# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # #_reflns_d_resolution_high 0.9283 # #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 25.7600 #_cell_length_b 8.1590 #_cell_length_c 27.1560 #_cell_angle_alpha 90.000 #_cell_angle_beta 116.257 #_cell_angle_gamma 90.000 # data_ajb41 _shelx_title ' AJB41 in P2(1)/n' _shelx_refln_list_code 4 _shelx_F_calc_maximum 949.21 _exptl_crystal_F_000 3136.00 _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 4 0 0 319948.87 292072.69 5799.72 o 6 0 0 4117.67 4340.75 144.54 o 8 0 0 1438.18 1788.70 81.30 o 10 0 0 16086.41 17381.08 492.34 o 12 0 0 41697.82 40376.70 1016.31 o 14 0 0 14501.26 14368.30 442.66 o 16 0 0 7598.02 6680.52 289.08 o 18 0 0 11066.86 10840.59 406.52 o 20 0 0 5236.23 4277.52 198.74 o 22 0 0 235.08 94.86 162.61 o 24 0 0 2566.38 3139.26 289.08 o 1 1 0 0.81 -27.10 36.14 o 2 1 0 3933.65 4065.22 112.92 o 3 1 0 3820.80 3487.06 112.92 o 4 1 0 76414.91 72121.56 1463.48 o 5 1 0 1524.13 1350.56 49.69 o 6 1 0 8422.88 7696.82 261.98 o 7 1 0 2433.60 2186.19 112.92 o 8 1 0 1908.70 1833.87 85.82 o 9 1 0 9690.45 8695.06 271.01 o 10 1 0 110144.81 112082.70 2520.44 o 11 1 0 1752.35 1906.14 130.99 o 12 1 0 5403.91 6143.00 243.91 o 13 1 0 697.07 451.69 54.20 o 14 1 0 261.79 271.01 54.20 o 15 1 0 815.79 867.25 67.75 o 16 1 0 26869.17 26008.39 794.98 o 17 1 0 4225.61 3207.01 158.09 o 18 1 0 11534.16 11147.74 415.56 o 19 1 0 2708.64 2511.40 135.51 o 20 1 0 282.77 438.14 76.79 o 21 1 0 5621.54 4950.54 225.85 o 22 1 0 8330.02 9304.84 415.56 o 23 1 0 161.71 411.04 94.86 o 24 1 0 1029.15 921.45 99.37 o 0 2 0 29067.27 30313.01 623.33 o 1 2 0 17386.56 17828.26 429.11 o 2 2 0 21985.46 24233.24 519.45 o 3 2 0 2197.33 2154.57 140.02 o 4 2 0 81686.30 82767.94 1698.36 o 5 2 0 809.05 1043.41 94.86 o 6 2 0 48604.29 47021.07 1038.89 o 7 2 0 4469.97 4169.11 167.13 o 8 2 0 7384.02 8523.42 266.50 o 9 2 0 2190.40 2091.33 99.37 o 10 2 0 8313.96 7534.21 261.98 o 11 2 0 3747.89 3197.98 171.64 o 12 2 0 7119.52 7498.08 280.05 o 13 2 0 19.68 -4.52 94.86 o 14 2 0 2361.57 2141.02 112.92 o 15 2 0 64.07 -40.65 108.41 o 16 2 0 10733.31 10479.24 383.94 o 17 2 0 113.55 234.88 130.99 o 18 2 0 5311.93 5307.37 280.05 o 19 2 0 5182.00 4778.90 212.29 o 20 2 0 439.24 700.12 81.30 o 21 2 0 1600.27 1418.31 103.89 o 22 2 0 317.71 284.57 171.64 o 23 2 0 22.27 -149.06 149.06 o 24 2 0 1531.81 1729.98 117.44 o 1 3 0 10715.39 10894.80 289.08 o 2 3 0 13305.39 14946.47 411.04 o 3 3 0 20.28 36.14 76.79 o 4 3 0 4240.93 4991.19 