# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_s92 _shelx_title ' 94SRC129' _shelx_refln_list_code 4 _shelx_F_calc_maximum 414.06 _exptl_crystal_F_000 1420.00 _reflns_d_resolution_high 0.8308 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 16.2086 _cell_length_b 11.8714 _cell_length_c 15.9009 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _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 6 0 0 39486.91 51847.50 340.88 o 7 0 0 2752.43 2698.80 168.35 o 8 0 0 59972.33 71003.19 2893.04 o 9 0 0 280.76 291.49 34.70 o 10 0 0 4579.84 6182.03 654.51 o 11 0 0 402.75 456.82 49.08 o 1 1 0 64557.21 63422.33 9510.44 o 2 1 0 37151.04 57103.08 1808.06 o 3 1 0 27617.32 18583.25 763.34 o 4 1 0 7156.06 9400.54 274.43 o 5 1 0 841.88 301.83 35.46 o 6 1 0 1063.71 640.00 50.73 o 7 1 0 48413.82 47365.36 634.30 o 8 1 0 397.80 298.96 28.31 o 9 1 0 6089.13 6675.63 306.60 o 10 1 0 410.31 456.82 85.12 o 11 1 0 3535.23 3476.28 154.25 o 12 1 0 780.28 600.16 82.25 o 0 2 0 24211.25 28881.94 434.74 o 1 2 0 31297.94 37552.01 1447.45 o 2 2 0 1395.48 1503.50 90.81 o 3 2 0 3481.84 1447.89 205.16 o 4 2 0 5683.71 5244.10 620.52 o 5 2 0 19168.63 17915.58 513.52 o 6 2 0 1386.72 1328.46 83.28 o 7 2 0 4582.43 5636.96 138.02 o 8 2 0 381.22 312.90 46.81 o 9 2 0 6516.74 5633.57 233.46 o 10 2 0 558.38 604.17 56.69 o 11 2 0 2666.17 2840.20 157.26 o 12 2 0 1043.76 852.23 141.72 o 1 3 0 163.00 1599.57 1004.02 o 2 3 0 36984.79 25995.79 370.28 o 3 3 0 615.89 182.27 58.86 o 4 3 0 3049.48 2177.53 136.91 o 5 3 0 2063.80 4583.63 417.85 o 6 3 0 20808.72 19835.02 1252.14 o 7 3 0 4449.79 4794.71 134.57 o 8 3 0 2938.80 2518.34 184.69 o 9 3 0 323.42 200.05 55.25 o 10 3 0 4452.23 5149.63 156.97 o 11 3 0 6.71 54.89 68.32 o 12 3 0 3725.14 4135.51 216.25 o 0 4 0 37310.80 43858.02 767.06 o 1 4 0 14837.86 14130.75 341.04 o 2 4 0 2328.45 3600.02 389.14 o 3 4 0 7913.36 7251.74 246.87 o 4 4 0 186.96 81.90 158.22 o 5 4 0 9353.65 7505.33 628.28 o 6 4 0 5950.90 6624.77 348.29 o 7 4 0 4851.19 4298.49 178.02 o 8 4 0 11512.43 13258.22 683.44 o 9 4 0 1035.83 844.93 98.73 o 10 4 0 703.23 729.92 95.31 o 11 4 0 454.41 384.72 91.36 o 12 4 0 299.90 323.18 78.45 o 1 5 0 1560.87 1731.24 164.02 o 2 5 0 1019.95 2197.86 178.74 o 3 5 0 834.91 793.41 120.79 o 4 5 0 4881.86 5827.93 373.23 o 5 5 0 260.04 317.01 111.00 o 6 5 0 628.48 401.91 123.23 o 7 5 0 811.44 883.59 139.72 o 8 5 0 780.73 754.02 118.58 o 9 5 0 385.77 301.16 81.50 o 10 5 0 1774.12 2115.66 129.78 o 11 5 0 233.95 170.06 81.10 