#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/22/25/2222504.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_2222504_Fobs loop_ _publ_author_name 'Yang, Lin-Tao' 'Shen, Fang' 'Ye, Jiao' 'Wu, Tian-Quan' 'Hu, Ai-Xi' _publ_section_title ; 8-Bromo-2-methylquinoline ; _journal_issue 7 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o1490 _journal_volume 65 _journal_year 2009 _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 97.678 _cell_angle_gamma 90.000 _cell_length_a 5.0440 _cell_length_b 13.4665 _cell_length_c 13.3913 _exptl_crystal_F_000 440.00 _reflns_d_resolution_high 0.8108 _[local]_cod_data_source_file xu2533Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 22 in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 143.10 _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 11804.78 8818.51 41.76 o 3 0 0 469.50 388.25 18.06 o 4 0 0 11.73 64.41 16.82 o 5 0 0 4.99 10.22 20.45 o 1 1 0 533.37 549.14 35.60 o 2 1 0 478.34 308.08 12.80 o 3 1 0 480.29 388.48 28.86 o 4 1 0 148.18 98.28 20.88 o 5 1 0 4.82 10.67 14.79 o 6 1 0 11.22 0.00 26.95 o 0 2 0 1144.89 727.48 9.56 o 1 2 0 7387.88 9047.28 1607.49 o 2 2 0 1170.92 1070.43 16.72 o 3 2 0 168.53 158.22 19.59 o 4 2 0 2.05 0.00 11.03 o 5 2 0 6.05 6.02 21.98 o 6 2 0 2.33 0.00 20.87 o 1 3 0 12196.38 14072.63 2269.61 o 2 3 0 1580.82 1796.60 233.02 o 3 3 0 1222.61 1241.71 276.79 o 4 3 0 202.86 292.37 69.59 o 5 3 0 4.60 21.63 17.61 o 6 3 0 5.13 1.88 21.65 o 0 4 0 7557.57 5120.62 496.23 o 1 4 0 4367.23 5230.65 406.26 o 2 4 0 3221.87 5090.20 439.66 o 3 4 0 147.28 159.41 28.53 o 4 4 0 1.01 9.98 13.93 o 5 4 0 6.04 1.68 17.89 o 1 5 0 104.35 119.93 8.35 o 2 5 0 1466.86 1618.28 275.14 o 3 5 0 182.26 227.56 77.21 o 4 5 0 18.47 42.21 14.79 o 5 5 0 9.15 26.79 22.46 o 0 6 0 5994.12 4521.04 213.43 o 1 6 0 7196.22 6344.24 315.21 o 2 6 0 496.58 603.82 67.22 o 3 6 0 568.15 800.54 129.50 o 4 6 0 0.89 3.93 14.71 o 5 6 0 0.03 0.00 19.14 o 1 7 0 235.80 179.02 6.43 o 2 7 0 906.21 926.80 103.27 o 3 7 0 418.53 445.73 82.02 o 4 7 0 25.80 17.26 20.26 o 5 7 0 3.40 8.83 19.96 o 0 8 0 806.54 709.67 26.82 o 1 8 0 335.90 312.18 9.23 o 2 8 0 334.14 322.20 31.36 o 3 8 0 110.78 100.83 11.67 o 4 8 0 4.41 11.81 16.86 o 5 8 0 3.16 0.00 20.63 o 1 9 0 90.97 81.26 7.91 o 2 