#------------------------------------------------------------------------------ #$Date: 2016-11-08 03:55:29 +0200 (Tue, 08 Nov 2016) $ #$Revision: 188017 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/10/80/2108006.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_2108006 _cell_angle_alpha 90.000 _cell_angle_beta 121.311 _cell_angle_gamma 90.000 _cell_length_a 16.8348 _cell_length_b 7.2272 _cell_length_c 12.2602 _exptl_crystal_F_000 580.00 _reflns_d_resolution_high 0.8200 _cod_data_source_file eb50484asup5.hkl _cod_data_source_block 4a _shelx_title ' C2/m' _shelx_refln_list_code 4 _shelx_f_calc_maximum 253.82 _shelx_f_squared_multiplier 1.000 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, y, -z' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z' '-x, -y, -z' 'x, -y, z' '-x+1/2, -y+1/2, -z' 'x+1/2, -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 5413.44 5266.43 22.20 o 4 0 0 796.33 746.22 27.28 o 6 0 0 2.84 4.80 8.86 o 8 0 0 595.59 528.68 38.34 o 10 0 0 1797.43 1927.80 86.82 o 12 0 0 78.67 63.25 9.25 o 14 0 0 161.62 145.78 25.20 o 16 0 0 144.83 126.38 12.50 o 1 1 0 14859.45 17449.53 39.46 o 3 1 0 299.10 251.09 7.41 o 5 1 0 457.30 413.95 11.82 o 7 1 0 332.73 334.04 32.36 o 9 1 0 1069.38 1025.47 40.63 o 11 1 0 48.55 55.35 9.70 o 13 1 0 3.64 -0.98 4.38 o 15 1 0 10.02 10.68 3.65 o 17 1 0 36.03 31.87 15.14 o 0 2 0 64427.12 82426.55 180.83 o 2 2 0 1427.62 1276.11 25.53 o 4 2 0 20.45 34.38 7.38 o 6 2 0 632.17 673.58 18.47 o 8 2 0 412.28 333.29 20.19 o 10 2 0 618.93 606.46 21.27 o 12 2 0 11.44 1.36 6.37 o 14 2 0 37.30 49.69 7.32 o 16 2 0 35.98 27.30 8.73 o 1 3 0 9527.35 9866.41 32.78 o 3 3 0 3385.29 3160.95 26.93 o 5 3 0 152.95 115.89 6.68 o 7 3 0 273.32 255.75 12.89 o 9 3 0 1045.59 989.22 35.33 o 11 3 0 30.73 30.11 9.98 o 13 3 0 99.40 97.03 8.08 o 15 3 0 86.26 87.37 10.29 o 0 4 0 7909.86 7613.72 74.43 o 2 4 0 675.67 594.44 13.64 o 4 4 0 267.82 220.08 9.11 o 6 4 0 134.56 150.65 8.62 o 8 4 0 690.67 772.24 22.11 o 10 4 0 244.71 229.79 11.14 o 12 4 0 0.48 -1.81 5.17 o 14 4 0 10.63 12.10 3.28 o 1 5 0 1953.51 1913.07 43.74 o 3 5 0 182.02 158.47 13.44 o 5 5 0 3.59 3.58 2.32 o 7 5 0 6.70 0.65 2.71 o 9 5 0 61.76 56.22 6.97 o 11 5 0 2.51 2.08 3.79 o 13 5 0 28.65 30.31 5.85 o 0 6 0 1436.97 1204.34 33.28 o 2 6 0 212.72 207.81 10.38 o 4 6 0 127.17 144.22 8.75 o 6 6 0 133.79 135.77 