#------------------------------------------------------------------------------ #$Date: 2016-04-06 17:07:28 +0300 (Wed, 06 Apr 2016) $ #$Revision: 181906 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/24/06/2240608.hkl $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/ # # All data on this site have been placed in the public domain by the # contributors. # data_2240608 _cell_angle_alpha 90.000 _cell_angle_beta 102.415 _cell_angle_gamma 90.000 _cell_length_a 38.6540 _cell_length_b 11.7871 _cell_length_c 8.7739 _exptl_crystal_F_000 1728.00 _reflns_d_resolution_high 0.8568 _cod_data_source_file su5114Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' dicl99_a.res in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 468.69 _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, -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' 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 6 0 0 559.84 658.99 61.18 o 8 0 0 25246.73 25513.06 1563.14 o 10 0 0 32120.23 33477.82 999.97 o 12 0 0 2042.08 1808.00 63.90 o 14 0 0 5426.88 5408.72 224.01 o 16 0 0 418.71 541.39 30.59 o 18 0 0 195.67 192.36 16.99 o 20 0 0 1042.67 1066.09 42.00 o 22 0 0 1897.46 1776.74 72.45 o 24 0 0 178.80 127.06 15.45 o 26 0 0 493.82 493.93 31.64 o 28 0 0 9528.98 9921.01 410.17 o 30 0 0 5191.41 5476.90 233.28 o 32 0 0 7220.49 4694.77 286.21 o 34 0 0 1606.84 1531.21 86.30 o 36 0 0 42.37 22.36 13.06 o 38 0 0 1337.56 1537.09 77.25 o 40 0 0 1267.43 1417.35 71.07 o 42 0 0 1416.44 1643.15 83.02 o 3 1 0 844.66 566.67 19.73 o 5 1 0 21447.38 20277.34 990.21 o 7 1 0 21568.04 23204.33 590.26 o 9 1 0 1580.15 1379.43 32.21 o 11 1 0 6843.90 7265.11 148.41 o 13 1 0 41203.89 46975.08 1337.83 o 15 1 0 17357.99 19207.02 550.19 o 17 1 0 6.70 4.37 4.37 o 19 1 0 382.19 364.19 16.91 o 21 1 0 105.38 242.67 12.75 o 23 1 0 530.29 532.60 19.92 o 25 1 0 92.55 94.75 10.27 o 27 1 0 531.77 518.56 21.06 o 29 1 0 1973.22 1953.78 64.17 o 31 1 0 2293.87 2223.62 101.01 o 33 1 0 17.26 16.39 8.14 o 35 1 0 695.32 783.98 33.04 o 37 1 0 168.07 179.15 15.48 o 39 1 0 0.02 -6.90 9.16 o 41 1 0 734.10 883.77 39.73 o 43 1 0 9.16 1.66 10.88 o 0 2 0 3498.37 4322.58 125.63 o 2 2 0 3360.02 4121.10 96.92 o 4 2 0 339.87 470.20 11.07 o 6 2 0 198.79 227.21 7.04 o 8 2 0 5013.20 4858.31 99.65 o 10 2 0 2571.40 2584.74 54.55 o 12 2 0 200.26 206.17 9.12 o 14 2 0 532.63 536.33 20.47 o 16 2 0 71.89 101.31 8.64 o 18 2 0 2845.09 2977.53 90.66 o 20 2 0 1782.44 2067.29 49.96 