185.19 o 5 3 0 79.10 45.17 76.79 o 6 3 0 11293.06 11563.30 392.97 o 7 3 0 553.62 686.57 54.20 o 8 3 0 27899.56 29337.36 722.71 o 9 3 0 11481.51 9508.10 316.18 o 10 3 0 34067.56 33443.23 871.76 o 11 3 0 5524.16 4340.75 207.78 o 12 3 0 1570.82 1693.84 94.86 o 13 3 0 3986.22 3884.55 162.61 o 14 3 0 9939.58 8911.87 343.29 o 15 3 0 2359.16 2524.96 130.99 o 16 3 0 76.75 -99.37 126.47 o 17 3 0 17666.36 16012.46 542.03 o 18 3 0 665.25 925.97 90.34 o 19 3 0 245.58 162.61 153.58 o 20 3 0 1089.47 1237.63 99.37 o 21 3 0 6992.02 6012.01 334.25 o 22 3 0 4300.21 5253.17 243.91 o 23 3 0 780.05 645.92 99.37 o 0 4 0 52.32 103.89 81.30 o 1 4 0 6162.16 6359.82 261.98 o 2 4 0 16309.75 18654.85 469.76 o 3 4 0 22733.92 23637.01 578.16 o 4 4 0 1029.16 912.42 63.24 o 5 4 0 818.53 826.60 58.72 o 6 4 0 17315.28 16513.84 460.73 o 7 4 0 54472.75 54586.91 1300.87 o 8 4 0 5654.89 5506.12 243.91 o 9 4 0 918.06 790.46 63.24 o 10 4 0 13392.22 13889.51 438.14 o 11 4 0 25328.84 24716.55 686.57 o 12 4 0 14.29 180.68 121.96 o 13 4 0 132.71 234.88 58.72 o 14 4 0 988.52 984.69 81.30 o 15 4 0 3293.49 2655.95 130.99 o 16 4 0 7150.84 7683.27 338.77 o 17 4 0 756.86 790.46 81.30 o 18 4 0 209.52 76.79 76.79 o 19 4 0 1124.34 1047.92 99.37 o 20 4 0 3626.13 3834.86 207.78 o 21 4 0 2767.30 2692.08 153.58 o 22 4 0 48.88 -45.17 171.64 o 1 5 0 1814.15 1883.55 176.16 o 2 5 0 532.33 171.64 117.44 o 3 5 0 2925.16 2655.95 194.23 o 4 5 0 209.90 203.26 112.92 o 5 5 0 70.91 31.62 112.92 o 6 5 0 26.52 -49.69 108.41 o 7 5 0 137.81 108.41 58.72 o 8 5 0 677.88 804.01 72.27 o 9 5 0 249.14 -76.79 112.92 o 10 5 0 1439.94 1273.77 85.82 o 11 5 0 19338.65 18510.31 573.65 o 12 5 0 6815.50 7349.02 325.22 o 13 5 0 475.86 429.11 76.79 o 14 5 0 121.05 -45.17 140.02 o 15 5 0 8767.52 8437.60 374.90 o 16 5 0 9940.69 9711.37 406.52 o 17 5 0 170.90 49.69 158.09 o 18 5 0 691.14 600.75 94.86 o 19 5 0 4086.32 4259.45 216.81 o 20 5 0 757.53 560.10 103.89 o 0 6 0 1646.39 1928.72 212.29 o 1 6 0 5711.24 6201.72 356.84 o 2 6 0 147.02 261.98 135.51 o 3 6 0 23115.55 24147.42 645.92 o 4 6 0 0.40 298.12 72.27 o 5 6 0 8560.09 8410.49 343.29 o 6 6 0 688.94 695.60 76.79 o 7 6 0 417.77 501.38 81.30 o 8 6 0 410.35 284.57 72.27 o 9 6 0 1289.91 1120.19 85.82 o 10 6 0 306.82 406.52 81.30 o 11 6 0 1086.49 1219.57 94.86 o 12 6 0 916.46 916.93 94.86 o 13 6 0 604.47 605.27 85.82 o 14 6 0 397.16 189.71 158.09 o 15 6 0 9.98 162.61 162.61 o 16 6 0 196.80 0.00 171.64 o 17 6 0 1232.25 1025.34 103.89 o 18 6 0 888.75 754.32 103.89 o 1 7 0 