# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_I _shelx_title ' 051227t in P-1' _shelx_refln_list_code 4 _shelx_F_calc_maximum 166.00 _exptl_crystal_F_000 600.00 _reflns_d_resolution_high 0.8406 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 7.3560 _cell_length_b 12.5904 _cell_length_c 14.8517 _cell_angle_alpha 69.787 _cell_angle_beta 87.415 _cell_angle_gamma 79.243 _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 1 0 0 5329.05 4522.52 52.57 o 2 0 0 412.96 376.19 82.67 o 3 0 0 472.33 452.42 26.30 o 4 0 0 30.45 71.70 25.40 o 5 0 0 216.81 233.46 36.17 o 6 0 0 173.10 182.19 86.18 o 7 0 0 105.22 1.13 82.96 o 8 0 0 14.67 -91.50 91.50 o -8 1 0 6.77 -6.73 101.32 o -7 1 0 3.32 30.65 81.18 o -6 1 0 219.37 211.56 88.68 o -5 1 0 60.47 104.54 34.91 o -4 1 0 404.16 397.95 51.35 o -2 1 0 9457.14 9971.51 204.11 o -1 1 0 3757.06 3608.23 87.66 o 2 1 0 4980.04 5753.90 219.70 o 3 1 0 810.61 733.99 26.51 o 4 1 0 663.46 534.45 34.44 o 5 1 0 125.05 124.00 29.35 o 6 1 0 67.71 21.79 69.64 o 7 1 0 76.21 141.41 85.31 o 8 1 0 1.21 -35.71 93.98 o -8 2 0 8.13 -5.04 92.35 o -7 2 0 15.39 -13.73 86.95 o -6 2 0 2.89 0.79 44.03 o -5 2 0 49.13 61.94 38.24 o -4 2 0 0.61 13.96 29.54 o -3 2 0 1007.37 1100.06 39.24 o -1 2 0 3888.66 3809.13 31.83 o 0 2 0 2861.26 3135.39 31.59 o 1 2 0 14447.36 15976.70 79.05 o 4 2 0 1067.61 801.39 110.29 o 5 2 0 1146.75 1162.36 82.46 o 6 2 0 84.05 64.99 72.42 o 7 2 0 3.68 32.01 80.07 o 8 2 0 0.27 -7.53 96.70 o -8 3 0 1.33 -43.13 99.17 o -7 3 0 9.06 -8.95 82.07 o -6 3 0 2.03 -14.30 63.09 o -5 3 0 184.93 205.35 43.60 o -4 3 0 67.05 -5.66 31.17 o -3 3 0 1063.84 943.51 37.99 o -2 3 0 736.13 607.34 28.64 o -1 3 0 4597.01 4180.53 155.90 o 0 3 0 343.36 332.04 21.51 o 1 3 0 2083.10 2246.82 43.01 o 2 3 0 447.66 435.84 41.35 o 3 3 0 3124.95 2995.20 111.46 o 4 3 0 1725.48 1528.89 107.16 o 5 3 0 42.81 89.98 58.74 o 6 3 0 276.59 440.82 86.35 o 7 3 0 4.84 -39.45 75.94 o 8 3 0 4.12 -4.57 94.84 o -7 4 0 19.47 -24.84 81.40 o -6 4 0 4.34 21.55 46.99 o -5 4 0 0.49 20.92 43.03 o -4 4 0 193.18 220.78 38.73 o -3 4 0 2367.63 2228.73 52.40 o -2 4 0 548.92 467.83 28.95 o 0 4 0 3843.74 3747.65 48.27 o 1 4 0 3350.41 3854.76 64.48 o 2 4 0 60.55 110.08 16.56 o 3 4 0 1656.92 1762.48 32.78 o 4 4 0 358.55 403.72 59.78 o 5 4 0 774.30 761.63 76.94 o 6 4 0 46.25 51.91 70.47 o 7 4 0 6.29 -14.05 