# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_I _shelx_title ' S53 P-1' _shelx_refln_list_code 4 _shelx_F_calc_maximum 231.67 _exptl_crystal_F_000 760.00 _reflns_d_resolution_high 0.8000 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 7.7589 _cell_length_b 14.1430 _cell_length_c 14.3580 _cell_angle_alpha 90.990 _cell_angle_beta 99.560 _cell_angle_gamma 90.680 _shelx_F_squared_multiplier 1.000 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 38.05 35.58 8.60 o 2 0 0 1365.26 1283.90 11.92 o 3 0 0 14.95 9.93 11.05 o 4 0 0 418.31 398.39 15.74 o 5 0 0 96.01 86.53 24.27 o 6 0 0 10.65 38.10 36.89 o 7 0 0 88.20 118.16 38.34 o 8 0 0 74.24 71.27 58.39 o 9 0 0 56.64 12.32 65.10 o -9 1 0 0.00 -55.72 71.50 o -8 1 0 297.11 434.45 73.00 o -7 1 0 87.75 96.43 59.44 o -6 1 0 149.07 236.16 59.93 o -5 1 0 206.38 201.28 22.24 o -4 1 0 13.47 11.14 13.24 o -3 1 0 2092.84 2189.78 18.96 o -2 1 0 6788.90 6838.50 23.04 o -1 1 0 39.88 99.38 10.41 o 1 1 0 16.87 43.93 7.52 o 2 1 0 22257.15 22148.98 74.59 o 3 1 0 527.91 487.84 10.47 o 4 1 0 386.30 318.69 36.24 o 5 1 0 23.55 36.12 23.80 o 6 1 0 782.22 755.94 44.16 o 7 1 0 0.28 -28.66 37.07 o 8 1 0 8.30 32.74 41.40 o 9 1 0 18.13 92.21 65.23 o -9 2 0 7.62 33.96 73.40 o -8 2 0 482.60 471.88 67.93 o -7 2 0 68.83 55.37 61.56 o -6 2 0 391.39 298.78 37.07 o -5 2 0 118.85 123.14 23.14 o -4 2 0 510.01 519.54 17.25 o -3 2 0 438.58 434.02 13.98 o -2 2 0 44258.36 42915.44 61.67 o -1 2 0 1036.04 1059.21 23.43 o 0 2 0 8970.19 9032.31 46.80 o 1 2 0 1674.97 1769.53 14.80 o 2 2 0 19316.12 19745.93 62.57 o 3 2 0 56.99 32.37 10.99 o 4 2 0 17.58 9.10 13.83 o 5 2 0 27.74 16.06 23.91 o 6 2 0 20.85 -25.21 36.59 o 7 2 0 209.04 208.86 39.30 o 8 2 0 86.76 111.96 43.94 o 9 2 0 3.10 34.04 39.86 o -9 3 0 0.67 34.44 71.12 o -8 3 0 0.04 26.86 64.57 o -7 3 0 51.36 64.25 67.08 o -6 3 0 3795.34 3712.02 75.65 o -5 3 0 492.54 490.72 22.75 o -4 3 0 580.64 592.63 18.01 o -3 3 0 61.26 72.60 12.81 o -2 3 0 3180.93 3307.87 20.78 o -1 3 0 173.26 166.04 20.19 o 0 3 0 1.15 6.20 15.15 o 1 3 0 491.57 482.75 17.27 o 2 3 0 1415.97 1405.70 17.22 o 3 3 0 767.44 762.58 14.21 o 4 3 0 18.30 37.03 14.88 o 5 3 0 1856.09 1874.70 33.26 o 6 3 0 134.36 160.19 39.50 o 7 3 0 406.64 462.74 41.38 o 8 3 0 2.47 -2.80 41.43 o 9 3 0 25.16 -1.75 43.28 o -9 4 0 17.69 89.33 68.50 o -8 4 0 327.95 302.80 75.74 