# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_I _shelx_title ' 1 in P2(1)/c' _shelx_refln_list_code 4 _shelx_F_calc_maximum 425.19 _exptl_crystal_F_000 1148.00 _reflns_d_resolution_high 0.8348 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 10.1123 _cell_length_b 18.8470 _cell_length_c 8.0359 _cell_angle_alpha 90.000 _cell_angle_beta 95.467 _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 0 632.97 949.90 96.23 o 3 0 0 8240.10 8489.13 287.23 o 4 0 0 55825.95 56311.11 1509.89 o 5 0 0 49.18 14.51 66.25 o 6 0 0 54073.84 59502.53 2274.02 o 7 0 0 3600.38 4593.81 472.32 o 8 0 0 1820.92 1541.35 358.48 o 9 0 0 85.56 117.03 267.69 o 10 0 0 15462.58 16434.30 482.31 o 11 0 0 3293.06 2774.73 1574.53 o 12 0 0 458.71 -553.95 663.18 o 2 1 0 21502.24 22458.43 509.11 o 3 1 0 944.00 899.21 81.01 o 4 1 0 23402.19 23626.22 502.71 o 5 1 0 8190.62 8258.43 290.12 o 6 1 0 10928.18 11834.65 346.62 o 7 1 0 10.02 22.29 94.26 o 8 1 0 7641.41 8292.86 239.04 o 9 1 0 2158.66 2134.79 121.86 o 10 1 0 17.76 10.36 63.05 o 11 1 0 4.97 -33.19 42.95 o 12 1 0 2457.12 262.29 404.93 o 2 2 0 154.54 240.62 32.23 o 3 2 0 6488.25 6639.27 188.02 o 4 2 0 19114.35 19331.44 406.84 o 5 2 0 2794.80 2859.78 102.68 o 6 2 0 5530.98 5889.29 174.15 o 7 2 0 1.21 -5.01 45.42 o 8 2 0 4.82 45.29 69.04 o 9 2 0 0.66 -40.97 52.23 o 10 2 0 1885.28 1730.94 121.74 o 11 2 0 337.47 154.54 252.78 o 12 2 0 183.23 92.83 325.23 o 1 3 0 3730.51 3650.45 144.29 o 2 3 0 67113.99 67003.65 1133.43 o 3 3 0 98.13 169.84 55.72 o 4 3 0 19351.79 18991.71 366.17 o 5 3 0 4644.77 4562.36 121.02 o 6 3 0 10910.20 11787.91 229.50 o 7 3 0 1372.54 1197.43 74.82 o 8 3 0 29419.76 31910.61 620.24 o 9 3 0 3704.85 4084.68 169.76 o 10 3 0 179.66 -34.54 60.65 o 11 3 0 6.18 51.30 238.16 o 0 4 0 39119.29 37172.88 1181.65 o 1 4 0 2666.70 2853.13 200.29 o 2 4 0 2285.73 1935.10 153.14 o 3 4 0 2270.87 2070.45 101.25 o 4 4 0 27887.27 27559.09 555.72 o 5 4 0 277.32 283.53 48.01 o 6 4 0 12835.64 12495.07 276.14 o 7 4 0 5713.68 6430.36 209.94 o 8 4 0 2379.59 2239.66 165.32 o 9 4 0 431.06 405.26 52.54 o 10 4 0 4348.17 4874.37 470.32 o 11 4 0 1474.18 268.13 321.12 o 1 5 0 7522.46 6780.58 330.11 o 2 5 0 890.52 822.05 103.72 o 3 5 0 1826.38 1957.40 111.46 o 4 5 0 8642.07 8043.71 158.24 o 5 5 0 5204.15 4997.63 172.05 o 6 5 0 59.08 -36.75 63.22 o 7 5 0 1228.93 1037.22 96.88 o 8 5 0 112.94 120.90 91.96 o 9 5 0 1345.67 1171.50 281.33 o 10 5 0 481.28 395.52 224.70 o 11 5 0 1831.16 835.92 796.71 o 0 6 0 180783.72 159889.84 