76.85 o 8 4 0 37.28 -28.12 88.62 o -6 5 0 0.51 1.40 61.44 o -5 5 0 51.31 57.54 43.42 o -4 5 0 24.40 89.67 38.83 o -3 5 0 631.69 562.33 56.70 o 0 5 0 860.99 923.55 31.78 o 1 5 0 3412.90 3991.08 74.22 o 2 5 0 84.87 159.62 21.20 o 3 5 0 1027.77 1101.08 72.46 o 4 5 0 379.89 573.40 68.95 o 5 5 0 0.49 -30.43 60.44 o 6 5 0 161.56 157.65 78.50 o 7 5 0 8.25 47.29 78.83 o 8 5 0 40.84 -77.42 87.61 o -6 6 0 1.85 37.49 69.69 o -5 6 0 2.04 -26.87 60.40 o -4 6 0 198.28 334.65 47.69 o -3 6 0 62.58 116.87 52.39 o -2 6 0 35.56 93.68 20.55 o -1 6 0 82.06 111.44 18.16 o 0 6 0 1058.13 1060.61 37.31 o 1 6 0 4895.36 4740.24 142.85 o 2 6 0 138.55 226.67 25.92 o 3 6 0 1767.91 1626.01 94.23 o 4 6 0 113.13 187.12 58.91 o 5 6 0 34.08 -18.60 62.98 o 6 6 0 400.65 380.44 90.18 o 7 6 0 22.17 -12.11 80.27 o 8 6 0 9.66 -84.75 84.75 o -6 7 0 28.34 100.80 77.16 o -5 7 0 50.06 74.62 76.15 o -4 7 0 1.78 23.69 60.93 o -3 7 0 334.27 564.95 75.07 o -2 7 0 1009.88 973.16 36.76 o -1 7 0 34.54 83.67 26.34 o 0 7 0 508.65 410.31 50.17 o 1 7 0 2789.87 2689.08 118.23 o 2 7 0 96.39 95.04 25.96 o 3 7 0 586.97 532.35 45.41 o 4 7 0 6.41 14.53 53.52 o 5 7 0 457.82 502.73 84.72 o 6 7 0 4.14 38.91 73.04 o 7 7 0 104.92 96.72 89.04 o 8 7 0 19.47 -69.49 89.36 o -6 8 0 6.07 -33.09 80.13 o -5 8 0 12.95 72.95 73.32 o -4 8 0 126.10 98.66 66.80 o -3 8 0 127.43 114.11 61.58 o -2 8 0 127.04 157.83 58.75 o -1 8 0 1.32 27.65 28.24 o 0 8 0 173.22 214.49 32.27 o 1 8 0 555.40 479.66 47.98 o 2 8 0 2.26 16.66 21.64 o 3 8 0 88.27 67.02 28.47 o 4 8 0 118.70 178.37 66.35 o 5 8 0 522.31 751.37 94.61 o 6 8 0 35.44 -18.28 74.30 o 7 8 0 8.38 20.11 90.71 o -5 9 0 1.56 -57.94 71.84 o -4 9 0 62.55 39.86 68.32 o -3 9 0 76.50 103.04 63.16 o -2 9 0 155.28 247.87 67.11 o -1 9 0 57.88 99.09 33.48 o 0 9 0 167.85 184.69 50.23 o 2 9 0 211.79 225.18 30.60 o 3 9 0 16.00 20.71 30.49 o 4 9 0 596.79 782.56 91.57 o 5 9 0 27.47 -9.01 68.82 o 6 9 0 10.30 -11.60 78.69 o 7 9 0 54.53 37.58 92.73 o -4 10 0 6.69 7.65 71.36 o -3 10 0 16.05 28.59 66.26 o -2 10 0 184.86 164.87 69.33 o -1 10 0 50.26 91.32 59.55 o 0 10 0 312.65 360.09 43.95 o 1 10 0 97.05 133.36 36.20 o 2 10 0 560.32 525.37 44.02 o 3 10 0 0.07 -7.53 44.51 o 4 10 0 291.23 351.72 80.29 o 5 10 0 3.39 63.15 75.25 o 6 10 0 133.36 101.11 90.80 o 7 10 0 1.96 -36.04 88.52 o -4 11 0 2.51 -9.73 69.65 o -3 11 0 2.55 -20.06 68.74 o -2 11 0 260.74 350.82 81.64 o -1 11 0 70.16 73.69 65.92 o 0 11 0 76.50 90.01 62.08 o 1 11 0 21.40 22.27 34.95 o 2 11 0 73.54 43.38 35.51 o 3 11 0 0.09 43.73 50.85 o 4 11 0 87.01 95.70 57.06 o 6 11 0 9.09 -44.09 84.36 o -3 12 0 1.10 31.31 72.95 o -2 12 0 28.27 53.41 72.10 o -1 12 0 74.67 59.42 73.39 o 0 12 0 89.13 132.07 74.18 o 1 12 0 14.19 37.37 39.09 o 2 12 0 231.90 178.95 42.74 o 3 12 0 2.29 -1.98 51.45 o 4 12 0 24.92 41.98 59.44 o 5 12 0 4.12 88.27 63.17 o -1 13 0 34.11 28.54 70.69 o 0 13 0 36.81 153.81 72.95 o 1 13 0 132.46 138.44 69.28 o 2 13 0 9.36 -37.55 53.41 o 3 13 0 0.15 -4.69 57.38 o 4 13 0 29.41 65.15 63.95 o 1 14 0 64.19 49.66 71.96 o -4 -13 1 14.64 17.48 70.72 o -3 -13 1 20.46 6.64 60.24 o -2 -13 1 26.17 20.13 59.34 o -1 -13 1 43.51 6.07 61.22 o 0 -13 1 65.52 101.64 80.80 o 1 -13 1 10.04 71.92 78.94 o -5 -12 1 32.18 6.61 63.46 o -4 -12 1 20.52 49.85 60.98 o -3 -12 1 87.39 112.21 64.32 o -2 -12 1 22.40 -14.34 52.82 o -1 -12 1 53.44 25.80 41.83 o 0 -12 1 35.37 52.97 73.92 o 1 -12 1 97.70 145.07 78.77 o 2 -12 1 32.67 -10.35 73.93 o -5 -11 1 61.19 104.25 64.61 o -4 -11 1 9.38 15.65 56.91 o -3 -11 1 4.01 35.17 52.28 o -2 -11 1 111.67 150.46 40.30 o -1 -11 1 149.16 199.27 43.68 o 0 -11 1 60.54 27.52 37.46 o 1 -11 1 93.58 100.69 70.67 o 2 -11 1 55.74 98.87 73.48 o 3 -11 1 7.45 47.17 62.61 o -6 -10 1 45.84 16.29 86.40 o -5 -10 1 12.84 -72.47 72.47 o -4 -10 1 31.00 5.93 55.12 o -3 -10 1 31.04 65.86 53.19 o -2 -10 1 0.15 29.25 33.29 o -1 -10 1 592.26 525.37 46.35 o 0 -10 1 60.12 46.66 36.53 o 1 -10 1 427.79 534.13 81.04 o 2 -10 1 24.25 63.17 64.59 o 3 -10 1 33.54 -18.08 65.15 o 4 -10 1 6.63 50.72 74.42 o -7 -9 1 47.60 53.78 93.71 o -6 -9 1 20.42 -76.70 76.70 o -5 -9 1 74.06 53.99 73.46 o -4 -9 1 15.96 61.31 62.56 o -3 -9 1 4.58 8.91 35.94 o -2 -9 1 221.84 174.07 35.94 o -1 -9 1 934.94 809.83 47.59 o 0 -9 1 0.87 10.42 32.38 o 1 -9 1 231.60 260.56 40.88 o 2 -9 1 17.60 -10.71 55.33 o 3 -9 1 1.26 72.08 64.31 o 4 -9 1 7.07 22.70 69.88 o 5 -9 1 0.44 14.21 85.56 o -7 -8 1 50.75 -43.34 84.12 o -6 -8 1 102.70 84.37 83.65 o -5 -8 1 14.55 1.98 66.65 o -4 -8 1 28.56 99.87 61.69 o -3 -8 1 3.70 47.61 28.30 o -2 -8 1 752.02 905.53 43.79 o -1 -8 1 447.79 442.28 37.42 o 0 -8 1 105.06 104.85 30.89 o 1 -8 1 919.97 819.00 45.96 o 2 -8 1 51.27 149.05 36.84 o 3 -8 1 2.35 32.26 