o 22 2 0 5623.70 5579.62 147.14 o 24 2 0 1621.67 1596.20 47.08 o 26 2 0 1267.76 1199.04 37.68 o 28 2 0 0.42 4.42 6.63 o 30 2 0 89.59 91.93 11.17 o 32 2 0 2845.57 2895.76 105.94 o 34 2 0 522.21 592.67 64.65 o 36 2 0 11.25 11.82 9.24 o 38 2 0 426.33 476.33 25.35 o 40 2 0 121.71 137.11 15.94 o 42 2 0 83.22 70.84 12.61 o 1 3 0 65387.01 69205.00 1486.61 o 3 3 0 1813.86 1856.38 41.76 o 5 3 0 9179.47 9246.01 186.93 o 7 3 0 987.56 960.55 22.52 o 9 3 0 1428.77 1370.11 38.61 o 11 3 0 283.89 235.49 9.19 o 13 3 0 3396.96 3180.98 95.30 o 15 3 0 4.50 11.05 5.11 o 17 3 0 9481.71 9776.06 284.02 o 19 3 0 13646.32 13589.08 324.29 o 21 3 0 6215.55 5597.76 149.09 o 23 3 0 31.58 37.87 6.77 o 25 3 0 178.38 194.09 12.08 o 27 3 0 2455.50 2533.86 71.89 o 29 3 0 3285.58 3393.61 106.23 o 31 3 0 378.81 346.01 34.31 o 33 3 0 2116.00 2176.69 91.99 o 35 3 0 1681.80 1832.90 88.06 o 37 3 0 700.79 710.96 35.73 o 39 3 0 9.70 4.02 10.88 o 41 3 0 35.73 55.17 13.00 o 43 3 0 141.21 152.94 30.59 o 0 4 0 48328.95 51995.00 1574.40 o 2 4 0 1259.01 1177.29 29.27 o 4 4 0 16429.55 17144.34 399.45 o 6 4 0 8711.92 9184.20 186.06 o 8 4 0 276.26 436.05 12.88 o 10 4 0 34.17 91.13 5.20 o 12 4 0 17725.56 16352.23 622.13 o 14 4 0 512.99 669.63 37.22 o 16 4 0 1463.96 1437.14 44.07 o 18 4 0 1327.80 1242.59 34.24 o 20 4 0 3659.82 3343.05 92.55 o 22 4 0 5426.56 5359.58 144.36 o 24 4 0 560.90 573.74 27.88 o 26 4 0 65.36 54.27 8.60 o 28 4 0 4372.21 4483.53 122.71 o 30 4 0 120.44 131.43 14.03 o 32 4 0 1102.32 1204.90 52.10 o 34 4 0 220.60 239.86 23.06 o 36 4 0 33.20 53.18 12.15 o 38 4 0 90.46 87.62 14.26 o 40 4 0 195.57 195.84 23.17 o 42 4 0 102.02 78.65 21.85 o 1 5 0 906.58 1310.32 39.86 o 3 5 0 2224.23 2534.34 66.81 o 5 5 0 3322.06 3559.06 143.77 o 7 5 0 6861.01 6868.92 197.99 o 9 5 0 3018.43 3140.06 108.47 o 11 5 0 212.35 296.40 19.74 o 13 5 0 5126.63 5044.29 150.72 o 15 5 0 1032.91 899.01 31.75 o 17 5 0 900.62 794.47 32.87 o 19 5 0 2175.18 2011.21 79.00 o 21 5 0 163.81 149.86 14.40 o 23 5 0 1581.65 1574.54 56.21 o 25 5 0 183.51 221.50 18.28 o 27 5 0 370.65 332.05 19.09 o 29 5 0 208.86 227.18 18.81 o 31 5 0 517.29 401.49 32.33 o 33 5 0 1.78 17.48 15.29 o 35 5 0 153.20 181.00 46.97 o 37 5 0 124.98 68.81 16.99 o 39 5 0 39.06 69.91 19.66 o 0 6 0 9743.36 10573.50 611.75 o 2 6 0 3226.93 3542.06 149.86 o 4 6 0 6734.47 6032.48 250.28 o 6 6 0 12474.97 12152.50 497.46 o 8 6 0 798.47 620.41 30.21 o 10 6 0 56.36 80.42 12.28 o 12 6 0 1052.26 1083.77 47.02 o 14 6 