# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_I _shelx_title ' a in C2/c' _shelx_refln_list_code 4 _shelx_F_calc_maximum 932.96 _exptl_crystal_F_000 1624.00 _reflns_d_resolution_high 0.7697 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y, -z+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -z' 'x+1/2, -y+1/2, z-1/2' _cell_length_a 7.2440 _cell_length_b 19.6930 _cell_length_c 21.1280 _cell_angle_alpha 90.000 _cell_angle_beta 90.980 _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 45600.96 49572.30 1395.34 o 4 0 0 7678.12 7891.70 328.26 o 6 0 0 15131.88 14370.40 837.47 o 8 0 0 95.66 -75.38 186.73 o 1 1 0 12638.98 14306.93 321.85 o 3 1 0 3729.50 3822.78 132.75 o 5 1 0 7128.12 7516.02 319.80 o 7 1 0 151.86 76.63 75.37 o 0 2 0 18104.92 19540.68 679.57 o 2 2 0 10.89 9.80 29.68 o 4 2 0 7010.42 6929.05 213.32 o 6 2 0 5002.83 4823.10 219.22 o 8 2 0 40.06 -123.34 205.57 o 1 3 0 37272.89 37233.12 737.98 o 3 3 0 26.93 58.17 36.84 o 5 3 0 13484.82 13084.01 355.94 o 7 3 0 166.53 196.43 113.79 o 9 3 0 63.65 -201.29 235.55 o 0 4 0 141437.59 137804.23 3756.84 o 2 4 0 7821.91 7782.65 207.94 o 4 4 0 8910.43 8572.12 248.04 o 6 4 0 7854.79 8162.92 404.37 o 8 4 0 3.31 111.75 145.91 o 1 5 0 36755.40 40734.16 816.63 o 3 5 0 2474.53 2541.74 112.02 o 5 5 0 1049.19 1090.03 107.33 o 7 5 0 9.29 -3.70 101.83 o 9 5 0 405.20 484.81 334.06 o 0 6 0 5889.75 5317.48 257.33 o 2 6 0 3194.01 3124.30 107.79 o 4 6 0 2931.22 3260.77 148.67 o 6 6 0 787.41 813.08 140.38 o 8 6 0 165.87 82.05 143.28 o 1 7 0 26109.95 24825.75 582.67 o 3 7 0 4801.29 4954.43 298.98 o 5 7 0 5896.29 6366.14 312.27 o 7 7 0 108.02 262.61 126.14 o 9 7 0 9.55 -105.43 221.90 o 0 8 0 36225.46 34601.75 1036.60 o 2 8 0 30454.81 31883.85 678.86 o 4 8 0 9133.63 8754.29 294.97 o 6 8 0 4862.51 5083.86 312.88 o 8 8 0 125.11 105.59 169.29 o 1 9 0 2624.01 2925.60 130.23 o 3 9 0 162.40 317.42 69.38 o 5 9 0 1425.68 1458.98 165.16 o 7 9 0 230.59 -11.63 142.45 o 0 10 0 6493.77 6691.37 297.49 o 2 10 0 402.03 459.75 59.63 o 4 10 0 138.76 97.71 86.33 o 6 10 0 64.27 -37.15 137.36 o 8 10 0 225.95 535.84 208.87 o 1 11 0 15024.00 14953.89 379.14 o 3 11 0 4153.54 4184.56 204.78 o 5 11 0 2770.02 3109.96 253.30 o 7 11 0 808.18 739.69 200.71 o 0 12 0 564.86 617.80 130.37 o 2 12 0 6489.37 6420.93 264.95 o 4 12 0 2969.18 3181.06 325.03 o 6 12 0 297.31 259.19 134.83 o 8 12 0 127.73 228.47 294.71 o 1 13 0 1803.11 2126.29 139.47 o 3 13 0 311.81 450.33 118.42 o 5 13 0 2832.46 3073.36 265.96 o 7 13 0 