10.28 o 8 6 0 241.41 287.36 16.66 o 10 6 0 100.76 94.14 8.82 o 12 6 0 2.46 -0.42 9.30 o 1 7 0 496.40 484.31 13.24 o 3 7 0 90.51 97.66 8.02 o 5 7 0 24.75 26.54 5.31 o 7 7 0 14.02 17.05 6.06 o 9 7 0 64.62 80.48 7.15 o 0 8 0 169.71 133.64 12.05 o 2 8 0 21.85 28.99 4.97 o 4 8 0 2.75 6.66 5.34 o 6 8 0 0.46 7.09 4.85 o -18 0 1 18.70 10.20 2.31 o -16 0 1 109.24 80.26 16.91 o -14 0 1 288.30 303.33 37.97 o -12 0 1 1202.09 1150.35 32.45 o -10 0 1 2011.28 1964.66 76.88 o -8 0 1 198.23 221.43 21.86 o -6 0 1 598.50 572.24 25.32 o -4 0 1 5084.87 4440.25 52.71 o -2 0 1 14423.18 13030.60 63.60 o 0 0 1 2873.53 2707.79 26.15 o 2 0 1 26151.42 22410.11 164.29 o 4 0 1 470.10 397.54 12.52 o 6 0 1 3895.24 4196.65 99.47 o 8 0 1 56.38 25.76 15.93 o 10 0 1 18.91 27.39 11.52 o 12 0 1 622.92 499.96 44.63 o 14 0 1 303.28 288.83 38.48 o 16 0 1 165.81 207.47 11.74 o -17 1 1 6.20 3.64 3.28 o -15 1 1 29.70 38.96 6.38 o -13 1 1 44.24 32.00 7.41 o -11 1 1 1392.54 1384.54 42.99 o -9 1 1 2432.41 2330.70 78.21 o -7 1 1 717.98 652.46 21.73 o -5 1 1 1124.66 1018.77 27.99 o -3 1 1 811.11 891.53 9.38 o -1 1 1 1187.76 1344.61 13.43 o 1 1 1 8267.58 8717.91 153.02 o 3 1 1 802.99 724.59 26.04 o 5 1 1 515.45 430.57 12.57 o 7 1 1 2305.84 2517.97 136.81 o 9 1 1 97.51 80.96 15.15 o 11 1 1 73.36 82.55 8.14 o 13 1 1 47.75 48.02 5.29 o 15 1 1 31.59 36.32 4.93 o -16 2 1 8.07 9.67 4.46 o -14 2 1 78.21 77.66 8.68 o -12 2 1 457.95 494.34 23.00 o -10 2 1 517.27 537.05 23.93 o -8 2 1 294.22 193.75 10.78 o -6 2 1 109.90 126.32 6.17 o -4 2 1 23.85 20.61 2.13 o -2 2 1 12175.43 12473.46 63.44 o 0 2 1 237.89 217.14 8.54 o 2 2 1 2111.40 2021.57 22.68 o 4 2 1 627.19 611.15 16.22 o 6 2 1 923.54 943.05 24.67 o 8 2 1 2.53 1.73 14.30 o 10 2 1 8.68 6.30 6.59 o 12 2 1 120.36 120.88 9.35 o 14 2 1 76.61 76.85 7.24 o 16 2 1 62.20 75.48 7.70 o -17 3 1 21.30 25.81 3.66 o -15 3 1 71.95 75.80 7.81 o -13 3 1 100.75 97.56 10.40 o -11 3 1 1103.63 1089.63 32.85 o -9 3 1 991.11 1007.33 32.80 o -7 3 1 591.41 634.00 17.85 o -5 3 1 3.05 7.95 2.72 o -3 3 1 1686.68 1440.32 13.89 o -1 3 1 10193.21 10557.46 39.56 o 1 3 1 3678.19 3504.40 50.96 o 3 3 1 1790.81 1775.03 26.92 o 5 3 1 526.97 514.60 19.34 o 7 3 1 881.04 875.51 26.99 o 9 3 1 238.76 238.98 12.44 o 11 3 1 144.80 114.05 8.78 o 13 3 1 134.88 137.13 11.64 o 15 3 1 95.00 104.07 9.95 o -16 4 1 2.06 7.92 2.06 o -14 4 1 3.77 