o -7 4 0 219.32 198.14 68.83 o -6 4 0 215.41 188.53 45.82 o -5 4 0 37.75 46.06 20.59 o -4 4 0 2.88 0.28 16.14 o -3 4 0 249.88 260.18 11.29 o -2 4 0 2906.47 2670.28 50.29 o -1 4 0 831.62 824.92 25.85 o 0 4 0 14957.79 15347.77 141.46 o 1 4 0 1945.76 2134.22 59.28 o 2 4 0 1754.45 1881.95 27.43 o 3 4 0 11.07 15.93 13.65 o 4 4 0 248.08 282.80 19.33 o 5 4 0 381.14 372.83 27.63 o 6 4 0 117.22 105.29 36.44 o 7 4 0 253.01 230.78 40.02 o 8 4 0 37.23 53.66 38.42 o 9 4 0 54.24 92.59 81.95 o -9 5 0 0.36 4.38 72.57 o -8 5 0 900.10 856.04 69.68 o -7 5 0 116.90 90.53 43.34 o -6 5 0 1045.54 1105.55 40.85 o -5 5 0 99.27 60.94 33.14 o -4 5 0 783.70 793.41 19.34 o -3 5 0 15.50 26.16 12.49 o -2 5 0 145.67 142.96 11.90 o -1 5 0 4093.80 4286.78 78.72 o 0 5 0 31.57 46.27 16.97 o 1 5 0 6462.43 6291.70 59.58 o 2 5 0 258.83 232.19 21.18 o 3 5 0 2677.04 2715.55 33.73 o 4 5 0 430.83 407.06 26.34 o 5 5 0 201.74 198.41 22.90 o 6 5 0 2.88 29.46 38.92 o 7 5 0 31.96 56.01 39.21 o 8 5 0 7.73 25.14 54.16 o 9 5 0 3.79 96.91 60.16 o -9 6 0 20.58 160.31 82.64 o -8 6 0 4.70 -39.70 72.89 o -7 6 0 76.46 93.80 46.32 o -6 6 0 0.37 16.29 33.25 o -5 6 0 242.26 244.14 33.93 o -4 6 0 488.71 463.69 32.41 o -3 6 0 81.79 69.76 14.56 o -2 6 0 284.03 279.29 12.15 o -1 6 0 168.53 182.30 28.26 o 0 6 0 2247.30 2388.28 32.54 o 1 6 0 779.14 752.75 20.81 o 2 6 0 969.09 953.42 19.82 o 3 6 0 157.76 111.76 23.37 o 4 6 0 10.42 1.05 34.89 o 5 6 0 0.34 -1.29 37.25 o 6 6 0 0.81 -2.39 55.47 o 7 6 0 203.85 279.38 62.25 o 8 6 0 1.02 0.74 61.28 o -8 7 0 177.36 84.75 75.75 o -7 7 0 144.70 198.87 53.21 o -6 7 0 586.58 640.36 37.98 o -5 7 0 406.66 397.68 36.20 o -4 7 0 4.41 24.69 33.62 o -3 7 0 1683.18 1686.47 34.09 o -2 7 0 21.41 -17.83 31.37 o -1 7 0 11.27 7.64 30.32 o 0 7 0 1.02 8.59 18.49 o 1 7 0 54.69 65.33 19.55 o 2 7 0 14.36 -10.29 18.53 o 3 7 0 2130.75 2122.95 45.62 o 4 7 0 274.19 216.19 60.81 o 5 7 0 914.99 949.34 44.79 o 6 7 0 26.66 51.55 57.01 o 7 7 0 442.99 467.29 66.10 o 8 7 0 60.77 70.99 56.70 o -8 8 0 80.13 84.77 77.49 o -7 8 0 28.91 67.89 54.04 o -6 8 0 0.36 -21.66 35.34 o -5 8 0 337.18 300.20 35.31 o -4 8 0 81.75 64.83 33.11 o -3 8 0 715.13 716.04 41.02 o -2 8 0 142.84 99.15 36.36 o -1 8 0 764.58 759.42 34.82 o 0 8 0 13.78 5.24 19.03 o 1 8 0 3073.80 2997.98 33.93 o 2 8 0 3181.27 3164.99 65.42 o 3 8 0 33.13 37.94 60.87 o 4 8 0 273.08 