1341.34 1339.59 282.03 o 0 14 0 1045.26 1400.57 200.05 o 2 14 0 2670.20 2559.77 267.11 o 4 14 0 223.73 164.16 112.51 o 6 14 0 174.08 189.56 144.72 o 1 15 0 1388.35 1703.32 169.72 o 3 15 0 39.48 28.43 102.62 o 5 15 0 444.25 483.38 160.12 o 7 15 0 303.88 287.65 213.25 o 0 16 0 1291.19 1432.54 244.53 o 2 16 0 16.88 -114.14 95.40 o 4 16 0 286.06 314.82 137.75 o 6 16 0 63.47 199.52 148.23 o 1 17 0 6638.16 6606.45 311.72 o 3 17 0 142.10 45.13 113.31 o 5 17 0 2095.90 1947.23 301.91 o 7 17 0 509.59 479.67 344.34 o 0 18 0 1686.19 1979.37 289.88 o 2 18 0 4.34 -81.14 104.75 o 4 18 0 129.95 134.81 140.60 o 6 18 0 93.50 76.52 166.85 o 1 19 0 1.51 14.32 125.04 o 3 19 0 124.17 29.28 130.04 o 5 19 0 499.68 363.71 185.46 o 0 20 0 2515.84 2407.79 516.51 o 2 20 0 1086.46 856.07 202.75 o 4 20 0 1600.15 1486.78 228.96 o 1 21 0 7327.67 7860.22 546.02 o 3 21 0 638.97 509.74 254.41 o 5 21 0 2753.44 3663.58 361.39 o 0 22 0 128.12 194.44 284.38 o 2 22 0 51.20 -3.62 150.68 o 4 22 0 64.84 219.24 178.17 o 1 23 0 8.12 0.88 196.51 o 3 23 0 69.70 12.24 219.52 o 0 24 0 2962.13 3123.87 612.44 o 2 24 0 950.05 901.68 229.72 o 1 25 0 1914.57 1611.41 361.66 o -7 1 1 1150.14 1016.08 132.27 o -5 1 1 1513.40 1614.66 121.24 o -3 1 1 18932.46 17980.57 408.37 o -1 1 1 86734.73 89288.29 1885.11 o 1 1 1 7746.33 8117.65 177.50 o 3 1 1 49850.84 48616.92 990.76 o 5 1 1 828.79 1042.94 98.98 o 7 1 1 365.12 362.75 101.88 o -8 2 1 109.91 21.33 137.78 o -6 2 1 182.97 233.53 79.72 o -4 2 1 615.66 762.63 86.82 o -2 2 1 1743.52 1736.68 100.35 o 0 2 1 22465.53 25091.93 497.73 o 2 2 1 14848.07 16783.48 364.83 o 4 2 1 469.87 759.97 77.43 o 6 2 1 242.26 99.65 75.55 o 8 2 1 289.16 -63.39 193.58 o -9 3 1 412.94 377.74 295.51 o -7 3 1 406.71 222.93 114.65 o -5 3 1 1548.77 1726.41 136.39 o -3 3 1 5053.84 5029.51 171.56 o -1 3 1 1068.15 1221.35 56.32 o 1 3 1 1202.02 1217.11 49.98 o 3 3 1 5915.78 6221.19 184.57 o 5 3 1 872.01 1023.69 100.95 o 7 3 1 437.60 439.33 122.50 o -8 4 1 1025.04 723.38 213.90 o -6 4 1 14.82 -45.94 81.64 o -4 4 1 1769.19 1586.22 105.54 o -2 4 1 2874.09 3180.74 102.73 o 0 4 1 69335.91 76107.95 1485.32 o 2 4 1 74463.36 79474.18 1562.28 o 4 4 1 114.18 123.46 49.18 o 6 4 1 621.21 725.33 110.77 o 8 4 1 199.15 270.15 486.95 o -9 5 1 194.25 715.23 326.35 o -7 5 1 1734.49 1652.78 196.96 o -5 5 1 733.48 776.58 92.12 o -3 5 1 41794.95 39796.57 827.72 o -1 5 1 5967.44 5620.14 164.91 o 1 5 1 203.62 233.31 33.15 o 3 5 1 19969.05 19594.04 445.04 o 5 5 1 7318.96 7005.85 237.91 o 7 5 1 