o 12 5 0 3419.74 3500.25 191.72 o 13 5 0 310.53 318.31 166.22 o 0 6 0 6058.19 10748.70 485.22 o 1 6 0 25636.38 27105.84 561.27 o 2 6 0 4071.97 6677.36 278.27 o 3 6 0 8319.34 7050.73 1295.23 o 4 6 0 62.81 230.04 145.27 o 5 6 0 13167.63 13176.42 749.55 o 6 6 0 299.95 295.75 95.70 o 7 6 0 1277.61 1272.03 166.53 o 8 6 0 3943.44 3872.91 222.43 o 9 6 0 3017.58 3263.41 237.47 o 10 6 0 1912.61 2110.17 143.69 o 11 6 0 50.64 24.85 358.26 o 12 6 0 23.31 95.47 108.95 o 13 6 0 605.85 1007.20 241.25 o 1 7 0 4272.47 5116.34 284.11 o 2 7 0 25548.64 28081.69 553.50 o 3 7 0 3717.16 5684.49 294.57 o 4 7 0 2582.20 1943.14 228.73 o 5 7 0 772.12 1091.67 165.97 o 6 7 0 13895.23 14616.03 609.58 o 7 7 0 2438.19 2258.70 228.99 o 8 7 0 1197.48 1402.51 206.10 o 9 7 0 5055.04 4971.70 274.85 o 10 7 0 2085.76 2445.95 247.42 o 11 7 0 250.27 138.17 95.77 o 12 7 0 1221.32 1887.40 310.04 o 13 7 0 395.83 130.68 190.08 o 0 8 0 1019.00 873.14 312.24 o 1 8 0 4648.78 4003.03 448.77 o 2 8 0 1322.48 1730.99 242.42 o 3 8 0 448.21 201.24 289.90 o 4 8 0 11253.77 14311.28 446.10 o 5 8 0 5161.72 5309.84 298.54 o 6 8 0 1367.69 1715.85 232.94 o 7 8 0 407.29 308.24 121.46 o 8 8 0 15.86 53.56 654.91 o 9 8 0 691.12 868.22 191.39 o 10 8 0 435.61 480.40 157.86 o 11 8 0 315.60 355.26 176.11 o 12 8 0 609.31 439.28 186.44 o 13 8 0 1159.41 1182.11 293.84 o 1 9 0 5033.71 4858.24 466.02 o 2 9 0 1366.15 1527.80 225.11 o 3 9 0 5512.96 5544.02 351.95 o 4 9 0 440.72 516.54 165.48 o 5 9 0 1890.49 2060.35 264.13 o 6 9 0 775.35 734.81 188.27 o 7 9 0 2917.85 3308.44 269.08 o 8 9 0 92.10 171.88 258.01 o 9 9 0 0.68 13.47 3074.43 o 10 9 0 298.52 146.50 181.88 o 11 9 0 1389.28 2022.27 242.35 o 12 9 0 269.86 37.09 517.30 o 1 10 0 0.64 113.44 297.52 o 2 10 0 8.23 77.19 378.42 o 3 10 0 58.19 195.32 202.26 o 4 10 0 3638.10 4104.12 322.23 o 5 10 0 6.22 101.31 290.75 o 6 10 0 1192.53 1260.86 228.55 o 7 10 0 51.71 139.46 304.91 o 8 10 0 4550.91 4980.73 357.98 o 9 10 0 143.51 152.76 243.60 o 10 10 0 1.88 103.66 293.88 o 11 10 0 26.10 31.89 556.83 o 12 10 0 86.08 109.06 200.21 o 1 11 0 7727.88 7751.73 606.57 o 2 11 0 240.42 233.76 215.67 o 3 11 0 302.42 226.34 224.84 o 4 11 0 161.91 257.48 287.57 o 5 11 0 518.58 534.75 305.19 o 6 11 0 0.27 25.51 1235.47 o 7 11 0 2688.27 2599.74 372.03 o 8 11 0 29.60 88.30 311.77 o 9 11 0 3602.76 2599.74 431.31 o 10 11 0 5.66 70.46 270.75 o 11 11 0 302.23 70.06 217.99 o 0 12 0 356.90 342.08 315.33 o 1 12 0 440.67 424.48 237.77 o 2 12 0 277.76 247.03 213.85 o 3 12 0 713.59 