254.30 63.01 o 5 8 0 7.76 18.52 40.27 o 6 8 0 28.40 5.09 54.18 o 7 8 0 118.29 106.09 56.02 o 8 8 0 11.58 112.93 58.68 o -8 9 0 6.31 -2.81 63.84 o -7 9 0 92.25 145.90 53.47 o -6 9 0 0.21 11.04 37.59 o -5 9 0 2.44 -7.18 36.36 o -4 9 0 25.13 66.33 35.74 o -3 9 0 0.22 9.22 40.36 o -2 9 0 36.80 59.18 42.41 o -1 9 0 1.36 -6.01 39.50 o 0 9 0 23.24 -0.28 19.67 o 1 9 0 636.25 576.22 26.75 o 2 9 0 631.76 466.94 96.00 o 3 9 0 517.35 525.83 71.50 o 4 9 0 266.65 228.08 67.22 o 5 9 0 21.27 0.49 41.78 o 6 9 0 0.76 -59.28 59.28 o 7 9 0 27.13 -1.77 49.70 o 8 9 0 10.11 11.11 58.38 o -7 10 0 12.32 26.95 50.56 o -6 10 0 4.66 23.39 39.22 o -5 10 0 248.11 187.16 37.20 o -4 10 0 17.69 59.00 36.46 o -3 10 0 97.41 104.19 43.56 o -2 10 0 433.42 472.41 47.27 o -1 10 0 78.49 59.18 44.86 o 0 10 0 459.12 401.46 44.81 o 1 10 0 619.73 595.31 54.95 o 2 10 0 341.91 338.51 103.84 o 3 10 0 1150.13 1091.84 82.66 o 4 10 0 231.33 198.89 67.87 o 5 10 0 0.74 -42.92 42.92 o 6 10 0 3.19 -4.45 58.44 o 7 10 0 0.12 63.19 57.52 o -7 11 0 8.22 7.42 55.70 o -6 11 0 144.03 114.19 40.46 o -5 11 0 222.20 210.24 38.02 o -4 11 0 74.25 130.08 36.38 o -3 11 0 560.77 585.81 48.36 o -2 11 0 2.32 2.69 46.45 o -1 11 0 82.55 115.51 46.63 o 0 11 0 69.13 94.55 46.20 o 1 11 0 309.89 378.80 79.03 o 2 11 0 5.40 39.90 80.28 o 3 11 0 353.91 343.95 79.34 o 4 11 0 18.83 -46.36 73.73 o 5 11 0 35.98 38.19 63.18 o 6 11 0 101.39 178.06 56.68 o 7 11 0 0.24 19.75 68.33 o -7 12 0 0.05 1.57 67.03 o -6 12 0 8.07 22.81 41.90 o -5 12 0 26.50 10.63 36.35 o -4 12 0 92.26 55.21 47.47 o -3 12 0 3.36 32.20 77.40 o -2 12 0 25.16 25.58 46.38 o -1 12 0 1420.31 1418.43 58.69 o 0 12 0 536.83 564.32 50.82 o 1 12 0 1506.00 1541.29 95.31 o 2 12 0 21.75 6.83 71.67 o 3 12 0 4.75 -38.61 71.18 o 4 12 0 79.91 48.74 77.88 o 5 12 0 31.10 2.96 69.91 o 6 12 0 19.25 77.82 53.99 o -6 13 0 2.47 85.63 82.09 o -5 13 0 65.89 98.96 51.31 o -4 13 0 6.51 -7.84 51.32 o -3 13 0 19.11 -33.36 74.63 o -2 13 0 62.16 61.07 47.29 o -1 13 0 10.02 2.30 46.54 o 0 13 0 46.70 45.08 46.58 o 1 13 0 211.11 220.42 75.30 o 2 13 0 200.86 222.66 79.83 o 3 13 0 11.03 -20.89 70.00 o 4 13 0 146.04 126.07 83.94 o 5 13 0 1.57 -34.51 79.18 o 6 13 0 4.37 14.06 54.90 o -5 14 0 39.02 60.70 47.41 o -4 14 0 0.14 -43.84 54.32 o -3 14 0 13.67 -71.72 80.03 o -2 14 0 20.24 -46.61 46.61 o -1 14 0 17.31 -42.41 44.67 o 0 14 