# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_cowslip _shelx_title ' cowslip in P2(1)/c' _shelx_refln_list_code 4 _shelx_F_calc_maximum 413.61 _exptl_crystal_F_000 744.00 _reflns_d_resolution_high 0.8408 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 6.5401 _cell_length_b 14.0889 _cell_length_c 8.1843 _cell_angle_alpha 90.000 _cell_angle_beta 99.753 _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 6027.94 5714.16 117.47 o 2 0 0 154184.94 137886.61 613.37 o 3 0 0 10844.95 11034.79 244.17 o 4 0 0 38404.08 38053.28 491.70 o 5 0 0 35.11 162.78 161.10 o 6 0 0 11725.69 12012.32 402.76 o 7 0 0 3893.17 4394.28 333.12 o 1 1 0 1921.34 2086.68 97.75 o 2 1 0 5313.76 5202.02 194.25 o 3 1 0 12868.29 13068.88 186.16 o 4 1 0 9545.30 9228.32 191.82 o 5 1 0 4455.73 4137.09 281.51 o 6 1 0 3807.38 3636.56 212.29 o 7 1 0 911.13 891.95 189.21 o 1 2 0 3851.53 3991.58 83.63 o 2 2 0 31116.20 31145.92 221.01 o 3 2 0 219.27 111.67 100.93 o 4 2 0 27293.88 27496.56 1356.80 o 5 2 0 113.42 123.61 124.43 o 6 2 0 16809.56 17119.68 578.13 o 7 2 0 408.76 407.21 163.28 o 1 3 0 2.50 66.49 71.67 o 2 3 0 176.63 382.83 75.70 o 3 3 0 1257.71 1548.55 247.11 o 4 3 0 531.65 516.26 122.97 o 5 3 0 59.79 100.70 138.99 o 6 3 0 367.28 329.79 149.99 o 7 3 0 8.94 49.57 164.03 o 0 4 0 5761.10 5728.15 110.06 o 1 4 0 3359.71 3326.67 96.41 o 2 4 0 24137.24 24795.96 334.37 o 3 4 0 3386.99 3461.03 119.37 o 4 4 0 29986.40 30085.60 453.94 o 5 4 0 14.08 42.08 130.01 o 6 4 0 14470.14 14282.88 378.21 o 7 4 0 2381.38 2253.98 238.57 o 1 5 0 5277.65 5760.27 461.92 o 2 5 0 5675.75 5752.27 393.95 o 3 5 0 9155.09 8905.29 175.37 o 4 5 0 11434.32 11538.60 222.07 o 5 5 0 5549.86 5750.52 200.81 o 6 5 0 4033.85 4373.88 431.71 o 7 5 0 1503.11 1473.13 375.07 o 0 6 0 130258.30 121918.06 469.31 o 1 6 0 15595.36 15392.72 185.68 o 2 6 0 111722.13 106415.52 498.69 o 3 6 0 1924.76 1845.90 115.35 o 4 6 0 34825.88 33842.09 368.16 o 5 6 0 142.23 80.86 131.06 o 6 6 0 5914.38 5927.22 233.77 o 7 6 0 591.08 387.98 256.76 o 1 7 0 6.86 59.40 83.63 o 2 7 0 7782.74 7781.94 165.83 o 3 7 0 1622.22 1279.57 197.60 o 4 7 0 1154.10 1196.21 138.49 o 5 7 0 5908.62 5768.65 205.51 o 6 7 0 177.51 42.79 147.14 o 0 8 0 39227.56 39846.15 689.31 o 1 8 0 740.66 801.96 96.40 o 2 8 0 30276.75 30519.20 332.28 o 3 8 0 0.35 -22.61 104.52 o 4 8 0 14932.07 14407.62 427.09 o 5 8 0 80.80 46.89 132.31 o 6 8 0 8963.22 8851.53 286.27 o 1 9 0 478.90 516.19 102.05 o 2 9 0 663.04 630.80 107.91 o 3 9 0 742.94 745.29 123.10 