378.14 306.95 189.85 o 9 5 1 519.23 400.60 246.26 o -8 6 1 49.66 90.30 155.26 o -6 6 1 15.51 41.97 93.72 o -4 6 1 2553.86 2725.04 134.45 o -2 6 1 506.65 440.52 39.56 o 0 6 1 3858.97 4264.16 130.92 o 2 6 1 2365.45 2572.07 104.07 o 4 6 1 228.79 254.22 57.61 o 6 6 1 1925.99 1949.52 194.65 o 8 6 1 146.97 292.71 229.54 o -9 7 1 292.31 387.35 359.33 o -7 7 1 141.65 214.97 121.65 o -5 7 1 2009.80 1681.76 217.47 o -3 7 1 630.99 909.04 103.14 o -1 7 1 329.77 469.59 47.71 o 1 7 1 1.70 -3.03 29.36 o 3 7 1 328.63 450.18 56.92 o 5 7 1 159.50 384.05 84.27 o 7 7 1 67.02 56.75 172.87 o 9 7 1 58.87 64.87 286.09 o -8 8 1 1011.18 857.25 228.89 o -6 8 1 2386.11 2680.48 272.70 o -4 8 1 1311.69 1513.61 156.94 o -2 8 1 40109.05 39362.13 913.29 o 0 8 1 79804.46 83010.12 1652.81 o 2 8 1 102855.61 103373.59 2039.44 o 4 8 1 6125.50 5815.28 429.40 o 6 8 1 13.88 44.99 99.15 o 8 8 1 902.70 694.96 279.91 o -7 9 1 2867.43 2445.80 248.02 o -5 9 1 307.89 184.24 96.84 o -3 9 1 21243.47 20881.43 783.90 o -1 9 1 45647.37 46549.41 964.84 o 1 9 1 7696.86 7864.18 225.49 o 3 9 1 22831.75 22574.72 520.23 o 5 9 1 5443.49 4950.78 290.68 o 7 9 1 1278.08 1120.49 228.12 o -8 10 1 33.77 -68.80 180.51 o -6 10 1 76.80 309.16 117.85 o -4 10 1 2828.16 2767.63 218.11 o -2 10 1 1311.47 1628.57 119.74 o 0 10 1 7477.06 8453.06 245.89 o 2 10 1 8277.64 8820.31 249.78 o 4 10 1 897.26 882.43 130.06 o 6 10 1 1067.34 1186.29 176.27 o 8 10 1 281.13 363.94 575.18 o -7 11 1 31.05 -141.37 120.60 o -5 11 1 1210.98 1482.12 200.16 o -3 11 1 544.83 388.28 174.57 o -1 11 1 900.95 987.09 88.00 o 1 11 1 74.58 51.34 51.85 o 3 11 1 1470.08 1591.57 133.90 o 5 11 1 224.59 350.28 122.91 o 7 11 1 27.87 187.31 164.87 o -8 12 1 502.89 604.97 238.52 o -6 12 1 4974.82 5004.40 570.07 o -4 12 1 7088.22 7028.23 376.59 o -2 12 1 54063.31 50265.75 1185.76 o 0 12 1 8438.62 8214.67 255.05 o 2 12 1 26100.18 24748.35 650.62 o 4 12 1 20233.02 19335.16 731.96 o 6 12 1 124.25 148.08 120.37 o 8 12 1 1597.25 1918.60 444.13 o -7 13 1 1787.07 1954.36 378.69 o -5 13 1 475.27 471.02 140.96 o -3 13 1 4637.58 4925.34 312.55 o -1 13 1 33023.68 30912.85 782.73 o 1 13 1 2031.01 2044.87 138.04 o 3 13 1 16408.85 15756.90 554.42 o 5 13 1 766.77 830.18 158.26 o 7 13 1 610.84 529.47 236.65 o -6 14 1 429.68 683.51 172.07 o -4 14 1 1394.90 1159.41 173.23 o -2 14 1 36.24 7.52 81.36 o 0 14 1 180.14 276.12 74.58 o 2 14 1 474.81 404.28 96.51 o 4 14 1 411.74 694.38 145.10 o 6 14 1 297.98 506.10 163.15 o -7 15 1 113.23 453.89 217.74 o -5 15 1 