807.02 334.45 o 4 12 0 266.20 262.87 251.58 o 5 12 0 385.05 377.35 219.10 o 6 12 0 92.01 125.25 290.37 o 7 12 0 763.18 625.35 303.13 o 8 12 0 308.32 250.54 173.75 o 10 12 0 393.78 270.71 233.88 o 1 13 0 570.89 538.79 348.85 o 2 13 0 1876.70 1731.63 396.16 o 3 13 0 89.41 24.35 1511.66 o 4 13 0 71.36 58.01 589.31 o 5 13 0 47.77 45.38 653.86 o 6 13 0 1124.69 883.05 283.77 o 7 13 0 756.31 648.82 254.72 o 8 13 0 271.41 121.38 212.50 o -12 1 1 940.38 763.10 71.65 o -11 1 1 418.90 333.21 55.04 o -10 1 1 269.53 197.26 49.54 o -9 1 1 3119.02 3109.11 105.34 o -8 1 1 537.45 740.71 73.79 o -7 1 1 33399.88 35969.85 1714.79 o -6 1 1 12432.83 14230.86 447.39 o -5 1 1 88.55 300.62 43.56 o -4 1 1 3265.54 5514.03 401.12 o -3 1 1 19508.63 13962.76 617.19 o -2 1 1 30719.79 46026.45 1384.01 o -1 1 1 80231.58 111501.53 2053.40 o 0 1 1 48.31 29.87 49.01 o 1 1 1 51965.22 53362.66 2299.37 o 2 1 1 47824.59 68485.75 1505.58 o 3 1 1 5703.90 1619.36 66.94 o 4 1 1 13772.51 23968.58 525.40 o 5 1 1 1946.90 888.67 97.49 o 6 1 1 1027.53 691.72 90.60 o 7 1 1 29941.23 35319.01 360.57 o 8 1 1 336.37 281.58 47.07 o 9 1 1 13894.84 17586.61 242.87 o 10 1 1 1484.37 1294.61 73.74 o -12 2 1 105.90 64.08 46.31 o -11 2 1 109.11 106.36 48.22 o -10 2 1 6628.05 7825.93 319.33 o -9 2 1 699.80 736.61 76.91 o -8 2 1 26681.06 25657.19 289.77 o -7 2 1 2917.78 2916.91 111.17 o -6 2 1 29416.92 30702.83 881.43 o -5 2 1 7319.79 9306.71 440.60 o -4 2 1 11515.08 5048.21 294.71 o -3 2 1 6.87 1712.30 984.30 o -1 2 1 17.83 128.72 46.05 o 1 2 1 1938.74 4273.97 435.09 o 2 2 1 67.03 574.82 323.04 o 3 2 1 12733.16 18113.41 991.39 o 4 2 1 34366.86 25257.33 562.39 o 5 2 1 1680.76 2471.23 169.39 o 6 2 1 22644.63 31591.70 1832.61 o 7 2 1 1540.82 1423.81 52.18 o 8 2 1 17996.79 17872.34 248.22 o 9 2 1 781.03 600.59 115.39 o 10 2 1 4411.58 3973.66 196.99 o 11 2 1 596.68 653.65 105.91 o 12 2 1 121.33 142.92 53.34 o -13 3 1 1413.66 1959.43 212.32 o -12 3 1 515.33 552.42 79.59 o -11 3 1 1257.57 1320.26 102.70 o -10 3 1 562.53 543.61 98.72 o -9 3 1 213.12 269.03 58.48 o -8 3 1 2614.15 2484.54 127.01 o -7 3 1 17491.25 17947.04 879.34 o -6 3 1 189.09 410.06 57.25 o -4 3 1 785.52 2172.60 127.43 o -3 3 1 30131.81 23562.63 331.11 o -2 3 1 39426.76 50914.78 1244.61 o -1 3 1 28059.21 30590.47 855.71 o 0 3 1 10.08 66.49 208.81 o 1 3 1 48594.01 55360.27 5463.93 o 2 3 1 5487.23 4098.21 168.05 o 3 3 1 7347.09 3428.40 173.79 o 4 3 1 8377.09 10966.65 235.32 o 6 3 1 1571.59 1060.74 104.75 o 7 3 1 20975.64 24901.49 