# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_I _shelx_title ' 031113A in P2(1)/n' _shelx_refln_list_code 4 _shelx_F_calc_maximum 494.23 _exptl_crystal_F_000 1992.00 _reflns_d_resolution_high 0.7986 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 9.2044 _cell_length_b 11.4332 _cell_length_c 35.9223 _cell_angle_alpha 90.000 _cell_angle_beta 92.837 _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 109188.95 110825.29 2390.85 o 4 0 0 28450.01 28026.43 692.57 o 6 0 0 4600.26 4630.93 424.88 o 8 0 0 73.54 -81.63 189.37 o 10 0 0 1499.92 1456.28 234.89 o 1 1 0 4627.51 4857.27 139.71 o 2 1 0 344.53 341.41 67.00 o 3 1 0 1214.08 1308.56 74.56 o 4 1 0 43280.81 42421.08 704.91 o 5 1 0 64.20 -46.83 88.29 o 6 1 0 22573.43 22255.05 442.64 o 7 1 0 473.84 490.26 128.39 o 8 1 0 9743.12 10083.34 291.95 o 9 1 0 340.97 535.19 150.01 o 10 1 0 1498.98 1898.73 313.05 o 11 1 0 136.51 235.06 194.35 o 0 2 0 54834.04 57559.29 1532.79 o 1 2 0 1657.95 1881.63 68.02 o 2 2 0 174976.88 174506.45 2862.01 o 3 2 0 12070.71 12845.71 228.73 o 4 2 0 22514.53 22592.85 373.90 o 5 2 0 269.69 147.32 123.72 o 6 2 0 3084.01 3161.58 153.72 o 7 2 0 60.81 385.16 161.87 o 8 2 0 35.32 138.66 134.16 o 9 2 0 58.19 486.21 173.61 o 10 2 0 1353.79 1872.58 220.73 o 11 2 0 102.20 411.24 289.65 o 1 3 0 14755.46 15698.04 273.10 o 2 3 0 33119.15 35618.64 555.56 o 3 3 0 6034.48 6381.78 153.15 o 4 3 0 23179.21 22648.74 348.96 o 5 3 0 2796.35 2661.64 120.34 o 6 3 0 21464.74 21225.72 430.12 o 7 3 0 3624.54 3603.73 177.53 o 8 3 0 9921.17 9469.04 343.55 o 9 3 0 1436.04 1600.63 197.88 o 10 3 0 2759.79 2487.13 229.17 o 11 3 0 339.79 550.93 320.25 o 0 4 0 66849.60 66490.05 1264.94 o 1 4 0 24884.94 26514.28 434.88 o 2 4 0 44078.47 43130.86 808.25 o 3 4 0 2650.18 2587.39 116.45 o 4 4 0 17826.58 18001.61 337.07 o 5 4 0 8029.20 7734.19 307.78 o 6 4 0 2521.07 2895.72 168.49 o 7 4 0 2.05 -20.99 151.52 o 8 4 0 402.60 615.94 298.49 o 9 4 0 213.84 407.45 189.60 o 10 4 0 651.84 1050.26 200.62 o 11 4 0 112.98 185.45 344.60 o 1 5 0 237.38 237.77 80.69 o 2 5 0 4062.77 4147.48 143.00 o 3 5 0 168.15 117.26 92.88 o 4 5 0 18442.98 18261.11 354.57 o 5 5 0 9418.92 8784.50 263.32 o 6 5 0 7569.68 7688.63 256.81 o 7 5 0 3279.92 3362.13 265.48 o 8 5 0 2246.29 1819.43 208.72 o 9 5 0 1241.58 1527.48 237.35 o 10 5 0 1348.81 931.27 281.61 o 0 6 0 49170.92 50139.84 1237.86 o 1 6 0 23000.29 22859.45 359.13 o 2 6 0 28835.27 28771.36 499.64 o 3 6 0 14106.57 13127.18 290.27 o 4 6 0 3311.00 3598.60 165.04 