# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_I _shelx_title ' saam59dal' _shelx_refln_list_code 4 _shelx_F_calc_maximum 247.23 _exptl_crystal_F_000 528.00 _reflns_d_resolution_high 0.8108 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' _cell_length_a 4.9207 _cell_length_b 10.5041 _cell_length_c 20.3572 _cell_angle_alpha 90.000 _cell_angle_beta 100.293 _cell_angle_gamma 90.000 _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 0 748.10 748.38 78.53 o 2 0 0 6214.73 5483.62 547.90 o 3 0 0 1481.23 1443.29 88.97 o 4 0 0 530.08 547.82 41.87 o 5 0 0 114.69 149.04 61.61 o 1 1 0 4594.67 4334.58 268.82 o 2 1 0 174.35 199.68 22.19 o 3 1 0 1018.68 847.02 63.03 o 4 1 0 329.15 321.93 33.43 o 5 1 0 34.54 51.46 38.94 o 0 2 0 30881.80 32115.79 144.23 o 1 2 0 1049.09 1162.31 33.27 o 2 2 0 6050.83 5682.18 171.46 o 3 2 0 379.71 427.82 28.58 o 4 2 0 484.13 467.66 40.47 o 5 2 0 31.43 46.66 37.11 o 1 3 0 7810.90 8618.09 136.76 o 2 3 0 4017.58 4261.77 291.39 o 3 3 0 1594.36 1518.06 55.79 o 4 3 0 177.42 148.26 36.67 o 5 3 0 5.39 16.93 34.18 o 0 4 0 3080.90 3243.99 46.80 o 1 4 0 453.16 490.09 27.85 o 2 4 0 3965.95 4079.01 158.93 o 3 4 0 292.50 307.23 33.09 o 4 4 0 411.31 423.68 33.73 o 5 4 0 62.11 56.48 35.52 o 1 5 0 7897.92 8189.53 169.92 o 2 5 0 498.34 553.83 30.16 o 3 5 0 903.78 927.52 68.00 o 4 5 0 200.40 211.75 38.97 o 5 5 0 55.81 82.33 37.55 o 0 6 0 4989.82 5409.57 165.78 o 1 6 0 41.03 76.78 26.54 o 2 6 0 1740.00 1712.45 31.00 o 3 6 0 1071.36 1019.71 168.27 o 4 6 0 251.05 317.63 47.89 o 5 6 0 74.19 62.55 38.93 o 1 7 0 776.35 747.29 27.56 o 2 7 0 129.41 160.14 44.56 o 3 7 0 593.08 518.42 84.62 o 4 7 0 6.97 8.89 41.51 o 5 7 0 56.15 61.64 40.60 o 0 8 0 987.21 997.38 42.47 o 1 8 0 301.16 366.40 64.43 o 2 8 0 492.18 549.11 74.25 o 3 8 0 381.79 315.66 80.19 o 4 8 0 109.91 139.24 41.53 o 1 9 0 563.51 601.31 68.16 o 2 9 0 91.08 129.00 69.48 o 3 9 0 174.13 165.14 51.62 o 4 9 0 1.64 -7.05 45.33 o 0 10 0 440.47 453.99 63.46 o 1 10 0 0.16 5.30 51.19 o 2 10 0 133.56 181.94 49.67 o 3 10 0 1.08 -30.20 55.08 o 1 11 0 500.46 456.48 51.42 o 2 11 0 41.30 38.53 52.71 o 3 11 0 71.82 34.56 50.32 o 0 12 0 33.69 -71.07 79.99 o 1 12 0 0.39 -5.69 51.68 o 2 12 0 38.82 -14.49 46.19 o -5 1 1 0.60 32.42 50.03 o -4 1 1 0.99 13.56 36.43 o -3 1 1 365.11 420.80 40.84 o -2 1 1 133.36 193.78 30.35 o -1 1 1 541.76 561.07 37.08 o 0 1 1 1.78 10.71 29.16 o 1 1 1 139.42 124.68 30.07 o 2 1 1 1203.22 1200.72 79.69 o 3 1 1 6.89 2.76 25.03 o 4 1 1 22.98 26.01 34.60 o 5 1 1 7.45 15.66 36.91 o -5 2 1 146.51 142.28 51.56 o -4 2 1 0.04 8.58 32.77 o -3 2 1 3.39 12.36 27.96 o -2 2 1 24.74 45.37 31.66 o -1 2 1 49.76 61.15 30.84 o 0 2 1 10.43 14.19 26.68 o 1 2 1 19.19 23.98 31.39 o 2 2 1 741.99 812.67 31.31 o 3 2 1 4.33 14.34 24.26 o 4 2 1 182.92 198.08 31.38 o 5 2 1 31.68 12.21 37.69 o -5 3 1 0.07 11.61 42.46 o -4 3 1 93.23 58.23 38.04 o -3 3 1 1.02 20.46 34.75 o -2 3 1 403.88 496.48 31.59 o -1 3 1 146.14 132.69 27.70 o 0 3 1 149.58 172.03 26.15 o 1 3 1 316.27 308.15 27.29 o 2 3 1 71.47 84.96 28.40 o 3 3 1 1.79 25.87 27.54 o 4 3 1 34.70 34.62 29.15 o 5 3 1 2.39 -1.55 41.35 o -5 4 1 13.11 47.12 36.44 o -4 4 1 14.65 15.42 36.59 o -3 4 1 52.69 5.82 35.01 o -2 4 1 242.50 265.54 29.69 o -1 4 1 338.65 369.00 27.37 o 0 4 1 60.70 75.41 25.31 o 1 4 1 0.31 16.13 26.08 o 2 4 1 424.77 540.58 35.08 o 3 4 1 2.89 19.71 31.84 o 4 4 1 5.73 38.08 29.25 o 5 4 1 35.36 13.75 36.86 o -5 5 1 1.41 5.04 39.01 o -4 5 1 1.22 -14.55 58.67 o -3 5 1 1.50 20.13 33.84 o -2 5 1 26.70 115.62 29.56 o -1 5 1 508.60 571.69 26.81 o 0 5 1 324.62 343.56 25.87 o 1 5 1 76.99 90.97 26.63 o 2 5 1 100.98 211.47 34.02 o 3 5 1 565.87 520.85 46.01 o 4 5 1 20.18 33.16 32.13 o 5 5 1 0.90 34.25 36.10 o -5 6 1 0.71 16.85 40.64 o -4 6 1 5.69 37.71 60.13 o -3 6 1 67.84 73.14 81.51 o -2 6 1 25.99 53.14 28.60 o -1 6 1 837.77 847.03 29.02 o 0 6 1 20.98 24.10 25.93 o 1 6 1 6.00 11.15 24.50 o 2 6 1 2.33 18.14 33.27 o 3 6 1 393.78 310.72 43.37 o 4 6 1 0.03 -8.79 32.48 o 5 6 1 0.88 14.18 37.14 o -5 7 1 1.16 17.82 48.89 o -4 7 1 0.69 3.05 57.69 o -3 7 1 40.27 -4.08 81.16 o -2 7 1 10.53 77.42 48.51 o -1 7 1 1.64 28.63 27.96 o 0 7 1 21.18 26.79 27.55 o 1 7 1 88.35 92.78 27.32 o 2 7 1 28.86 35.19 43.16 o 3 7 1 380.19 328.01 41.94 o 4 7 1 71.94 75.82 41.98 o -4 8 1 4.40 31.12 50.32 o -3 8 1 0.27 19.50 83.86 o -2 8 1 401.93 469.82 74.39 o -1 8 1 58.09 133.15 63.39 o 0 8 1 0.27 19.78 27.00 o 1 8 1 569.99 525.12 59.11 o 2 8 1 4.78 17.92 46.38 o 3 8 1 24.54 -2.32 35.06 o 4 8 1 3.31 30.68 42.56 o -4 9 1 31.27 44.00 45.11 o -3 9 1 31.32 20.60 84.41 o -2 9 1 20.20 82.75 68.79 o -1 9 1 1.09 21.09 66.85 o 0 9 1 7.91 -16.32 42.62 o 1 9 1 630.98 623.01 