# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_I _shelx_title ' 70111B in P2(1)/n' _shelx_refln_list_code 4 _shelx_F_calc_maximum 514.73 _exptl_crystal_F_000 1816.00 _reflns_d_resolution_high 0.8400 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -y-1/2, z-1/2' _cell_length_a 15.4744 _cell_length_b 12.0506 _cell_length_c 16.5918 _cell_angle_alpha 90.000 _cell_angle_beta 94.964 _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 2 0 0 105177.78 143897.84 3732.71 o 4 0 0 4903.02 4767.32 189.54 o 6 0 0 313.51 265.15 154.48 o 8 0 0 4484.21 4712.88 271.91 o 10 0 0 25470.25 25192.25 629.26 o 12 0 0 68.32 317.69 330.96 o 14 0 0 5164.23 5481.63 583.62 o 16 0 0 4310.81 3042.33 495.62 o 18 0 0 851.30 1018.10 440.95 o 1 1 0 180724.20 185468.09 6365.63 o 2 1 0 867.16 825.94 88.64 o 3 1 0 36930.13 39251.38 888.19 o 4 1 0 16580.18 17337.83 337.00 o 5 1 0 11.74 24.77 64.60 o 6 1 0 1115.01 972.22 100.97 o 7 1 0 1176.49 916.18 141.56 o 8 1 0 15398.01 16084.88 418.51 o 9 1 0 16934.43 17502.68 448.28 o 10 1 0 8377.11 8547.67 307.28 o 11 1 0 2417.27 2536.85 302.61 o 12 1 0 65.92 -102.43 222.81 o 13 1 0 3346.19 3560.44 350.53 o 14 1 0 3381.65 4059.46 399.90 o 15 1 0 2717.98 2889.19 350.90 o 16 1 0 1575.85 1638.63 407.95 o 17 1 0 688.33 481.09 345.84 o 18 1 0 425.28 493.40 263.66 o 0 2 0 13643.47 12784.96 497.24 o 1 2 0 118.15 19.60 50.61 o 2 2 0 580.78 543.72 77.24 o 3 2 0 4297.75 4863.65 174.62 o 4 2 0 9051.88 9585.13 429.90 o 5 2 0 4463.51 4476.81 156.17 o 6 2 0 893.93 784.17 116.84 o 7 2 0 12.22 60.31 85.57 o 8 2 0 12193.52 12937.60 511.87 o 9 2 0 2937.77 3039.11 349.01 o 10 2 0 4045.97 5245.14 610.56 o 11 2 0 411.17 273.61 277.58 o 12 2 0 757.05 832.60 304.75 o 13 2 0 394.60 138.58 232.71 o 14 2 0 1762.50 1933.90 411.67 o 15 2 0 2135.97 1990.96 307.33 o 16 2 0 16.77 -48.87 240.07 o 17 2 0 1852.85 1822.00 319.30 o 18 2 0 1770.42 1540.43 730.82 o 1 3 0 26642.45 26214.43 441.09 o 2 3 0 9412.45 9507.15 609.35 o 3 3 0 9157.15 9340.95 281.59 o 4 3 0 2114.83 1909.88 224.15 o 5 3 0 2208.26 2222.88 173.22 o 6 3 0 11113.55 11478.96 658.13 o 7 3 0 756.90 721.21 115.74 o 8 3 0 12876.46 12518.78 298.91 o 9 3 0 4770.59 4850.83 295.00 o 10 3 0 4881.03 5731.05 311.93 o 11 3 0 665.53 592.95 193.96 o 12 3 0 34.46 144.49 239.88 o 13 3 0 113.01 -207.14 239.38 o 14 3 0 43.75 194.17 246.38 o 15 3 0 53.69 12.59 216.14 o 16 3 0 850.57 538.64 275.03 o 17 3 0 1392.22 1229.43 275.82 o 0 4 0 4859.58 5528.26 319.47 o 1 4 0 9948.53 9914.08 339.52 o 2 4 0 