# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_2238986 _cell_angle_alpha 90.000 _cell_angle_beta 104.499 _cell_angle_gamma 90.000 _cell_length_a 12.2801 _cell_length_b 23.0385 _cell_length_c 13.7091 _exptl_crystal_F_000 1752.00 _reflns_d_resolution_high 0.8394 _cod_data_source_file hy2640Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' wq9b_MS in P2(1)/c (SIR2K4, colourless needle)' _shelx_refln_list_code 4 _shelx_f_calc_maximum 383.50 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries 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' 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 2029.73 1878.64 84.18 o 3 0 0 147072.48 150044.91 1911.89 o 4 0 0 1588.93 1639.44 103.31 o 5 0 0 22069.42 21865.82 517.38 o 6 0 0 1112.64 497.77 155.37 o 7 0 0 150.95 208.16 150.84 o 8 0 0 8869.32 8804.55 346.93 o 9 0 0 8099.66 7169.44 337.88 o 10 0 0 492.40 239.84 188.55 o 11 0 0 4424.48 4710.75 343.92 o 12 0 0 5327.05 4725.83 366.54 o 13 0 0 2.64 -209.67 209.67 o 14 0 0 2412.77 1873.44 309.22 o 1 1 0 59214.00 59823.27 771.85 o 2 1 0 2584.92 2862.10 78.03 o 3 1 0 13.67 170.17 56.67 o 4 1 0 33687.13 33080.08 398.25 o 5 1 0 49122.30 49768.95 712.49 o 6 1 0 464.66 381.28 107.66 o 7 1 0 5167.10 4521.03 196.77 o 8 1 0 15771.87 16117.77 347.69 o 9 1 0 831.66 790.23 132.87 o 10 1 0 5909.11 5774.30 244.74 o 11 1 0 5166.33 4952.38 248.49 o 12 1 0 388.99 681.09 177.24 o 13 1 0 2317.99 2476.82 212.25 o 14 1 0 1641.45 1621.62 207.99 o 0 2 0 74671.74 80414.52 1473.71 o 1 2 0 10507.68 10536.79 128.85 o 2 2 0 6366.83 5956.14 109.34 o 3 2 0 19624.69 18851.61 400.08 o 4 2 0 8977.70 9243.31 209.05 o 5 2 0 17264.42 17227.46 464.59 o 6 2 0 11318.11 10168.05 253.74 o 7 2 0 2058.76 1938.60 134.65 o 8 2 0 8663.00 8860.62 252.72 o 9 2 0 7275.41 6756.47 257.18 o 10 2 0 336.90 220.60 129.48 o 11 2 0 2370.68 2207.97 189.14 o 12 2 0 1502.37 1247.60 180.50 o 13 2 0 5.21 28.65 155.19 o 14 2 0 1057.63 1254.92 360.51 o 1 3 0 11746.17 12417.87 156.03 o 2 3 0 31647.91 30367.41 346.22 o 3 3 0 889.94 759.31 65.58 o 4 3 0 45986.75 43503.44 616.45 o 5 3 0 16286.67 14792.92 426.88 o 6 3 0 134.55 63.37 113.88 o 7 3 0 22312.38 21316.51 441.96 o 8 3 0 3421.97 3210.63 171.09 o 9 3 0 365.06 258.41 125.05 o 10 3 0 6466.05 6268.24 252.94 o 11 3 0 1331.19 1020.95 159.01 o 12 3 0 194.10 179.83 144.38 o 13 3 0 1068.44 1097.16 187.17 o 14 3 0 340.51 492.13 184.03 o 0 4 0 5182.21 5024.49 156.87 o 1 4 0 2307.30 2290.79 162.91 o 2 4 0 9695.89 9174.28 155.05 o 3 4 0 