1247.80 1387.47 208.15 o -3 15 1 1351.62 938.36 162.06 o -1 15 1 6976.76 6581.88 290.01 o 1 15 1 72.56 74.69 83.36 o 3 15 1 7419.66 7340.09 500.54 o 5 15 1 115.82 159.20 133.19 o 7 15 1 104.48 -55.94 246.37 o -6 16 1 2005.15 2261.78 279.05 o -4 16 1 907.85 730.61 165.68 o -2 16 1 24671.67 23449.38 757.64 o 0 16 1 1569.76 1838.44 189.32 o 2 16 1 4977.35 5743.77 429.01 o 4 16 1 11260.97 11787.05 520.43 o 6 16 1 88.14 279.45 193.78 o -7 17 1 317.92 500.23 332.35 o -5 17 1 6.93 179.33 149.14 o -3 17 1 253.86 235.49 130.46 o -1 17 1 11115.68 11097.55 448.35 o 1 17 1 1331.36 1551.00 158.97 o 3 17 1 4367.07 4614.23 325.62 o 5 17 1 43.38 204.94 150.49 o 7 17 1 94.52 70.24 307.50 o -6 18 1 24.65 127.30 175.37 o -4 18 1 1828.10 2447.90 334.51 o -2 18 1 28.41 142.24 119.57 o 0 18 1 3.16 -3.86 88.06 o 2 18 1 16.60 -132.32 100.39 o 4 18 1 244.45 68.71 132.32 o 6 18 1 324.26 149.01 200.30 o -5 19 1 488.23 346.63 182.28 o -3 19 1 803.30 709.10 241.58 o -1 19 1 1719.50 1915.40 250.92 o 1 19 1 44.50 101.82 134.47 o 3 19 1 1626.56 1531.72 270.20 o 5 19 1 16.44 74.18 160.39 o -4 20 1 779.64 722.83 276.07 o -2 20 1 12082.23 12971.90 657.73 o 0 20 1 996.53 728.13 176.24 o 2 20 1 4065.63 3999.89 362.23 o 4 20 1 5079.39 5525.67 508.63 o -5 21 1 213.54 210.48 182.31 o -3 21 1 0.44 -86.70 138.23 o -1 21 1 100.18 92.50 152.56 o 1 21 1 3.49 -85.71 139.72 o 3 21 1 90.24 66.55 165.88 o 5 21 1 49.50 -86.89 160.89 o -4 22 1 340.23 408.91 188.32 o -2 22 1 950.99 1015.59 219.11 o 0 22 1 4.80 -34.97 204.55 o 2 22 1 66.33 142.23 163.98 o 4 22 1 675.25 692.09 231.90 o -3 23 1 461.32 380.49 287.74 o -1 23 1 898.99 1150.32 310.92 o 1 23 1 95.29 -46.11 197.87 o 3 23 1 728.69 1178.29 381.70 o -2 24 1 730.67 384.19 189.00 o 0 24 1 281.38 386.34 241.54 o 2 24 1 585.22 752.48 284.07 o -1 25 1 5.54 163.96 420.57 o 1 25 1 5.24 365.75 373.46 o -8 0 2 2451.17 4107.20 652.70 o -6 0 2 4631.46 3906.03 335.84 o -4 0 2 35833.99 33345.15 1026.65 o -2 0 2 28628.76 30424.16 924.07 o 0 0 2 83091.31 81276.02 2205.39 o 2 0 2 870423.50 843501.81 22704.73 o 4 0 2 43897.69 44181.14 1314.62 o 6 0 2 3440.40 3565.12 263.46 o 8 0 2 1583.95 1681.43 432.56 o -7 1 2 686.68 719.64 123.88 o -5 1 2 71.43 141.98 68.28 o -3 1 2 31007.30 31514.38 732.29 o -1 1 2 669.80 713.04 41.77 o 1 1 2 20574.38 23128.74 465.36 o 3 1 2 2506.98 2671.31 114.32 o 5 1 2 2253.87 2301.42 144.33 o 7 1 2 642.95 601.23 137.30 o -8 2 2 4.56 86.86 133.05 o -6 2 2 1351.26 1722.42 142.45 o -4 2 2 1358.40 1477.28 116.24 o -2 