o 4 9 0 644.67 579.35 129.56 o 5 9 0 701.78 609.84 149.94 o 6 9 0 305.39 180.26 159.54 o 0 10 0 11723.02 11773.43 266.41 o 1 10 0 9799.14 9710.20 342.35 o 2 10 0 9131.99 9328.47 218.19 o 3 10 0 1551.46 1597.58 144.47 o 4 10 0 10908.42 11046.46 265.49 o 5 10 0 122.46 212.37 138.97 o 6 10 0 10626.74 10698.05 331.00 o 1 11 0 25.14 132.02 117.59 o 2 11 0 7555.18 7378.87 217.13 o 3 11 0 3047.82 2826.97 172.14 o 4 11 0 3236.41 3145.83 350.74 o 5 11 0 6282.07 6023.79 485.41 o 0 12 0 41676.93 42377.16 741.33 o 1 12 0 4353.48 4522.54 392.27 o 2 12 0 31041.95 31290.39 402.82 o 3 12 0 413.24 526.83 149.15 o 4 12 0 14833.72 14835.10 339.54 o 5 12 0 15.39 32.81 168.11 o 1 13 0 123.37 158.68 221.94 o 2 13 0 20.39 38.22 137.05 o 3 13 0 534.11 481.10 161.68 o 4 13 0 502.53 720.40 327.24 o 0 14 0 10292.03 10359.43 709.03 o 1 14 0 406.42 356.41 143.49 o 2 14 0 12375.33 12465.52 569.74 o 3 14 0 74.94 88.30 146.45 o 4 14 0 8912.46 8882.73 574.35 o 1 15 0 0.50 106.98 149.66 o 2 15 0 976.39 972.44 166.41 o 3 15 0 531.85 594.69 170.08 o 0 16 0 2628.16 2746.74 206.66 o 1 16 0 3942.50 4062.44 322.21 o 2 16 0 3456.92 2958.69 225.46 o -7 1 1 434.09 566.00 193.42 o -6 1 1 14494.03 15592.40 359.59 o -5 1 1 3771.73 3810.45 340.67 o -4 1 1 53580.29 54706.73 499.57 o -3 1 1 5482.12 5180.08 620.50 o -2 1 1 142741.47 127129.74 4248.70 o -1 1 1 7141.45 6912.48 136.09 o 1 1 1 3468.46 3548.07 222.78 o 2 1 1 52764.28 51861.01 723.29 o 3 1 1 2.69 -47.66 78.26 o 4 1 1 16397.82 16141.26 367.94 o 5 1 1 2245.44 2372.45 146.37 o 6 1 1 7810.47 7607.79 312.14 o 7 1 1 581.74 534.62 194.67 o -7 2 1 1323.96 1237.29 230.18 o -6 2 1 6893.17 5997.21 280.43 o -5 2 1 2115.35 2101.85 306.69 o -4 2 1 632.33 520.26 139.02 o -3 2 1 953.11 1152.93 126.37 o -2 2 1 4428.93 5018.43 133.70 o -1 2 1 8781.55 9217.75 130.65 o 0 2 1 4308.02 4053.90 133.22 o 1 2 1 65779.55 65429.53 1352.60 o 2 2 1 13715.16 13581.89 599.11 o 3 2 1 8484.38 8559.46 613.37 o 4 2 1 8366.38 8336.55 280.67 o 5 2 1 912.49 851.72 131.02 o 6 2 1 50.48 12.83 128.22 o 7 2 1 33.45 5.26 144.17 o -7 3 1 177.77 371.92 204.59 o -6 3 1 8924.90 8482.67 1633.28 o -5 3 1 7595.70 7624.28 714.06 o -4 3 1 9252.16 9919.45 275.22 o -3 3 1 19708.30 20248.55 301.65 o -2 3 1 7740.45 8190.76 340.67 o -1 3 1 19261.21 19207.76 205.58 o 0 3 1 44462.73 45004.76 283.76 o 1 3 1 11187.02 11481.20 412.41 o 2 3 1 90312.96 90032.20 448.86 o 3 3 1 731.14 586.47 129.64 o 4 3 1 58463.04 56832.75 1586.29 o 5 3 1 7591.94 7494.59 221.13 o 6 3 1 28528.48 