1576.39 o 8 3 1 4793.87 4925.79 126.43 o 9 3 1 311.96 466.60 72.55 o 10 3 1 1894.99 2139.94 105.82 o 11 3 1 1129.85 1594.73 187.48 o 12 3 1 1802.13 2197.21 179.86 o -13 4 1 3253.18 4132.81 300.87 o -12 4 1 335.70 289.64 77.11 o -11 4 1 5268.25 5924.63 218.65 o -10 4 1 653.38 633.57 105.98 o -9 4 1 7390.80 7826.69 455.85 o -8 4 1 40.29 41.85 236.26 o -7 4 1 0.86 53.06 187.27 o -6 4 1 79.33 116.46 124.22 o -5 4 1 23538.63 21860.80 1046.04 o -4 4 1 757.88 497.20 96.65 o -3 4 1 1513.34 481.52 111.72 o -2 4 1 898.36 1939.03 148.08 o -1 4 1 11738.33 5538.88 215.48 o 0 4 1 6229.70 6753.87 1012.87 o 1 4 1 20773.16 16088.40 613.67 o 2 4 1 2177.81 2364.48 153.57 o 3 4 1 5117.89 2311.49 163.21 o 4 4 1 2559.77 2332.32 155.46 o 5 4 1 34959.34 39801.50 739.43 o 6 4 1 2268.02 1524.01 143.22 o 7 4 1 401.44 773.39 128.36 o 8 4 1 58.74 37.83 216.02 o 9 4 1 14541.11 17173.21 598.29 o 10 4 1 1398.43 1530.43 117.69 o 11 4 1 1281.36 1515.50 113.79 o 12 4 1 329.69 352.92 123.96 o -13 5 1 126.76 296.40 179.17 o -12 5 1 3084.79 3831.03 209.26 o -11 5 1 1042.75 955.63 135.04 o -10 5 1 938.40 767.43 117.47 o -9 5 1 6705.86 9001.51 317.72 o -8 5 1 2783.44 2178.45 146.24 o -7 5 1 4170.70 4335.77 207.61 o -6 5 1 24824.32 23624.97 923.67 o -5 5 1 129.50 160.29 217.34 o -4 5 1 3203.63 2064.45 165.24 o -3 5 1 110.36 220.05 112.44 o -2 5 1 46495.52 35893.66 1684.19 o -1 5 1 8518.50 14339.13 2701.54 o 0 5 1 3186.11 6702.12 260.28 o 1 5 1 27379.72 40002.87 4682.44 o 2 5 1 59605.77 55374.99 6418.28 o 3 5 1 4499.98 6495.71 778.91 o 4 5 1 516.55 287.26 93.93 o 5 5 1 154.14 41.93 704.20 o 6 5 1 21006.14 19170.44 915.85 o 7 5 1 1019.64 1603.70 144.85 o 8 5 1 7262.58 8001.98 267.40 o 9 5 1 7503.55 9672.33 291.43 o 10 5 1 11493.51 12924.59 333.03 o 11 5 1 5146.11 4952.80 270.26 o 12 5 1 1404.80 2237.59 253.70 o -13 6 1 883.96 1311.92 236.90 o -12 6 1 148.03 51.54 182.18 o -11 6 1 388.11 294.45 112.45 o -10 6 1 6930.08 6871.15 328.15 o -9 6 1 2311.56 2172.96 146.26 o -8 6 1 7011.24 7034.90 308.09 o -7 6 1 1190.29 1194.96 380.34 o -6 6 1 2067.62 2535.82 211.21 o -5 6 1 9954.34 6796.94 283.49 o -4 6 1 1332.29 1860.00 205.98 o -3 6 1 5095.86 3865.91 236.00 o -2 6 1 3295.95 4068.57 239.29 o -1 6 1 1418.26 240.50 118.18 o 0 6 1 5697.07 9141.52 307.36 o 1 6 1 13681.94 13103.48 367.35 o 2 6 1 5705.59 8673.55 673.52 o 3 6 1 7246.08 6939.10 1092.66 o 4 6 1 190.71 292.18 140.19 o 5 6 1 7242.26 5532.79 261.13 o 6 6 1 304.18 233.49 104.39 o 7 6 1 78.81 67.89 215.47 o 8 6 1 1055.36 