#------------------------------------------------------------------------------ #$Date: 2016-04-06 17:05:18 +0300 (Wed, 06 Apr 2016) $ #$Revision: 181904 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/24/04/2240402.hkl $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/ # # All data on this site have been placed in the public domain by the # contributors. # data_2240402 _cell_angle_alpha 90.000 _cell_angle_beta 98.944 _cell_angle_gamma 90.000 _cell_length_a 24.0397 _cell_length_b 12.9230 _cell_length_c 8.7170 _exptl_crystal_F_000 1160.00 _reflns_d_resolution_high 0.7186 _cod_data_source_file is5389Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' Nibutyl-5-met-tetrazole in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 245.35 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _space_group_symop_operation_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 5241.82 4021.48 158.27 o 6 0 0 679.53 466.05 39.45 o 8 0 0 1866.64 1529.30 76.62 o 10 0 0 2822.54 2597.16 119.70 o 12 0 0 4986.22 4720.97 190.83 o 14 0 0 92.62 149.56 44.01 o 16 0 0 2159.78 1851.33 95.85 o 18 0 0 5345.67 5590.70 246.76 o 20 0 0 8143.92 8475.79 260.11 o 22 0 0 1185.67 1410.77 74.63 o 24 0 0 1846.82 1920.71 108.71 o 26 0 0 769.53 783.04 109.64 o 28 0 0 1626.20 1806.32 90.39 o 30 0 0 140.18 105.14 56.53 o 32 0 0 1093.90 999.77 123.38 o 1 1 0 19.74 32.44 4.51 o 3 1 0 2098.39 1790.57 43.11 o 5 1 0 892.41 746.70 25.16 o 7 1 0 342.08 285.36 16.50 o 9 1 0 1133.72 1135.24 42.55 o 11 1 0 3.54 -8.74 13.64 o 13 1 0 731.64 791.19 32.33 o 15 1 0 1214.79 1347.02 48.10 o 17 1 0 703.64 767.04 47.76 o 19 1 0 62.60 90.97 34.86 o 21 1 0 1817.78 1916.71 128.20 o 23 1 0 527.58 553.76 37.27 o 25 1 0 138.94 142.33 34.18 o 27 1 0 436.97 437.10 41.77 o 29 1 0 164.02 191.18 42.90 o 31 1 0 139.19 148.18 43.44 o 0 2 0 36047.14 27385.22 503.62 o 2 2 0 4728.91 3735.50 105.74 o 4 2 0 51267.17 43738.45 1449.03 o 6 2 0 16781.55 15370.15 285.42 o 8 2 0 16802.94 15617.52 268.28 o 10 2 0 1112.88 713.98 26.32 o 12 2 0 9399.22 9277.75 177.15 o 14 2 0 8299.36 8065.46 157.38 o 16 2 0 5422.90 5256.45 114.16 o 18 2 0 1350.81 1278.61 57.80 o 20 2 0 5888.85 6368.14 138.91 o 22 2 0 9.46 -10.55 30.78 o 24 2 0 141.01 128.30 31.32 o 26 2 0 704.15 734.54 51.76 o 28 2 0 2258.22 2280.59 91.61 o 30 2 0 1652.43 1574.96 74.88 o 32 2 0 3141.01 3374.83 101.04 o 1 3 0 60197.75 48737.46 1088.05 o 3 3 0 14642.61 12117.58 393.77 o 5 3 0 1975.91 2127.23 