28469.69 1029.55 o 7 3 1 2821.02 2833.14 210.15 o -7 4 1 1881.04 1830.39 244.39 o -6 4 1 1846.25 2010.22 215.92 o -5 4 1 1846.17 1718.17 182.46 o -4 4 1 2534.37 2584.52 150.09 o -3 4 1 154.61 168.05 91.35 o -2 4 1 221.92 288.86 80.62 o -1 4 1 5291.58 5169.88 126.28 o 0 4 1 20392.46 20965.64 145.58 o 1 4 1 6282.86 6303.23 126.02 o 2 4 1 9679.14 9395.53 164.53 o 3 4 1 13168.33 13447.05 483.73 o 4 4 1 2474.59 2254.90 173.69 o 5 4 1 903.82 932.28 165.11 o 6 4 1 319.16 365.13 162.78 o 7 4 1 178.22 222.28 160.63 o -7 5 1 20.95 45.99 195.41 o -6 5 1 16428.29 18046.82 894.04 o -5 5 1 17.35 -109.40 136.67 o -4 5 1 45174.63 43740.30 1311.49 o -3 5 1 1181.77 1252.94 104.77 o -2 5 1 49595.77 48244.21 328.02 o -1 5 1 5755.65 6146.97 251.31 o 0 5 1 69817.72 68790.70 429.22 o 1 5 1 168.93 173.54 79.67 o 2 5 1 52933.91 54213.96 361.72 o 3 5 1 915.69 1041.70 130.90 o 4 5 1 21186.18 21500.38 318.92 o 5 5 1 30.64 128.38 136.94 o 6 5 1 4509.70 4405.47 748.04 o 7 5 1 0.15 -113.51 176.57 o -7 6 1 7.88 97.66 205.58 o -6 6 1 1046.52 1142.24 178.25 o -5 6 1 543.16 470.68 142.36 o -4 6 1 4.04 32.57 112.50 o -3 6 1 463.65 616.99 101.29 o -2 6 1 57.65 87.26 84.79 o -1 6 1 1483.42 1755.36 218.16 o 0 6 1 9.32 4.49 57.00 o 1 6 1 4461.26 4882.07 129.68 o 2 6 1 766.65 797.73 90.69 o 3 6 1 748.83 737.78 107.99 o 4 6 1 1090.41 1078.52 136.48 o 5 6 1 21.22 -46.60 134.70 o 6 6 1 22.12 80.06 153.95 o -7 7 1 33.19 182.22 183.88 o -6 7 1 14341.36 14387.62 336.99 o -5 7 1 2698.04 2547.29 171.39 o -4 7 1 44685.52 43117.40 428.02 o -3 7 1 6270.70 6671.31 171.62 o -2 7 1 84433.04 79981.37 468.71 o -1 7 1 4100.85 3923.40 126.27 o 0 7 1 82979.35 78913.20 1273.00 o 1 7 1 1279.54 1268.43 99.93 o 2 7 1 27296.79 27093.27 456.46 o 3 7 1 630.58 616.32 110.38 o 4 7 1 11151.36 10533.27 249.58 o 5 7 1 2500.80 2406.43 232.43 o 6 7 1 3224.86 2878.50 390.17 o -6 8 1 1361.39 1639.07 184.48 o -5 8 1 1352.54 1606.91 158.45 o -4 8 1 1997.65 2267.22 158.80 o -3 8 1 17.70 56.03 107.08 o -2 8 1 1440.54 1476.63 115.76 o -1 8 1 3740.22 3732.30 169.49 o 0 8 1 15888.24 16047.83 157.73 o 1 8 1 7854.85 7329.42 344.86 o 2 8 1 10383.87 10098.63 203.02 o 3 8 1 10745.56 10468.13 711.12 o 4 8 1 2239.91 2174.24 166.70 o 5 8 1 917.59 967.15 154.14 o 6 8 1 66.24 12.00 162.21 o -6 9 1 3683.71 3573.70 222.29 o -5 9 1 801.61 832.39 150.33 o -4 9 1 1829.62 1786.11 151.04 o -3 9 1 6586.11 6809.94 199.19 o -2 9 1 11530.86 11664.87 222.90 o -1 9 1 15792.63 16001.88 240.19 o 0 9 1 21148.92 21468.94 301.69 o 1 