9 0 416.09 349.46 37.01 o 3 9 0 151.62 160.95 34.52 o 4 9 0 167.66 216.04 76.49 o 5 9 0 6.58 0.00 21.62 o 0 10 0 693.84 774.57 26.23 o 1 10 0 720.72 647.58 30.12 o 2 10 0 159.52 150.15 12.92 o 3 10 0 10.35 2.72 11.62 o 4 10 0 0.41 0.00 18.78 o 1 11 0 30.63 25.81 11.21 o 2 11 0 27.35 8.08 10.16 o 3 11 0 10.09 5.10 12.39 o 4 11 0 32.15 17.03 13.56 o 0 12 0 641.12 748.69 33.64 o 1 12 0 338.62 424.78 20.39 o 2 12 0 224.50 230.88 15.33 o 3 12 0 28.35 26.06 13.27 o 4 12 0 0.13 0.00 15.36 o 1 13 0 11.16 5.84 13.53 o 2 13 0 80.87 75.25 15.91 o 3 13 0 14.49 11.72 13.92 o 0 14 0 18.05 23.60 21.12 o 1 14 0 27.80 52.06 16.00 o 2 14 0 0.37 4.19 12.25 o 3 14 0 0.54 0.00 17.55 o 1 15 0 23.37 19.38 21.12 o 2 15 0 8.74 4.68 17.08 o 0 16 0 3.78 0.00 25.23 o 1 16 0 19.75 29.97 23.79 o -6 1 1 0.73 0.00 26.18 o -5 1 1 1.07 0.43 14.19 o -4 1 1 5.25 0.00 10.72 o -3 1 1 16.66 15.99 6.99 o -2 1 1 125.34 105.87 6.22 o -1 1 1 1425.03 1334.86 382.83 o 0 1 1 3619.93 3871.00 289.61 o 1 1 1 4330.30 4259.85 382.80 o 2 1 1 7382.84 6307.81 280.03 o 3 1 1 1589.36 1359.34 134.50 o 4 1 1 334.60 278.75 27.66 o 5 1 1 28.25 19.02 21.31 o 6 1 1 1.50 13.00 27.33 o -6 2 1 7.11 5.90 20.96 o -5 2 1 157.17 137.41 25.04 o -4 2 1 201.51 176.74 19.54 o -3 2 1 715.69 0.00 2.96 o -2 2 1 3120.00 2239.68 121.50 o -1 2 1 20476.42 20763.91 4951.36 o 0 2 1 5449.77 5536.25 421.31 o 1 2 1 16125.91 21403.48 2062.73 o 2 2 1 164.62 155.49 27.23 o 3 2 1 52.19 36.40 14.09 o 4 2 1 84.35 110.17 18.39 o 5 2 1 29.32 31.82 23.03 o 6 2 1 5.28 9.20 21.65 o -6 3 1 0.57 1.35 21.59 o -5 3 1 0.08 9.55 17.21 o -4 3 1 7.78 5.36 9.69 o -3 3 1 17.75 16.38 12.09 o -2 3 1 75.04 79.20 14.48 o -1 3 1 45.66 39.58 15.27 o 0 3 1 124.86 109.47 9.70 o 1 3 1 3455.61 4860.81 147.59 o 2 3 1 4.81 12.32 4.74 o 3 3 1 3.97 1.59 6.95 o 4 3 1 10.07 16.36 10.02 o 5 3 1 6.13 11.56 17.66 o 6 3 1 3.51 6.74 22.24 o -6 4 1 5.20 8.24 22.20 o -5 4 1 1.45 0.00 17.56 o -4 4 1 114.76 247.98 120.12 o -3 4 1 526.43 576.07 115.08 o -2 4 1 2090.01 2564.62 873.49 o -1 4 1 504.07 421.30 43.06 o 0 4 1 6315.20 5012.03 330.75 o 1 4 1 212.38 244.15 24.99 o 2 4 1 2381.09 3062.81 507.47 o 3 4 1 75.59 110.64 18.22 o 4 4 1 64.48 72.97 22.07 o 5 4 1 59.09 65.68 19.49 o -5 5 1 0.24 0.00 18.05 o -4 5 1 60.30 45.61 14.93 o -3 