o 5 6 0 181.73 291.39 147.97 o 6 6 0 3902.11 3909.83 211.27 o 7 6 0 485.34 429.73 149.01 o 8 6 0 90.48 519.99 209.61 o 9 6 0 219.90 139.45 260.61 o 10 6 0 643.28 847.40 264.59 o 1 7 0 3242.68 3255.41 112.97 o 2 7 0 2249.80 2700.38 168.93 o 3 7 0 1126.92 1062.62 131.74 o 4 7 0 4274.46 4426.51 218.85 o 5 7 0 7648.75 7498.81 269.21 o 6 7 0 8491.03 8054.60 285.68 o 7 7 0 6639.43 6341.39 301.14 o 8 7 0 1310.97 1706.95 256.13 o 9 7 0 1745.96 1804.28 266.03 o 10 7 0 164.09 534.92 324.84 o 0 8 0 9765.77 9673.15 297.31 o 1 8 0 14697.55 14238.84 312.27 o 2 8 0 5089.60 5016.97 189.47 o 3 8 0 9598.24 9229.86 319.01 o 4 8 0 2361.63 2524.12 165.77 o 5 8 0 1126.91 1369.10 169.17 o 6 8 0 870.66 750.81 179.29 o 7 8 0 6.92 -129.89 269.92 o 8 8 0 95.74 586.30 360.66 o 9 8 0 264.31 637.64 243.03 o 1 9 0 455.27 127.19 120.58 o 2 9 0 331.35 529.86 133.44 o 3 9 0 3020.01 2839.58 179.71 o 4 9 0 1969.45 1815.61 175.75 o 5 9 0 9044.59 8907.50 522.22 o 6 9 0 705.48 636.49 185.10 o 7 9 0 3045.49 3799.22 272.47 o 8 9 0 620.24 639.72 240.13 o 0 10 0 1760.07 1778.14 266.48 o 1 10 0 7912.09 8012.08 356.91 o 2 10 0 120.04 78.26 137.86 o 3 10 0 6891.37 6260.56 253.74 o 4 10 0 17.20 15.52 155.46 o 5 10 0 2053.99 2313.49 268.73 o 6 10 0 12.25 423.12 198.71 o 7 10 0 15.63 15.74 187.59 o 8 10 0 283.65 638.07 260.61 o 1 11 0 877.64 357.97 201.04 o 2 11 0 140.48 246.21 183.06 o 3 11 0 4001.31 3557.02 280.68 o 4 11 0 499.33 542.58 165.02 o 5 11 0 2302.33 2246.87 235.02 o 6 11 0 1.82 146.31 235.94 o 7 11 0 2681.49 2627.25 262.08 o 0 12 0 43.31 -234.67 358.19 o 1 12 0 5385.70 4883.27 413.03 o 2 12 0 3.98 -214.09 214.09 o 3 12 0 2543.17 2386.00 484.36 o 4 12 0 13.80 26.92 270.22 o 5 12 0 360.91 296.06 194.52 o 6 12 0 49.25 492.17 216.59 o 1 13 0 25.90 150.69 415.00 o 2 13 0 14.62 -297.51 297.51 o 3 13 0 1129.20 362.71 297.72 o 4 13 0 83.19 160.12 260.84 o 0 14 0 150.84 108.69 459.47 o 1 14 0 1971.41 1539.76 352.79 o 2 14 0 39.88 -89.06 305.14 o -11 0 1 1597.17 1802.59 279.43 o -9 0 1 6450.11 6393.85 348.44 o -7 0 1 12302.18 10444.35 419.94 o -5 0 1 11616.16 11992.11 384.17 o -3 0 1 2675.14 2956.46 146.69 o -1 0 1 25823.78 23571.19 738.61 o 1 0 1 27757.65 24341.91 760.84 o 3 0 1 24868.87 27121.03 650.57 o 5 0 1 31089.62 30460.35 857.18 o 7 0 1 11896.02 11086.20 412.97 o 9 0 1 1055.90 1467.44 226.20 o 11 0 1 10.82 215.61 229.65 o -11 1 1 449.80 537.19 204.68 o -10 1 1 15.32 372.03 153.60 o -9 1 1 65.84 122.58 133.04 o -8 1 1 16.45 161.56 143.76 o -7 1 1 1977.01 2028.60 