46954.46 44731.94 519.03 o 4 4 0 7172.25 6709.72 174.33 o 5 4 0 10340.59 9479.92 346.18 o 6 4 0 23719.74 23081.60 591.29 o 7 4 0 3333.93 3429.75 302.43 o 8 4 0 3612.72 3136.83 170.89 o 9 4 0 10194.98 9527.42 303.94 o 10 4 0 996.37 1065.17 148.25 o 11 4 0 1766.64 1773.77 180.60 o 12 4 0 3973.48 4190.74 242.09 o 13 4 0 379.19 538.04 164.16 o 14 4 0 971.48 1257.77 205.07 o 1 5 0 18762.91 17938.48 271.26 o 2 5 0 37892.48 36072.45 411.44 o 3 5 0 98.26 75.54 66.51 o 4 5 0 15598.03 14029.21 266.01 o 5 5 0 14712.27 12646.83 315.26 o 6 5 0 741.13 673.10 149.33 o 7 5 0 4012.16 3384.51 233.80 o 8 5 0 1329.14 1170.61 133.77 o 9 5 0 480.41 441.29 127.78 o 10 5 0 7736.96 7966.21 278.26 o 11 5 0 1822.65 1721.43 183.62 o 12 5 0 0.78 208.16 141.86 o 13 5 0 2715.78 2955.98 447.24 o 0 6 0 126484.41 129985.20 2335.01 o 1 6 0 3835.71 3520.80 95.27 o 2 6 0 10388.22 9829.83 135.73 o 3 6 0 15453.31 13169.86 240.93 o 4 6 0 781.30 745.01 98.14 o 5 6 0 5170.74 4893.99 180.17 o 6 6 0 2630.45 2046.31 136.59 o 7 6 0 454.08 274.53 156.87 o 8 6 0 436.67 312.13 109.23 o 9 6 0 3816.69 3710.98 201.36 o 10 6 0 1041.21 1057.90 311.49 o 11 6 0 2462.86 2202.90 185.05 o 12 6 0 3787.27 3782.55 383.89 o 13 6 0 74.11 268.88 288.11 o 1 7 0 27084.20 25181.57 300.96 o 2 7 0 23238.21 22335.23 243.02 o 3 7 0 5.92 -57.57 57.57 o 4 7 0 8642.32 7879.20 289.61 o 5 7 0 15820.11 13556.32 280.93 o 6 7 0 590.84 656.16 102.72 o 7 7 0 4607.49 3919.03 185.41 o 8 7 0 1828.80 1398.84 137.88 o 9 7 0 847.62 946.29 209.67 o 10 7 0 3986.04 3934.65 216.00 o 11 7 0 1449.51 1535.28 365.03 o 12 7 0 607.86 627.80 159.82 o 13 7 0 543.79 655.22 176.83 o 0 8 0 33760.49 32892.26 662.19 o 1 8 0 11316.21 10846.71 167.96 o 2 8 0 10777.22 10794.93 171.18 o 3 8 0 11935.51 10963.47 181.81 o 4 8 0 767.66 587.98 101.15 o 5 8 0 3455.84 3384.24 162.03 o 6 8 0 19820.38 17481.27 416.32 o 7 8 0 1154.07 830.22 191.57 o 8 8 0 1894.75 1627.57 226.26 o 9 8 0 10171.04 9489.67 283.90 o 10 8 0 302.81 452.22 142.16 o 11 8 0 1533.31 1461.46 193.83 o 12 8 0 2861.15 3105.71 223.53 o 13 8 0 2.59 -92.41 154.28 o 1 9 0 52517.45 54554.82 604.92 o 2 9 0 22369.48 21564.29 282.65 o 3 9 0 4.27 11.55 69.26 o 4 9 0 14741.59 14104.77 275.04 o 5 9 0 5155.17 4380.51 177.06 o 6 9 0 0.71 -85.08 90.15 o 7 9 0 9113.42 9097.10 274.53 o 8 9 0 4689.44 4336.66 298.66 o 9 9 0 253.42 204.30 124.31 o 10 9 0 3202.84 2778.32 193.36 o 11 9 0 3223.84 2852.22 243.61 o 12 9 0 256.13 223.15 156.04 o 13 9 0 1678.41 1700.71 210.61 o 0 10 0 52806.59 54497.13 