5 1 21.26 46.73 15.67 o -2 5 1 84.44 92.97 11.28 o -1 5 1 1174.87 1088.59 67.52 o 0 5 1 3338.38 2625.77 131.73 o 1 5 1 9543.16 9958.10 836.85 o 2 5 1 5053.34 5559.52 928.90 o 3 5 1 567.26 675.36 235.98 o 4 5 1 177.99 215.77 86.38 o 5 5 1 8.31 23.78 19.35 o -5 6 1 1.17 0.00 18.68 o -4 6 1 5.02 11.85 14.80 o -3 6 1 101.78 151.96 26.23 o -2 6 1 334.50 354.16 40.79 o -1 6 1 0.62 4.40 4.05 o 0 6 1 71.58 69.24 3.25 o 1 6 1 50.75 58.30 5.27 o 2 6 1 846.49 1018.28 128.09 o 3 6 1 0.14 4.74 11.64 o 4 6 1 2.92 14.98 15.25 o 5 6 1 8.82 0.00 19.37 o -5 7 1 0.69 0.00 19.42 o -4 7 1 23.17 33.71 15.94 o -3 7 1 0.24 7.40 9.70 o -2 7 1 455.27 511.59 54.16 o -1 7 1 546.21 516.95 10.48 o 0 7 1 1693.68 1370.96 47.32 o 1 7 1 1858.63 1415.07 59.97 o 2 7 1 1094.02 1191.42 157.28 o 3 7 1 1590.26 1755.58 281.56 o 4 7 1 74.50 96.00 38.22 o 5 7 1 2.83 2.33 20.37 o -5 8 1 9.79 2.10 20.71 o -4 8 1 66.26 98.25 30.87 o -3 8 1 42.48 61.75 17.33 o -2 8 1 607.68 655.13 101.43 o -1 8 1 1173.82 1008.41 35.64 o 0 8 1 2809.11 2341.71 78.21 o 1 8 1 232.91 219.17 12.04 o 2 8 1 0.19 0.00 8.00 o 3 8 1 18.19 27.70 12.23 o 4 8 1 10.80 7.56 17.19 o 5 8 1 8.43 0.00 21.01 o -5 9 1 2.72 12.50 21.72 o -4 9 1 6.43 10.22 17.69 o -3 9 1 16.47 10.41 10.68 o -2 9 1 12.01 9.96 8.53 o -1 9 1 92.97 99.21 6.92 o 0 9 1 13.85 15.48 4.79 o 1 9 1 2.91 5.47 6.73 o 2 9 1 18.25 18.76 8.98 o 3 9 1 117.62 89.27 41.89 o 4 9 1 0.05 0.00 17.71 o 5 9 1 0.06 0.00 22.10 o -4 10 1 1.67 4.60 14.17 o -3 10 1 173.08 205.77 18.87 o -2 10 1 141.98 148.69 13.22 o -1 10 1 558.53 525.21 11.93 o 0 10 1 134.90 152.04 8.33 o 1 10 1 207.42 215.86 12.88 o 2 10 1 0.21 0.00 9.06 o 3 10 1 26.84 26.98 12.16 o 4 10 1 137.38 112.64 53.18 o -4 11 1 2.70 6.47 11.07 o -3 11 1 3.07 7.74 12.37 o -2 11 1 33.25 33.58 11.18 o -1 11 1 35.33 55.91 8.94 o 0 11 1 494.38 528.41 14.89 o 1 11 1 745.01 714.71 21.38 o 2 11 1 207.19 198.06 13.42 o 3 11 1 149.21 136.01 28.05 o 4 11 1 47.22 38.98 28.67 o -4 12 1 0.12 3.41 15.76 o -3 12 1 5.03 0.66 13.05 o -2 12 1 4.97 2.96 9.06 o -1 12 1 25.56 15.51 9.34 o 0 12 1 0.47 0.71 10.98 o 1 12 1 8.87 0.00 11.55 o 2 12 1 1.60 0.00 10.76 o 3 12 1 0.78 0.00 12.87 o 4 12 1 19.37 9.51 15.72 o -3 13 1 1.39 0.00 13.89 o -2 13 1 0.46 6.25 11.17 o -1 13 1 57.27 99.24 11.73 o 0 13 