5176.21 4781.85 218.75 o 3 4 0 2477.89 2320.86 193.33 o 4 4 0 9164.29 8710.59 607.21 o 5 4 0 3987.20 4354.43 306.63 o 6 4 0 9661.37 9455.30 321.18 o 7 4 0 50924.78 50718.40 1164.26 o 8 4 0 26.28 -186.14 124.09 o 9 4 0 55576.82 53674.61 1640.50 o 10 4 0 1890.07 1896.09 235.15 o 11 4 0 2072.35 2180.64 236.15 o 12 4 0 89.20 375.92 247.09 o 13 4 0 39.68 0.40 228.96 o 14 4 0 37.83 40.50 233.48 o 15 4 0 232.36 122.23 243.43 o 16 4 0 2.62 -76.77 444.19 o 17 4 0 832.04 1149.38 295.41 o 1 5 0 5464.37 5453.93 234.64 o 2 5 0 3276.51 3521.53 261.38 o 3 5 0 2259.83 2345.89 217.70 o 4 5 0 4158.55 4333.95 196.91 o 5 5 0 20790.30 21230.14 728.10 o 6 5 0 37627.96 36320.30 1814.36 o 7 5 0 9441.10 9420.73 342.71 o 8 5 0 40965.71 38953.54 782.13 o 9 5 0 2585.89 3101.77 371.90 o 10 5 0 5242.94 5623.36 332.19 o 11 5 0 24.38 244.64 194.92 o 12 5 0 5.02 -72.10 198.98 o 13 5 0 21.45 -93.42 226.92 o 14 5 0 367.71 281.11 261.28 o 15 5 0 691.60 521.91 441.60 o 16 5 0 1504.79 1479.47 306.02 o 17 5 0 652.05 588.77 353.28 o 0 6 0 6181.32 6841.38 363.99 o 1 6 0 1.53 10.44 122.22 o 2 6 0 256.30 261.07 156.42 o 3 6 0 141.05 32.96 154.88 o 4 6 0 6.39 172.41 159.37 o 5 6 0 4376.25 4251.27 228.53 o 6 6 0 4913.63 4800.92 266.27 o 7 6 0 9162.63 9008.29 346.99 o 8 6 0 4670.44 4849.22 326.27 o 9 6 0 37.49 23.67 228.55 o 10 6 0 825.93 532.13 205.47 o 11 6 0 1789.69 1743.49 245.69 o 12 6 0 1421.96 1432.85 245.05 o 13 6 0 40.92 134.32 248.09 o 14 6 0 1129.72 932.48 338.56 o 15 6 0 870.51 1053.72 292.38 o 16 6 0 449.34 286.75 287.77 o 1 7 0 10527.20 10115.67 292.24 o 2 7 0 4053.98 3914.09 286.06 o 3 7 0 42.13 121.25 187.98 o 4 7 0 2644.20 3449.82 302.17 o 5 7 0 1389.41 1224.14 221.45 o 6 7 0 41.53 -148.12 183.86 o 7 7 0 84.19 264.94 192.14 o 8 7 0 199.93 267.46 203.19 o 9 7 0 3922.63 5216.08 1111.76 o 10 7 0 4119.81 4734.73 643.15 o 11 7 0 3518.99 3957.80 345.10 o 12 7 0 4383.25 4269.40 322.17 o 13 7 0 1223.03 1327.05 472.98 o 14 7 0 28.61 -40.61 235.19 o 15 7 0 136.72 193.82 248.60 o 16 7 0 505.71 366.41 271.88 o 0 8 0 33778.21 33353.96 789.71 o 1 8 0 7470.91 7058.07 441.18 o 2 8 0 8266.37 8847.81 327.31 o 3 8 0 26372.91 24762.71 658.81 o 4 8 0 168.85 144.81 210.67 o 5 8 0 6486.86 6655.84 386.06 o 6 8 0 162.56 249.80 203.81 o 7 8 0 260.90 67.30 202.75 o 8 8 0 15.42 67.78 380.61 o 9 8 0 618.02 632.98 266.93 o 10 8 0 2948.30 2655.62 490.93 o 11 8 0 3119.07 2846.09 457.61 o 12 8 0 329.33 333.99 228.07 o 13 8 0 4108.91 4175.90 390.48 o 14 8 0 24.17 224.97 284.33 o 15 8 0 721.81 