1055.88 o 1 10 0 6175.27 5751.01 159.05 o 2 10 0 4150.27 4190.28 204.06 o 3 10 0 16315.23 15308.25 287.35 o 4 10 0 2909.52 2660.58 153.10 o 5 10 0 5012.53 4810.58 174.91 o 6 10 0 8118.06 6977.80 219.47 o 7 10 0 792.91 930.88 160.64 o 8 10 0 4202.58 4027.17 386.91 o 9 10 0 7446.47 8118.23 423.86 o 10 10 0 225.75 315.84 142.43 o 11 10 0 1042.74 1222.84 167.08 o 12 10 0 3090.15 2722.43 216.53 o 13 10 0 4.03 -35.05 150.92 o 1 11 0 6287.35 5261.12 174.13 o 2 11 0 7725.91 7112.04 190.65 o 3 11 0 267.74 335.10 110.87 o 4 11 0 11448.19 10924.52 534.73 o 5 11 0 7084.17 6206.20 199.83 o 6 11 0 867.14 1002.98 119.12 o 7 11 0 5994.49 5400.61 214.77 o 8 11 0 988.82 914.20 230.79 o 9 11 0 678.59 981.97 229.28 o 10 11 0 4936.47 5300.27 438.19 o 11 11 0 508.13 443.43 149.68 o 12 11 0 51.05 223.08 158.38 o 0 12 0 13.99 238.33 125.20 o 1 12 0 4849.89 4241.65 157.26 o 2 12 0 6638.49 6821.12 187.89 o 3 12 0 859.35 547.94 158.38 o 4 12 0 2346.45 2048.01 158.38 o 5 12 0 4838.94 4463.90 259.45 o 6 12 0 5829.89 5280.21 204.41 o 7 12 0 2128.02 1789.07 146.89 o 8 12 0 326.33 748.04 138.77 o 9 12 0 3155.14 2862.95 307.71 o 10 12 0 1561.65 1452.17 166.00 o 11 12 0 781.95 821.15 166.64 o 12 12 0 940.06 1020.45 318.27 o 1 13 0 9958.97 9598.95 221.73 o 2 13 0 15980.80 16193.88 394.45 o 3 13 0 0.14 37.33 84.44 o 4 13 0 9962.43 9806.19 501.54 o 5 13 0 14013.71 12730.74 606.38 o 6 13 0 623.74 790.79 116.18 o 7 13 0 5308.18 4790.15 214.47 o 8 13 0 4.67 -45.53 132.74 o 9 13 0 797.95 1150.30 160.15 o 10 13 0 6203.05 6142.68 261.31 o 11 13 0 250.09 271.69 147.87 o 12 13 0 50.13 254.28 163.09 o 0 14 0 9598.21 8356.56 297.16 o 1 14 0 3130.04 3366.88 151.97 o 2 14 0 2962.13 3053.83 151.92 o 3 14 0 2551.37 2276.67 133.13 o 4 14 0 87.64 -88.43 88.43 o 5 14 0 2073.60 2189.10 141.07 o 6 14 0 10590.69 9781.62 562.63 o 7 14 0 6.59 6.17 114.53 o 8 14 0 27.63 -115.54 115.54 o 9 14 0 7759.98 7915.26 278.50 o 10 14 0 563.11 494.76 248.89 o 11 14 0 876.50 1243.17 173.13 o 12 14 0 1619.54 1997.59 208.71 o 1 15 0 15342.99 15627.22 305.41 o 2 15 0 3534.40 3229.31 156.12 o 3 15 0 113.85 185.94 153.86 o 4 15 0 2669.01 2767.57 152.40 o 5 15 0 3489.48 3089.60 167.30 o 6 15 0 315.68 436.81 115.74 o 7 15 0 312.54 345.61 123.84 o 8 15 0 451.82 441.25 133.32 o 9 15 0 300.65 203.88 132.05 o 10 15 0 2025.41 2009.19 289.61 o 11 15 0 1197.15 1544.41 186.19 o 0 16 0 24171.51 25122.47 597.33 o 1 16 0 2139.28 2206.45 135.14 o 2 16 0 1821.46 1848.37 127.99 o 3 16 0 3802.78 3437.55 359.75 o 4 