1 118.96 157.56 16.00 o 1 13 1 136.36 152.79 16.28 o 2 13 1 257.56 256.71 26.33 o 3 13 1 29.94 16.95 14.00 o -3 14 1 43.75 44.68 14.71 o -2 14 1 27.22 29.02 12.78 o -1 14 1 54.02 69.93 16.44 o 0 14 1 55.76 73.61 15.97 o 1 14 1 0.32 0.00 14.31 o 2 14 1 0.33 0.00 15.38 o 3 14 1 2.03 0.00 19.02 o -2 15 1 4.06 0.00 17.02 o -1 15 1 0.25 0.00 16.37 o 0 15 1 1.16 0.00 15.98 o 1 15 1 0.46 6.97 16.05 o 2 15 1 3.94 4.35 17.39 o -1 16 1 18.01 43.26 18.90 o 0 16 1 11.69 28.34 18.24 o 1 16 1 15.36 21.28 18.21 o -5 0 2 74.64 61.25 21.40 o -4 0 2 211.97 259.63 21.12 o -3 0 2 106.93 85.24 11.28 o -2 0 2 8.79 1.62 5.26 o -1 0 2 62.30 67.29 3.73 o 0 0 2 1971.05 2592.35 48.16 o 1 0 2 8898.46 10649.20 49.21 o 2 0 2 2217.95 2340.96 28.48 o 3 0 2 1564.95 1497.86 29.34 o 4 0 2 146.15 151.46 20.16 o 5 0 2 65.40 86.00 23.51 o -6 1 2 18.86 5.16 26.09 o -5 1 2 10.81 3.75 14.24 o -4 1 2 27.47 21.51 10.17 o -3 1 2 581.43 385.38 12.18 o -2 1 2 889.28 526.62 13.95 o -1 1 2 2869.69 2861.55 323.42 o 0 1 2 107.41 145.53 17.96 o 1 1 2 447.51 488.46 15.00 o 2 1 2 295.46 295.72 14.62 o 3 1 2 1144.54 1047.41 56.71 o 4 1 2 4.71 6.78 11.55 o 5 1 2 5.61 6.57 15.23 o 6 1 2 1.47 12.42 28.09 o -6 2 2 13.08 0.00 20.80 o -5 2 2 7.66 3.92 22.07 o -4 2 2 51.49 49.98 15.67 o -3 2 2 59.58 31.20 23.27 o -2 2 2 1.26 4.87 3.39 o -1 2 2 88.40 91.53 11.26 o 0 2 2 1855.63 2042.58 120.02 o 1 2 2 375.20 615.16 55.92 o 2 2 2 29.86 35.74 6.17 o 3 2 2 152.78 174.55 12.14 o 4 2 2 304.63 279.93 52.13 o 5 2 2 7.76 0.00 22.84 o -6 3 2 0.02 0.00 21.29 o -5 3 2 181.87 189.06 80.60 o -4 3 2 331.59 358.43 119.54 o -3 3 2 1446.79 1468.39 407.59 o -2 3 2 3953.98 4141.41 926.14 o -1 3 2 3231.85 2911.32 235.33 o 0 3 2 10058.25 10923.36 262.29 o 1 3 2 9058.87 11224.82 1557.00 o 2 3 2 1189.04 1462.71 189.48 o 3 3 2 208.51 179.09 21.45 o 4 3 2 33.41 36.22 10.67 o 5 3 2 2.09 15.66 18.20 o -6 4 2 5.82 3.24 21.59 o -5 4 2 4.32 12.79 17.68 o -4 4 2 262.18 393.39 150.69 o -3 4 2 72.21 89.78 23.71 o -2 4 2 40.22 45.21 10.04 o -1 4 2 1.09 0.98 2.57 o 0 4 2 262.62 244.66 14.86 o 1 4 2 466.24 482.17 51.76 o 2 4 2 12.71 30.57 10.76 o 3 4 2 272.69 410.64 59.50 o 4 4 2 184.49 197.77 53.27 o 5 4 2 1.46 17.35 18.71 o -5 5 2 0.20 9.92 18.20 o -4 5 2 121.14 204.87 24.27 o -3 5 2 252.93 321.51 