627.51 280.70 o 1 9 0 7081.07 7402.05 323.57 o 2 9 0 9178.65 9024.20 545.23 o 3 9 0 578.59 527.18 197.08 o 4 9 0 9506.41 8752.33 386.55 o 5 9 0 1444.40 1472.42 483.09 o 6 9 0 27.09 -188.26 208.38 o 7 9 0 2187.22 1648.87 330.42 o 8 9 0 382.46 158.59 266.68 o 9 9 0 356.49 7.82 473.46 o 10 9 0 4.23 -318.14 257.84 o 11 9 0 290.41 304.26 283.97 o 12 9 0 3482.18 3334.26 319.52 o 13 9 0 1627.63 1200.92 309.44 o 14 9 0 2172.46 2269.44 345.26 o 0 10 0 130.99 -82.87 277.45 o 1 10 0 620.29 399.92 197.55 o 2 10 0 12.56 -75.98 233.25 o 3 10 0 222.75 481.89 235.86 o 4 10 0 11.53 -15.00 234.28 o 5 10 0 1003.12 865.63 248.88 o 6 10 0 65.54 89.72 240.65 o 7 10 0 588.28 588.93 300.99 o 8 10 0 663.40 783.54 305.47 o 9 10 0 31.02 7.91 409.41 o 10 10 0 11.64 -321.75 274.63 o 11 10 0 627.93 127.98 292.18 o 12 10 0 1605.64 1040.32 319.71 o 13 10 0 580.43 542.76 320.24 o 1 11 0 4.24 1.47 202.52 o 2 11 0 967.56 902.11 274.02 o 3 11 0 3759.93 3930.49 807.09 o 4 11 0 1963.54 1966.04 308.25 o 5 11 0 1369.04 1281.90 299.11 o 6 11 0 879.65 973.05 272.91 o 7 11 0 633.77 639.82 305.27 o 8 11 0 45.11 93.99 283.12 o 9 11 0 153.83 334.42 316.38 o 10 11 0 158.35 -131.08 305.71 o 11 11 0 131.56 93.95 298.07 o 0 12 0 82.69 -109.04 328.04 o 1 12 0 187.45 303.12 206.43 o 2 12 0 881.20 721.18 298.97 o 3 12 0 59.47 108.02 275.62 o 4 12 0 5808.18 5804.13 573.50 o 5 12 0 129.58 -35.53 256.14 o 6 12 0 6217.60 6280.75 438.68 o 7 12 0 2.77 28.25 305.56 o 8 12 0 40.53 -326.14 300.22 o 9 12 0 252.08 82.33 323.39 o 10 12 0 1487.98 1732.46 602.22 o 1 13 0 30.68 -384.10 273.92 o 2 13 0 995.12 760.90 300.78 o 3 13 0 2426.97 1883.33 324.32 o 4 13 0 1197.98 1305.29 314.21 o 5 13 0 5366.58 6429.18 458.69 o 6 13 0 81.57 265.82 338.67 o 7 13 0 1682.05 1430.49 383.89 o 0 14 0 22.80 -127.19 327.62 o 1 14 0 248.19 185.18 306.67 o 2 14 0 156.29 223.41 357.90 o 3 14 0 1035.80 1134.29 325.70 o 4 14 0 736.88 951.58 318.32 o -17 0 1 6122.68 5749.17 652.20 o -15 0 1 11324.59 11778.18 743.76 o -13 0 1 5921.16 6315.00 638.62 o -11 0 1 291.95 678.73 329.34 o -9 0 1 12.43 303.78 296.99 o -7 0 1 58233.98 63136.62 1260.00 o -5 0 1 30647.78 32824.44 700.11 o -3 0 1 563.80 369.21 74.76 o -1 0 1 181217.55 210388.45 5347.69 o 1 0 1 255124.02 248785.05 6190.45 o 3 0 1 122231.75 125096.12 2254.40 o 5 0 1 8721.92 9185.53 316.94 o 7 0 1 4206.85 3952.40 233.98 o 9 0 1 31351.29 31380.66 758.88 o 11 0 1 16674.63 15926.28 841.78 o 13 0 1 1087.28 1216.41 375.92 o 15 0 1 1042.89 311.54 357.16 o 17 0 1 67.73 -53.06 