241.38 o -6 1 1 40.79 134.72 115.55 o -5 1 1 30409.25 30223.83 543.67 o -4 1 1 1288.20 1344.90 79.67 o -3 1 1 62936.27 66938.44 1054.61 o -2 1 1 70.88 90.08 57.05 o -1 1 1 90017.88 90124.76 2333.16 o 1 1 1 6315.22 6181.35 162.98 o 2 1 1 1485.12 1836.97 96.44 o 3 1 1 15270.14 16458.38 302.71 o 4 1 1 771.80 725.78 85.93 o 5 1 1 132.14 122.09 89.65 o 6 1 1 349.53 469.56 117.55 o 7 1 1 7434.89 7274.26 232.69 o 8 1 1 13.60 277.88 132.54 o 9 1 1 4084.01 3858.55 199.42 o 10 1 1 280.79 704.89 155.94 o 11 1 1 2600.66 2567.19 245.34 o -11 2 1 1731.98 2608.77 307.38 o -10 2 1 556.78 607.64 177.39 o -9 2 1 7993.21 7565.09 320.74 o -8 2 1 618.18 749.68 145.51 o -7 2 1 13114.34 12103.24 309.30 o -6 2 1 176.63 353.89 118.64 o -5 2 1 17487.56 16728.51 308.41 o -4 2 1 405.49 554.41 83.60 o -3 2 1 6405.97 7229.16 178.31 o -2 2 1 12917.18 13560.69 302.42 o -1 2 1 1899.02 2270.47 74.05 o 0 2 1 1122.54 1159.75 64.19 o 1 2 1 638.54 749.71 55.17 o 2 2 1 3114.48 3212.61 114.72 o 3 2 1 51247.27 53308.42 971.09 o 4 2 1 886.21 971.58 82.19 o 5 2 1 16296.85 16027.14 331.03 o 6 2 1 608.86 523.18 111.71 o 7 2 1 12321.78 11827.69 303.97 o 8 2 1 865.37 900.47 141.48 o 9 2 1 1274.75 1189.05 187.14 o 10 2 1 410.93 353.58 181.54 o 11 2 1 76.66 261.55 204.69 o -11 3 1 120.51 -34.49 207.90 o -10 3 1 102.31 243.79 182.07 o -9 3 1 28.45 42.67 167.18 o -8 3 1 1075.92 1363.06 196.68 o -7 3 1 2643.75 2463.33 157.76 o -6 3 1 4264.03 4336.99 158.62 o -5 3 1 19266.23 18596.06 338.81 o -4 3 1 3250.44 3208.50 101.48 o -3 3 1 25428.94 26540.63 435.12 o -2 3 1 1776.65 1655.79 89.19 o -1 3 1 18346.22 19367.18 322.08 o 0 3 1 20484.92 21408.54 447.76 o 1 3 1 9517.64 9837.79 193.16 o 2 3 1 10380.37 10627.04 306.63 o 3 3 1 2806.44 2792.17 103.49 o 4 3 1 610.89 550.42 69.80 o 5 3 1 1077.79 1329.04 137.35 o 6 3 1 43.60 392.01 110.23 o 7 3 1 5217.44 5327.90 206.07 o 8 3 1 99.32 237.77 159.95 o 9 3 1 5880.74 6186.00 295.63 o 10 3 1 358.00 529.52 182.54 o 11 3 1 2019.79 1797.62 238.42 o -11 4 1 1755.39 1750.04 287.81 o -10 4 1 205.91 661.09 197.06 o -9 4 1 3637.15 3432.02 245.40 o -8 4 1 1913.01 1990.53 203.65 o -7 4 1 9753.86 9488.75 338.45 o -6 4 1 875.35 1105.64 144.65 o -5 4 1 11275.67 10830.18 284.13 o -4 4 1 212.80 137.41 92.89 o -3 4 1 2231.46 2307.30 113.89 o -2 4 1 25.00 -35.43 98.56 o -1 4 1 3729.83 4136.41 124.77 o 0 4 1 4799.70 5092.83 146.65 o 1 4 1 14010.32 13740.65 281.14 o 2 4 1 41799.08 42984.29 674.49 o 3 4 1 19737.02 20589.95 365.77 o 4 4 1 11862.22 12095.40 