2 2 6204.21 5970.39 175.11 o 0 2 2 17053.79 19170.59 385.09 o 2 2 2 552.96 1244.92 99.60 o 4 2 2 1001.32 1140.33 90.36 o 6 2 2 246.77 231.14 76.46 o 8 2 2 1279.48 1799.63 481.39 o -9 3 2 179.67 -34.26 227.84 o -7 3 2 63.37 39.25 141.93 o -5 3 2 2872.07 3017.79 162.54 o -3 3 2 39684.39 39503.20 822.74 o -1 3 2 20874.03 21983.51 566.46 o 1 3 2 35748.75 35736.89 712.35 o 3 3 2 10153.83 9826.27 252.31 o 5 3 2 2984.61 2925.43 156.21 o 7 3 2 1616.00 1490.82 205.01 o 9 3 2 18.61 340.05 376.03 o -8 4 2 2048.53 1536.70 205.73 o -6 4 2 3035.32 3093.25 235.10 o -4 4 2 21866.33 21232.66 497.97 o -2 4 2 12445.07 12950.80 295.32 o 0 4 2 45505.75 48051.37 950.70 o 2 4 2 92230.84 94646.32 1849.04 o 4 4 2 36.36 75.77 48.31 o 6 4 2 4942.14 5080.61 225.67 o 8 4 2 1084.02 1147.79 358.04 o -9 5 2 70.46 574.75 365.75 o -7 5 2 3231.29 3696.28 279.56 o -5 5 2 1438.62 1496.81 130.74 o -3 5 2 2483.04 2560.26 125.90 o -1 5 2 1942.87 1986.30 101.17 o 1 5 2 88608.64 93131.06 1817.43 o 3 5 2 11.65 38.63 36.01 o 5 5 2 131.23 189.95 64.27 o 7 5 2 422.57 634.38 197.31 o 9 5 2 144.98 416.29 418.86 o -8 6 2 32.84 102.80 134.87 o -6 6 2 1620.93 1774.78 194.99 o -4 6 2 9.10 65.55 45.84 o -2 6 2 9992.01 10635.53 290.13 o 0 6 2 1780.81 1960.30 89.80 o 2 6 2 3606.07 3562.33 123.92 o 4 6 2 2017.18 2040.58 120.96 o 6 6 2 19.98 -2.81 88.93 o 8 6 2 327.32 404.25 532.78 o -9 7 2 352.96 595.31 392.30 o -7 7 2 185.62 222.14 123.38 o -5 7 2 494.33 571.78 129.69 o -3 7 2 28170.05 26827.13 581.06 o -1 7 2 328.71 278.88 37.04 o 1 7 2 21378.77 20237.14 449.50 o 3 7 2 12295.08 12023.77 304.81 o 5 7 2 7498.43 7922.60 299.37 o 7 7 2 265.88 444.07 162.95 o 9 7 2 91.96 -256.62 227.42 o -8 8 2 5.55 -60.68 159.06 o -6 8 2 29.57 52.28 100.07 o -4 8 2 25711.61 24971.07 848.98 o -2 8 2 1028.81 993.00 80.40 o 0 8 2 77453.88 78876.71 1573.78 o 2 8 2 15521.75 13968.70 340.77 o 4 8 2 3983.67 4134.84 219.56 o 6 8 2 5891.37 5759.43 332.03 o 8 8 2 262.43 -163.85 404.30 o -7 9 2 447.54 565.83 151.91 o -5 9 2 385.73 193.22 100.55 o -3 9 2 3553.44 3358.52 163.32 o -1 9 2 3406.79 2801.66 128.07 o 1 9 2 2477.54 2928.30 130.99 o 3 9 2 1071.71 977.56 85.96 o 5 9 2 286.26 204.69 99.24 o 7 9 2 203.21 205.26 151.70 o -8 10 2 10.71 -147.56 169.82 o -6 10 2 828.76 790.50 154.88 o -4 10 2 779.52 645.72 173.09 o -2 10 2 1550.04 1557.14 112.43 o 0 10 2 9.64 17.55 43.55 o 2 10 2 7252.76 7703.37 232.17 o 4 10 2 15.09 207.60 76.83 o 6 10 2 230.00 283.68 119.05 o 8 10 2 1.59 109.09 241.96 o -7 11 2 0.48 -98.73 