9 1 572.41 697.93 131.32 o 2 9 1 21053.28 20668.75 514.36 o 3 9 1 2425.91 2557.97 166.98 o 4 9 1 29323.96 27917.89 453.94 o 5 9 1 948.02 1091.96 166.73 o 6 9 1 21770.22 21430.88 433.40 o -6 10 1 747.54 767.57 177.92 o -5 10 1 275.24 358.99 147.64 o -4 10 1 1053.92 1141.08 149.98 o -3 10 1 110.83 209.86 129.64 o -2 10 1 128.29 230.01 166.98 o -1 10 1 168.43 253.42 116.26 o 0 10 1 3837.23 4070.79 113.31 o 1 10 1 1521.25 1559.84 134.03 o 2 10 1 3019.72 2749.95 157.18 o 3 10 1 2014.81 1807.97 157.23 o 4 10 1 557.10 511.58 148.63 o 5 10 1 432.57 468.20 233.27 o -5 11 1 2.42 18.80 155.89 o -4 11 1 10397.02 9787.93 291.16 o -3 11 1 2.08 -47.91 121.74 o -2 11 1 21663.84 21671.02 502.19 o -1 11 1 90.34 124.18 121.80 o 0 11 1 21368.83 21249.72 353.16 o 1 11 1 8.75 151.11 124.60 o 2 11 1 18189.57 17807.93 306.38 o 3 11 1 67.67 49.11 127.42 o 4 11 1 11698.63 11534.04 294.27 o 5 11 1 25.83 -149.54 151.36 o -5 12 1 316.74 276.54 157.04 o -4 12 1 1099.84 1149.92 194.25 o -3 12 1 26.00 95.11 137.19 o -2 12 1 42.08 183.94 135.24 o -1 12 1 256.40 286.83 157.75 o 0 12 1 3141.55 3297.20 126.38 o 1 12 1 561.41 668.20 136.71 o 2 12 1 2307.25 2351.32 164.05 o 3 12 1 1688.01 1676.42 264.73 o 4 12 1 437.15 454.06 158.67 o 5 12 1 308.08 294.64 167.85 o -4 13 1 24621.16 24966.71 867.61 o -3 13 1 2146.67 2411.74 187.58 o -2 13 1 29391.19 29906.76 643.58 o -1 13 1 3717.11 3725.56 265.57 o 0 13 1 25918.74 26227.67 270.64 o 1 13 1 7.08 131.56 129.92 o 2 13 1 18692.86 18848.16 382.20 o 3 13 1 1784.20 2025.39 321.37 o 4 13 1 4001.50 3901.07 557.99 o -4 14 1 180.30 266.30 173.07 o -3 14 1 59.93 92.36 147.90 o -2 14 1 379.24 476.14 152.36 o -1 14 1 629.96 660.83 152.55 o 0 14 1 4606.24 4555.70 148.49 o 1 14 1 2675.05 2783.39 179.42 o 2 14 1 3775.33 3827.01 212.75 o 3 14 1 2368.70 2394.38 204.71 o 4 14 1 508.03 501.77 251.73 o -3 15 1 1920.42 2185.00 204.12 o -2 15 1 2320.55 2507.06 197.55 o -1 15 1 1072.14 1098.76 166.69 o 0 15 1 6588.31 6439.51 423.04 o 1 15 1 821.00 919.56 206.41 o 2 15 1 11173.98 12211.07 851.25 o 3 15 1 2.84 -90.45 166.12 o -2 16 1 53.51 119.88 152.79 o -1 16 1 193.18 126.35 163.72 o 0 16 1 53.91 -60.69 111.84 o 1 16 1 899.63 1253.21 362.06 o 2 16 1 41.37 25.17 247.53 o -7 0 2 2929.85 2754.71 391.01 o -6 0 2 34825.46 38814.32 867.61 o -5 0 2 10811.57 11039.82 476.60 o -4 0 2 90147.27 85935.59 1016.97 o -3 0 2 1692.06 1279.60 247.53 o -2 0 2 114919.23 98507.57 838.24 o -1 0 2 294.93 294.52 217.32 o 0 0 2 48197.34 51347.27 629.31 o 1 0 2 