1556.41 1255.70 257.46 o 2 7 0 643.92 614.30 81.30 o 3 7 0 6784.92 7665.20 388.45 o 4 7 0 2.38 225.85 153.58 o 5 7 0 685.65 673.02 90.34 o 6 7 0 1.97 207.78 162.61 o 7 7 0 554.68 727.22 94.86 o 8 7 0 524.53 266.50 162.61 o 9 7 0 1566.93 1490.58 103.89 o 10 7 0 281.95 212.29 171.64 o 11 7 0 4703.13 5018.29 234.88 o 12 7 0 0.41 54.20 171.64 o 13 7 0 3478.82 3473.51 189.71 o 14 7 0 197.60 280.05 90.34 o 15 7 0 8492.97 8541.48 420.07 o 0 8 0 3197.07 3446.41 311.67 o 1 8 0 14608.80 15222.00 514.93 o 2 8 0 1006.31 794.98 103.89 o 3 8 0 18.03 -99.37 167.13 o 4 8 0 17.16 72.27 171.64 o 5 8 0 5666.45 6075.25 257.46 o 6 8 0 404.24 772.39 108.41 o 7 8 0 480.56 388.45 194.23 o 8 8 0 85.94 45.17 176.16 o 9 8 0 58.38 45.17 167.13 o 10 8 0 0.65 -171.64 171.64 o -25 0 1 351.41 491.01 79.05 o -23 0 1 451.69 497.85 99.37 o -21 0 1 471.28 569.13 90.34 o -19 0 1 1466.69 1964.86 99.37 o -17 0 1 2500.75 2475.27 130.99 o -15 0 1 890.71 668.50 76.79 o -13 0 1 468.74 668.50 58.72 o -11 0 1 1320.70 1178.91 63.24 o -9 0 1 3144.13 3044.40 140.02 o -7 0 1 5.86 -27.10 58.72 o -5 0 1 7590.89 7949.77 230.36 o 3 0 1 2178.02 2014.54 81.30 o 5 0 1 1964.63 1978.41 112.92 o 7 0 1 615.61 542.03 36.14 o 9 0 1 3182.33 3021.82 144.54 o 11 0 1 1287.49 1129.23 63.24 o 13 0 1 1305.74 794.98 58.72 o 15 0 1 5.18 63.24 108.41 o 17 0 1 4675.65 5217.04 298.12 o 19 0 1 1554.90 1404.76 99.37 o 21 0 1 17.06 58.72 76.79 o 23 0 1 4155.41 3871.00 198.74 o -25 1 1 7.08 44.54 125.40 o -24 1 1 4324.28 5297.26 519.45 o -23 1 1 849.44 740.15 128.73 o -22 1 1 2548.66 2689.63 93.86 o -21 1 1 3778.77 3880.03 185.19 o -20 1 1 9274.14 9688.78 352.32 o -19 1 1 1599.65 1847.42 99.37 o -18 1 1 973.29 1147.30 85.82 o -17 1 1 0.84 -126.47 126.47 o -16 1 1 19551.11 19964.76 478.79 o -15 1 1 129.61 411.04 72.27 o -14 1 1 111.37 212.29 108.41 o -13 1 1 12462.38 11942.72 320.70 o -12 1 1 141582.25 152274.20 2452.68 o -11 1 1 1724.02 2276.52 153.58 o -10 1 1 363.98 392.97 45.17 o -9 1 1 31712.16 35733.31 668.50 o -8 1 1 101425.01 100144.50 1698.36 o -7 1 1 14.78 27.10 63.24 o -6 1 1 12545.58 12927.41 280.05 o -5 1 1 5.16 -45.17 49.69 o -4 1 1 5956.71 6770.85 162.61 o -3 1 1 332.35 388.45 22.58 o -2 1 1 5207.69 4548.53 112.92 o -1 1 1 429.48 311.67 45.17 o 0 1 1 421.03 469.76 49.69 o 1 1 1 567.71 573.65 76.79 o 2 1 1 35444.76 37517.49 758.84 o 3 1 1 138.15 149.06 27.10 o 4 1 1 26632.69 25791.58 555.58 o 5 1 1 4160.64 3830.34 135.51 o 6 1 1 138509.97 127982.24 2660.46 o 7 1 1 8189.35 8559.55 252.95 o 8 