16 0 1070.35 955.54 120.30 o 5 16 0 2765.83 2688.81 251.15 o 6 16 0 899.57 931.35 131.20 o 7 16 0 132.38 206.73 129.04 o 8 16 0 2141.17 2313.76 354.47 o 9 16 0 3553.80 3461.49 213.02 o 10 16 0 403.40 603.36 256.43 o 11 16 0 1040.13 1214.27 274.53 o 1 17 0 5531.04 5503.78 193.83 o 2 17 0 5079.39 4921.87 309.98 o 3 17 0 64.16 207.10 102.00 o 4 17 0 6405.74 6542.88 245.87 o 5 17 0 6319.34 6297.48 222.42 o 6 17 0 118.85 223.81 115.94 o 7 17 0 5096.81 5235.46 234.09 o 8 17 0 5512.51 5048.69 451.01 o 9 17 0 113.39 -1.70 141.61 o 10 17 0 2395.25 2104.22 312.24 o 11 17 0 456.66 687.83 285.09 o 0 18 0 4082.84 4185.82 256.43 o 1 18 0 2123.02 1933.83 165.17 o 2 18 0 3813.00 4217.29 187.71 o 3 18 0 8373.56 8359.27 240.93 o 4 18 0 729.65 661.74 124.10 o 5 18 0 2017.72 1703.22 153.74 o 6 18 0 6024.89 6760.00 246.62 o 7 18 0 1638.12 1801.62 170.18 o 8 18 0 2083.29 1897.00 170.28 o 9 18 0 2082.50 2113.27 304.70 o 10 18 0 171.37 -165.92 214.19 o 1 19 0 5197.45 5360.37 201.00 o 2 19 0 7660.44 7604.08 235.04 o 3 19 0 322.43 140.44 111.00 o 4 19 0 5736.14 5711.79 223.33 o 5 19 0 2583.00 2786.12 242.85 o 6 19 0 23.73 -0.81 122.84 o 7 19 0 7718.77 7680.89 263.84 o 8 19 0 1254.74 1070.97 233.80 o 9 19 0 408.27 515.87 242.85 o 10 19 0 1117.87 1004.60 271.51 o 0 20 0 6855.21 6897.93 321.29 o 1 20 0 1521.65 1724.13 149.31 o 2 20 0 2261.33 2438.45 163.10 o 3 20 0 5080.60 5242.74 223.50 o 4 20 0 344.22 435.84 141.79 o 5 20 0 2213.78 2260.66 261.71 o 6 20 0 4298.39 4228.65 311.49 o 7 20 0 315.58 365.03 221.74 o 8 20 0 791.04 1028.73 236.82 o 9 20 0 759.09 529.45 247.38 o 1 21 0 4617.22 4876.58 205.27 o 2 21 0 1564.46 1512.18 150.58 o 3 21 0 24.71 111.01 120.87 o 4 21 0 3188.05 3375.01 199.86 o 5 21 0 2135.83 2066.65 170.95 o 6 21 0 71.77 366.54 215.70 o 7 21 0 640.20 494.76 229.28 o 8 21 0 628.16 835.66 248.89 o 9 21 0 11.95 336.37 221.74 o 0 22 0 8250.38 8186.11 366.54 o 1 22 0 1488.93 1374.32 149.79 o 2 22 0 1641.92 1828.92 162.93 o 3 22 0 3416.80 3693.95 200.77 o 4 22 0 874.41 864.19 143.86 o 5 22 0 1609.63 1920.20 271.51 o 6 22 0 1677.89 1617.01 270.00 o 7 22 0 145.45 181.01 223.24 o 8 22 0 696.95 1037.78 265.48 o 1 23 0 1502.48 1675.87 238.33 o 2 23 0 1593.05 1619.69 170.45 o 3 23 0 114.31 203.41 156.87 o 4 23 0 2907.66 3089.21 301.68 o 5 23 0 2679.96 2722.67 298.66 o 6 23 0 0.61 -188.55 197.60 o 7 23 0 2528.70 2576.35 318.27 o 0 24 0 3152.31 3356.20 288.11 o 1 24 0 980.70 1328.61 239.84 o 2 24 0 1160.32 1307.63 158.37 o 3 24 0 3602.71 4457.33 340.90 