3757.81 3827.90 190.47 o 2 0 2 8629.05 8846.46 241.66 o 3 0 2 20157.25 20290.72 357.45 o 4 0 2 10329.81 10637.06 314.66 o 5 0 2 6391.30 6223.48 304.59 o 6 0 2 3762.14 3686.93 282.77 o 7 0 2 62.20 -174.53 228.23 o -7 1 2 422.46 495.56 258.02 o -6 1 2 111.93 -12.91 204.05 o -5 1 2 51.97 89.54 187.79 o -4 1 2 6827.58 7127.51 816.43 o -3 1 2 4745.88 4126.07 438.42 o -2 1 2 16656.30 16234.46 1389.52 o -1 1 2 32836.11 36267.48 2315.87 o 0 1 2 18447.95 19147.42 399.17 o 1 1 2 6881.58 7090.77 267.25 o 2 1 2 9400.46 9934.75 357.03 o 3 1 2 8.77 30.41 93.30 o 4 1 2 34.43 2.41 112.76 o 5 1 2 813.14 877.59 145.85 o 6 1 2 2525.48 2614.72 181.53 o 7 1 2 841.04 1059.80 181.00 o -7 2 2 375.28 424.98 250.47 o -6 2 2 6471.63 5864.26 1113.46 o -5 2 2 580.53 547.32 191.56 o -4 2 2 18418.26 19531.11 359.33 o -3 2 2 2027.40 1867.99 160.32 o -2 2 2 56625.39 57426.70 1089.97 o -1 2 2 4.89 60.75 108.01 o 0 2 2 74788.02 71962.41 764.33 o 1 2 2 7831.69 7886.06 159.46 o 2 2 2 63838.25 61897.55 527.78 o 3 2 2 2556.86 2618.87 385.56 o 4 2 2 46803.11 47009.34 868.45 o 5 2 2 1214.68 1120.10 150.02 o 6 2 2 14692.37 15216.94 366.26 o 7 2 2 444.82 450.49 263.89 o -7 3 2 3.22 -29.20 217.25 o -6 3 2 410.40 550.71 209.08 o -5 3 2 416.70 632.99 173.54 o -4 3 2 748.12 878.98 154.43 o -3 3 2 139.56 124.35 119.83 o -2 3 2 30.74 66.68 101.18 o -1 3 2 3842.51 4494.00 146.00 o 0 3 2 736.72 687.58 73.64 o 1 3 2 191.00 2909.77 1802.35 o 2 3 2 700.61 1001.82 352.83 o 3 3 2 117.06 137.03 145.16 o 4 3 2 104.75 226.88 135.76 o 5 3 2 29.70 -46.40 141.65 o 6 3 2 531.64 542.24 165.28 o 7 3 2 2.55 9.32 174.95 o -7 4 2 1415.47 1247.73 263.78 o -6 4 2 6355.42 6359.75 304.52 o -5 4 2 3805.53 3865.14 234.17 o -4 4 2 8831.04 8951.16 235.34 o -3 4 2 639.88 505.44 107.93 o -2 4 2 35113.34 35578.32 558.83 o -1 4 2 107.71 190.58 142.64 o 0 4 2 96248.41 96972.32 1558.82 o 1 4 2 343.77 376.15 92.09 o 2 4 2 97395.82 95629.64 2797.09 o 3 4 2 7302.73 6848.38 498.00 o 4 4 2 39722.81 38673.14 497.58 o 5 4 2 3445.42 3063.43 403.18 o 6 4 2 17086.54 16984.49 2398.10 o 7 4 2 154.30 275.27 232.43 o -7 5 2 477.18 405.52 237.26 o -6 5 2 98.85 365.42 189.64 o -5 5 2 9.39 -3.67 150.95 o -4 5 2 5579.65 5764.52 197.87 o -3 5 2 4852.35 4511.64 290.32 o -2 5 2 14056.22 14135.05 375.07 o -1 5 2 26488.98 26504.37 838.66 o 0 5 2 12111.35 12129.29 141.24 o 1 5 2 11049.83 11554.73 818.11 o 2 5 2 8916.11 9121.18 188.97 o 3 5 2 38.28 57.70 110.29 o 4 5 2 2.45 59.71 144.80 o 5 5 2 564.59 736.63 167.56 o 6 5 2 2047.83 