58.42 o 4 -8 1 94.70 146.00 70.28 o 5 -8 1 0.09 -25.09 71.46 o 6 -8 1 0.10 68.05 83.09 o -8 -7 1 32.42 34.20 97.79 o -7 -7 1 25.00 -0.83 87.02 o -6 -7 1 19.80 -46.63 70.82 o -5 -7 1 165.92 277.18 77.43 o -4 -7 1 315.01 430.17 72.32 o -3 -7 1 9.08 57.97 23.23 o -2 -7 1 1282.76 1319.10 39.62 o -1 -7 1 252.60 311.77 26.68 o 0 -7 1 120.14 194.47 29.42 o 1 -7 1 1314.30 1387.60 48.61 o 2 -7 1 1478.01 1499.61 53.09 o 3 -7 1 126.88 175.36 60.93 o 4 -7 1 77.35 18.91 60.85 o 5 -7 1 21.73 37.58 69.10 o 6 -7 1 9.05 -37.31 72.99 o -8 -6 1 2.83 -89.82 89.82 o -7 -6 1 10.27 -34.29 82.43 o -6 -6 1 15.34 -61.68 66.83 o -5 -6 1 7.35 31.44 66.24 o -4 -6 1 1008.34 1099.45 79.65 o -3 -6 1 546.40 477.77 47.86 o -2 -6 1 2026.04 2322.96 151.03 o -1 -6 1 1040.07 1092.15 45.35 o 0 -6 1 1573.04 1660.50 50.16 o 1 -6 1 188.95 187.88 29.96 o 2 -6 1 255.56 340.07 25.70 o 3 -6 1 24.30 110.93 48.13 o 4 -6 1 577.14 514.01 77.18 o 5 -6 1 11.30 31.14 63.12 o 6 -6 1 2.05 24.05 69.94 o -8 -5 1 6.16 -24.84 92.03 o -7 -5 1 1.84 -75.52 75.52 o -6 -5 1 1.12 8.83 73.35 o -5 -5 1 591.41 505.60 78.90 o -4 -5 1 490.00 511.09 68.22 o -3 -5 1 759.17 682.44 32.38 o -2 -5 1 5120.86 5035.50 213.52 o 0 -5 1 521.89 514.83 28.91 o 2 -5 1 2125.24 2206.34 40.01 o 3 -5 1 97.53 220.39 36.69 o 4 -5 1 77.23 76.61 39.99 o 5 -5 1 134.21 157.39 65.35 o 6 -5 1 7.11 -4.40 70.67 o -8 -4 1 6.96 -20.41 88.02 o -7 -4 1 8.46 53.77 80.46 o -6 -4 1 4.14 -43.79 66.59 o -5 -4 1 600.79 663.64 83.12 o -4 -4 1 1498.16 1514.17 78.93 o -3 -4 1 139.57 201.70 31.30 o -2 -4 1 38.63 53.47 55.00 o -1 -4 1 16.43 50.17 22.43 o 0 -4 1 1198.78 1415.72 42.59 o 1 -4 1 127.49 165.13 15.00 o 2 -4 1 2044.23 2169.17 55.24 o 3 -4 1 132.03 211.74 32.70 o 4 -4 1 81.00 68.45 37.00 o 5 -4 1 79.59 52.23 44.35 o 6 -4 1 1.11 6.72 45.96 o -8 -3 1 3.87 -64.15 92.02 o -7 -3 1 2.39 -57.12 71.48 o -6 -3 1 85.47 95.43 71.71 o -5 -3 1 1030.57 943.34 79.56 o -4 -3 1 634.87 744.40 63.76 o -3 -3 1 146.83 297.58 43.31 o -2 -3 1 896.65 1009.05 37.76 o -1 -3 1 19241.21 21726.54 97.39 o 0 -3 1 263.51 298.88 48.67 o 2 -3 1 3507.20 3427.42 49.73 o 3 -3 1 1048.51 993.27 39.18 o 4 -3 1 25.05 65.84 34.66 o 5 -3 1 26.54 -14.38 38.47 o 6 -3 1 51.86 97.43 48.29 o 7 -3 1 48.41 69.34 88.68 o -8 -2 1 0.19 -39.00 91.32 o -7 -2 1 115.55 43.08 80.59 o -6 -2 1 969.22 1039.46 95.73 o -5 -2 1 53.41 