69.13 o 2 9 1 1.26 6.18 44.79 o 3 9 1 4.68 61.00 43.38 o 4 9 1 12.73 21.22 44.42 o -3 10 1 8.83 -31.55 56.32 o -2 10 1 91.31 64.22 74.25 o -1 10 1 37.18 -17.01 60.70 o 0 10 1 15.17 55.62 62.50 o 1 10 1 247.61 274.20 47.13 o 2 10 1 5.25 4.63 48.39 o 3 10 1 6.02 29.61 46.57 o -3 11 1 0.31 0.46 52.41 o -2 11 1 7.98 30.78 41.08 o -1 11 1 2.95 2.24 50.30 o 0 11 1 7.93 3.47 49.13 o 1 11 1 47.66 31.67 47.74 o 2 11 1 51.61 46.32 44.26 o 3 11 1 24.32 10.38 46.77 o -2 12 1 11.44 33.93 44.58 o -1 12 1 0.53 39.36 53.84 o 0 12 1 5.54 -10.29 49.89 o 1 12 1 5.70 20.90 54.32 o 2 12 1 6.91 36.83 46.64 o -6 0 2 2.29 3.56 82.58 o -5 0 2 238.83 249.63 94.78 o -4 0 2 17.98 38.73 43.41 o -3 0 2 8015.20 8071.46 188.30 o -2 0 2 314.52 342.58 40.10 o -1 0 2 2082.67 2294.96 79.31 o 0 0 2 5228.58 4061.16 57.14 o 1 0 2 4770.21 3983.36 386.82 o 2 0 2 3563.02 3226.43 266.35 o 3 0 2 716.42 654.57 43.82 o 4 0 2 815.95 829.60 50.31 o 5 0 2 0.48 14.58 46.13 o -6 1 2 20.79 40.62 61.79 o -5 1 2 77.21 65.19 51.66 o -4 1 2 595.74 646.76 47.70 o -3 1 2 92.71 106.73 28.41 o -2 1 2 3377.57 3107.44 241.14 o -1 1 2 657.99 619.94 45.41 o 0 1 2 122.38 146.11 33.58 o 1 1 2 5397.61 4968.01 286.79 o 2 1 2 9370.09 8244.81 504.40 o 3 1 2 1772.96 1634.44 121.79 o 4 1 2 378.63 416.60 36.27 o 5 1 2 143.61 149.45 36.13 o -5 2 2 399.13 372.10 54.95 o -4 2 2 70.10 71.50 36.03 o -3 2 2 3380.04 3271.12 357.19 o -2 2 2 606.44 605.94 31.06 o -1 2 2 14430.95 15768.42 201.55 o 0 2 2 2455.80 2700.08 61.84 o 1 2 2 6626.49 6628.90 132.87 o 2 2 2 995.79 863.73 36.76 o 3 2 2 686.57 643.09 44.59 o 4 2 2 1330.71 1180.36 92.49 o 5 2 2 71.01 82.31 40.70 o -5 3 2 179.91 136.34 48.25 o -4 3 2 532.76 514.05 56.94 o -3 3 2 7.43 38.94 40.13 o -2 3 2 4092.86 4077.19 247.35 o -1 3 2 641.32 624.14 29.48 o 0 3 2 17882.36 19761.17 296.14 o 1 3 2 1684.76 1792.71 36.95 o 2 3 2 1888.70 1835.29 109.61 o 3 3 2 1673.85 1601.98 57.28 o 4 3 2 262.00 279.41 27.15 o 5 3 2 92.51 113.74 41.16 o -5 4 2 225.13 288.77 86.77 o -4 4 2 5.29 42.00 46.68 o -3 4 2 1070.63 1101.35 39.90 o -2 4 2 271.55 316.10 31.32 o -1 4 2 4769.54 5058.72 84.45 o 0 4 2 2592.56 2782.62 36.93 o 1 4 2 3875.84 4080.05 41.98 o 2 4 2 977.32 981.20 31.12 o 3 4 2 598.45 603.60 29.01 o 4 4 2 751.30 715.96 51.54 o 5 4 2 40.36 49.40 35.73 o -5 5 2 20.93 39.66 47.92 o -4 5 2 220.37 269.20 69.13 o -3 5 2 0.16 -0.36 30.07 o -2 5 2 3074.56 3017.20 37.70 o -1 5 2 175.19 266.42 26.99 o 0 5 2 2082.28 2159.81 34.16 o 1 5 2 2879.04 2972.01 38.16 o 2 5 2 1029.76 1016.33 36.47 o 3 5 2 162.67 172.42 31.29 o 4 5 2 81.16 89.97 32.00 o 5 5 2 49.25 54.88 36.29 o -5 6 2 47.15 21.89 41.51 o -4 6 2 58.62 53.40 63.01 o -3 6 2 788.41 676.46 64.47 o -2 6 2 85.26 66.18 29.03 o -1 6 2 1885.61 1903.58 31.58 o 0 6 2 2317.08 2542.92 40.01 o 1 6 2 2986.48 3053.07 46.94 o 2 6 2 1381.95 1408.05 37.32 o 3 6 2 90.18 80.50 32.24 o 4 6 2 278.86 290.79 34.00 o 5 6 2 1.05 40.23 36.73 o -5 7 2 5.67 23.63 47.26 o -4 7 2 51.70 41.71 62.83 o -3 7 2 8.18 3.94 62.22 o -2 7 2 1834.89 1825.31 62.46 o -1 7 2 65.88 58.77 28.11 o 0 7 2 1974.75 1963.95 31.28 o 1 7 2 47.12 55.41 30.65 o 2 7 2 643.73 632.64 47.60 o 3 7 2 12.01 35.20 32.92 o 4 7 2 43.91 45.91 34.65 o -4 8 2 6.25 54.55 65.84 o -3 8 2 323.73 295.04 49.91 o -2 8 2 262.47 270.80 49.44 o -1 8 2 1682.02 1699.81 64.43 o 0 8 2 316.71 326.05 39.20 o 1 8 2 2329.77 2260.97 91.63 o 2 8 2 379.91 362.37 37.83 o 3 8 2 18.32 24.81 34.97 o 4 8 2 165.46 124.24 35.30 o -4 9 2 40.03 43.07 46.24 o -3 9 2 0.37 59.83 52.06 o -2 9 2 919.67 838.64 78.12 o -1 9 2 113.96 79.19 40.79 o 0 9 2 605.68 624.68 42.04 o 1 9 2 85.21 94.78 42.60 o 2 9 2 214.78 227.18 42.51 o 3 9 2 146.84 141.79 37.61 o 4 9 2 10.17 8.64 37.24 o -3 10 2 70.20 112.27 88.63 o -2 10 2 11.01 -40.72 75.22 o -1 10 2 84.43 86.00 61.73 o 0 10 2 30.59 48.05 43.54 o 1 10 2 245.25 206.54 51.05 o 2 10 2 116.81 74.58 40.32 o 3 10 2 56.44 51.43 39.55 o -3 11 2 0.02 14.39 41.71 o -2 11 2 168.46 105.41 41.63 o -1 11 2 17.28 -0.57 48.14 o 0 11 2 122.65 128.80 64.29 o 1 11 2 163.43 138.56 41.41 o 2 11 2 27.96 71.13 44.02 o 3 11 2 97.66 83.87 49.33 o -2 12 2 0.23 7.33 44.63 o -1 12 2 105.96 115.66 42.45 o 0 12 2 35.09 28.70 41.13 o 1 12 2 51.74 39.74 41.91 o 2 12 2 6.52 -4.16 47.06 o -6 1 3 6.58 27.65 68.65 o -5 1 3 89.08 103.79 69.47 o -4 1 3 0.86 18.58 37.28 o -3 1 3 2.90 8.68 33.73 o -2 1 3 1.76 6.96 30.30 o -1 1 3 300.97 322.31 42.94 o 0 1 3 187.87 212.57 25.84 o 1 1 3 44.54 43.23 21.70 o 2 1 3 2.53 59.05 21.04 o 3 1 3 0.80 -2.12 23.92 o 4 1 3 359.42 368.25 30.34 o 5 1 3 6.24 -1.86 35.78 o -5 2 3 5.66 5.64 62.01 o -4 2 3 4.03 11.55 37.61 o -3 2 3 441.71 458.68 51.03 o -2 2 3 121.99 256.44 39.57 o -1 2 3 364.55 