1 1 8284.55 8546.00 261.98 o 9 1 1 2214.57 2122.95 94.86 o 10 1 1 3411.63 3667.73 167.13 o 11 1 1 85.83 -81.30 81.30 o 12 1 1 23586.11 22873.65 659.47 o 13 1 1 2998.15 2701.11 126.47 o 14 1 1 10377.35 8911.87 325.22 o 15 1 1 4797.33 4385.92 225.85 o 16 1 1 14570.88 14381.85 474.28 o 17 1 1 274.20 257.46 67.75 o 18 1 1 25904.39 27530.59 808.53 o 19 1 1 3697.10 3216.04 171.64 o 20 1 1 14285.88 15380.09 542.03 o 21 1 1 892.09 686.57 85.82 o 22 1 1 1.81 -90.34 149.06 o 23 1 1 173.07 293.60 180.68 o 24 1 1 39.15 -158.09 167.13 o -24 2 1 11.08 53.80 248.43 o -23 2 1 523.13 737.57 176.16 o -22 2 1 4539.74 4487.46 453.95 o -21 2 1 7.55 54.20 167.13 o -20 2 1 19.44 -140.02 158.09 o -19 2 1 269.37 -140.02 149.06 o -18 2 1 27813.27 29405.11 645.92 o -17 2 1 870.97 898.87 81.30 o -16 2 1 8659.46 8518.90 307.15 o -15 2 1 7933.59 8835.08 302.63 o -14 2 1 19800.49 21365.00 587.20 o -13 2 1 9.44 54.20 99.37 o -12 2 1 10880.94 11612.99 316.18 o -11 2 1 7091.87 7335.47 239.40 o -10 2 1 20093.76 21640.54 460.73 o -9 2 1 6684.24 7367.09 221.33 o -8 2 1 6768.24 6590.18 203.26 o -7 2 1 166.21 456.21 40.65 o -6 2 1 7173.49 7850.40 293.60 o -5 2 1 8.42 302.63 189.71 o -4 2 1 121209.27 124617.15 2199.74 o -3 2 1 73955.61 77541.86 1431.86 o -2 2 1 204181.70 203021.73 3649.67 o -1 2 1 95.82 76.79 45.17 o 0 2 1 87893.43 92980.68 1752.56 o 1 2 1 22997.08 26419.43 573.65 o 2 2 1 68046.91 69199.12 1382.18 o 3 2 1 7025.84 7267.71 261.98 o 4 2 1 51911.11 47861.22 1047.92 o 5 2 1 15587.11 17182.34 420.07 o 6 2 1 14505.00 14006.95 361.35 o 7 2 1 1705.05 1820.32 85.82 o 8 2 1 21890.63 20551.96 519.45 o 9 2 1 2758.59 2168.12 103.89 o 10 2 1 657.10 528.48 49.69 o 11 2 1 506.04 338.77 49.69 o 12 2 1 12848.93 12353.76 392.97 o 13 2 1 4736.18 4349.79 216.81 o 14 2 1 227.02 266.50 58.72 o 15 2 1 979.20 632.37 72.27 o 16 2 1 17264.40 16333.16 523.96 o 17 2 1 432.76 189.71 135.51 o 18 2 1 3576.24 3875.51 180.68 o 19 2 1 5289.06 5311.89 293.60 o 20 2 1 352.97 510.41 85.82 o 21 2 1 50.85 -149.06 149.06 o 22 2 1 239.50 257.46 176.16 o 23 2 1 3882.40 3572.88 176.16 o -23 3 1 1983.82 1755.40 205.52 o -22 3 1 356.62 180.90 128.62 o -21 3 1 454.22 542.03 94.86 o -20 3 1 6686.56 6233.34 325.22 o -19 3 1 8759.58 8848.63 365.87 o -18 3 1 14954.12 12981.61 420.07 o -17 3 1 324.26 388.45 85.82 o -16 3 1 1047.94 862.73 90.34 o -15 3 1 7645.97 7299.33 307.15 o -14 3 1 36092.45 34780.24 718.19 o -13 3 1 4529.24 4051.67 158.09 o -12 3 1 1525.55 2000.99 99.37 o -11 3 1 400.74 456.21 63.24 