o 4 24 0 164.34 193.08 206.65 o 5 24 0 139.67 -85.98 220.23 o 6 24 0 1216.77 1108.68 260.95 o 1 25 0 1010.91 1371.03 166.23 o 2 25 0 712.38 1034.77 236.82 o 3 25 0 16.46 153.86 200.62 o 4 25 0 2241.84 2220.37 280.56 o 5 25 0 540.70 618.45 247.38 o 1 26 0 1529.87 1641.14 259.45 o 2 26 0 501.37 348.44 215.70 o 3 26 0 1477.10 1681.87 266.99 o 4 26 0 719.76 343.92 229.28 o 2 27 0 503.90 454.03 226.26 o -14 1 1 20.12 -160.52 160.52 o -13 1 1 1.19 -26.94 154.12 o -12 1 1 51.17 -12.80 141.08 o -11 1 1 50.70 20.99 242.10 o -10 1 1 26.48 136.54 159.89 o -9 1 1 241.90 259.90 116.50 o -8 1 1 23.81 -35.57 99.04 o -7 1 1 1339.56 1313.40 128.97 o -6 1 1 32.04 81.74 97.04 o -5 1 1 51.34 -37.32 137.26 o -4 1 1 2832.39 2833.73 98.66 o -3 1 1 2136.01 2262.78 185.06 o -2 1 1 677.69 652.32 38.49 o -1 1 1 2016.38 1932.27 34.95 o 0 1 1 590.40 567.34 29.72 o 1 1 1 4049.50 3657.57 67.00 o 2 1 1 2032.62 1970.92 101.84 o 3 1 1 2795.69 2531.14 85.08 o 4 1 1 0.45 -31.68 107.10 o 5 1 1 19.59 -43.74 144.81 o 6 1 1 1631.59 1763.81 137.97 o 7 1 1 799.01 979.58 123.16 o 8 1 1 0.73 79.17 108.07 o 9 1 1 162.20 159.73 128.94 o 10 1 1 445.82 286.90 142.36 o 11 1 1 2.04 -131.46 131.46 o 12 1 1 5.64 -197.60 197.60 o 13 1 1 517.89 387.91 171.19 o -14 2 1 101.13 -78.75 524.92 o -13 2 1 633.53 635.19 168.99 o -12 2 1 201.67 159.95 254.17 o -11 2 1 113.38 575.74 248.13 o -10 2 1 103.55 11.98 116.61 o -9 2 1 10.49 102.21 108.26 o -8 2 1 59.15 125.78 247.38 o -7 2 1 1813.93 1765.74 127.98 o -6 2 1 48.28 18.66 105.59 o -5 2 1 3436.91 3735.54 158.06 o -4 2 1 6.11 32.07 55.20 o -3 2 1 3833.23 3589.40 126.36 o -2 2 1 88.59 148.12 36.14 o -1 2 1 7419.69 7424.06 130.11 o 0 2 1 1861.92 1589.97 36.57 o 1 2 1 95.41 91.95 34.06 o 2 2 1 13.39 102.60 47.07 o 3 2 1 3153.28 3184.57 96.89 o 4 2 1 4020.80 4021.38 288.11 o 5 2 1 1039.15 1112.13 117.57 o 6 2 1 278.79 174.97 150.84 o 7 2 1 132.84 30.96 138.02 o 8 2 1 658.80 710.73 126.12 o 9 2 1 6.63 -81.17 115.73 o 10 2 1 156.37 204.92 140.26 o 11 2 1 6.01 288.40 142.24 o 12 2 1 17.74 -137.15 137.15 o 13 2 1 33.99 -119.97 150.21 o -14 3 1 66.03 289.19 278.30 o -13 3 1 34.60 112.12 155.89 o -12 3 1 45.67 22.72 134.38 o -11 3 1 0.77 -94.33 130.26 o -10 3 1 356.27 307.33 130.72 o -9 3 1 102.56 61.43 107.58 o -8 3 1 158.64 188.47 101.26 o -7 3 1 379.00 419.76 104.83 o -6 3 1 903.88 994.15 141.04 o -5 3 1 1279.00 1029.53 100.69 o -4 3 1 1282.78 1299.61 91.70 o -3 3 1 18.22 95.34 53.21 o -2 3 1 53.73 115.15 37.03 o -1 3 1 3183.21 3326.38 