6.58 7.51 o -12 4 1 264.69 294.59 12.50 o -10 4 1 511.57 492.96 18.64 o -8 4 1 414.40 352.32 11.63 o -6 4 1 206.45 206.14 10.91 o -4 4 1 106.86 83.69 6.49 o -2 4 1 3604.52 3582.14 37.85 o 0 4 1 51.21 65.28 7.09 o 2 4 1 524.47 498.03 14.92 o 4 4 1 596.07 605.70 22.41 o 6 4 1 977.45 986.44 21.13 o 8 4 1 381.79 338.46 11.60 o 10 4 1 29.16 25.55 5.13 o 12 4 1 28.70 30.18 7.15 o 14 4 1 28.01 30.78 3.87 o -15 5 1 13.78 4.35 9.17 o -13 5 1 23.52 29.74 5.54 o -11 5 1 303.22 301.11 14.06 o -9 5 1 28.88 33.80 4.50 o -7 5 1 18.05 19.90 4.08 o -5 5 1 49.17 41.32 3.87 o -3 5 1 250.92 288.94 25.50 o -1 5 1 1458.69 1367.05 29.36 o 1 5 1 689.14 613.09 25.54 o 3 5 1 180.75 180.96 9.32 o 5 5 1 3.52 7.21 3.01 o 7 5 1 62.52 64.51 6.80 o 9 5 1 1.47 1.61 4.94 o 11 5 1 14.57 16.95 8.61 o 13 5 1 53.46 49.19 5.69 o -12 6 1 61.58 71.99 6.48 o -10 6 1 232.86 255.81 17.81 o -8 6 1 161.29 169.12 14.52 o -6 6 1 123.09 100.27 9.05 o -4 6 1 89.15 80.46 7.82 o -2 6 1 658.99 727.75 19.35 o 0 6 1 114.99 139.24 8.57 o 2 6 1 193.12 168.27 11.24 o 4 6 1 223.64 246.91 11.29 o 6 6 1 395.99 402.54 22.21 o 8 6 1 172.45 159.81 11.82 o 10 6 1 12.62 17.76 5.21 o 12 6 1 14.23 11.96 3.88 o -11 7 1 106.56 60.33 18.94 o -9 7 1 42.80 45.08 6.61 o -7 7 1 9.02 23.92 4.95 o -5 7 1 6.85 5.23 7.06 o -3 7 1 162.68 196.92 12.98 o -1 7 1 365.86 371.71 13.12 o 1 7 1 188.51 168.41 9.54 o 3 7 1 119.86 140.40 8.24 o 5 7 1 51.05 46.59 9.82 o 7 7 1 69.79 77.77 8.23 o 9 7 1 5.94 6.57 2.44 o -6 8 1 0.08 -2.32 5.08 o -4 8 1 1.22 5.19 4.20 o -2 8 1 81.27 88.65 6.65 o 0 8 1 18.90 23.87 4.15 o 2 8 1 15.96 13.07 6.46 o 4 8 1 11.73 7.67 5.88 o 6 8 1 17.00 20.68 4.80 o -18 0 2 16.60 10.44 4.69 o -16 0 2 111.35 86.72 21.57 o -14 0 2 915.36 981.25 69.30 o -12 0 2 1860.67 1851.16 34.70 o -10 0 2 2781.88 2519.32 55.94 o -8 0 2 56.05 43.86 5.49 o -6 0 2 1901.08 2014.49 83.52 o -4 0 2 18030.41 15573.74 97.16 o -2 0 2 450.86 415.55 10.99 o 0 0 2 2615.92 2299.24 32.79 o 2 0 2 10811.68 10023.17 112.32 o 4 0 2 3584.95 3856.34 190.60 o 6 0 2 1031.51 1087.09 53.37 o 8 0 2 822.01 855.36 53.82 o 10 0 2 162.79 188.32 19.04 o 12 0 2 582.77 598.19 59.37 o 14 0 2 332.89 376.44 34.15 o -17 1 2 2.42 -2.57 3.10 o -15 1 2 2.18 1.19 4.20 o -13 1 2 1650.74 1620.79 32.71 o -11 1 2 735.35 644.26 22.54 o -9 1 2 1225.03 1274.87 19.48 o -7 1 2 264.23 280.35 6.25 o -5 1 2 2420.04 2371.93 