124.31 o -5 11 2 5132.32 5555.38 336.68 o -3 11 2 4926.54 4936.29 281.04 o -1 11 2 460.25 632.55 72.06 o 1 11 2 26785.88 25550.33 586.17 o 3 11 2 1541.02 1676.11 137.81 o 5 11 2 3329.41 3775.19 271.47 o 7 11 2 606.81 808.51 302.22 o -8 12 2 193.16 -4.57 182.18 o -6 12 2 1366.43 1199.08 192.39 o -4 12 2 6204.57 6153.51 396.98 o -2 12 2 231.86 269.29 80.31 o 0 12 2 4354.00 4007.22 182.85 o 2 12 2 2972.04 3179.74 232.62 o 4 12 2 344.01 203.37 136.86 o 6 12 2 827.92 892.41 206.13 o 8 12 2 19.56 129.47 255.52 o -7 13 2 21.04 42.29 140.15 o -5 13 2 5553.66 5786.92 368.68 o -3 13 2 3647.55 3898.59 272.34 o -1 13 2 2593.59 2747.35 210.58 o 1 13 2 1614.51 1798.04 150.42 o 3 13 2 874.80 927.42 124.10 o 5 13 2 25.74 -136.72 102.61 o 7 13 2 1086.34 688.59 225.57 o -6 14 2 54.99 224.46 151.82 o -4 14 2 1356.67 1061.02 199.42 o -2 14 2 367.87 268.58 106.63 o 0 14 2 1043.93 1151.02 119.45 o 2 14 2 2484.79 2328.34 212.11 o 4 14 2 382.24 463.00 132.73 o 6 14 2 81.05 52.53 162.70 o -7 15 2 95.11 3.93 163.81 o -5 15 2 965.88 1320.14 269.08 o -3 15 2 336.27 259.15 120.86 o -1 15 2 33.79 -15.85 76.86 o 1 15 2 1391.74 1290.63 139.07 o 3 15 2 808.13 872.15 155.03 o 5 15 2 177.94 171.49 138.35 o 7 15 2 307.33 483.66 218.02 o -6 16 2 82.69 -20.39 141.19 o -4 16 2 525.23 414.39 145.59 o -2 16 2 439.06 408.91 172.47 o 0 16 2 238.86 232.61 91.77 o 2 16 2 821.25 899.84 208.62 o 4 16 2 2.01 92.65 157.26 o 6 16 2 148.26 87.44 182.11 o -7 17 2 68.87 308.36 286.95 o -5 17 2 3001.61 3562.45 323.47 o -3 17 2 2124.15 2293.09 274.34 o -1 17 2 38.60 -140.19 93.46 o 1 17 2 11315.63 11970.26 578.85 o 3 17 2 1293.98 1132.09 183.04 o 5 17 2 288.31 246.57 157.62 o -6 18 2 11.70 -84.84 155.91 o -4 18 2 377.51 134.67 188.29 o -2 18 2 240.41 195.94 130.93 o 0 18 2 253.56 161.80 100.09 o 2 18 2 985.00 976.69 173.79 o 4 18 2 67.96 67.04 133.16 o 6 18 2 11.94 -11.42 189.69 o -5 19 2 1163.02 1161.75 225.68 o -3 19 2 37.35 29.11 126.85 o -1 19 2 98.05 27.12 126.62 o 1 19 2 101.32 393.56 152.81 o 3 19 2 145.38 14.57 131.69 o 5 19 2 61.63 -15.20 147.71 o -4 20 2 2377.22 1873.05 252.26 o -2 20 2 1066.15 936.48 204.69 o 0 20 2 3493.48 3819.83 344.45 o 2 20 2 1267.62 1379.05 229.89 o 4 20 2 103.69 -44.18 143.50 o -5 21 2 1849.07 2163.09 291.72 o -3 21 2 4591.52 4435.73 361.48 o -1 21 2 16.85 -42.27 136.01 o 1 21 2 11755.91 14696.21 1351.22 o 3 21 2 1182.76 711.38 208.05 o 5 21 2 795.63 660.98 251.80 o -4 22 2 9.42 -24.73 142.59 o 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