221.50 o 5 4 1 28165.23 26975.78 459.53 o 6 4 1 4395.52 4337.85 247.09 o 7 4 1 3764.40 3715.59 227.24 o 8 4 1 2047.27 2139.25 290.54 o 9 4 1 906.37 1157.76 246.69 o 10 4 1 87.75 482.48 299.46 o 11 4 1 0.03 71.05 247.37 o -10 5 1 1.91 280.03 308.78 o -9 5 1 1.79 20.55 183.53 o -8 5 1 318.98 438.71 175.52 o -7 5 1 1100.20 1159.56 181.19 o -6 5 1 1737.84 1677.03 166.54 o -5 5 1 2621.73 2632.75 172.17 o -4 5 1 14286.73 13998.76 295.40 o -3 5 1 17554.87 16568.55 322.73 o -2 5 1 29341.61 30236.09 568.01 o -1 5 1 7199.24 7314.85 215.00 o 0 5 1 31345.10 32588.72 472.02 o 1 5 1 17060.59 17546.63 320.94 o 2 5 1 7610.84 7839.36 195.91 o 3 5 1 1816.75 1823.82 117.15 o 4 5 1 3929.67 4236.64 160.58 o 5 5 1 258.82 329.26 130.66 o 6 5 1 196.52 73.04 139.28 o 7 5 1 1207.43 939.25 182.41 o 8 5 1 1997.54 2029.51 207.58 o 9 5 1 2010.97 2200.22 270.59 o 10 5 1 931.30 1671.27 434.77 o -10 6 1 1884.59 2025.76 278.57 o -9 6 1 1410.88 1729.65 253.79 o -8 6 1 2976.45 3442.72 251.72 o -7 6 1 2374.66 2556.04 187.77 o -6 6 1 4080.48 3896.65 210.64 o -5 6 1 2053.36 1957.49 169.33 o -4 6 1 283.79 391.63 121.67 o -3 6 1 174.53 300.01 108.25 o -2 6 1 1110.59 1062.21 150.69 o -1 6 1 37.42 108.96 66.36 o 0 6 1 19822.81 20206.35 324.76 o 1 6 1 11732.87 11804.93 254.00 o 2 6 1 28436.12 27433.01 481.78 o 3 6 1 7694.26 7360.17 242.95 o 4 6 1 20130.31 19732.09 488.65 o 5 6 1 8304.11 8089.89 265.28 o 6 6 1 5809.49 6039.39 246.02 o 7 6 1 2105.61 2180.05 183.66 o 8 6 1 2243.04 2022.78 258.07 o 9 6 1 226.32 598.64 301.37 o 10 6 1 565.15 811.63 516.28 o -10 7 1 0.24 -42.77 248.91 o -9 7 1 371.07 441.38 221.84 o -8 7 1 941.93 1331.08 245.37 o -7 7 1 12.68 478.47 159.36 o -6 7 1 4075.83 3857.72 269.79 o -5 7 1 553.21 634.96 156.26 o -4 7 1 9320.94 8886.61 305.93 o -3 7 1 4632.95 4526.33 179.30 o -2 7 1 24738.41 23879.58 576.54 o -1 7 1 2180.52 2057.14 129.07 o 0 7 1 5134.20 4960.19 140.75 o 1 7 1 1544.66 1570.02 90.76 o 2 7 1 9636.96 9713.18 246.62 o 3 7 1 189.80 216.76 129.75 o 4 7 1 502.91 394.41 123.08 o 5 7 1 780.54 891.37 166.34 o 6 7 1 170.17 505.06 161.90 o 7 7 1 2527.12 2324.31 215.22 o 8 7 1 1327.29 1413.39 247.05 o 9 7 1 1445.27 1553.11 274.61 o -9 8 1 866.60 917.87 361.89 o -8 8 1 1971.05 2094.84 272.86 o -7 8 1 1544.47 1453.20 205.87 o -6 8 1 4304.96 3863.37 247.30 o -5 8 1 1504.86 1661.17 175.13 o -4 8 1 1004.10 1050.12 147.80 o -3 8 1 1103.60 914.44 135.95 o -2 8 1 268.57 390.46 122.72 o -1 8 1 10.01 6.90 128.26 o 0 8 1 9306.93 9373.91 206.32 o 1 8 1 910.18 