103.05 o 0 3 1 430.46 331.58 27.51 o 1 3 1 6192.69 5037.64 115.63 o 2 3 1 53.86 192.37 49.58 o 3 3 1 310.19 329.17 72.45 o 4 3 1 2140.99 2219.91 147.07 o 5 3 1 53.27 -72.61 98.80 o 6 3 1 142.78 177.46 104.96 o 7 3 1 425.78 524.12 111.93 o 8 3 1 162.58 -24.06 110.87 o 9 3 1 50.93 -64.64 121.70 o 10 3 1 90.86 192.88 203.63 o 11 3 1 0.02 33.18 197.60 o 12 3 1 162.06 105.73 147.70 o 13 3 1 84.16 -99.64 156.75 o -14 4 1 27.02 103.85 161.27 o -13 4 1 6.86 -10.20 156.55 o -12 4 1 0.43 -135.02 135.02 o -11 4 1 447.24 651.57 151.52 o -10 4 1 2.13 148.00 121.06 o -9 4 1 120.46 160.07 118.38 o -8 4 1 224.51 165.51 100.19 o -7 4 1 182.87 118.32 101.80 o -6 4 1 47.37 156.31 90.49 o -5 4 1 2035.70 1873.85 118.04 o -4 4 1 5300.06 4410.57 238.33 o -3 4 1 28.55 -36.28 43.85 o -2 4 1 458.35 426.45 41.29 o -1 4 1 57.84 115.36 28.96 o 0 4 1 570.55 374.19 35.16 o 1 4 1 14.40 77.15 54.86 o 2 4 1 508.46 294.54 56.55 o 3 4 1 198.42 291.85 53.25 o 4 4 1 145.82 177.24 91.73 o 5 4 1 263.60 463.55 105.53 o 6 4 1 408.89 248.80 108.78 o 7 4 1 1143.53 1529.52 197.60 o 8 4 1 21.94 -42.24 104.53 o 9 4 1 419.65 551.06 149.33 o 10 4 1 201.73 218.74 132.18 o 11 4 1 101.64 248.70 142.29 o 12 4 1 153.63 19.43 301.68 o 13 4 1 5.85 -133.14 280.56 o -14 5 1 16.99 277.17 173.02 o -13 5 1 164.46 171.58 152.88 o -12 5 1 69.57 217.52 149.84 o -11 5 1 75.41 90.46 132.21 o -10 5 1 0.42 32.30 127.07 o -9 5 1 33.29 8.05 113.29 o -8 5 1 37.63 178.25 108.07 o -7 5 1 990.84 885.73 110.08 o -6 5 1 120.55 63.46 184.78 o -5 5 1 419.20 328.83 135.76 o -4 5 1 180.63 125.37 80.75 o -3 5 1 14.27 60.15 44.84 o -2 5 1 2636.18 2377.81 64.72 o -1 5 1 1259.16 1252.98 46.71 o 0 5 1 57.61 101.56 41.71 o 1 5 1 94.08 -4.41 61.84 o 2 5 1 368.08 338.88 56.76 o 3 5 1 533.83 329.91 91.26 o 4 5 1 86.34 226.26 95.46 o 5 5 1 289.28 282.55 100.69 o 6 5 1 1151.89 1112.85 120.63 o 7 5 1 0.53 21.40 131.99 o 8 5 1 563.97 683.31 193.08 o 9 5 1 0.84 -118.64 118.64 o 10 5 1 27.55 86.47 242.10 o 11 5 1 14.06 -199.58 275.28 o 12 5 1 141.96 386.98 289.61 o 13 5 1 13.35 -68.79 157.47 o -14 6 1 1.41 240.77 171.43 o -13 6 1 37.34 -50.93 155.06 o -12 6 1 339.57 418.76 239.08 o -11 6 1 490.55 212.63 137.54 o -10 6 1 1675.91 1737.35 161.45 o -9 6 1 914.58 801.15 136.08 o -8 6 1 688.05 712.83 120.70 o -7 6 1 452.86 432.73 104.83 o -6 6 1 6.27 -86.22 86.22 o -5 6 1 4.83 60.88 89.00 o -4 6 1 106.38 -7.77 61.92 o -3 6 1 77.90 139.63 55.97 o -2 6 1 1699.73 1638.47 58.13 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