44.17 o -3 1 2 9713.93 9899.26 51.52 o -1 1 2 9172.01 8869.93 38.34 o 1 1 2 1073.25 1019.59 25.60 o 3 1 2 1080.65 1002.60 33.19 o 5 1 2 8125.58 8857.90 92.90 o 7 1 2 1209.37 1286.71 44.15 o 9 1 2 59.43 50.39 6.31 o 11 1 2 214.62 213.56 12.60 o 13 1 2 68.90 54.27 5.66 o 15 1 2 30.74 45.18 11.15 o -18 2 2 3.95 0.96 2.21 o -16 2 2 1.57 -4.36 4.36 o -14 2 2 249.20 271.19 15.59 o -12 2 2 1142.32 1130.41 33.42 o -10 2 2 517.91 494.49 18.60 o -8 2 2 92.48 87.07 5.43 o -6 2 2 216.43 285.84 7.84 o -4 2 2 719.57 695.33 10.52 o -2 2 2 278.36 329.43 6.35 o 0 2 2 434.87 437.88 8.01 o 2 2 2 744.82 631.06 15.23 o 4 2 2 2327.18 2204.50 62.34 o 6 2 2 557.89 523.74 28.42 o 8 2 2 44.14 54.98 8.12 o 10 2 2 54.19 53.48 7.71 o 12 2 2 237.21 228.85 11.26 o 14 2 2 105.52 106.61 23.58 o -17 3 2 18.15 22.96 5.11 o -15 3 2 16.02 24.83 7.12 o -13 3 2 1296.55 1306.56 28.13 o -11 3 2 955.38 985.06 43.95 o -9 3 2 523.24 549.05 23.50 o -7 3 2 290.86 239.30 10.90 o -5 3 2 665.25 618.49 13.03 o -3 3 2 1859.74 1878.67 18.30 o -1 3 2 1109.46 1080.47 18.70 o 1 3 2 898.17 826.06 23.89 o 3 3 2 1306.04 1394.20 24.79 o 5 3 2 4218.19 4512.14 56.63 o 7 3 2 302.27 265.99 12.11 o 9 3 2 112.63 105.82 10.54 o 11 3 2 293.36 280.53 17.23 o 13 3 2 134.84 154.74 11.31 o -16 4 2 0.46 8.67 6.52 o -14 4 2 35.13 38.48 9.15 o -12 4 2 503.59 496.41 19.31 o -10 4 2 589.87 589.98 18.15 o -8 4 2 429.81 436.93 12.85 o -6 4 2 306.87 313.88 13.25 o -4 4 2 732.27 846.30 14.67 o -2 4 2 56.95 82.62 5.61 o 0 4 2 106.92 64.42 8.81 o 2 4 2 566.39 552.22 19.47 o 4 4 2 1714.44 1771.36 41.37 o 6 4 2 716.65 690.75 21.20 o 8 4 2 138.03 134.88 9.06 o 10 4 2 91.53 94.89 7.45 o 12 4 2 78.55 88.75 7.33 o 14 4 2 34.66 30.65 3.35 o -15 5 2 11.92 7.28 5.41 o -13 5 2 260.66 253.85 14.40 o -11 5 2 173.12 193.29 10.28 o -9 5 2 29.10 31.59 4.91 o -7 5 2 47.50 35.99 4.18 o -5 5 2 20.80 14.17 3.48 o -3 5 2 260.78 260.40 12.67 o -1 5 2 110.85 130.97 11.86 o 1 5 2 248.15 267.04 12.90 o 3 5 2 225.43 240.56 10.09 o 5 5 2 324.45 298.07 12.31 o 7 5 2 0.25 9.75 4.61 o 9 5 2 1.52 -1.29 3.60 o 11 5 2 45.00 53.41 5.91 o -14 6 2 19.36 9.38 4.15 o -12 6 2 124.17 115.65 9.17 o -10 6 2 188.29 187.51 20.94 o -8 6 2 230.08 283.68 14.75 o -6 6 2 132.78 145.03 9.75 o -4 6 2 366.29 382.60 14.23 o -2 6 2 7.20 7.00 3.91 o 0 6 2 44.95 64.64 6.24 o 2 6 2 215.06 214.71 10.67 o 4 6 2 444.13 451.92 