898.83 125.72 o 2 8 1 12121.94 11991.13 291.50 o 3 8 1 2248.35 2004.29 153.14 o 4 8 1 10597.75 10539.92 285.04 o 5 8 1 2348.13 2325.47 214.79 o 6 8 1 7964.81 7222.46 319.52 o 7 8 1 425.76 483.90 181.87 o 8 8 1 1616.45 1582.11 261.99 o 9 8 1 3.41 342.40 457.00 o -8 9 1 560.16 660.42 454.53 o -7 9 1 108.56 394.10 239.03 o -6 9 1 3291.83 3478.70 434.49 o -5 9 1 521.43 435.99 168.89 o -4 9 1 11052.22 10891.57 297.83 o -3 9 1 399.35 126.58 127.41 o -2 9 1 11985.72 12342.66 394.13 o -1 9 1 240.58 370.00 125.58 o 0 9 1 10783.24 10759.08 324.21 o 1 9 1 339.69 379.74 124.78 o 2 9 1 4214.79 4207.34 185.59 o 3 9 1 317.56 152.41 172.21 o 4 9 1 7.98 -61.17 144.93 o 5 9 1 2101.55 1839.00 205.73 o 6 9 1 614.94 634.88 221.84 o 7 9 1 290.26 685.64 201.13 o 8 9 1 1377.53 1769.28 260.92 o -8 10 1 2325.36 2636.42 301.44 o -7 10 1 180.50 225.35 337.83 o -6 10 1 1920.53 1873.69 210.86 o -5 10 1 665.50 833.67 195.92 o -4 10 1 47.43 81.51 152.87 o -3 10 1 962.90 1139.53 171.97 o -2 10 1 137.54 209.31 128.38 o -1 10 1 605.87 627.22 162.68 o 0 10 1 2414.78 2444.09 193.95 o 1 10 1 11.18 49.48 153.86 o 2 10 1 8186.62 8175.14 281.34 o 3 10 1 616.07 529.39 147.92 o 4 10 1 8576.05 8497.36 304.28 o 5 10 1 26.95 181.97 181.24 o 6 10 1 3939.45 3416.52 258.24 o 7 10 1 251.00 580.04 196.57 o 8 10 1 1792.67 1683.47 285.59 o -7 11 1 222.38 547.39 212.62 o -6 11 1 1261.09 1231.52 208.62 o -5 11 1 5.58 595.68 267.91 o -4 11 1 4603.11 4681.89 245.43 o -3 11 1 0.83 -192.80 195.08 o -2 11 1 8687.28 8439.81 371.44 o -1 11 1 85.63 97.98 188.92 o 0 11 1 3713.88 3798.55 277.88 o 1 11 1 0.73 119.11 362.28 o 2 11 1 843.49 690.43 210.12 o 3 11 1 450.16 714.94 218.51 o 4 11 1 126.91 213.91 179.35 o 5 11 1 443.10 661.70 202.32 o 6 11 1 311.19 213.70 195.06 o 7 11 1 339.52 570.13 222.35 o -6 12 1 1005.92 932.90 252.90 o -5 12 1 40.74 348.84 193.40 o -4 12 1 1213.20 1159.13 258.65 o -3 12 1 18.81 394.17 219.27 o -2 12 1 23.85 -196.13 196.13 o -1 12 1 120.43 -94.64 269.66 o 0 12 1 1300.40 881.78 449.59 o 1 12 1 6.26 -68.94 209.01 o 2 12 1 4770.29 4861.10 319.06 o 3 12 1 6.68 -202.16 202.16 o 4 12 1 4704.22 4094.65 336.29 o 5 12 1 65.54 352.51 269.41 o 6 12 1 2441.54 2493.34 255.39 o -4 13 1 2205.45 1716.83 508.87 o -3 13 1 529.42 34.02 321.13 o -2 13 1 3406.71 2747.66 623.74 o -1 13 1 492.18 -220.63 295.18 o 0 13 1 3507.43 3247.75 383.85 o 1 13 1 248.67 54.77 287.24 o 2 13 1 805.89 461.70 303.02 o 3 13 1 373.08 87.17 218.81 o 4 13 1 2.56 189.65 271.24 o -2 14 1 1.01 -344.60 