323.84 o -18 1 1 514.17 -156.23 254.63 o -17 1 1 1074.63 716.73 288.30 o -16 1 1 4194.87 5165.38 432.41 o -15 1 1 2379.69 2954.24 346.69 o -14 1 1 7841.17 8152.69 453.06 o -13 1 1 1765.52 1926.74 789.54 o -12 1 1 696.54 493.21 436.58 o -11 1 1 34.33 108.57 212.52 o -10 1 1 218.03 185.31 225.39 o -9 1 1 7569.26 7814.51 287.25 o -8 1 1 8704.25 9110.54 300.61 o -7 1 1 7928.73 8439.15 282.02 o -6 1 1 20962.36 21831.24 473.17 o -5 1 1 1326.26 1065.19 122.54 o -4 1 1 14083.90 15548.63 446.44 o -3 1 1 2000.63 2430.90 120.10 o -2 1 1 32843.21 36985.30 1478.62 o -1 1 1 8735.09 9556.21 246.83 o 0 1 1 114765.27 110004.67 4057.03 o 1 1 1 1008.68 1014.56 110.97 o 2 1 1 44960.07 46523.66 1619.03 o 3 1 1 2857.72 3152.50 115.00 o 4 1 1 48.93 270.90 75.72 o 5 1 1 2889.98 2910.28 136.70 o 6 1 1 94.83 141.77 88.58 o 7 1 1 2419.68 2711.23 157.08 o 8 1 1 18783.57 19381.66 543.86 o 9 1 1 18476.14 18545.74 372.19 o 10 1 1 25296.28 25682.39 663.51 o 11 1 1 7374.25 7252.91 494.82 o 12 1 1 2.35 167.98 209.62 o 13 1 1 21.91 -47.24 227.81 o 14 1 1 657.59 422.68 246.36 o 15 1 1 871.44 987.59 276.66 o 16 1 1 0.05 -147.64 230.62 o 17 1 1 414.22 381.63 245.74 o 18 1 1 462.52 523.45 254.38 o -18 2 1 602.98 422.10 269.76 o -17 2 1 51.11 -98.31 246.02 o -16 2 1 1510.69 1500.68 372.04 o -15 2 1 622.37 575.76 271.35 o -14 2 1 924.97 796.29 269.70 o -13 2 1 2116.06 2101.70 319.55 o -12 2 1 156.67 304.61 303.29 o -11 2 1 68.97 21.47 319.96 o -10 2 1 463.07 658.46 176.88 o -9 2 1 4235.15 4607.24 276.05 o -8 2 1 191.67 72.58 141.28 o -7 2 1 6.90 149.01 126.64 o -6 2 1 288.76 137.31 134.86 o -5 2 1 383.61 163.96 82.62 o -4 2 1 1219.99 1116.96 129.60 o -3 2 1 23.91 -114.31 76.21 o -2 2 1 853.72 957.96 163.72 o -1 2 1 749.69 830.85 147.92 o 0 2 1 3870.95 4044.99 146.38 o 1 2 1 11863.34 11974.52 276.74 o 2 2 1 10417.72 10259.64 259.74 o 3 2 1 19269.45 18531.28 389.95 o 4 2 1 5301.46 5107.01 223.65 o 5 2 1 881.55 801.43 104.20 o 6 2 1 446.67 332.15 98.99 o 7 2 1 6789.74 6400.41 206.55 o 8 2 1 6159.34 5813.23 212.23 o 9 2 1 8423.96 8519.88 400.89 o 10 2 1 12664.39 12355.68 391.46 o 11 2 1 7.36 9.01 174.00 o 12 2 1 2265.52 2349.46 420.41 o 13 2 1 1569.55 1689.31 276.14 o 14 2 1 95.39 -30.29 226.34 o 15 2 1 306.25 121.49 286.63 o 16 2 1 176.04 -329.04 219.36 o 17 2 1 1116.72 1071.12 282.43 o 18 2 1 50.17 -334.97 223.31 o -18 3 1 1074.05 984.93 294.66 o -17 3 1 382.91 197.94 271.42 o -16 3 1 364.30 372.59 314.29 o -15 3 1 63.59 275.99 258.53 o -14 3 1 10.07 -129.40 220.02 o -13 