o -10 3 1 14500.12 15240.07 379.42 o -9 3 1 2981.03 3030.85 121.96 o -8 3 1 1571.48 2068.75 185.19 o -7 3 1 2391.91 2416.55 103.89 o -6 3 1 3812.35 3604.50 158.09 o -5 3 1 1462.91 1409.28 135.51 o -4 3 1 1678.85 2308.14 117.44 o -3 3 1 1679.64 1639.64 94.86 o -2 3 1 2222.49 2267.49 121.96 o -1 3 1 18841.09 20371.28 474.28 o 0 3 1 88138.54 99141.75 1892.59 o 1 3 1 20769.28 24170.01 564.61 o 2 3 1 55.07 45.17 67.75 o 3 3 1 2807.68 3496.09 149.06 o 4 3 1 8962.84 9643.61 347.80 o 5 3 1 1086.62 916.93 54.20 o 6 3 1 145.52 99.37 76.79 o 7 3 1 7449.43 7285.78 252.95 o 8 3 1 101083.43 100609.74 2217.80 o 9 3 1 38168.46 34328.55 880.80 o 10 3 1 11047.05 11640.09 370.39 o 11 3 1 123.28 176.16 108.41 o 12 3 1 37417.64 38316.98 1025.34 o 13 3 1 55722.38 52536.23 1359.59 o 14 3 1 22807.14 23067.88 673.02 o 15 3 1 2.64 216.81 126.47 o 16 3 1 5320.40 5338.99 275.53 o 17 3 1 5894.28 5957.81 302.63 o 18 3 1 8.45 9.03 144.54 o 19 3 1 1348.76 1187.95 99.37 o 20 3 1 1229.49 1016.31 99.37 o 21 3 1 243.11 239.40 167.13 o 22 3 1 7348.24 7439.36 388.45 o -22 4 1 3350.71 3457.40 754.32 o -21 4 1 1005.49 1215.05 112.92 o -20 4 1 955.73 980.17 108.41 o -19 4 1 193.80 307.15 176.16 o -18 4 1 2339.06 2258.46 117.44 o -17 4 1 3.57 261.98 167.13 o -16 4 1 5608.00 5596.46 289.08 o -15 4 1 25.69 -135.51 149.06 o -14 4 1 3411.06 3256.70 162.61 o -13 4 1 1043.62 858.21 76.79 o -12 4 1 130.89 -13.55 121.96 o -11 4 1 154.69 108.41 126.47 o -10 4 1 4831.22 5104.11 225.85 o -9 4 1 7454.11 7850.40 411.04 o -8 4 1 277.03 1169.88 72.27 o -7 4 1 6076.54 6775.37 275.53 o -6 4 1 12384.51 12931.92 334.25 o -5 4 1 5323.18 5867.47 239.40 o -4 4 1 406.93 153.58 90.34 o -3 4 1 1641.59 2317.18 135.51 o -2 4 1 4.36 -13.55 72.27 o -1 4 1 120.71 126.47 76.79 o 0 4 1 101.60 -72.27 81.30 o 1 4 1 7682.33 8676.99 343.29 o 2 4 1 7877.57 8744.75 352.32 o 3 4 1 1701.71 1955.82 140.02 o 4 4 1 4564.16 4778.90 207.78 o 5 4 1 915.73 849.18 58.72 o 6 4 1 42.58 90.34 94.86 o 7 4 1 10539.00 10425.04 343.29 o 8 4 1 10906.69 10727.67 361.35 o 9 4 1 2620.23 2131.98 108.41 o 10 4 1 3932.79 4354.31 221.33 o 11 4 1 1728.52 1811.28 103.89 o 12 4 1 266.15 338.77 63.24 o 13 4 1 4129.35 3708.39 171.64 o 14 4 1 1603.49 1626.09 94.86 o 15 4 1 744.22 867.25 85.82 o 16 4 1 5345.42 5162.83 216.81 o 17 4 1 1721.95 1779.66 108.41 o 18 4 1 159.31 36.14 153.58 o 19 4 1 62.95 -9.03 149.06 o 20 4 1 75.06 54.20 167.13 o 21 4 1 1378.42 1282.80 112.92 o -20 5 1 2518.85 3039.88 144.54 o -19 5 1 8180.96 8234.33 383.94 