47.36 o 7 3 0 8141.57 8151.57 148.26 o 9 3 0 2521.78 2866.81 73.72 o 11 3 0 163.88 154.79 17.18 o 13 3 0 8.33 -5.45 17.72 o 15 3 0 81.63 62.79 19.72 o 17 3 0 226.91 253.83 26.42 o 19 3 0 1001.78 1079.86 44.83 o 21 3 0 247.53 203.83 32.38 o 23 3 0 323.33 309.70 30.35 o 25 3 0 14.75 12.29 28.41 o 27 3 0 2.73 19.83 31.10 o 29 3 0 478.34 495.30 43.62 o 31 3 0 26.28 44.39 45.16 o 0 4 0 6616.83 5641.21 105.05 o 2 4 0 1788.62 1491.53 28.31 o 4 4 0 23343.97 22930.96 395.09 o 6 4 0 43956.88 44114.07 830.13 o 8 4 0 23983.10 23232.97 446.81 o 10 4 0 34.52 53.99 17.02 o 12 4 0 11620.22 11755.35 218.21 o 14 4 0 1203.13 1369.27 42.81 o 16 4 0 2202.85 2284.83 57.31 o 18 4 0 32.87 69.69 23.29 o 20 4 0 147.52 182.87 39.41 o 22 4 0 845.53 847.73 40.44 o 24 4 0 6459.39 7022.45 140.41 o 26 4 0 5832.05 6391.04 147.75 o 28 4 0 1863.31 2024.94 70.45 o 30 4 0 849.07 814.76 54.62 o 32 4 0 1737.22 1611.21 86.68 o 1 5 0 7.05 16.83 6.66 o 3 5 0 788.88 729.34 35.62 o 5 5 0 11.84 19.22 10.40 o 7 5 0 66.21 111.49 12.37 o 9 5 0 56.23 65.85 13.72 o 11 5 0 1281.73 1624.65 40.96 o 13 5 0 552.95 614.11 25.35 o 15 5 0 238.86 252.34 25.19 o 17 5 0 1485.44 1535.18 53.49 o 19 5 0 381.61 416.63 33.03 o 21 5 0 4014.17 3913.32 96.28 o 23 5 0 1195.37 1218.93 49.11 o 25 5 0 373.15 391.23 37.88 o 27 5 0 74.19 56.39 37.04 o 29 5 0 47.84 41.49 42.67 o 31 5 0 287.00 259.00 59.89 o 0 6 0 161.09 116.67 11.02 o 2 6 0 5766.11 5536.61 93.00 o 4 6 0 11541.58 11133.07 237.50 o 6 6 0 3339.62 3421.86 65.62 o 8 6 0 21736.38 22579.87 341.06 o 10 6 0 2933.63 2908.45 74.08 o 12 6 0 6658.91 7245.78 146.39 o 14 6 0 1540.50 1599.22 53.32 o 16 6 0 183.77 124.43 25.39 o 18 6 0 38.43 42.59 30.13 o 20 6 0 4401.66 4770.36 131.92 o 22 6 0 4651.68 4904.20 162.76 o 24 6 0 3214.00 3364.67 111.04 o 26 6 0 1614.84 1707.62 87.61 o 28 6 0 93.97 90.73 44.76 o 30 6 0 431.30 457.11 49.20 o 1 7 0 565.08 619.10 19.73 o 3 7 0 116.16 64.59 11.82 o 5 7 0 1193.57 1158.05 30.15 o 7 7 0 96.25 118.98 14.26 o 9 7 0 1150.31 1232.31 32.56 o 11 7 0 379.02 372.57 18.79 o 13 7 0 2953.77 2950.12 70.50 o 15 7 0 54.16 88.55 29.92 o 17 7 0 74.81 74.66 21.21 o 19 7 0 202.62 180.79 29.07 o 21 7 0 68.58 34.70 31.77 o 23 7 0 145.09 108.02 39.29 o 25 7 0 277.55 255.46 40.34 o 27 7 0 524.30 557.67 56.85 o 29 7 0 0.37 22.74 45.24 o 0 8 0 20795.41 20504.10 484.40 o 2 8 0 8581.20 9191.63 152.18 o 4 8 0 5139.73 5169.19 86.71 o 6 8 0 2432.34 2290.79 51.87 o 8 8 0 6124.40 6442.11 112.03 o 10 8 0 