428.32 36.54 o 0 2 3 104.49 159.63 37.66 o 1 2 3 30.60 46.98 25.98 o 2 2 3 1591.19 1787.81 97.94 o 3 2 3 127.27 96.47 24.42 o 4 2 3 0.24 7.40 27.99 o 5 2 3 3.37 -2.17 38.97 o -5 3 3 65.90 71.24 60.31 o -4 3 3 4.60 5.83 40.20 o -3 3 3 180.22 210.12 44.07 o -2 3 3 153.50 214.67 35.14 o -1 3 3 0.51 3.42 27.58 o 0 3 3 205.50 244.67 31.43 o 1 3 3 592.82 633.83 31.75 o 2 3 3 263.63 320.94 24.50 o 3 3 3 110.20 117.22 25.99 o 4 3 3 206.21 221.83 26.18 o 5 3 3 19.85 33.59 40.32 o -5 4 3 8.89 11.62 47.94 o -4 4 3 83.51 43.90 50.17 o -3 4 3 132.01 141.81 33.43 o -2 4 3 48.65 149.63 31.07 o -1 4 3 747.95 764.26 29.67 o 0 4 3 429.29 465.84 26.14 o 1 4 3 0.37 16.92 28.35 o 2 4 3 203.71 199.70 27.84 o 3 4 3 21.04 10.61 27.02 o 4 4 3 0.48 18.18 28.15 o 5 4 3 4.41 -4.35 36.24 o -5 5 3 0.73 -0.66 46.88 o -4 5 3 31.03 72.66 68.72 o -3 5 3 36.59 56.19 34.02 o -2 5 3 114.19 173.64 30.60 o -1 5 3 5.81 13.01 26.57 o 0 5 3 538.23 607.49 26.73 o 1 5 3 101.91 87.29 28.92 o 2 5 3 38.30 26.36 27.88 o 3 5 3 2.36 7.99 27.28 o 4 5 3 0.38 8.68 32.65 o 5 5 3 4.22 20.08 33.76 o -5 6 3 12.15 7.61 46.05 o -4 6 3 509.23 369.99 72.38 o -3 6 3 4.95 25.77 43.68 o -2 6 3 37.06 76.11 29.86 o -1 6 3 217.79 269.92 28.57 o 0 6 3 344.22 353.31 27.17 o 1 6 3 23.27 17.43 32.63 o 2 6 3 18.76 21.29 34.68 o 3 6 3 280.54 326.01 32.47 o 4 6 3 4.04 26.30 33.62 o 5 6 3 0.08 -0.05 36.22 o -5 7 3 1.78 -53.01 57.17 o -4 7 3 73.37 117.61 66.39 o -3 7 3 42.62 25.33 42.08 o -2 7 3 57.57 93.62 48.77 o -1 7 3 5.74 16.77 28.17 o 0 7 3 133.65 150.18 27.64 o 1 7 3 101.44 105.92 37.47 o 2 7 3 17.51 57.14 35.27 o 3 7 3 63.03 52.09 32.71 o 4 7 3 1.59 10.41 34.48 o -4 8 3 7.11 38.23 61.41 o -3 8 3 3.69 21.24 50.51 o -2 8 3 296.33 302.87 49.51 o -1 8 3 35.54 118.43 44.99 o 0 8 3 83.15 101.53 40.67 o 1 8 3 42.20 -13.35 32.61 o 2 8 3 0.24 35.31 36.54 o 3 8 3 8.67 11.96 34.22 o 4 8 3 0.18 38.40 35.12 o -4 9 3 1.65 40.54 62.14 o -3 9 3 12.13 -3.33 51.93 o -2 9 3 931.73 828.40 78.33 o -1 9 3 13.22 47.15 64.85 o 0 9 3 7.94 17.71 33.52 o 1 9 3 831.04 780.27 36.86 o 2 9 3 4.43 28.28 38.78 o 3 9 3 35.63 44.90 36.85 o 4 9 3 0.00 22.53 38.35 o -3 10 3 7.43 6.70 55.25 o -2 10 3 135.74 130.70 50.68 o -1 10 3 2.51 28.62 63.39 o 0 10 3 37.38 27.32 43.99 o 1 10 3 1.35 44.24 38.20 o 2 10 3 2.54 -14.49 40.98 o 3 10 3 0.07 47.43 38.81 o -3 11 3 20.47 45.99 