19.12 o 6 6 2 315.40 328.02 18.17 o 8 6 2 68.89 66.44 8.48 o 10 6 2 37.17 36.75 5.16 o -11 7 2 72.06 87.54 9.56 o -9 7 2 45.32 77.26 11.08 o -7 7 2 9.72 8.51 4.97 o -5 7 2 58.04 60.83 7.70 o -3 7 2 140.88 144.94 10.10 o -1 7 2 66.24 89.43 8.31 o 1 7 2 130.42 136.31 9.07 o 3 7 2 129.10 118.72 9.62 o 5 7 2 143.58 135.18 10.11 o 7 7 2 14.34 17.28 3.80 o -8 8 2 4.16 1.37 3.28 o -6 8 2 0.60 1.58 3.12 o -4 8 2 27.01 31.93 5.02 o -2 8 2 0.67 -0.73 4.31 o 0 8 2 5.30 10.38 3.10 o 2 8 2 22.63 20.81 7.30 o 4 8 2 30.73 28.92 6.48 o -18 0 3 21.11 28.03 11.86 o -16 0 3 11.74 1.47 7.69 o -14 0 3 990.10 840.50 42.54 o -12 0 3 1132.53 1107.23 41.08 o -10 0 3 1645.27 1602.75 82.42 o -8 0 3 2123.93 1791.71 35.05 o -6 0 3 3.47 4.83 1.72 o -4 0 3 1223.58 1411.04 24.63 o -2 0 3 16533.65 15281.49 94.88 o 0 0 3 5863.84 5412.25 62.05 o 2 0 3 8823.60 8598.86 104.53 o 4 0 3 3774.12 4256.38 85.32 o 6 0 3 278.22 313.72 30.16 o 8 0 3 16.48 26.59 6.27 o 10 0 3 322.05 270.35 21.86 o 12 0 3 244.23 336.17 27.31 o 14 0 3 150.77 143.64 10.04 o -19 1 3 21.53 19.81 4.07 o -17 1 3 1.29 -4.41 5.78 o -15 1 3 17.07 12.70 4.21 o -13 1 3 42.05 48.38 5.68 o -11 1 3 718.12 607.49 47.72 o -9 1 3 2284.32 2266.12 52.17 o -7 1 3 5304.41 5130.48 25.89 o -5 1 3 57.51 65.00 2.95 o -3 1 3 413.00 388.98 9.10 o -1 1 3 69.32 60.85 4.60 o 1 1 3 362.29 280.81 17.74 o 3 1 3 9127.48 9529.44 274.20 o 5 1 3 322.59 252.46 13.35 o 7 1 3 430.64 446.25 26.23 o 9 1 3 110.98 104.66 6.98 o 11 1 3 7.80 12.88 4.04 o 13 1 3 91.28 94.93 8.44 o -18 2 3 2.57 9.55 4.18 o -16 2 3 1.02 1.83 5.75 o -14 2 3 174.91 167.62 11.55 o -12 2 3 602.56 586.39 20.68 o -10 2 3 340.47 299.91 17.36 o -8 2 3 52.56 36.99 3.49 o -6 2 3 1532.37 1406.42 16.27 o -4 2 3 22.87 21.35 2.25 o -2 2 3 334.37 281.91 7.14 o 0 2 3 1450.02 1474.43 18.77 o 2 2 3 1639.80 1597.99 27.37 o 4 2 3 1192.93 1106.87 28.99 o 6 2 3 295.88 271.08 15.56 o 8 2 3 4.85 11.95 3.37 o 10 2 3 69.95 68.40 9.77 o 12 2 3 70.22 95.40 9.26 o 14 2 3 37.03 21.45 5.43 o -17 3 3 22.85 23.30 4.30 o -15 3 3 151.91 161.72 11.22 o -13 3 3 145.61 112.66 10.38 o -11 3 3 954.77 988.89 34.59 o -9 3 3 444.68 478.75 21.87 o -7 3 3 2219.53 2225.08 26.76 o -5 3 3 2152.63 2175.93 19.09 o -3 3 3 352.48 254.51 11.92 o -1 3 3 913.29 944.59 23.59 o 1 3 3 2442.85 2499.06 45.30 o 3 3 3 3803.97 3825.11 65.83 o 5 3 3 626.73 626.61 29.64 o 7 3 3 244.10 