5831.92 o 1 6 0 23407.30 22463.16 661.65 o 2 6 0 14.58 133.81 98.82 o 3 6 0 4979.09 5264.77 182.57 o 4 6 0 12672.27 12776.96 256.33 o 5 6 0 709.15 910.46 73.96 o 6 6 0 20730.28 21778.84 534.83 o 7 6 0 973.71 1236.85 120.12 o 8 6 0 2519.17 2488.87 320.67 o 9 6 0 569.57 610.76 210.85 o 10 6 0 5695.65 6461.90 533.41 o 11 6 0 820.26 573.12 303.52 o 1 7 0 30310.87 28503.37 802.56 o 2 7 0 43397.63 40325.47 1014.59 o 3 7 0 10982.64 10237.84 300.23 o 4 7 0 3349.56 3415.55 165.16 o 5 7 0 8398.53 7845.25 219.77 o 6 7 0 7363.92 7936.04 276.08 o 7 7 0 466.74 487.24 101.57 o 8 7 0 7256.80 7570.52 518.82 o 9 7 0 5163.43 5508.78 484.61 o 10 7 0 307.39 563.34 273.37 o 11 7 0 411.16 407.25 271.91 o 0 8 0 1120.75 1124.61 378.77 o 1 8 0 10286.19 9478.07 428.12 o 2 8 0 53.84 125.66 94.02 o 3 8 0 25245.96 23873.78 580.36 o 4 8 0 407.44 592.67 82.92 o 5 8 0 51.20 120.92 66.37 o 6 8 0 18.13 128.21 44.58 o 7 8 0 11618.48 11486.59 413.98 o 8 8 0 2928.31 3085.31 341.29 o 9 8 0 1560.29 1866.31 303.23 o 10 8 0 349.15 210.10 204.40 o 11 8 0 473.21 178.77 211.03 o 1 9 0 189.00 130.40 115.00 o 2 9 0 14817.08 13522.21 538.06 o 3 9 0 32.57 65.93 84.56 o 4 9 0 2485.20 2236.59 157.82 o 5 9 0 443.90 523.08 109.49 o 6 9 0 2175.10 2061.99 125.30 o 7 9 0 1524.51 1402.13 130.34 o 8 9 0 6284.38 7111.35 541.74 o 9 9 0 143.94 310.20 195.87 o 10 9 0 50.21 37.79 168.10 o 11 9 0 365.73 -47.53 226.46 o 0 10 0 60635.78 62839.97 2467.85 o 1 10 0 4321.74 4334.03 310.60 o 2 10 0 857.17 763.87 188.96 o 3 10 0 13546.95 13656.13 548.71 o 4 10 0 16674.11 15686.74 453.37 o 5 10 0 109.88 170.23 101.75 o 6 10 0 10552.88 10488.67 274.66 o 7 10 0 8003.58 8957.32 731.57 o 8 10 0 2114.87 2536.11 408.84 o 9 10 0 1381.48 1643.51 335.97 o 10 10 0 3961.00 4601.15 588.69 o 1 11 0 25571.77 25265.07 1033.30 o 2 11 0 1507.47 1757.93 260.61 o 3 11 0 498.60 451.96 127.44 o 4 11 0 250.75 419.98 164.79 o 5 11 0 20104.41 20607.06 700.34 o 6 11 0 1570.58 2076.73 172.68 o 7 11 0 1176.07 1385.15 186.87 o 8 11 0 69.35 124.29 63.63 o 9 11 0 3033.89 3649.44 606.65 o 10 11 0 411.20 939.76 438.08 o 0 12 0 23011.91 22915.15 1405.59 o 1 12 0 8289.42 8821.18 551.17 o 2 12 0 49.45 234.24 161.95 o 3 12 0 3423.32 3539.16 256.78 o 4 12 0 1228.65 1033.82 156.81 o 5 12 0 313.42 322.78 104.84 o 6 12 0 2099.81 2166.61 134.85 o 7 12 0 892.70 760.36 103.74 o 8 12 0 37.49 224.08 226.14 o 9 12 0 939.11 697.31 384.47 o 10 12 0 113.16 104.27 260.01 o 1 13 0 7006.01 7274.59 484.24 o 2 13 0 5973.92 5898.96 417.19 o 3 13 0 