46.41 o -2 11 3 10.73 -1.79 54.58 o -1 11 3 0.85 18.97 39.66 o 0 11 3 0.10 68.09 48.10 o 1 11 3 0.08 44.05 38.06 o 2 11 3 0.15 11.51 41.93 o -2 12 3 11.90 0.44 44.99 o -1 12 3 0.30 49.55 41.14 o 0 12 3 3.33 -2.87 42.27 o 1 12 3 5.87 -19.85 43.82 o 2 12 3 0.54 25.42 45.41 o -6 0 4 32.42 42.76 100.18 o -5 0 4 0.44 2.49 106.32 o -4 0 4 485.03 520.09 70.38 o -3 0 4 676.00 777.62 70.10 o -2 0 4 2227.53 2240.65 105.22 o -1 0 4 10422.50 10822.07 192.64 o 0 0 4 2890.55 2362.29 43.36 o 1 0 4 2137.76 1858.96 104.35 o 2 0 4 145.95 189.64 30.12 o 3 0 4 2748.60 2405.06 152.99 o 4 0 4 43.70 27.08 46.83 o 5 0 4 202.00 229.25 46.34 o -6 1 4 0.65 14.68 82.61 o -5 1 4 121.29 135.39 77.31 o -4 1 4 14.22 53.51 40.33 o -3 1 4 837.22 768.28 68.03 o -2 1 4 1201.43 1155.21 81.42 o -1 1 4 61122.13 68782.88 347.42 o 0 1 4 10257.82 9975.15 122.45 o 1 1 4 5254.29 4396.51 215.63 o 2 1 4 6456.09 5814.54 259.89 o 3 1 4 119.50 89.84 22.92 o 4 1 4 474.12 459.90 32.96 o 5 1 4 1.12 -15.83 40.41 o -5 2 4 28.80 47.27 66.25 o -4 2 4 502.62 497.71 53.68 o -3 2 4 52.29 41.28 39.15 o -2 2 4 2142.43 2367.11 93.98 o -1 2 4 4289.76 4520.02 105.83 o 0 2 4 479.10 607.03 32.47 o 1 2 4 13121.20 12874.44 417.01 o 2 2 4 97.81 58.23 23.27 o 3 2 4 2130.41 1953.30 78.61 o 4 2 4 157.14 139.66 26.48 o 5 2 4 207.53 187.25 40.80 o -5 3 4 83.93 97.55 62.53 o -4 3 4 95.62 123.17 40.74 o -3 3 4 2007.21 2053.65 88.98 o -2 3 4 1308.69 1346.04 43.70 o -1 3 4 1031.25 1151.63 35.78 o 0 3 4 5427.29 5875.31 171.97 o 1 3 4 1645.78 1685.24 45.82 o 2 3 4 3498.59 3554.43 145.40 o 3 3 4 94.17 90.02 24.08 o 4 3 4 184.89 201.29 27.79 o 5 3 4 13.28 23.63 40.44 o -5 4 4 16.23 47.42 49.15 o -4 4 4 421.92 383.13 73.35 o -3 4 4 3.96 -3.48 43.05 o -2 4 4 2570.81 2777.74 56.20 o -1 4 4 2924.47 2994.24 52.75 o 0 4 4 5376.64 5972.65 144.24 o 1 4 4 8268.79 8982.65 125.84 o 2 4 4 397.08 354.55 25.11 o 3 4 4 1808.68 1765.99 103.65 o 4 4 4 49.05 25.93 28.07 o 5 4 4 193.39 190.05 36.46 o -5 5 4 102.32 71.44 49.18 o -4 5 4 53.62 37.19 68.58 o -3 5 4 1011.85 1029.94 49.62 o -2 5 4 2283.02 2353.84 42.79 o -1 5 4 2323.09 2531.05 73.76 o 0 5 4 408.65 339.35 30.10 o 1 5 4 909.14 953.74 54.93 o 2 5 4 2375.96 2411.26 62.40 o 3 5 4 59.31 82.40 28.29 o 4 5 4 463.72 468.20 28.94 o 5 5 4 0.32 1.49 33.41 o -5 6 4 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