1159.22 1220.60 34.53 o 12 8 0 212.20 297.08 22.73 o 14 8 0 1009.91 992.73 39.72 o 16 8 0 291.16 285.63 35.56 o 18 8 0 6436.52 6599.95 141.52 o 20 8 0 6803.81 7362.58 157.19 o 22 8 0 3734.13 3705.32 111.85 o 24 8 0 3390.37 3467.70 101.66 o 26 8 0 673.56 603.50 52.04 o 28 8 0 2768.66 2780.18 85.53 o 1 9 0 668.65 710.28 29.60 o 3 9 0 1614.99 1915.31 42.64 o 5 9 0 2003.45 2225.30 48.33 o 7 9 0 4042.97 4247.27 100.33 o 9 9 0 66.79 88.79 18.01 o 11 9 0 57.99 63.82 20.48 o 13 9 0 735.42 776.18 29.28 o 15 9 0 1041.12 1108.21 37.59 o 17 9 0 185.74 130.77 39.99 o 19 9 0 481.17 512.51 30.19 o 21 9 0 0.32 -20.83 31.60 o 23 9 0 0.02 25.58 34.37 o 25 9 0 64.07 74.58 43.89 o 27 9 0 1524.78 1586.48 81.63 o 0 10 0 2929.99 2881.15 88.54 o 2 10 0 2061.08 2191.85 43.37 o 4 10 0 2744.39 2952.44 69.58 o 6 10 0 147.15 160.78 17.21 o 8 10 0 4867.30 4856.86 97.71 o 10 10 0 6481.14 6466.92 131.60 o 12 10 0 1826.99 1866.03 47.25 o 14 10 0 4400.05 4464.39 103.20 o 16 10 0 3473.90 3586.81 88.55 o 18 10 0 1100.39 1007.88 50.11 o 20 10 0 653.37 547.77 39.03 o 22 10 0 33.79 34.40 36.99 o 24 10 0 1304.14 1272.52 54.36 o 26 10 0 1334.15 1364.35 58.13 o 1 11 0 29.53 19.05 14.21 o 3 11 0 2299.05 2313.48 60.32 o 5 11 0 589.87 502.02 23.38 o 7 11 0 57.39 47.78 19.02 o 9 11 0 1277.57 1252.89 41.49 o 11 11 0 25.86 40.77 22.45 o 13 11 0 58.97 82.67 22.69 o 15 11 0 1105.83 1107.50 45.94 o 17 11 0 983.44 1057.09 42.68 o 19 11 0 2.55 0.45 30.77 o 21 11 0 375.26 328.30 42.64 o 23 11 0 10.44 28.18 39.97 o 25 11 0 56.81 99.24 47.20 o 0 12 0 1573.68 1594.00 67.91 o 2 12 0 1427.56 1489.27 76.83 o 4 12 0 6525.31 6657.22 179.68 o 6 12 0 2793.75 2882.80 89.18 o 8 12 0 99.95 120.95 21.05 o 10 12 0 915.91 907.60 35.38 o 12 12 0 2491.07 2388.77 87.41 o 14 12 0 3421.82 3125.06 106.04 o 16 12 0 3358.63 3302.35 105.53 o 18 12 0 714.28 576.54 41.62 o 20 12 0 68.56 71.31 39.40 o 22 12 0 795.93 616.35 59.83 o 24 12 0 1651.22 1571.62 64.84 o 1 13 0 441.48 447.95 27.81 o 3 13 0 284.75 268.71 22.64 o 5 13 0 118.31 119.69 21.56 o 7 13 0 3963.04 4045.74 120.04 o 9 13 0 1663.57 1711.63 46.96 o 11 13 0 255.52 304.26 29.27 o 13 13 0 305.71 352.12 29.77 o 15 13 0 5.10 -25.12 39.07 o 17 13 0 28.49 28.21 43.31 o 19 13 0 7.48 -5.21 44.26 o 21 13 0 204.34 187.87 42.98 o 0 14 0 4436.03 4394.84 125.25 o 2 14 0 5293.66 5335.56 104.32 o 4 14 0 2275.67 2218.25 50.05 o 6 14 0 85.14 65.70 21.54 o 8 14 0 219.05 207.17 28.13 o 10 14 0 658.50 652.14 40.46 o 12 14 0 