344.60 o -1 14 1 105.94 -117.90 461.94 o 0 14 1 569.27 454.48 310.90 o 1 14 1 56.96 -482.94 482.94 o 2 14 1 1624.87 1181.12 341.88 o -10 0 2 687.61 773.00 230.07 o -8 0 2 5465.09 5381.39 308.80 o -6 0 2 29179.57 28945.89 771.11 o -4 0 2 70467.84 70806.76 1656.31 o -2 0 2 116913.10 122490.18 2640.50 o 2 0 2 50630.87 50003.06 1264.77 o 4 0 2 13053.27 13283.77 383.33 o 6 0 2 23888.35 23556.92 1080.74 o 8 0 2 5482.72 5858.14 310.79 o 10 0 2 4131.72 3818.65 303.05 o -11 1 2 5.77 65.62 180.22 o -10 1 2 3185.49 3627.47 212.69 o -9 1 2 179.30 320.36 137.23 o -8 1 2 3118.43 3531.21 192.21 o -7 1 2 44.96 101.07 167.94 o -6 1 2 170.74 53.01 172.21 o -5 1 2 1670.46 1928.33 121.31 o -4 1 2 3309.45 3336.82 107.31 o -3 1 2 361.28 284.35 71.61 o -2 1 2 94198.36 94594.22 1520.69 o -1 1 2 524.12 656.66 60.46 o 1 1 2 880.98 1160.12 50.74 o 2 1 2 244260.50 236861.22 4845.34 o 3 1 2 4229.52 4334.38 125.66 o 4 1 2 30599.31 30153.41 522.38 o 5 1 2 164.68 153.79 90.00 o 6 1 2 11768.95 12025.04 299.86 o 7 1 2 53.27 119.56 115.38 o 8 1 2 365.38 325.80 152.60 o 9 1 2 0.94 294.51 138.83 o 10 1 2 131.95 -174.88 177.66 o 11 1 2 0.10 303.06 205.85 o -11 2 2 379.47 573.99 202.80 o -10 2 2 988.09 909.66 200.62 o -9 2 2 661.56 782.29 284.32 o -8 2 2 6282.36 6140.33 231.69 o -7 2 2 1597.50 1501.87 141.31 o -6 2 2 35376.45 36560.98 660.80 o -5 2 2 8773.49 8676.98 290.89 o -4 2 2 37785.60 36747.20 639.09 o -3 2 2 1097.95 988.47 78.52 o -2 2 2 30764.04 31391.22 535.61 o -1 2 2 65275.18 70242.79 1023.32 o 0 2 2 33930.23 34655.57 589.62 o 1 2 2 5499.25 6132.08 125.96 o 2 2 2 8490.88 10022.83 168.25 o 3 2 2 2908.33 2964.85 98.90 o 4 2 2 5794.81 6228.72 167.85 o 5 2 2 966.97 983.18 143.33 o 6 2 2 9020.86 8651.87 237.88 o 7 2 2 308.09 214.22 120.32 o 8 2 2 6746.69 6401.85 234.25 o 9 2 2 544.58 946.15 182.88 o 10 2 2 2364.90 2418.12 233.12 o 11 2 2 369.63 834.49 261.32 o -11 3 2 37.29 -18.86 213.66 o -10 3 2 3092.80 3174.42 251.93 o -9 3 2 265.92 588.23 323.22 o -8 3 2 3297.01 3470.94 228.50 o -7 3 2 7.20 135.54 127.01 o -6 3 2 1317.80 1224.95 114.65 o -5 3 2 48.99 22.70 88.80 o -4 3 2 939.15 859.62 83.41 o -3 3 2 3553.68 3698.90 116.94 o -2 3 2 38543.67 39890.05 616.89 o -1 3 2 5672.92 5752.02 137.52 o 0 3 2 103366.86 100998.18 2418.21 o 1 3 2 5226.99 5168.73 132.32 o 2 3 2 17630.43 17947.40 350.17 o 3 3 2 1934.95 1811.42 90.50 o 4 3 2 32801.62 33113.80 481.45 o 5 3 2 5454.15 5289.59 145.67 o 6 3 2 7759.07 7804.25 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