1681.58 2372.72 251.51 o 4 13 0 1304.78 1586.74 203.74 o 5 13 0 7893.83 7739.68 316.15 o 6 13 0 3190.36 3501.81 232.77 o 7 13 0 1934.09 2027.14 155.81 o 8 13 0 4697.97 4182.50 664.89 o 9 13 0 2301.78 2501.66 532.37 o 0 14 0 3758.54 4749.23 603.47 o 1 14 0 10779.03 10417.33 641.95 o 2 14 0 77.39 207.05 169.06 o 3 14 0 22262.49 23865.54 802.80 o 4 14 0 3566.44 4058.09 310.95 o 5 14 0 23.24 63.04 193.52 o 6 14 0 775.09 890.18 121.16 o 7 14 0 10982.61 11690.54 465.36 o 8 14 0 2150.02 2131.54 255.02 o 9 14 0 2497.44 1980.90 985.36 o 1 15 0 2640.28 3204.94 431.99 o 2 15 0 79.74 -127.16 180.94 o 3 15 0 1871.13 2069.96 254.59 o 4 15 0 44.15 -9.61 169.19 o 5 15 0 5947.92 6791.22 458.42 o 6 15 0 578.32 793.10 168.09 o 7 15 0 445.58 540.40 88.96 o 8 15 0 116.11 -84.93 240.87 o 9 15 0 2292.73 1804.12 833.41 o 0 16 0 6003.96 4929.06 1042.51 o 1 16 0 259.65 264.75 211.90 o 2 16 0 24.35 151.55 188.79 o 3 16 0 1467.17 1660.79 249.99 o 4 16 0 568.27 786.48 227.79 o 5 16 0 233.95 221.20 130.70 o 6 16 0 1155.09 905.16 184.87 o 7 16 0 1324.56 1396.97 204.89 o 8 16 0 618.08 540.90 371.92 o 1 17 0 14630.46 15989.10 924.14 o 2 17 0 3517.12 4129.97 430.69 o 3 17 0 1465.58 1609.01 281.84 o 4 17 0 257.45 165.30 143.22 o 5 17 0 10959.71 13152.58 872.56 o 6 17 0 1824.19 2176.02 700.29 o 7 17 0 636.71 297.34 282.08 o 0 18 0 404.28 957.89 394.74 o 1 18 0 6277.37 7367.59 680.07 o 2 18 0 450.44 314.21 251.46 o 3 18 0 7295.42 8622.71 620.48 o 4 18 0 1585.95 2316.46 312.11 o 5 18 0 5.64 40.00 134.65 o 6 18 0 64.83 99.99 100.12 o 7 18 0 2415.46 1204.23 850.45 o 1 19 0 95.36 150.42 206.93 o 2 19 0 136.43 373.94 281.18 o 3 19 0 142.78 249.74 198.79 o 4 19 0 582.26 435.81 193.68 o 5 19 0 1.17 -4.34 137.07 o 6 19 0 103.39 236.28 128.96 o 0 20 0 369.51 326.41 477.07 o 1 20 0 1872.25 824.03 478.12 o 2 20 0 5.34 -63.42 174.09 o 3 20 0 4146.89 5181.73 702.48 o 4 20 0 744.82 693.94 232.92 o 5 20 0 0.25 59.22 156.56 o 1 21 0 2499.89 1179.95 857.03 o 2 21 0 1420.84 701.95 565.14 o 3 21 0 470.59 244.31 197.84 o 4 21 0 552.86 519.54 268.73 o 0 22 0 111.79 -254.94 378.06 o 1 22 0 332.22 189.82 319.31 o 2 22 0 220.53 -26.82 199.39 o -12 1 1 5024.50 5168.73 971.32 o -11 1 1 2578.34 942.20 693.29 o -10 1 1 4216.98 4677.28 220.46 o -9 1 1 10365.11 10798.68 391.58 o -8 1 1 751.25 936.56 146.49 o -7 1 1 14677.86 15477.05 415.70 o -6 1 1 19872.01 19436.20 518.63 o -5 1 1 37179.47 38077.36 859.16 o -4 1 1 6361.49 6141.00 190.51 o -3 1 1 82.75 100.48 62.44 o -2 1 1 32306.02 32138.57 