1318.07 177.38 o 9 6 1 14034.04 15406.49 388.44 o 10 6 1 5440.04 5804.84 423.98 o 11 6 1 1024.30 942.17 136.23 o 12 6 1 575.88 324.04 188.12 o -12 7 1 783.95 770.54 146.97 o -11 7 1 183.19 174.68 94.17 o -10 7 1 1645.34 1471.79 145.18 o -9 7 1 202.59 164.02 139.32 o -8 7 1 150.25 282.30 147.22 o -7 7 1 305.83 261.23 118.47 o -6 7 1 313.11 513.75 142.12 o -5 7 1 1238.84 1228.11 180.68 o -4 7 1 449.96 510.13 123.54 o -3 7 1 2374.80 1697.94 228.48 o -2 7 1 1537.56 2411.38 229.45 o -1 7 1 1792.24 1378.69 181.41 o 0 7 1 1221.41 1456.95 234.64 o 1 7 1 10.44 227.48 155.91 o 2 7 1 964.84 1766.88 304.26 o 3 7 1 6450.26 5905.17 275.63 o 4 7 1 894.18 1252.28 156.70 o 5 7 1 743.29 772.44 167.08 o 6 7 1 540.56 751.69 160.22 o 7 7 1 2567.98 2601.77 241.86 o 8 7 1 2603.73 3244.92 232.18 o 9 7 1 138.30 129.85 167.03 o 10 7 1 8.63 28.70 640.63 o 11 7 1 2445.89 2511.82 225.50 o 12 7 1 2763.07 2262.41 295.20 o 13 7 1 10.46 30.67 496.94 o -13 8 1 1268.66 1491.96 314.39 o -12 8 1 17.22 105.34 122.37 o -11 8 1 82.28 128.22 108.15 o -10 8 1 396.59 559.79 133.26 o -9 8 1 711.81 963.70 209.31 o -8 8 1 1569.68 1754.82 232.55 o -7 8 1 1187.82 1286.90 211.35 o -6 8 1 1679.10 1653.47 237.29 o -5 8 1 7171.47 7520.90 519.01 o -4 8 1 1742.84 1215.34 191.51 o -3 8 1 35.13 194.69 305.02 o -2 8 1 587.28 937.24 208.32 o -1 8 1 3859.59 4275.70 278.34 o 0 8 1 10436.56 8993.23 956.11 o 1 8 1 2015.42 1731.51 239.60 o 2 8 1 863.88 782.05 152.96 o 3 8 1 5917.46 5778.50 426.48 o 4 8 1 647.59 403.78 278.63 o 5 8 1 474.02 364.76 190.98 o 6 8 1 2471.96 2923.32 253.30 o 7 8 1 306.11 349.80 140.55 o 8 8 1 5311.89 5555.30 400.83 o 9 8 1 260.58 455.88 202.03 o 10 8 1 72.37 78.48 261.03 o 11 8 1 11.76 65.30 312.17 o 13 8 1 30.54 161.74 185.77 o -13 9 1 243.58 21.36 743.46 o -12 9 1 1794.07 1721.96 354.65 o -11 9 1 10.08 25.44 802.89 o -10 9 1 44.51 148.47 133.32 o -9 9 1 51.26 129.45 227.71 o -8 9 1 207.56 155.05 194.65 o -7 9 1 1729.64 1671.36 248.54 o -6 9 1 3722.08 3898.01 306.07 o -5 9 1 608.56 600.45 181.09 o -4 9 1 4174.41 4156.72 321.97 o -3 9 1 572.47 733.28 174.26 o -2 9 1 1186.18 844.97 174.44 o -1 9 1 1901.33 2042.14 233.11 o 0 9 1 91.78 157.62 289.46 o 1 9 1 690.37 756.51 170.07 o 2 9 1 3865.71 3558.84 270.01 o 3 9 1 935.87 887.38 243.76 o 5 9 1 1831.45 2084.18 259.33 o 6 9 1 1371.29 1306.14 275.78 o 7 9 1 3983.87 3486.57 375.05 o 8 9 1 356.74 378.77 157.51 o 9 9 1 1881.81 1638.43 214.43 o 10 9 1 232.33 339.93 130.42 o 11 9 1 66.88 42.49 436.57 o 12 9 1 10.23 