812.84 831.15 38.77 o 14 14 0 2368.55 2257.87 57.12 o 16 14 0 4558.01 4889.78 248.77 o 18 14 0 1005.61 899.73 62.70 o 20 14 0 628.44 549.41 47.56 o 1 15 0 40.82 26.83 25.95 o 3 15 0 219.02 248.85 37.84 o 5 15 0 180.27 174.42 27.85 o 7 15 0 35.48 40.76 31.33 o 9 15 0 1104.48 1161.54 67.01 o 11 15 0 1537.76 1644.27 61.11 o 13 15 0 200.52 149.48 42.27 o 15 15 0 94.23 71.98 43.45 o 17 15 0 16.50 15.83 44.52 o 0 16 0 1365.02 1388.03 78.43 o 2 16 0 2207.28 2157.60 114.67 o 4 16 0 2267.54 2267.34 71.29 o 6 16 0 2770.95 2670.62 69.75 o 8 16 0 991.14 866.46 51.76 o 10 16 0 694.52 690.29 49.00 o 12 16 0 694.22 699.54 47.00 o 14 16 0 8.84 -12.90 45.76 o 1 17 0 86.85 91.90 37.14 o 3 17 0 126.19 115.66 39.76 o 5 17 0 27.42 13.71 37.80 o 7 17 0 278.52 348.54 44.81 o 9 17 0 42.16 8.97 51.23 o -33 1 1 991.29 999.54 64.57 o -31 1 1 2408.32 2284.20 82.13 o -29 1 1 2705.49 2794.47 94.28 o -27 1 1 3533.75 3734.41 90.81 o -25 1 1 3841.73 3867.58 104.75 o -23 1 1 5993.12 6429.11 144.89 o -21 1 1 1767.52 1947.57 63.38 o -19 1 1 17396.76 17745.39 684.29 o -17 1 1 2175.97 1981.31 433.82 o -15 1 1 2521.00 2150.19 445.50 o -13 1 1 6686.73 6186.40 137.52 o -11 1 1 3910.61 3510.64 91.35 o -9 1 1 2907.92 2449.35 69.99 o -7 1 1 1859.97 1626.71 45.74 o -5 1 1 744.03 680.44 23.97 o -3 1 1 10922.78 8975.94 320.63 o 1 1 1 55592.11 40609.55 1381.14 o 3 1 1 5250.75 4313.94 167.30 o 5 1 1 58.93 62.08 12.14 o 7 1 1 2878.58 2454.06 110.61 o 9 1 1 10800.99 9807.33 213.09 o 11 1 1 1250.24 1155.36 37.46 o 13 1 1 4376.52 4299.72 126.55 o 15 1 1 7271.00 7029.01 168.65 o 17 1 1 221.01 226.30 25.48 o 19 1 1 10258.47 10547.30 222.83 o 21 1 1 916.62 986.80 57.53 o 23 1 1 241.56 307.48 33.80 o 25 1 1 83.37 126.81 31.69 o 27 1 1 676.70 659.01 40.50 o 29 1 1 1212.00 1261.28 57.49 o 31 1 1 1044.12 1083.57 67.01 o -32 2 1 29.42 62.44 44.84 o -30 2 1 424.07 438.91 42.37 o -28 2 1 1.63 23.21 42.68 o -26 2 1 217.48 264.24 39.57 o -24 2 1 1072.98 1044.70 55.69 o -22 2 1 927.36 991.34 62.76 o -20 2 1 3316.84 3658.97 102.58 o -18 2 1 476.45 599.12 35.82 o -16 2 1 593.60 681.17 31.91 o -14 2 1 9.72 -16.61 16.79 o -12 2 1 1694.50 1800.81 46.22 o -10 2 1 333.94 346.96 17.73 o -8 2 1 2957.74 2770.61 63.88 o -6 2 1 6674.97 5972.05 116.76 o -4 2 1 6218.90 5384.72 99.85 o -2 2 1 610.74 530.51 13.65 o 0 2 1 2221.84 1866.74 53.63 o 2 2 1 7934.89 6743.48 285.74 o 4 2 1 9288.02 8454.41 253.45 o 6 2 1 85.81 110.28 13.80 o 8 2 1 16585.73 17425.46 312.63 o 10 2 