727.61 o -1 1 1 58943.62 61692.88 1186.08 o 1 1 1 37759.18 38956.28 529.08 o 2 1 1 171.94 217.59 79.97 o 3 1 1 12439.11 12122.97 270.46 o 4 1 1 28240.45 29821.82 549.43 o 5 1 1 37453.84 35918.75 684.10 o 6 1 1 1370.40 1779.24 156.59 o 7 1 1 80.04 -62.15 44.00 o 8 1 1 67.00 28.48 63.28 o 9 1 1 9992.81 10162.51 390.31 o 10 1 1 6.71 10.88 26.61 o 11 1 1 2126.81 -82.25 324.05 o -12 2 1 800.05 328.77 153.74 o -11 2 1 1177.12 1242.41 251.60 o -10 2 1 8153.90 9129.66 401.94 o -9 2 1 4667.87 4766.32 203.10 o -8 2 1 12179.64 12008.84 432.70 o -7 2 1 14111.06 14819.83 381.44 o -6 2 1 224.07 195.78 63.23 o -5 2 1 3559.87 3416.61 146.79 o -4 2 1 55025.50 54710.87 1157.48 o -3 2 1 52884.86 51516.52 1011.14 o -2 2 1 18226.27 18424.06 308.85 o -1 2 1 3538.64 3408.72 81.01 o 0 2 1 20023.02 20534.88 495.77 o 1 2 1 63837.34 64241.64 1127.96 o 2 2 1 12483.00 12842.26 285.60 o 3 2 1 54830.21 52993.62 1197.09 o 4 2 1 339.34 391.61 115.14 o 5 2 1 170.72 108.70 40.98 o 6 2 1 5059.32 5198.69 164.03 o 7 2 1 29856.18 32401.64 623.86 o 8 2 1 75.13 36.63 147.29 o 9 2 1 7464.14 7500.57 395.53 o 10 2 1 1436.41 -17.48 242.00 o 11 2 1 6098.85 7025.48 549.30 o -12 3 1 307.03 95.42 89.85 o -11 3 1 85.69 143.08 85.63 o -10 3 1 9.86 160.85 87.40 o -9 3 1 404.45 543.15 91.19 o -8 3 1 13.01 -3.13 61.10 o -7 3 1 835.38 896.10 142.48 o -6 3 1 245.78 304.41 69.89 o -5 3 1 780.25 830.45 89.85 o -4 3 1 721.22 569.22 79.71 o -3 3 1 1797.40 1841.24 95.82 o -2 3 1 4080.96 3880.90 170.62 o -1 3 1 1894.94 2360.03 149.23 o 0 3 1 194.35 416.64 95.20 o 1 3 1 7193.44 6796.59 233.40 o 2 3 1 7020.79 6902.43 251.66 o 3 3 1 539.16 779.38 166.96 o 4 3 1 2614.82 2721.78 208.95 o 5 3 1 571.19 554.99 149.76 o 6 3 1 336.57 421.26 121.12 o 7 3 1 184.05 251.88 139.71 o 8 3 1 1262.77 1546.44 269.56 o 9 3 1 162.47 249.64 157.95 o 10 3 1 14.49 15.62 100.39 o 11 3 1 370.46 180.15 234.67 o -11 4 1 321.52 28.78 175.93 o -10 4 1 961.51 1290.08 139.94 o -9 4 1 2638.04 2999.17 213.52 o -8 4 1 4773.10 4856.81 197.32 o -7 4 1 1207.57 1370.60 133.86 o -6 4 1 1385.85 1381.03 105.18 o -5 4 1 8185.82 7771.90 321.18 o -4 4 1 17992.52 17542.90 315.44 o -3 4 1 28243.35 27601.31 502.38 o -2 4 1 19446.44 18730.59 469.39 o -1 4 1 6.11 58.18 80.93 o 0 4 1 731.98 883.70 143.33 o 1 4 1 43114.08 42619.55 1074.84 o 2 4 1 5896.59 5705.50 190.17 o 3 4 1 16009.87 14960.71 279.34 o 4 4 1 2512.85 2716.59 243.48 o 5 4 1 3459.71 3487.30 378.23 o 6 4 1 621.35 804.53 197.49 o 7 4 1 14196.89 14192.43 568.76 o 8 4 1 74.37 