0 473.69 493.17 37.83 o 16 6 0 803.22 790.75 69.04 o 18 6 0 3959.01 3932.99 194.49 o 20 6 0 279.63 308.33 26.83 o 22 6 0 1026.68 1040.56 50.36 o 24 6 0 1234.41 1263.16 58.32 o 26 6 0 275.12 295.44 26.05 o 28 6 0 932.10 994.99 49.09 o 30 6 0 861.68 939.08 46.64 o 32 6 0 674.27 734.10 67.73 o 34 6 0 5.29 4.37 19.66 o 36 6 0 724.12 775.62 63.36 o 38 6 0 0.41 -19.66 19.66 o 1 7 0 148.16 171.45 11.59 o 3 7 0 4236.71 4243.64 149.09 o 5 7 0 6429.45 6257.42 266.33 o 7 7 0 269.34 299.73 30.29 o 9 7 0 41.25 91.02 16.17 o 11 7 0 1734.51 1378.94 71.53 o 13 7 0 2855.09 2741.93 135.46 o 15 7 0 2178.00 2167.71 105.02 o 17 7 0 5710.07 5816.35 253.35 o 19 7 0 1948.72 2168.73 110.45 o 21 7 0 898.60 832.52 126.72 o 23 7 0 105.42 115.29 19.97 o 25 7 0 537.50 613.50 38.99 o 27 7 0 1803.11 1953.70 70.68 o 29 7 0 3.55 8.15 14.45 o 31 7 0 50.29 37.14 24.03 o 33 7 0 534.73 513.44 54.62 o 35 7 0 19.80 -2.18 21.85 o 37 7 0 190.61 205.37 30.59 o 0 8 0 2382.33 2350.15 191.17 o 2 8 0 743.25 746.24 56.93 o 4 8 0 138.24 134.29 15.16 o 6 8 0 2212.62 2178.73 84.50 o 8 8 0 1073.04 1175.20 51.18 o 10 8 0 120.58 114.58 19.80 o 12 8 0 30.68 47.47 16.78 o 14 8 0 168.27 155.91 25.46 o 16 8 0 249.68 297.73 33.88 o 18 8 0 79.21 77.30 22.36 o 20 8 0 169.70 105.57 30.59 o 22 8 0 5.99 -12.15 18.90 o 24 8 0 53.67 61.02 22.04 o 26 8 0 555.27 599.05 46.35 o 28 8 0 418.58 494.54 42.93 o 30 8 0 372.48 399.82 52.44 o 34 8 0 114.27 150.75 26.22 o 1 9 0 2.69 -26.22 41.51 o 3 9 0 20.34 17.91 11.95 o 5 9 0 1938.79 1893.41 77.03 o 7 9 0 797.50 836.58 42.23 o 9 9 0 1314.45 1297.43 58.12 o 11 9 0 1274.41 1324.49 59.77 o 13 9 0 572.37 618.01 37.46 o 15 9 0 20.47 18.44 13.76 o 17 9 0 2944.01 1771.68 135.46 o 19 9 0 2175.13 1954.47 205.37 o 21 9 0 224.95 156.94 27.68 o 23 9 0 121.89 110.99 24.57 o 25 9 0 626.93 682.05 50.19 o 27 9 0 0.19 -0.78 13.76 o 29 9 0 106.89 81.41 19.95 o 31 9 0 107.41 126.72 26.22 o 33 9 0 66.35 0.00 19.66 o 2 10 0 711.69 417.30 72.10 o 4 10 0 564.74 639.45 49.69 o 6 10 0 325.30 407.67 38.36 o 8 10 0 31.86 29.64 14.64 o 10 10 0 261.47 228.92 28.21 o 12 10 0 614.67 661.84 40.40 o 14 10 0 441.38 511.43 35.67 o 16 10 0 80.48 76.11 17.30 o 18 10 0 1267.48 1175.22 57.43 o 20 10 0 1.34 -7.91 14.29 o 22 10 0 45.29 76.65 17.67 o 24 10 0 398.99 375.03 29.42 o 26 10 0 102.27 100.66 19.02 o 28 10 0 284.93 310.25 39.33 o 30 10 0 265.13 257.81 37.14 o 5 11 0 567.88 419.49 76.47 o 7 11 0 3.06 12.84 31.68 o 9 11 0 6.72 20.23 18.83 o 11 11 0 