230.93 13.34 o 9 3 3 78.47 100.47 11.02 o 11 3 3 72.81 94.51 8.48 o 13 3 3 141.07 137.99 11.32 o -16 4 3 2.35 4.45 6.95 o -14 4 3 47.16 41.44 8.81 o -12 4 3 132.30 150.01 11.20 o -10 4 3 558.27 635.44 16.84 o -8 4 3 413.45 436.45 14.32 o -6 4 3 1928.28 1867.24 46.32 o -4 4 3 391.73 364.24 13.55 o -2 4 3 35.69 45.43 5.35 o 0 4 3 210.28 177.97 23.56 o 2 4 3 641.27 616.77 26.61 o 4 4 3 1082.53 1071.61 27.35 o 6 4 3 422.56 439.34 18.36 o 8 4 3 73.55 77.50 7.00 o 10 4 3 68.14 77.41 7.72 o 12 4 3 22.32 22.18 3.37 o -15 5 3 72.65 84.36 7.18 o -13 5 3 49.38 50.62 7.93 o -11 5 3 75.46 79.25 7.54 o -9 5 3 27.84 20.33 3.66 o -7 5 3 66.96 67.62 5.64 o -5 5 3 155.46 227.47 11.60 o -3 5 3 70.71 65.48 5.46 o -1 5 3 135.39 122.66 7.55 o 1 5 3 367.60 377.54 11.28 o 3 5 3 603.83 540.92 16.85 o 5 5 3 12.82 5.67 3.70 o 7 5 3 2.40 2.06 6.33 o 9 5 3 3.11 5.60 4.47 o 11 5 3 14.60 9.81 5.93 o -14 6 3 23.10 16.13 3.62 o -12 6 3 35.94 33.13 7.82 o -10 6 3 185.41 204.65 15.71 o -8 6 3 306.78 343.26 16.36 o -6 6 3 564.74 616.04 28.11 o -4 6 3 110.51 99.00 10.39 o -2 6 3 48.42 42.34 8.97 o 0 6 3 91.07 87.34 9.49 o 2 6 3 225.75 223.55 12.80 o 4 6 3 321.39 320.69 18.55 o 6 6 3 127.16 133.59 10.34 o 8 6 3 68.53 67.64 7.83 o 10 6 3 27.30 33.09 5.34 o -11 7 3 45.14 51.08 8.33 o -9 7 3 52.93 48.23 5.75 o -7 7 3 95.60 77.29 9.10 o -5 7 3 110.94 164.43 11.79 o -3 7 3 44.15 43.90 6.64 o -1 7 3 91.99 100.94 9.39 o 1 7 3 149.23 155.73 14.09 o 3 7 3 189.08 167.56 11.00 o 5 7 3 28.18 29.45 4.80 o 7 7 3 8.26 5.79 2.66 o -8 8 3 11.42 9.43 3.88 o -6 8 3 37.82 30.80 4.13 o -4 8 3 2.55 4.50 3.72 o -2 8 3 2.07 5.71 4.48 o 0 8 3 13.62 19.75 3.66 o 2 8 3 23.29 21.48 6.25 o 4 8 3 19.26 23.28 4.60 o -18 0 4 82.92 87.97 20.90 o -16 0 4 311.23 290.46 49.80 o -14 0 4 86.38 56.64 11.01 o -12 0 4 282.57 316.60 23.79 o -10 0 4 1.18 0.11 3.96 o -8 0 4 14861.83 14821.67 137.06 o -6 0 4 8291.98 7813.12 54.12 o -4 0 4 246.21 228.57 12.62 o -2 0 4 11896.86 11395.40 93.59 o 0 0 4 2488.54 2583.30 48.17 o 2 0 4 4310.59 4324.53 75.81 o 4 0 4 2021.09 1918.93 55.47 o 6 0 4 47.66 39.52 12.21 o 8 0 4 172.33 190.24 12.19 o 10 0 4 8.38 5.76 5.52 o 12 0 4 122.72 123.00 11.21 o 14 0 4 71.43 85.40 8.21 o -19 1 4 11.90 11.56 5.27 o -17 1 4 26.66 36.39 11.23 o -15 1 4 26.15 11.52 3.43 o -13 1 4 3.32 4.11 4.88 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