o -18 5 1 286.48 -162.61 176.16 o -17 5 1 545.07 740.77 103.89 o -16 5 1 672.97 1011.79 99.37 o -15 5 1 11925.88 11730.43 406.52 o -14 5 1 982.78 998.24 94.86 o -13 5 1 112.93 -112.92 135.51 o -12 5 1 86.79 -117.44 135.51 o -11 5 1 2984.85 3414.79 298.12 o -10 5 1 179.17 212.29 63.24 o -9 5 1 1062.17 1219.57 81.30 o -8 5 1 1290.74 1612.54 180.68 o -7 5 1 8.03 438.14 58.72 o -6 5 1 2846.47 2814.04 271.01 o -5 5 1 16434.05 17254.61 542.03 o -4 5 1 401.20 103.89 99.37 o -3 5 1 11246.27 11351.00 424.59 o -2 5 1 3215.90 3396.72 180.68 o -1 5 1 6248.23 7141.24 361.35 o 0 5 1 150.33 76.79 99.37 o 1 5 1 5172.81 6012.01 280.05 o 2 5 1 370.63 334.25 63.24 o 3 5 1 1196.34 1580.92 162.61 o 4 5 1 878.35 727.22 67.75 o 5 5 1 8.51 45.17 112.92 o 6 5 1 1570.81 1571.89 85.82 o 7 5 1 6632.17 7190.93 298.12 o 8 5 1 5805.80 5754.55 271.01 o 9 5 1 39017.70 36189.52 1002.75 o 10 5 1 461.20 718.19 76.79 o 11 5 1 469.84 813.04 81.30 o 12 5 1 5524.29 6106.87 293.60 o 13 5 1 7213.37 7068.97 325.22 o 14 5 1 1413.89 1215.05 94.86 o 15 5 1 9.01 94.86 149.06 o 16 5 1 175.50 230.36 153.58 o 17 5 1 3329.89 3288.31 180.68 o 18 5 1 21.10 158.09 167.13 o 19 5 1 29.93 130.99 176.16 o -18 6 1 12.52 31.62 194.23 o -17 6 1 405.05 338.77 203.26 o -16 6 1 41.83 58.72 194.23 o -15 6 1 54.54 130.99 176.16 o -14 6 1 343.69 402.01 99.37 o -13 6 1 9822.83 9706.85 370.39 o -12 6 1 2.90 121.96 158.09 o -11 6 1 99.67 94.86 149.06 o -10 6 1 994.54 880.80 90.34 o -9 6 1 30780.03 34382.75 867.25 o -8 6 1 58.64 -18.07 140.02 o -7 6 1 550.82 569.13 76.79 o -6 6 1 410.39 370.39 67.75 o -5 6 1 25807.04 24928.85 587.20 o -4 6 1 319.25 -117.44 117.44 o -3 6 1 1806.78 2281.04 176.16 o -2 6 1 55.53 85.82 117.44 o -1 6 1 17519.57 18627.75 614.30 o 0 6 1 2245.43 1436.38 90.34 o 1 6 1 4344.31 4521.43 325.22 o 2 6 1 1727.24 2064.23 108.41 o 3 6 1 49900.90 52504.61 1206.02 o 4 6 1 2651.93 2728.22 153.58 o 5 6 1 10313.11 10736.71 388.45 o 6 6 1 1121.47 1142.78 90.34 o 7 6 1 16069.72 16748.72 533.00 o 8 6 1 904.00 912.42 85.82 o 9 6 1 54.83 49.69 144.54 o 10 6 1 15.32 -130.99 130.99 o 11 6 1 803.51 889.83 94.86 o 12 6 1 355.56 158.09 149.06 o 13 6 1 1867.75 1847.42 112.92 o 14 6 1 2102.02 2136.50 121.96 o 15 6 1 104.08 -103.89 158.09 o 16 6 1 844.30 659.47 99.37 o 17 6 1 1749.47 2010.03 130.99 o -15 7 1 115.06 207.78 207.78 o -14 7 1 40.52 -99.37 189.71 o -13 7 1 4547.97 4697.59 216.81 o -12 7 1 44.90 -158.09 158.09 o -11 7 1 4783.25 5840.37 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