3 1 1156.49 549.99 260.28 o -12 3 1 611.43 542.09 256.00 o -11 3 1 16.80 202.81 185.98 o -10 3 1 4991.93 5194.39 300.80 o -9 3 1 20649.01 20294.99 522.30 o -8 3 1 6968.17 6477.08 285.69 o -7 3 1 31512.26 30839.75 531.33 o -6 3 1 443.80 537.51 126.77 o -5 3 1 497.62 141.62 98.10 o -4 3 1 2.45 91.35 104.56 o -3 3 1 2659.30 2788.81 149.58 o -2 3 1 378.40 178.72 126.70 o -1 3 1 68.69 31.78 70.32 o 0 3 1 6740.35 6983.80 195.03 o 1 3 1 78975.42 77962.59 1131.05 o 2 3 1 31823.09 31352.12 957.06 o 3 3 1 40495.32 42060.28 875.58 o 4 3 1 9118.75 7956.14 555.87 o 5 3 1 482.36 174.54 116.66 o 6 3 1 4718.91 4608.65 259.67 o 7 3 1 440.36 407.35 115.68 o 8 3 1 889.62 809.74 137.72 o 9 3 1 1067.78 1102.47 138.64 o 10 3 1 712.76 588.00 184.26 o 11 3 1 629.81 724.99 181.04 o 12 3 1 2169.96 2284.09 426.39 o 13 3 1 305.29 467.24 246.33 o 14 3 1 903.49 701.25 344.22 o 15 3 1 35.98 -245.43 231.92 o 16 3 1 97.20 -65.34 298.60 o 17 3 1 185.61 -197.53 234.41 o -17 4 1 4.81 52.48 289.71 o -16 4 1 49.32 150.35 259.01 o -15 4 1 20.22 53.00 264.37 o -14 4 1 3104.44 3509.35 378.71 o -13 4 1 1023.34 1461.83 304.14 o -12 4 1 2929.98 2305.01 331.90 o -11 4 1 4539.13 4971.75 301.81 o -10 4 1 7543.50 6688.21 316.78 o -9 4 1 3193.32 3691.10 276.93 o -8 4 1 73916.77 73856.41 1396.61 o -7 4 1 51.85 -111.35 149.19 o -6 4 1 28520.64 28803.17 677.90 o -5 4 1 5622.66 5648.00 318.43 o -4 4 1 3015.00 3303.19 190.00 o -3 4 1 965.69 987.00 137.91 o -2 4 1 197.45 265.26 117.10 o -1 4 1 3212.04 3176.02 225.96 o 0 4 1 34963.52 33851.83 567.40 o 1 4 1 603.04 383.45 101.71 o 2 4 1 59090.50 55291.11 1476.01 o 3 4 1 4739.54 4086.06 247.92 o 4 4 1 352.66 137.74 128.12 o 5 4 1 5819.41 4729.77 272.53 o 6 4 1 776.81 675.93 155.03 o 7 4 1 4203.72 4255.16 291.97 o 8 4 1 13348.64 12717.23 325.32 o 9 4 1 59.02 175.11 170.53 o 10 4 1 4121.56 4420.97 303.29 o 11 4 1 25.19 -225.17 171.91 o 12 4 1 0.04 96.66 227.03 o 13 4 1 300.57 127.95 234.22 o 14 4 1 16.74 -378.99 253.80 o 15 4 1 349.91 -217.03 240.96 o 16 4 1 272.45 146.69 256.85 o 17 4 1 23.63 -66.38 311.54 o -17 5 1 62.83 103.62 260.37 o -16 5 1 117.98 245.82 276.82 o -15 5 1 51.64 -224.83 262.76 o -14 5 1 432.76 503.01 700.25 o -13 5 1 1687.53 1695.66 306.97 o -12 5 1 718.90 614.62 264.00 o -11 5 1 30.57 -148.77 187.10 o -10 5 1 1696.98 1871.97 322.50 o -9 5 1 19653.38 17612.73 569.16 o -8 5 1 2654.48 2635.09 312.50 o -7 5 1 27488.14 27489.43 722.09 o -6 5 1 7677.31 7545.48 360.77 o -5 5 1 11532.58 10619.61 443.93 o -4 5 1 10339.29 