48.42 o -2 5 2 525.32 600.67 84.44 o -1 5 2 1481.74 1240.93 52.65 o 0 5 2 1392.48 1176.66 54.85 o 1 5 2 112.48 137.76 12.19 o 2 5 2 1692.33 1965.04 286.27 o 3 5 2 61.86 74.81 16.15 o 4 5 2 0.22 0.00 14.62 o 5 5 2 5.05 8.27 19.30 o -5 6 2 67.89 99.70 43.29 o -4 6 2 1.81 0.00 20.64 o -3 6 2 196.72 317.59 63.12 o -2 6 2 1.11 0.00 3.21 o -1 6 2 79.78 71.05 4.54 o 0 6 2 332.96 256.68 8.30 o 1 6 2 166.70 122.74 10.54 o 2 6 2 1503.66 1974.49 186.96 o 3 6 2 114.25 160.98 54.66 o 4 6 2 170.01 204.74 72.38 o 5 6 2 88.13 82.63 27.28 o -5 7 2 8.99 0.00 19.26 o -4 7 2 77.05 104.84 24.32 o -3 7 2 478.00 579.13 121.36 o -2 7 2 433.55 419.84 47.11 o -1 7 2 1028.47 824.27 18.04 o 0 7 2 1979.88 1721.54 33.13 o 1 7 2 138.33 132.94 8.95 o 2 7 2 386.81 495.47 67.82 o 3 7 2 20.05 12.91 13.00 o 4 7 2 37.72 49.76 16.90 o 5 7 2 0.61 0.00 20.31 o -5 8 2 1.47 14.59 20.34 o -4 8 2 9.20 24.34 16.81 o -3 8 2 114.19 129.25 15.44 o -2 8 2 3.98 0.18 6.85 o -1 8 2 5.02 0.52 4.52 o 0 8 2 128.67 101.81 5.02 o 1 8 2 242.61 220.58 10.08 o 2 8 2 72.86 75.72 9.33 o 3 8 2 672.26 670.45 101.81 o 4 8 2 17.47 8.00 17.44 o 5 8 2 6.86 1.41 21.40 o -5 9 2 5.38 0.00 21.11 o -4 9 2 72.12 74.22 13.93 o -3 9 2 98.48 134.41 25.90 o -2 9 2 1233.85 1223.12 73.07 o -1 9 2 1457.25 1325.70 20.19 o 0 9 2 713.75 628.91 28.12 o 1 9 2 1069.40 999.04 40.29 o 2 9 2 421.43 414.23 42.59 o 3 9 2 42.06 19.88 20.36 o 4 9 2 113.99 90.72 35.60 o 5 9 2 2.83 0.00 22.25 o -4 10 2 18.17 18.45 14.40 o -3 10 2 1.11 14.46 11.40 o -2 10 2 0.37 0.17 8.45 o -1 10 2 26.32 24.53 6.32 o 0 10 2 116.23 121.18 8.51 o 1 10 2 137.62 124.90 9.61 o 2 10 2 65.86 82.03 13.03 o 3 10 2 207.03 198.63 31.64 o 4 10 2 1.41 0.00 18.88 o -4 11 2 15.05 11.08 10.63 o -3 11 2 28.82 29.83 12.62 o -2 11 2 15.61 17.20 9.13 o -1 11 2 43.09 55.04 9.01 o 0 11 2 172.80 196.74 11.69 o 1 11 2 122.96 117.51 10.49 o 2 11 2 98.31 92.73 11.59 o 3 11 2 47.07 30.37 13.05 o 4 11 2 14.22 0.06 20.59 o -4 12 2 2.94 0.00 15.50 o -3 12 2 5.19 13.26 10.73 o -2 12 2 12.51 7.20 9.27 o -1 12 2 205.81 237.81 14.52 o 0 12 2 83.05 95.84 13.41 o 1 12 2 157.18 158.71 14.87 o 2 12 2 248.77 218.06 15.72 o 3 12 2 79.49 60.24 14.26 o 4 12 2 68.35 28.54 31.58 o -3 13 2 14.01 2.91 11.02 o -2 13 2 7.45 18.96 11.51 o -1 13 2 100.10 112.18 