56.41 55.55 o -4 -2 1 183.48 344.39 55.34 o -3 -2 1 36.11 164.11 39.09 o -2 -2 1 927.57 977.12 47.56 o -1 -2 1 121.45 182.18 105.40 o 0 -2 1 7789.12 9029.31 86.00 o 1 -2 1 7300.89 7975.76 98.41 o 2 -2 1 1435.15 1351.09 35.12 o 4 -2 1 1.07 8.45 29.43 o 5 -2 1 14.01 20.31 66.53 o 6 -2 1 34.93 17.54 45.12 o 7 -2 1 105.96 102.16 92.70 o 8 -2 1 0.20 -23.79 98.32 o -8 -1 1 55.07 29.28 93.32 o -7 -1 1 7.06 -38.30 82.49 o -6 -1 1 337.79 449.65 92.74 o -5 -1 1 706.24 710.84 75.43 o -4 -1 1 44.99 76.17 21.18 o -3 -1 1 1126.07 901.59 89.36 o -2 -1 1 2112.74 2392.46 62.55 o -1 -1 1 5941.37 5884.90 64.00 o 0 -1 1 1154.92 1157.43 27.63 o 1 -1 1 1744.92 1452.38 25.34 o 2 -1 1 5525.88 4422.14 197.09 o 3 -1 1 1729.88 1680.19 44.74 o 4 -1 1 611.93 593.60 60.74 o 5 -1 1 48.29 62.72 36.98 o 6 -1 1 60.03 118.47 85.82 o 7 -1 1 0.49 -14.53 88.56 o 8 -1 1 2.48 -95.73 95.73 o -8 0 1 13.99 85.77 102.91 o -7 0 1 170.15 123.04 87.33 o -6 0 1 4.05 -52.06 74.43 o -5 0 1 62.12 33.76 27.66 o -4 0 1 75.84 101.50 24.54 o -3 0 1 713.04 646.23 30.08 o -1 0 1 11781.11 11288.82 89.70 o 2 0 1 251.14 203.73 22.00 o 3 0 1 5281.69 5300.77 61.89 o 5 0 1 621.44 517.43 52.72 o 6 0 1 154.45 156.59 77.06 o 7 0 1 6.90 -6.84 79.72 o 8 0 1 1.03 86.40 100.53 o -8 1 1 5.96 17.33 94.64 o -7 1 1 7.79 -60.05 84.15 o -6 1 1 68.24 51.37 72.50 o -5 1 1 17.20 1.58 31.46 o -4 1 1 1147.98 1068.42 202.93 o -3 1 1 1450.17 1226.34 35.23 o -2 1 1 640.39 746.37 26.42 o -1 1 1 9495.84 10248.38 171.99 o 0 1 1 1418.85 1253.29 22.41 o 1 1 1 38.68 51.66 14.43 o 3 1 1 643.16 641.20 50.82 o 4 1 1 1664.83 1586.76 95.27 o 5 1 1 206.74 247.16 35.77 o 6 1 1 147.14 268.39 78.51 o 7 1 1 1.72 -42.77 79.65 o 8 1 1 1.65 -14.56 104.48 o -8 2 1 10.63 -85.62 98.59 o -7 2 1 6.11 -6.03 79.31 o -6 2 1 6.56 40.12 72.96 o -5 2 1 46.80 -23.67 33.11 o -4 2 1 652.32 674.67 82.28 o -3 2 1 504.59 511.13 30.99 o -2 2 1 1123.03 1245.59 39.33 o -1 2 1 9578.67 10889.54 227.42 o 0 2 1 67.89 73.29 9.74 o 1 2 1 1912.12 1878.52 29.86 o 2 2 1 948.58 974.84 43.35 o 3 2 1 3551.84 3628.73 122.51 o 5 2 1 366.03 419.53 65.05 o 6 2 1 3.29 22.97 73.71 o 7 2 1 2.95 -38.66 78.11 o 8 2 1 2.17 -95.70 95.70 o -8 3 1 0.53 86.28 91.54 o -7 3 1 0.16 66.67 81.82 o -6 3 1 0.09 17.10 45.65 o -5 3 1 304.73 391.18 48.63 o -4 3 1 19.65 -16.12 27.74 o -3 3 1 939.93 946.06 38.10 o -1 3 1 5784.35 