10340.29 335.97 o -3 5 1 6930.29 7554.08 390.33 o -2 5 1 794.21 625.56 148.58 o -1 5 1 4639.53 4202.77 203.10 o 0 5 1 23412.57 23216.85 462.30 o 1 5 1 33603.28 33848.92 893.14 o 2 5 1 15827.81 16955.40 455.48 o 3 5 1 13348.86 13401.22 667.99 o 4 5 1 368.87 248.84 146.35 o 5 5 1 1953.70 2391.18 222.31 o 6 5 1 6512.76 6441.66 295.68 o 7 5 1 8500.90 8504.44 323.19 o 8 5 1 2052.02 2069.69 277.75 o 9 5 1 5343.28 5213.98 313.22 o 10 5 1 107.73 19.52 175.75 o 11 5 1 65.57 -7.62 179.61 o 12 5 1 3.21 -14.00 186.25 o 13 5 1 0.14 -175.82 211.55 o 14 5 1 223.23 99.79 219.98 o 15 5 1 1587.63 1234.14 294.20 o 16 5 1 932.38 618.48 452.76 o 17 5 1 1268.91 1551.91 348.75 o -16 6 1 849.05 320.80 287.77 o -15 6 1 124.82 116.21 266.60 o -14 6 1 3.67 99.77 252.29 o -13 6 1 2.21 47.27 251.05 o -12 6 1 1116.42 1082.10 236.62 o -11 6 1 531.29 392.19 194.39 o -10 6 1 1.59 -11.75 197.27 o -9 6 1 880.76 1123.22 219.92 o -8 6 1 1477.13 1830.16 239.81 o -7 6 1 1087.93 681.28 172.24 o -6 6 1 2582.04 2673.18 205.97 o -5 6 1 1628.44 1475.31 166.56 o -4 6 1 922.23 951.53 157.78 o -3 6 1 130.96 4.87 165.91 o -2 6 1 144.74 -84.21 124.43 o -1 6 1 19107.62 19642.60 519.81 o 0 6 1 23593.01 24451.48 507.46 o 1 6 1 7950.92 8083.25 280.71 o 2 6 1 2687.07 2882.13 251.38 o 3 6 1 2443.36 2505.39 244.44 o 4 6 1 5361.15 5808.66 300.25 o 5 6 1 146.40 80.98 160.04 o 6 6 1 3012.60 3388.24 263.10 o 7 6 1 145.19 257.10 175.30 o 8 6 1 58.37 -14.62 172.14 o 9 6 1 1238.44 1503.52 283.96 o 10 6 1 4285.23 4605.75 314.63 o 11 6 1 234.04 126.33 248.24 o 12 6 1 1761.81 1789.73 251.06 o 13 6 1 709.24 906.70 277.54 o 14 6 1 577.34 711.86 358.78 o 15 6 1 1363.50 1278.72 295.15 o 16 6 1 2244.30 1834.07 310.62 o -16 7 1 769.57 646.17 286.14 o -15 7 1 249.51 48.96 278.80 o -14 7 1 2.71 -226.08 264.12 o -13 7 1 203.74 26.73 251.23 o -12 7 1 961.74 905.05 240.09 o -11 7 1 1398.13 1952.61 264.05 o -10 7 1 658.02 537.68 282.28 o -9 7 1 1674.35 1589.42 320.42 o -8 7 1 356.39 229.10 264.07 o -7 7 1 559.27 360.27 201.85 o -6 7 1 4807.33 4321.35 326.27 o -5 7 1 5029.34 5563.00 361.32 o -4 7 1 6059.47 6126.54 335.37 o -3 7 1 11218.68 9653.01 697.41 o -2 7 1 72.27 -22.16 138.42 o -1 7 1 7194.77 6855.39 437.58 o 0 7 1 4918.03 4968.55 245.11 o 1 7 1 29.31 143.23 146.43 o 2 7 1 385.00 469.90 188.61 o 3 7 1 171.76 313.47 182.29 o 4 7 1 110.45 88.69 170.73 o 5 7 1 2634.78 2619.29 283.16 o 6 7 1 2791.10 3209.18 284.34 o 7 7 1 1904.10 1874.44 241.46 o 8 7 1 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