179.39 196.23 o -12 10 1 461.44 204.97 207.05 o -11 10 1 0.35 13.42 1511.66 o -10 10 1 2055.58 2060.17 276.39 o -9 10 1 2.34 51.45 796.49 o -8 10 1 233.75 137.35 281.73 o -7 10 1 619.13 478.21 221.34 o -6 10 1 451.89 467.22 196.10 o -5 10 1 830.59 910.02 185.11 o -4 10 1 493.30 717.95 195.99 o -3 10 1 291.55 282.20 159.62 o -2 10 1 3769.99 3703.60 309.03 o -1 10 1 774.67 794.89 209.91 o 0 10 1 465.56 554.77 231.08 o 1 10 1 1286.12 1310.82 214.17 o 2 10 1 2403.11 2072.31 398.32 o 3 10 1 2358.27 2241.03 346.10 o 4 10 1 1621.52 1551.80 238.46 o 5 10 1 556.88 546.24 212.99 o 7 10 1 139.25 220.65 245.70 o 8 10 1 623.51 293.66 296.15 o 9 10 1 131.63 181.72 185.86 o 10 10 1 1548.72 1484.11 227.74 o 11 10 1 271.91 125.58 148.70 o 12 10 1 398.31 168.66 193.29 o -11 11 1 571.11 884.55 226.19 o -10 11 1 10.97 29.79 887.72 o -9 11 1 25.71 53.93 572.20 o -8 11 1 4.73 28.68 892.10 o -7 11 1 1340.53 2020.99 243.92 o -6 11 1 56.41 112.96 330.10 o -5 11 1 207.84 211.27 219.71 o -4 11 1 112.52 53.77 953.83 o -3 11 1 2683.87 3219.16 337.42 o -2 11 1 219.54 169.85 296.15 o -1 11 1 703.83 836.38 228.86 o 0 11 1 62.55 22.66 2160.90 o 1 11 1 1850.51 1924.84 357.74 o 2 11 1 0.61 96.54 459.19 o 3 11 1 2453.47 2833.01 403.83 o 4 11 1 30.22 54.41 661.76 o 5 11 1 1125.35 1220.90 308.78 o 6 11 1 73.27 107.35 229.25 o 7 11 1 812.72 1186.80 232.70 o 8 11 1 63.02 148.89 249.71 o 11 11 1 370.56 305.48 200.69 o -9 12 1 121.69 65.88 290.11 o -8 12 1 3214.37 3279.24 364.08 o -7 12 1 809.78 742.19 250.75 o -6 12 1 1036.07 1041.48 235.95 o -5 12 1 670.12 459.64 241.46 o -4 12 1 1012.10 1604.62 265.91 o -3 12 1 1.21 22.80 1762.65 o -2 12 1 322.64 213.16 302.61 o 0 12 1 8734.81 8932.48 659.38 o 1 12 1 721.40 458.99 282.43 o 2 12 1 1043.09 876.15 378.60 o 3 12 1 827.70 719.51 285.00 o 4 12 1 1451.72 1727.11 277.83 o 5 12 1 12.43 57.01 644.43 o 6 12 1 416.68 258.83 189.40 o 7 12 1 220.71 180.05 178.14 o 8 12 1 2503.12 2480.69 305.69 o 9 12 1 2.12 43.26 532.85 o 10 12 1 179.88 35.25 544.77 o -7 13 1 1460.75 1375.32 383.78 o -6 13 1 2.71 38.16 946.86 o -5 13 1 931.55 533.74 245.46 o -4 13 1 58.73 15.86 2494.91 o -2 13 1 322.16 280.36 292.77 o -1 13 1 662.72 567.85 284.01 o 1 13 1 639.83 304.97 201.03 o 2 13 1 66.65 132.28 208.37 o 3 13 1 50.46 23.01 1519.66 o 4 13 1 337.66 255.16 265.14 o 5 13 1 490.73 115.06 278.58 o 6 13 1 573.06 263.82 244.81 o 7 13 1 1231.46 1094.35 325.52 o -13 0 2 194.10 169.98 70.30 o -12 0 2 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