6853.33 44.04 o 0 3 1 12595.59 13490.73 113.25 o 1 3 1 87.96 157.36 20.79 o 2 3 1 4247.80 4142.21 54.95 o 3 3 1 1019.50 920.17 75.57 o 4 3 1 205.69 289.49 57.89 o 5 3 1 16.06 37.80 58.72 o 6 3 1 4.35 -13.29 65.70 o 7 3 1 41.90 19.16 76.09 o 8 3 1 25.85 122.26 99.87 o -7 4 1 6.88 50.04 87.35 o -6 4 1 117.01 138.08 50.21 o -5 4 1 17.72 -27.21 38.09 o -4 4 1 220.83 336.19 42.83 o -3 4 1 425.57 468.04 42.98 o 0 4 1 27557.36 29870.00 331.02 o 2 4 1 1013.23 901.70 41.88 o 3 4 1 2669.92 2443.39 44.49 o 4 4 1 221.78 192.01 46.20 o 5 4 1 87.98 154.32 65.03 o 6 4 1 158.93 240.48 79.73 o 7 4 1 101.48 119.97 83.69 o 8 4 1 54.61 77.38 91.69 o -7 5 1 1.73 46.04 86.12 o -6 5 1 22.98 36.39 50.69 o -5 5 1 330.47 376.09 53.62 o -4 5 1 38.33 27.65 36.65 o -3 5 1 2.29 63.73 30.19 o -2 5 1 230.47 319.72 31.51 o -1 5 1 810.65 951.43 36.15 o 0 5 1 2640.34 2356.64 42.02 o 1 5 1 2030.27 2148.22 56.67 o 2 5 1 2279.17 2291.19 68.85 o 3 5 1 80.87 119.79 26.04 o 4 5 1 0.58 -9.75 22.63 o 5 5 1 87.27 117.58 66.92 o 6 5 1 81.61 108.30 76.60 o 7 5 1 73.69 -12.86 76.29 o 8 5 1 36.43 43.41 93.64 o -6 6 1 0.31 20.22 73.44 o -5 6 1 48.89 75.26 45.98 o -4 6 1 316.64 267.76 45.62 o -3 6 1 5.83 78.18 33.58 o -2 6 1 98.53 137.32 20.77 o -1 6 1 1809.85 1801.16 75.19 o 0 6 1 1843.64 2118.29 45.33 o 1 6 1 3850.49 4173.55 84.69 o 2 6 1 1245.03 1351.34 49.52 o 3 6 1 397.66 415.89 47.33 o 4 6 1 410.82 488.38 69.58 o 5 6 1 190.97 196.43 71.86 o 6 6 1 431.98 446.76 93.10 o 7 6 1 26.32 -0.48 82.17 o 8 6 1 3.01 -66.71 87.43 o -6 7 1 2.50 46.54 73.04 o -5 7 1 25.96 12.80 62.34 o -4 7 1 1.48 7.66 55.48 o -3 7 1 584.55 568.98 45.21 o -2 7 1 8.57 50.21 21.44 o -1 7 1 7.39 92.94 24.17 o 0 7 1 3484.90 3677.22 161.29 o 1 7 1 190.10 229.31 27.49 o 2 7 1 586.43 505.24 41.17 o 3 7 1 222.16 303.75 32.12 o 4 7 1 205.93 185.32 62.76 o 5 7 1 487.25 557.90 86.53 o 6 7 1 107.86 115.85 77.58 o 7 7 1 47.51 142.78 89.80 o 8 7 1 1.14 -19.95 94.61 o -6 8 1 1.18 15.17 84.45 o -5 8 1 6.96 35.45 74.06 o -4 8 1 24.06 80.07 63.02 o -3 8 1 31.52 -17.06 54.59 o -2 8 1 152.33 130.85 55.32 o -1 8 1 116.73 110.73 27.62 o 0 8 1 564.94 539.23 36.44 o 1 8 1 7.32 13.26 23.64 o 2 8 1 506.83 405.53 41.89 o 3 8 1 369.71 428.48 70.48 o 4 8 1 606.92 692.71 84.66 o 5 8 1 286.87 398.26 83.27 o 6 8 1 1.53 55.67 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