0 25.90 -49.79 78.24 o 1 14 0 33.88 -0.12 81.57 o 2 14 0 449.15 265.83 84.50 o 3 14 0 23.57 -15.51 82.58 o 4 14 0 15.33 -64.10 84.63 o 5 14 0 0.04 52.03 87.41 o -5 15 0 63.70 183.27 117.86 o -4 15 0 118.73 111.98 54.77 o -3 15 0 62.07 48.22 71.07 o -2 15 0 19.51 -51.77 51.77 o -1 15 0 24.75 25.82 60.07 o 0 15 0 0.56 -19.56 69.33 o 1 15 0 214.52 153.55 76.99 o 2 15 0 2.47 -53.83 74.23 o 3 15 0 25.39 -23.67 87.38 o 4 15 0 143.99 87.01 82.02 o -4 16 0 21.62 171.35 62.05 o -3 16 0 11.05 220.69 93.19 o -2 16 0 67.98 79.02 54.10 o -1 16 0 39.81 2.84 64.36 o 0 16 0 245.31 77.45 85.21 o 1 16 0 18.77 -27.05 82.52 o 2 16 0 19.50 -34.54 88.88 o 3 16 0 31.62 -9.95 69.93 o -2 17 0 33.12 108.59 48.40 o -1 17 0 0.27 -43.31 80.63 o 0 17 0 1.64 38.24 78.92 o 1 17 0 2.77 -54.09 89.18 o 2 17 0 93.94 40.77 76.39 o -2 -17 1 19.06 -86.98 86.98 o -1 -17 1 24.02 -41.32 71.46 o 0 -17 1 1.30 -78.33 78.33 o 2 -17 1 45.49 59.23 84.30 o -4 -16 1 13.15 -83.35 95.49 o -3 -16 1 104.83 -16.66 91.80 o -2 -16 1 60.74 5.55 70.56 o -1 -16 1 150.42 124.87 77.96 o 0 -16 1 16.72 42.78 69.20 o 1 -16 1 140.28 91.61 52.10 o 2 -16 1 5.28 -54.44 54.44 o 3 -16 1 5.30 -73.17 73.17 o 4 -16 1 11.25 3.48 57.49 o -5 -15 1 1.03 -57.74 72.79 o -4 -15 1 41.00 -76.65 76.65 o -3 -15 1 8.58 -30.69 69.53 o -2 -15 1 29.45 113.33 84.47 o -1 -15 1 0.42 168.02 87.76 o 0 -15 1 0.01 12.08 69.44 o 1 -15 1 26.22 139.47 52.65 o 2 -15 1 14.14 -28.49 50.56 o 3 -15 1 33.38 0.13 80.81 o 4 -15 1 46.78 16.48 51.46 o 5 -15 1 92.48 181.74 87.56 o -5 -14 1 13.07 -16.40 82.45 o -4 -14 1 14.81 -23.10 79.40 o -3 -14 1 11.95 -8.23 82.90 o -2 -14 1 22.84 94.88 82.72 o -1 -14 1 209.98 162.26 83.59 o 0 -14 1 43.34 31.18 77.42 o 1 -14 1 349.81 336.02 54.05 o 2 -14 1 161.31 247.06 48.48 o 3 -14 1 511.93 652.50 89.50 o 4 -14 1 7.11 -21.32 48.84 o 5 -14 1 3.75 35.44 93.75 o -6 -13 1 41.00 16.14 60.62 o -5 -13 1 29.40 -28.00 80.23 o -4 -13 1 75.29 86.02 80.96 o -3 -13 1 241.95 272.86 76.59 o -2 -13 1 0.13 -46.96 72.07 o -1 -13 1 80.57 22.38 78.01 o 0 -13 1 14.09 20.42 44.72 o 1 -13 1 9.95 25.87 49.40 o 2 -13 1 6.04 34.54 45.47 o 3 -13 1 974.21 1000.07 81.77 o 4 -13 1 110.78 131.23 53.03 o 5 -13 1 239.51 247.56 48.45 o 6 -13 1 143.31 131.28 78.07 o -7 -12 1 0.54 -63.73 63.73 o -6 -12 1 1.09 -12.01 59.61 o -5 -12 1 80.99 32.18 74.99 o -4 -12 1 4.54 42.64 67.46 o -3 -12 1 352.95 380.24 82.17 o -2 -12 1 11.41 -29.32 78.58 o -1 -12 1 1332.16 1264.69 88.99 o 0 -12 1 395.08 398.14 50.92 o 1 -12 1 475.84 399.80 51.32 o 2 -12 1 144.37 124.24 44.63 o 3 -12 1 232.43 196.00 75.02 o 4 -12 1 45.57 57.26 42.56 o 5 -12 1 0.51 28.98 51.24 o 6 -12 1 2.01 -36.15 48.93 o 7 -12 1 7.91 65.50 55.19 o -7 -11 1 4.88 29.25 67.23 o -6 -11 1 6.84 36.80 48.83 o -5 -11 1 0.25 -72.24 72.24 o -4 -11 1 22.39 15.48 67.18 o -3 -11 1 465.96 440.18 75.07 o -2 -11 1 3.50 -12.18 79.72 o -1 -11 1 726.15 725.75 46.28 o 0 -11 1 0.03 -13.46 44.36 o 1 -11 1 1284.57 1267.17 53.50 o 2 -11 1 307.02 276.38 46.53 o 3 -11 1 670.34 653.01 51.12 o 4 -11 1 26.24 24.81 36.52 o 5 -11 1 25.88 26.86 37.35 o 6 -11 1 27.18 -12.35 48.98 o 7 -11 1 0.18 41.76 53.25 o -7 -10 1 15.67 54.87 58.69 o -6 -10 1 28.36 42.30 62.06 o -5 -10 1 135.97 125.00 67.46 o -4 -10 1 27.44 44.92 71.20 o -3 -10 1 188.09 190.24 78.47 o -2 -10 1 92.05 136.41 74.23 o -1 -10 1 779.08 763.14 43.58 o 0 -10 1 1167.17 1257.09 49.79 o 1 -10 1 1385.01 1320.13 75.29 o 2 -10 1 317.59 310.55 45.62 o 3 -10 1 565.00 549.12 34.73 o 4 -10 1 388.21 345.78 37.14 o 5 -10 1 0.45 11.51 35.08 o 6 -10 1 21.40 8.66 46.41 o 7 -10 1 1.86 0.48 51.66 o -8 -9 1 3.18 3.08 54.30 o -7 -9 1 138.64 171.55 51.84 o -6 -9 1 37.39 42.15 59.47 o -5 -9 1 1636.04 1583.29 49.39 o -4 -9 1 39.66 57.73 71.16 o -3 -9 1 664.51 678.75 72.23 o -2 -9 1 92.95 58.73 34.99 o -1 -9 1 169.31 164.46 26.29 o 0 -9 1 0.12 21.45 22.30 o 1 -9 1 7.21 -4.97 40.16 o 2 -9 1 389.05 375.04 44.72 o 3 -9 1 160.53 189.45 33.14 o 4 -9 1 4127.90 3864.39 51.86 o 5 -9 1 126.70 157.69 33.35 o 6 -9 1 6.00 -5.88 51.15 o 7 -9 1 140.06 135.37 55.81 o 8 -9 1 7.23 42.43 94.10 o -8 -8 1 18.94 114.88 53.93 o -7 -8 1 2.53 -20.56 54.11 o -6 -8 1 92.47 71.89 57.31 o -5 -8 1 169.81 217.75 41.50 o -4 -8 1 30.72 8.24 65.42 o -3 -8 1 1910.18 1983.19 80.12 o -2 -8 1 111.36 90.48 21.03 o -1 -8 1 48.82 27.79 20.95 o 0 -8 1 764.02 787.06 23.97 o 1 -8 1 312.65 314.70 36.53 o 2 -8 1 962.99 1005.40 43.34 o 3 -8 1 197.41 199.18 30.93 o 4 -8 1 252.45 241.55 33.80 o 5 -8 1 1.84 13.31 35.42 o 6 -8 1 493.45 487.06 50.26 o 7 -8 1 11.72 5.32 48.78 o 8 -8 1 18.32 57.33 104.53 o -8 -7 1 6.86 45.13 61.73 o -7 -7 1 132.56 91.97 62.34 o -6 -7 1 303.82 356.46 58.83 o -5 -7 1 70.74 73.82 36.76 o -4 -7 1 292.24 259.44 61.62 o -3 -7 1 2006.98 2127.91 70.87 o -2 -7 1 9.42 0.21 18.71 o -1 -7 1 39.65 42.03 20.22 o 0 -7 1 4.49 17.54 31.01 o 1 -7 1 20.10 12.26 30.89 o 2 -7 1 5082.11 5172.17 101.07 o 3 -7 1 15.70 49.28 27.11 o 4 -7 1 2.90 15.42 32.17 o 5 -7 1 223.54 196.73 35.36 o 6 -7 1 2019.49 2160.44 62.49 o 7 -7 1 134.95 112.51 49.18 o 8 -7 1 11.81 59.40 60.87 o -9 -6 1 74.60 78.01 59.71 o -8 -6 1 23.57 65.80 58.78 o -7 -6 1 11.75 42.25 60.03 o -6 -6 1 45.03 36.24 28.09 o -5 -6 1 145.20 139.65 29.04 o -4 -6 1 263.18 262.81 29.18 o -3 -6 1 491.02 528.08 32.65 o -2 -6 1 888.52 874.50 20.82 o -1 -6 1 1039.74 1069.41 22.69 o 0 -6 1 4653.27 4322.46 45.46 o 1 -6 1 694.71 723.16 31.17 o 2 -6 1 209.99 242.43 30.01 o 3 -6 1 128.45 115.25 14.42 o 4 -6 1 82.73 62.62 29.69 o 5 -6 1 174.96 160.86 34.62 o 6 -6 1 187.37 185.89 48.75 o 7 -6 1 56.50 35.04 45.37 o 8 -6 1 53.24 95.56 65.70 o -9 -5 1 0.10 16.30 68.55 o -8 -5 1 93.29 66.70 39.54 o -7 -5 1 183.24 174.37 40.11 o -6 -5 1 307.87 252.22 29.52 o -5 -5 1 1093.06 1092.49 51.48 o -4 -5 1 0.78 -4.57 19.91 o -3 -5 1 249.05 273.92 22.44 o -2 -5 1 56.69 56.82 14.70 o -1 -5 1 530.51 543.90 19.26 o 0 -5 1 5.65 -0.06 25.97 o 1 -5 1 497.55 509.83 30.96 o 2 -5 1 1286.59 1220.21 38.41 o 3 -5 1 0.68 12.22 13.36 o 4 -5 1 4254.77 4227.33 35.41 o 5 -5 1 21.59 3.93 24.13 o 6 -5 1 0.58 23.74 45.64 o 7 -5 1 20.12 -3.00 44.63 o 8 -5 1 159.35 208.46 73.39 o 9 -5 1 6.48 78.63 66.39 o -9 -4 1 14.87 1.44 40.15 o -8 -4 1 12.79 -5.27 36.86 o -7 -4 1 27.33 29.63 37.20 o -6 -4 1 12.38 15.59 27.92 o -5 -4 1 12.99 25.35 25.96 o -4 -4 1 2676.91 2648.18 28.26 o -3 -4 1 409.36 439.17 16.69 o -2 -4 1 2195.70 2045.31 28.91 o -1 -4 1 284.30 300.79 17.32 o 0 -4 1 4021.31 3784.62 188.85 o 1 -4 1 43.08 27.18 23.42 o 2 -4 1 1738.21 1734.90 25.93 o 3 -4 1 38.97 31.05 12.71 o 4 -4 1 249.64 263.50 20.54 o 5 -4 1 177.98 169.92 21.87 o 6 -4 1 3.34 23.21 30.08 o 7 -4 1 208.22 230.42 68.77 o 8 -4 1 217.44 251.97 62.93 o 9 -4 1 0.91 30.92 73.75 o -9 -3 1 1.10 -38.24 38.24 o -8 -3 1 1.28 30.45 38.12 o -7 -3 1 156.47 146.86 39.33 o -6 -3 1 490.95 515.44 32.47 o -5 -3 1 56.50 52.67 24.47 o -4 -3 1 1485.34 1524.40 19.07 o -3 -3 1 15.18 17.77 11.92 o -2 -3 1 2214.47 2294.67 20.50 o -1 -3 1 5.22 9.21 14.75 o 0 -3 1 47.89 48.89 16.61 o 1 -3 1 7.48 8.15 15.12 o 2 -3 1 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