657.72 650.43 50.25 o 13 11 0 470.96 476.18 41.95 o 15 11 0 220.20 214.05 28.30 o 17 11 0 548.85 561.50 43.52 o 19 11 0 421.33 470.48 39.19 o 21 11 0 182.05 174.30 26.22 o 23 11 0 148.25 208.65 24.14 o 25 11 0 29.10 26.22 15.45 o 8 12 0 205.43 157.31 52.44 o 10 12 0 874.27 806.20 91.76 o 12 12 0 21.83 45.88 34.96 o 14 12 0 92.11 85.66 21.42 o 16 12 0 19.53 24.94 27.31 o 18 12 0 227.51 153.71 23.61 o 20 12 0 0.65 8.74 21.85 o -43 1 1 17.27 22.58 11.35 o -41 1 1 360.09 381.87 22.06 o -39 1 1 2686.77 3066.62 113.10 o -37 1 1 624.23 739.42 32.75 o -35 1 1 4117.50 4044.04 124.78 o -33 1 1 590.88 583.79 39.47 o -31 1 1 2816.44 2893.52 74.76 o -29 1 1 331.01 369.08 20.05 o -27 1 1 90.49 79.59 7.65 o -25 1 1 298.52 325.54 14.67 o -23 1 1 2632.63 2397.56 56.74 o -21 1 1 522.90 531.23 14.96 o -19 1 1 7796.32 7849.75 229.41 o -17 1 1 955.91 933.05 32.49 o -15 1 1 2977.65 3015.82 90.67 o -13 1 1 1667.57 1712.95 52.70 o -11 1 1 22297.76 21900.89 509.96 o -9 1 1 2711.70 2405.28 71.49 o -7 1 1 35551.48 34315.74 1797.12 o -5 1 1 7214.59 7141.29 227.05 o -3 1 1 2202.02 2480.15 266.55 o -1 1 1 69071.04 68640.44 3268.64 o 1 1 1 7218.47 8458.51 279.19 o 3 1 1 15136.98 16890.05 481.48 o 5 1 1 13478.10 14379.29 366.80 o 7 1 1 590.97 614.69 17.75 o 9 1 1 17708.55 18778.80 379.37 o 11 1 1 1622.61 1451.57 40.81 o 13 1 1 439.89 433.14 17.68 o 15 1 1 60.16 44.62 6.63 o 17 1 1 14861.22 15658.70 451.71 o 19 1 1 5471.90 5828.49 140.61 o 21 1 1 7568.82 6711.11 188.99 o 23 1 1 54.29 59.35 10.92 o 25 1 1 2533.70 2652.27 116.63 o 27 1 1 199.28 191.27 19.27 o 29 1 1 32.64 43.70 12.36 o 31 1 1 7.41 8.01 8.83 o 33 1 1 1158.93 1126.95 41.88 o 35 1 1 16.63 32.09 8.98 o 37 1 1 34.45 64.72 10.07 o 39 1 1 454.13 478.37 24.29 o 41 1 1 1193.88 1287.16 55.50 o -44 2 1 1.35 -15.29 15.29 o -42 2 1 49.77 43.01 16.13 o -40 2 1 170.03 196.27 18.92 o -38 2 1 995.14 1087.24 48.76 o -36 2 1 592.69 490.85 27.89 o -34 2 1 1231.38 1245.73 41.21 o -32 2 1 7191.53 7394.32 178.83 o -30 2 1 112.59 110.72 10.04 o -28 2 1 567.49 560.33 20.30 o -26 2 1 1400.20 1302.61 37.13 o -24 2 1 4798.20 4711.53 115.35 o -22 2 1 124.55 108.01 7.75 o -20 2 1 33462.37 30989.16 590.88 o -18 2 1 2711.35 3339.24 101.04 o -16 2 1 3226.43 3629.78 108.69 o -14 2 1 823.15 1096.89 36.31 o -12 2 1 545.12 562.60 18.13 o -10 2 1 46841.69 48369.77 1334.19 o -8 2 1 22646.74 24387.32 566.00 o -6 2 1 60520.07 62925.24 2065.52 o -4 2 1 1027.34 1050.58 36.54 o -2 2 1 1654.23 1556.26 52.55 o 