160.59 125.26 o 9 4 1 1411.99 1432.50 221.80 o 10 4 1 65.29 84.23 149.44 o 11 4 1 2784.75 -47.04 376.36 o -11 5 1 2279.00 -108.96 342.89 o -10 5 1 1431.92 1376.22 204.01 o -9 5 1 10013.48 10013.89 335.78 o -8 5 1 1807.58 2118.43 184.57 o -7 5 1 15437.12 15747.44 417.46 o -6 5 1 11820.11 11903.27 355.02 o -5 5 1 34948.00 35661.45 852.39 o -4 5 1 1637.29 1835.29 99.70 o -3 5 1 408.15 315.79 60.70 o -2 5 1 29112.01 28823.86 600.81 o -1 5 1 52889.48 52253.68 1322.33 o 0 5 1 52.38 253.57 129.73 o 1 5 1 13488.74 12373.98 434.96 o 2 5 1 3812.44 3596.70 191.38 o 3 5 1 31578.56 31182.40 565.93 o 4 5 1 14162.40 13037.62 732.96 o 5 5 1 33170.21 32224.61 1211.24 o 6 5 1 4450.76 5115.36 352.77 o 7 5 1 579.35 678.72 188.04 o 8 5 1 6408.07 6164.76 378.77 o 9 5 1 15256.09 16535.50 754.54 o 10 5 1 68.91 287.68 184.06 o 11 5 1 5996.19 7664.71 592.86 o -11 6 1 2222.47 840.94 672.23 o -10 6 1 2623.90 2714.26 301.97 o -9 6 1 301.12 287.46 105.98 o -8 6 1 991.13 785.24 106.62 o -7 6 1 8019.29 8836.91 271.05 o -6 6 1 9507.10 9726.71 330.65 o -5 6 1 1048.98 1030.30 85.48 o -4 6 1 9171.61 8972.08 223.63 o -3 6 1 12006.37 11795.26 349.96 o -2 6 1 4948.36 4334.97 191.74 o -1 6 1 2428.39 2510.35 243.79 o 0 6 1 24862.87 24533.29 782.52 o 1 6 1 465.03 233.10 117.28 o 2 6 1 235.85 252.67 87.30 o 3 6 1 7734.81 7254.84 192.91 o 4 6 1 19176.01 18490.12 446.43 o 5 6 1 271.79 344.62 166.35 o 6 6 1 4634.86 4730.16 350.45 o 7 6 1 8457.37 8236.49 473.97 o 8 6 1 5925.70 6055.50 402.00 o 9 6 1 6.24 -34.51 132.85 o 10 6 1 2619.35 -17.30 255.02 o 11 6 1 898.74 486.21 289.15 o -11 7 1 217.86 195.55 235.89 o -10 7 1 1448.03 1341.30 239.54 o -9 7 1 30.07 141.40 107.98 o -8 7 1 4761.32 4753.02 209.50 o -7 7 1 5598.10 5038.41 297.46 o -6 7 1 2226.77 2231.88 172.59 o -5 7 1 897.50 912.15 84.89 o -4 7 1 9009.53 8747.80 346.77 o -3 7 1 13715.70 13555.64 446.91 o -2 7 1 2320.85 2344.21 186.63 o -1 7 1 11861.26 10978.82 451.58 o 0 7 1 2507.50 2254.73 244.02 o 1 7 1 47.72 212.63 111.84 o 2 7 1 11126.11 10557.41 329.30 o 3 7 1 3566.86 3018.79 209.22 o 4 7 1 4053.85 3986.17 137.53 o 5 7 1 5909.89 5598.08 159.05 o 6 7 1 1691.43 1636.82 293.51 o 7 7 1 6.11 -1.52 105.45 o 8 7 1 1361.53 1585.63 267.49 o 9 7 1 2194.08 2158.56 314.54 o 10 7 1 174.41 129.86 181.06 o 11 7 1 834.04 544.32 307.33 o -11 8 1 1301.01 556.87 284.00 o -10 8 1 4586.47 4190.88 552.87 o -9 8 1 3021.65 2763.28 211.26 o -8 8 1 2217.92 2256.46 201.50 o -7 8 1 4374.95 4442.90 247.58 o -6 8 1 489.56 618.06 99.62 o -5 