12.03 o 0 13 2 102.76 132.86 15.44 o 1 13 2 18.73 28.93 13.81 o 2 13 2 17.16 16.57 14.92 o 3 13 2 0.46 0.00 13.81 o -3 14 2 2.37 0.00 13.86 o -2 14 2 10.55 15.26 12.68 o -1 14 2 31.90 37.99 15.84 o 0 14 2 2.07 16.97 14.81 o 1 14 2 0.97 4.87 14.82 o 2 14 2 1.64 0.00 16.01 o 3 14 2 4.50 0.00 17.83 o -2 15 2 56.51 78.03 15.13 o -1 15 2 65.50 100.67 20.11 o 0 15 2 40.49 69.70 17.73 o 1 15 2 117.50 148.12 19.46 o 2 15 2 19.05 16.49 28.52 o -1 16 2 0.30 0.00 18.72 o 0 16 2 52.71 62.89 19.05 o 1 16 2 24.64 26.39 18.92 o -6 1 3 0.22 0.00 25.99 o -4 1 3 408.36 302.57 14.88 o -3 1 3 1159.02 741.53 15.26 o -2 1 3 3190.37 2800.24 344.14 o -1 1 3 1879.93 2086.07 155.84 o 0 1 3 86.09 129.58 9.13 o 1 1 3 67.34 72.96 8.12 o 2 1 3 43.88 48.13 14.29 o 3 1 3 286.49 309.14 26.56 o 4 1 3 31.32 63.98 13.50 o 5 1 3 22.30 45.13 16.62 o -6 2 3 9.02 0.00 26.66 o -4 2 3 92.66 62.11 10.41 o -3 2 3 181.04 109.08 8.21 o -2 2 3 2414.57 2765.27 441.75 o -1 2 3 8689.85 9282.68 609.47 o 0 2 3 8139.98 9023.25 761.13 o 1 2 3 4998.24 6009.25 444.82 o 2 2 3 3142.48 3857.43 475.30 o 3 2 3 248.74 255.42 28.24 o 4 2 3 25.67 32.67 12.87 o 5 2 3 0.12 4.68 17.63 o -6 3 3 1.33 0.00 26.66 o -5 3 3 13.36 40.23 25.80 o -4 3 3 7.45 0.56 8.44 o -3 3 3 0.38 0.00 4.54 o -2 3 3 209.86 250.94 51.45 o -1 3 3 189.30 153.22 4.97 o 0 3 3 2.46 4.47 1.98 o 1 3 3 179.46 212.24 12.85 o 2 3 3 167.98 252.35 27.46 o 3 3 3 15.36 21.27 8.02 o 4 3 3 27.05 31.65 11.04 o 5 3 3 0.49 6.03 18.26 o -6 4 3 3.69 0.00 28.48 o -5 4 3 13.57 4.40 25.51 o -4 4 3 92.56 131.41 49.07 o -3 4 3 259.23 272.19 75.49 o -2 4 3 974.84 898.64 162.20 o -1 4 3 4293.30 3750.68 178.73 o 0 4 3 5669.03 5826.17 205.29 o 1 4 3 3048.05 3756.71 193.16 o 2 4 3 845.36 913.65 117.23 o 3 4 3 727.09 936.28 138.11 o 4 4 3 105.19 104.42 26.42 o 5 4 3 56.21 35.42 19.45 o -5 5 3 106.96 170.86 29.72 o -4 5 3 590.48 758.40 245.92 o -3 5 3 533.09 674.28 104.24 o -2 5 3 1711.45 1514.62 187.88 o -1 5 3 805.76 640.58 25.38 o 0 5 3 145.94 127.86 23.89 o 1 5 3 0.10 5.14 3.08 o 2 5 3 704.86 834.19 97.96 o 3 5 3 388.26 470.53 147.54 o 4 5 3 102.14 142.27 31.39 o 5 5 3 19.91 54.73 20.49 o -5 6 3 0.22 0.00 27.14 o -4 6 3 83.37 108.12 24.80 o -3 6 3 46.14 47.59 9.14 o -2 6 3 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