0 2 1 22917.31 24687.72 702.86 o 2 2 1 8067.07 8914.90 255.08 o 4 2 1 1303.94 1488.17 33.38 o 6 2 1 10334.12 10634.88 229.92 o 8 2 1 40396.25 42957.13 997.86 o 10 2 1 1498.69 1759.97 41.24 o 12 2 1 1677.77 1502.60 61.28 o 14 2 1 5749.33 5110.79 167.47 o 16 2 1 1220.85 1122.36 38.67 o 18 2 1 4305.59 3824.79 117.43 o 20 2 1 12117.48 11160.35 322.25 o 22 2 1 15404.81 14086.08 574.71 o 24 2 1 1228.50 1240.83 60.25 o 26 2 1 3517.49 3370.10 146.77 o 28 2 1 842.75 913.89 49.44 o 30 2 1 549.93 438.49 74.00 o 32 2 1 5.97 2.91 7.53 o 34 2 1 2204.87 2247.16 94.29 o 36 2 1 1145.23 1308.10 46.67 o 38 2 1 281.63 300.59 19.09 o 40 2 1 29.55 40.42 12.62 o 42 2 1 27.00 8.61 13.06 o -43 3 1 2.60 -13.11 15.29 o -41 3 1 6.71 15.04 19.63 o -39 3 1 2902.38 3301.78 120.25 o -37 3 1 272.17 295.63 23.90 o -35 3 1 249.57 297.79 20.19 o -33 3 1 627.37 639.37 34.10 o -31 3 1 43.54 24.08 8.73 o -29 3 1 688.64 782.64 28.87 o -27 3 1 636.48 688.61 26.11 o -25 3 1 62.11 46.02 7.54 o -23 3 1 149.95 116.74 9.21 o -21 3 1 2015.48 2022.37 49.53 o -19 3 1 5545.62 5349.22 112.48 o -17 3 1 9797.17 10623.18 307.51 o -15 3 1 64.74 244.04 25.13 o -13 3 1 3672.55 4085.21 120.71 o -11 3 1 8566.35 8136.44 296.56 o -9 3 1 42624.93 44012.08 1117.49 o -7 3 1 4573.12 4571.78 108.22 o -5 3 1 48706.19 53356.24 1145.76 o -3 3 1 57660.99 59364.77 1509.99 o -1 3 1 57.26 49.09 3.63 o 1 3 1 33540.63 34413.80 874.30 o 3 3 1 19605.15 20119.58 405.85 o 5 3 1 6.48 7.30 1.87 o 7 3 1 5364.01 5145.19 113.01 o 9 3 1 6563.30 6156.36 254.84 o 11 3 1 33.08 28.27 6.10 o 13 3 1 1828.63 1765.11 66.01 o 15 3 1 537.06 416.86 27.40 o 17 3 1 191.54 95.75 11.43 o 19 3 1 127.80 156.62 11.18 o 21 3 1 18241.96 16935.82 563.00 o 23 3 1 238.55 238.01 20.81 o 25 3 1 1667.88 1775.88 81.88 o 27 3 1 1261.51 1312.01 53.39 o 29 3 1 121.66 122.97 13.76 o 31 3 1 1190.87 1177.89 49.57 o 33 3 1 651.86 758.31 36.54 o 35 3 1 3.59 12.77 16.40 o 37 3 1 121.83 168.03 16.79 o 39 3 1 41.93 70.15 12.49 o 41 3 1 148.19 162.70 19.27 o -42 4 1 0.89 19.66 17.48 o -40 4 1 22.21 18.94 11.21 o -38 4 1 45.94 39.08 14.48 o -36 4 1 229.04 231.08 18.28 o -34 4 1 646.73 578.83 30.14 o -32 4 1 52.28 60.21 10.58 o -30 4 1 147.45 174.37 13.74 o -28 4 1 591.18 677.26 28.62 o -26 4 1 249.21 273.20 15.74 o -24 4 1 846.48 857.45 31.57 o -22 4 1 240.83 192.00 14.58 o -20 4 1 1432.41 1316.16 38.31 o -18 4 1 1612.22 1949.88 45.05 o -16 4 1 7199.21 6515.71 156.82 o -14 4 1 4940.89 4971.46 146.10 o -12 4 1 3264.56 