8 1 5112.40 4881.87 256.71 o -4 8 1 17483.46 17421.10 429.50 o -3 8 1 28504.04 27814.82 743.64 o -2 8 1 880.69 749.23 141.84 o -1 8 1 1216.81 844.62 165.95 o 0 8 1 21780.13 20904.23 665.50 o 1 8 1 39561.46 35416.12 1365.79 o 2 8 1 4474.24 4306.69 241.83 o 3 8 1 36770.11 36069.82 1058.82 o 4 8 1 4267.95 4095.37 162.55 o 5 8 1 919.07 883.69 73.21 o 6 8 1 3692.66 3564.94 359.58 o 7 8 1 17463.90 17903.76 906.71 o 8 8 1 310.03 410.04 218.44 o 9 8 1 1889.15 1949.76 348.20 o 10 8 1 615.57 361.94 214.65 o 11 8 1 4245.49 4223.66 962.25 o -11 9 1 1077.16 577.68 367.55 o -10 9 1 8.74 104.77 217.13 o -9 9 1 9290.16 9434.54 338.42 o -8 9 1 4743.94 4686.59 261.67 o -7 9 1 530.05 361.01 176.64 o -6 9 1 3310.86 3301.57 168.43 o -5 9 1 11898.63 11959.56 551.80 o -4 9 1 7813.94 7574.54 298.83 o -3 9 1 6097.78 5859.62 262.54 o -2 9 1 17866.61 16981.99 597.53 o -1 9 1 11836.01 10566.45 448.46 o 0 9 1 1839.68 1740.58 242.49 o 1 9 1 12210.52 10198.55 626.56 o 2 9 1 32529.28 28160.53 2096.58 o 3 9 1 190.56 231.97 125.23 o 4 9 1 7312.40 6961.25 280.48 o 5 9 1 8061.66 7867.84 205.86 o 6 9 1 7853.90 7379.59 654.18 o 7 9 1 329.30 485.87 242.28 o 8 9 1 9163.96 9884.76 727.43 o 9 9 1 2351.72 2303.51 416.66 o 10 9 1 41.31 51.61 190.42 o -10 10 1 38.96 274.63 264.96 o -9 10 1 749.20 687.13 136.82 o -8 10 1 1047.52 1418.49 204.85 o -7 10 1 159.82 246.91 142.69 o -6 10 1 4026.20 3977.57 195.41 o -5 10 1 5177.98 5177.21 246.23 o -4 10 1 48.05 -34.77 89.58 o -3 10 1 710.04 712.94 144.79 o -2 10 1 11726.43 11430.83 500.43 o -1 10 1 5573.28 5072.17 325.92 o 0 10 1 12254.90 11164.54 643.89 o 1 10 1 8461.67 7428.04 515.34 o 2 10 1 0.72 93.17 102.31 o 3 10 1 455.51 452.75 145.93 o 4 10 1 11685.25 11879.91 377.31 o 5 10 1 1871.27 1727.05 104.64 o 6 10 1 2937.24 2905.54 99.31 o 7 10 1 2423.98 2493.69 877.45 o 8 10 1 379.43 444.24 297.21 o 9 10 1 13.27 11.82 158.62 o 10 10 1 2324.07 2627.43 916.45 o -10 11 1 334.98 644.66 326.66 o -9 11 1 3930.22 3852.48 292.26 o -8 11 1 152.77 248.90 126.01 o -7 11 1 4671.20 4907.98 198.22 o -6 11 1 3384.43 3772.61 272.74 o -5 11 1 9949.38 9815.83 364.93 o -4 11 1 1093.75 1216.95 157.05 o -3 11 1 2430.31 2629.82 208.48 o -2 11 1 12113.39 11741.17 552.12 o -1 11 1 8745.49 8451.38 494.20 o 0 11 1 796.94 721.23 253.24 o 1 11 1 6457.86 6226.22 488.11 o 2 11 1 331.92 285.49 146.19 o 3 11 1 4526.18 4175.44 274.99 o 4 11 1 4555.83 4505.72 249.98 o 5 11 1 4310.94 4158.46 297.38 o 6 11 1 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