1 1640.29 1976.72 50.24 o 12 2 1 29.82 24.60 18.58 o 14 2 1 3544.90 4002.77 88.22 o 16 2 1 3001.74 3171.57 80.36 o 18 2 1 3442.36 3589.92 85.40 o 20 2 1 137.87 169.09 37.67 o 22 2 1 53.51 65.11 29.48 o 24 2 1 7.80 16.17 27.36 o 26 2 1 25.43 -1.73 32.54 o 28 2 1 608.26 638.50 42.59 o 30 2 1 66.29 98.44 45.30 o 32 2 1 75.65 65.16 52.79 o -31 3 1 2715.69 2750.56 100.28 o -29 3 1 1599.91 1538.16 62.62 o -27 3 1 3850.06 3829.71 135.73 o -25 3 1 2613.93 2806.96 81.06 o -23 3 1 2245.51 2219.47 65.95 o -21 3 1 367.35 367.05 29.66 o -19 3 1 3787.95 3776.13 93.93 o -17 3 1 5639.80 6178.58 138.62 o -15 3 1 15016.15 15904.14 288.00 o -13 3 1 14165.67 14581.88 331.51 o -11 3 1 6678.50 6598.13 145.09 o -9 3 1 20.16 97.62 12.27 o -7 3 1 9999.71 9075.43 215.45 o -5 3 1 6215.75 5376.98 98.86 o -3 3 1 363.09 285.31 10.15 o -1 3 1 946.40 736.85 16.18 o 1 3 1 4095.35 3446.54 70.76 o 3 3 1 22145.05 19684.24 604.49 o 5 3 1 20833.52 19380.45 356.46 o 7 3 1 36611.79 35292.07 629.65 o 9 3 1 10770.09 10186.97 190.36 o 11 3 1 7312.68 7705.33 159.27 o 13 3 1 6186.94 6492.58 132.42 o 15 3 1 2679.50 2590.60 65.06 o 17 3 1 18.38 38.42 22.94 o 19 3 1 690.76 677.53 35.37 o 21 3 1 444.52 540.91 36.94 o 23 3 1 1479.82 1545.80 61.28 o 25 3 1 1724.87 1816.10 76.40 o 27 3 1 3471.40 3696.53 101.80 o 29 3 1 548.61 603.29 42.29 o 31 3 1 1083.16 1068.86 56.01 o -32 4 1 162.15 136.09 44.21 o -30 4 1 108.52 78.14 40.83 o -28 4 1 69.40 75.99 43.18 o -26 4 1 142.93 128.68 34.76 o -24 4 1 133.40 161.26 41.12 o -22 4 1 24.31 42.06 28.53 o -20 4 1 4255.48 3933.62 92.56 o -18 4 1 673.16 705.73 44.92 o -16 4 1 721.33 819.60 54.90 o -14 4 1 8.49 10.93 16.30 o -12 4 1 546.44 478.52 23.84 o -10 4 1 40.19 15.76 14.24 o -8 4 1 29.97 73.79 14.86 o -6 4 1 1752.57 1724.94 38.29 o -4 4 1 1464.30 1524.43 31.82 o -2 4 1 1009.76 931.64 23.16 o 0 4 1 158.48 133.56 8.14 o 2 4 1 325.22 272.95 12.81 o 4 4 1 2134.18 2413.64 51.79 o 6 4 1 2034.09 2262.67 72.87 o 8 4 1 2556.39 2728.76 63.75 o 10 4 1 964.79 888.05 30.89 o 12 4 1 5394.08 6119.51 131.21 o 14 4 1 2952.62 3191.26 75.80 o 16 4 1 23.80 0.73 20.82 o 18 4 1 900.65 889.17 39.36 o 20 4 1 275.46 360.48 34.73 o 22 4 1 72.85 64.16 37.32 o 24 4 1 490.97 466.21 54.23 o 26 4 1 111.43 37.40 35.38 o 28 4 1 21.01 20.41 37.42 o 30 4 1 172.12 196.57 51.97 o -31 5 1 2202.74 2066.59 148.90 o -29 5 1 97.83 52.54 46.19 o -27 5 1 2197.46 2486.80 79.35 o -25 5 1 1944.43 2120.16 68.78 o -23 5 1 3483.06 3561.69 93.41 o -21 5 1 6251.69 6561.67 138.16 o -19 5 1 4209.28 4503.20 109.64 o -17 5 1 2029.07 2221.33 58.78 o -15 5 1 622.85 666.49 27.27 o -13 5 1 521.44 493.23 23.67 o -11 5 1 9872.67 9642.47 183.09 o -9 5 1 3580.07 3432.42 65.19 o -7 5 1 14944.87 14600.99 230.17 o -5 5 1 5238.86 4810.88 85.44 o -3 5 1 4548.17 4189.50 67.19 o -1 5 1 2157.85 1905.20 62.66 o 1 5 1 3994.70 3453.98 58.14 o 3 5 1 16274.24 16885.37 258.93 o 5 5 1 25948.32 26411.69 514.87 o 7 5 1 33603.14 34411.05 693.80 o 9 5 1 1565.23 1582.80 44.72 o 11 5 1 1747.35 1598.35 41.13 o 13 5 1 4038.30 4065.19 107.54 o 15 5 1 6537.25 7075.16 143.17 o 17 5 1 2904.05 3052.79 79.20 o 19 5 1 19.44 39.60 33.72 o 21 5 1 1047.67 1165.43 49.86 o 23 5 1 3131.04 3257.76 114.01 o 25 5 1 1266.62 1299.36 50.51 o 27 5 1 2526.34 2622.39 72.49 o 29 5 1 41.50 47.65 41.69 o 31 5 1 2188.17 2192.88 73.36 o -30 6 1 715.16 690.88 59.00 o -28 6 1 0.07 -7.67 45.33 o -26 6 1 700.48 681.27 51.32 o -24 6 1 879.91 903.90 42.14 o -22 6 1 1.01 -3.63 29.80 o -20 6 1 16.69 23.72 27.18 o -18 6 1 46.98 99.71 25.81 o -16 6 1 1381.73 1449.80 46.21 o -14 6 1 645.81 647.18 30.01 o -12 6 1 3768.08 4172.75 85.53 o -10 6 1 11651.60 12831.14 210.00 o -8 6 1 1.03 -1.76 9.55 o -6 6 1 298.74 394.41 16.11 o -4 6 1 347.67 280.43 12.46 o -2 6 1 1253.14 1421.93 28.86 o 0 6 1 4104.91 4067.07 71.16 o 2 6 1 3690.73 4077.70 90.12 o 4 6 1 841.38 873.44 22.71 o 6 6 1 2401.37 2286.86 79.12 o 8 6 1 619.40 796.90 27.43 o 10 6 1 738.31 771.33 29.93 o 12 6 1 140.88 60.39 21.73 o 14 6 1 332.25 295.48 25.21 o 16 6 1 994.78 1065.13 59.56 o 18 6 1 1377.39 1297.49 47.01 o 20 6 1 0.18 -14.66 29.21 o 22 6 1 1.23 10.56 29.74 o 24 6 1 186.95 180.80 35.93 o 26 6 1 99.40 96.27 47.88 o 28 6 1 422.28 406.09 51.99 o 30 6 1 0.73 -6.98 53.64 o -29 7 1 8.62 7.19 44.23 o -27 7 1 1523.50 1401.25 59.10 o -25 7 1 2628.07 2577.20 76.08 o -23 7 1 8373.04 8367.98 182.12 o -21 7 1 7381.30 7503.70 151.90 o -19 7 1 605.53 718.04 40.45 o -17 7 1 346.24 312.19 29.46 o -15 7 1 1586.54 1677.01 47.69 o -13 7 1 343.18 445.29 22.93 o -11 7 1 3143.86 3221.77 70.72 o -9 7 1 545.25 466.86 22.57 o -7 7 1 3097.88 3084.35 61.59 o -5 7 1 8860.14 8739.36 159.09 o -3 7 1 11754.12 11459.90 227.89 o -1 7 1 13611.39 13455.81 174.26 o 1 7 1 11581.60 11786.25 168.11 o 3 7 1 1697.25 1779.23 41.52 o 5 7 1 605.54 544.82 19.14 o 7 7 1 4865.64 5251.97 101.05 o 9 7 1 13607.58 14518.02 263.59 o 11 7 1 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