2005.10 221.46 o -7 6 2 1840.28 1840.86 241.93 o -6 6 2 33116.59 33572.14 535.38 o -5 6 2 3412.10 3515.34 211.47 o -4 6 2 53485.06 52339.38 1167.17 o -3 6 2 6856.69 7088.19 181.06 o -2 6 2 55715.22 55529.29 1024.52 o -1 6 2 50.64 124.62 91.06 o 0 6 2 40765.74 41561.67 517.51 o 1 6 2 16271.63 16897.23 228.89 o 2 6 2 18152.78 18596.39 661.62 o 3 6 2 8442.65 8357.09 216.20 o 4 6 2 2503.44 2586.69 190.89 o 5 6 2 2733.87 2518.03 207.73 o 6 6 2 3804.55 4178.01 254.09 o -7 7 2 219.67 233.17 198.05 o -6 7 2 23.68 133.41 171.29 o -5 7 2 687.30 534.93 152.31 o -4 7 2 519.86 398.31 144.00 o -3 7 2 4680.94 4534.65 285.71 o -2 7 2 7999.04 8229.54 330.18 o -1 7 2 2203.21 2181.15 120.83 o 0 7 2 9145.64 9170.87 221.12 o 1 7 2 5719.38 6374.02 539.53 o 2 7 2 208.27 109.56 105.96 o 3 7 2 1162.59 1331.15 295.78 o 4 7 2 262.71 242.99 145.75 o 5 7 2 682.53 742.01 165.85 o 6 7 2 126.71 200.42 182.18 o -6 8 2 5218.37 5380.29 449.75 o -5 8 2 55.49 -25.91 141.37 o -4 8 2 19766.06 20415.72 784.12 o -3 8 2 723.50 659.97 126.74 o -2 8 2 31818.60 31530.50 338.58 o -1 8 2 166.30 246.22 97.67 o 0 8 2 28083.51 27466.90 259.42 o 1 8 2 1178.58 1162.51 214.81 o 2 8 2 27393.22 27362.94 585.26 o 3 8 2 311.45 335.08 125.80 o 4 8 2 20156.48 20250.31 354.40 o 5 8 2 32.47 20.99 148.78 o 6 8 2 8145.79 7923.04 623.44 o -6 9 2 1.45 -6.78 166.71 o -5 9 2 27.03 162.50 134.67 o -4 9 2 764.10 892.75 140.09 o -3 9 2 1268.85 1216.06 234.10 o -2 9 2 1989.81 2027.53 198.86 o -1 9 2 1843.66 1853.95 289.06 o 0 9 2 1561.43 1602.72 90.77 o 1 9 2 1681.58 1725.90 214.81 o 2 9 2 518.78 487.00 124.99 o 3 9 2 0.08 66.96 132.74 o 4 9 2 110.55 137.95 133.32 o 5 9 2 144.62 183.23 159.22 o 6 9 2 262.37 -95.66 312.98 o -6 10 2 1039.80 1066.87 237.46 o -5 10 2 2594.12 2607.93 388.08 o -4 10 2 7507.02 7799.10 242.12 o -3 10 2 5353.22 5418.14 368.78 o -2 10 2 18818.47 18847.70 303.01 o -1 10 2 15.65 -0.41 114.57 o 0 10 2 32947.79 32740.37 356.67 o 1 10 2 3948.57 3939.60 170.34 o 2 10 2 39232.53 38372.18 1136.12 o 3 10 2 2845.95 2602.82 174.31 o 4 10 2 32054.49 31214.36 721.19 o 5 10 2 1288.83 1412.74 270.60 o -5 11 2 629.69 570.91 166.08 o -4 11 2 104.88 219.79 144.40 o -3 11 2 4658.25 4792.56 210.19 o -2 11 2 6080.85 5975.67 213.37 o -1 11 2 4721.19 4697.72 187.20 o 0 11 2 8333.72 8350.09 158.70 o 1 11 2 5760.13 5706.95 281.09 o 2 11 2 328.28 338.32 134.43 o 3 11 2 1516.83 1178.91 203.48 o 4 11 2 92.25 103.19 151.99 o 5 11 2 656.68 693.57 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