3501.43 115.73 o -10 4 1 497.77 698.63 22.06 o -8 4 1 9007.39 9982.12 233.39 o -6 4 1 21776.97 23953.86 682.65 o -4 4 1 6345.83 6588.37 203.89 o -2 4 1 2406.43 2927.19 99.97 o 0 4 1 3040.54 3226.57 94.75 o 2 4 1 3348.43 4114.45 137.91 o 4 4 1 215.61 232.00 7.93 o 6 4 1 762.60 712.27 17.88 o 8 4 1 31.25 15.49 3.13 o 10 4 1 1531.26 1837.70 46.50 o 12 4 1 7288.62 7285.54 212.74 o 14 4 1 788.81 605.84 26.59 o 16 4 1 2754.76 2334.03 77.84 o 18 4 1 2953.06 2841.29 103.12 o 20 4 1 1.51 2.27 10.86 o 22 4 1 1193.89 1190.78 49.30 o 24 4 1 3.36 3.33 11.35 o 26 4 1 4131.58 3811.41 117.12 o 28 4 1 87.59 94.73 13.00 o 30 4 1 65.70 75.45 12.61 o 32 4 1 85.20 76.77 13.46 o 34 4 1 66.35 75.03 17.17 o 36 4 1 40.16 39.93 12.49 o 38 4 1 136.06 160.40 25.13 o 40 4 1 2.11 6.31 13.65 o -41 5 1 165.55 179.16 28.40 o -39 5 1 1659.91 1638.41 113.61 o -37 5 1 206.88 220.67 32.77 o -35 5 1 213.25 236.37 18.52 o -33 5 1 34.90 46.69 13.46 o -31 5 1 252.16 211.97 15.78 o -29 5 1 898.92 961.34 42.17 o -27 5 1 518.61 524.02 23.25 o -25 5 1 1363.69 1298.97 49.66 o -23 5 1 929.25 850.53 36.69 o -21 5 1 978.57 910.20 44.52 o -19 5 1 2340.86 2345.13 89.94 o -17 5 1 73.86 162.16 16.68 o -15 5 1 5777.69 4936.39 182.90 o -13 5 1 7125.45 7334.24 215.71 o -11 5 1 10511.58 10360.82 346.46 o -9 5 1 2429.54 2426.45 113.97 o -7 5 1 27414.09 27158.58 1158.16 o -5 5 1 504.67 536.13 27.00 o -3 5 1 124.48 143.52 12.36 o -1 5 1 3605.08 4417.14 182.30 o 1 5 1 3711.09 4321.00 185.71 o 3 5 1 37.64 7.77 6.82 o 5 5 1 9514.77 10210.40 295.21 o 7 5 1 101.61 135.81 11.21 o 9 5 1 847.95 924.18 46.27 o 11 5 1 2596.53 2344.69 75.60 o 13 5 1 8613.34 8071.80 238.13 o 15 5 1 496.61 460.78 22.08 o 17 5 1 6069.22 5368.61 161.30 o 19 5 1 250.29 260.93 17.61 o 21 5 1 4835.36 4553.78 160.07 o 23 5 1 2539.16 2400.75 90.60 o 25 5 1 2313.01 2281.03 86.45 o 27 5 1 324.93 359.35 25.53 o 29 5 1 90.65 71.16 14.82 o 31 5 1 265.89 242.89 24.57 o 33 5 1 12.60 16.96 13.06 o 35 5 1 314.42 305.07 32.77 o 37 5 1 1.28 4.63 14.20 o 39 5 1 36.85 32.77 19.66 o -40 6 1 41.20 43.70 26.22 o -38 6 1 340.99 425.02 32.44 o -36 6 1 4.41 -3.93 14.54 o -34 6 1 61.56 79.21 18.35 o -32 6 1 141.82 190.08 19.23 o -30 6 1 311.07 350.03 26.43 o -28 6 1 2093.67 2380.29 80.50 o -26 6 1 3051.00 3031.54 115.62 o -24 6 1 1115.74 1151.68 55.04 o -22 6 1 395.94 341.91 27.75 o -20 6 1 1321.61 1315.84 58.41 o -18 6 1 1.00 -4.20 10.46 o -16 6 1 146.00 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