99 210.82 56.61 o 3 7 3 152.32 125.29 77.72 o 4 7 3 131.45 16.22 100.83 o -4 8 3 90.18 65.57 87.17 o -3 8 3 167.34 95.17 67.58 o -2 8 3 834.01 769.18 48.79 o -1 8 3 635.14 713.01 38.51 o 0 8 3 113.06 154.27 36.41 o 1 8 3 629.36 564.13 47.97 o 2 8 3 836.18 864.88 57.31 o 3 8 3 165.62 132.53 71.16 o 4 8 3 89.67 1.26 103.69 o -4 9 3 23.37 1.34 92.56 o -3 9 3 378.13 484.97 60.41 o -2 9 3 561.53 560.24 51.25 o -1 9 3 2100.78 1974.37 52.24 o 0 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