# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_I _shelx_title ' scott2 in P4(3)2(1)2' _shelx_refln_list_code 4 _shelx_F_calc_maximum 453.35 _exptl_crystal_F_000 1032.00 _reflns_d_resolution_high 0.7505 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, z+1/2' '-y+1/2, x+1/2, z+3/4' 'y+1/2, -x+1/2, z+1/4' '-x+1/2, y+1/2, -z+3/4' 'x+1/2, -y+1/2, -z+1/4' 'y, x, -z' '-y, -x, -z+1/2' _cell_length_a 11.6756 _cell_length_b 11.6756 _cell_length_c 10.5030 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _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 1 1 0 53.56 1170.87 177.83 o 1 2 0 3230.06 4960.12 109.81 o 2 2 0 130392.06 101619.04 2996.43 o 1 3 0 196.47 1157.85 110.67 o 2 3 0 10569.53 11844.99 496.00 o 3 3 0 5704.74 6002.31 179.41 o 0 4 0 88454.04 74698.35 2027.00 o 1 4 0 3415.29 3896.10 77.30 o 2 4 0 135843.48 109080.53 2113.74 o 3 4 0 1073.17 1475.45 42.11 o 4 4 0 86228.20 80637.20 2184.37 o 1 5 0 468.54 667.14 18.46 o 2 5 0 186.54 312.19 15.98 o 3 5 0 1383.06 1461.62 33.77 o 4 5 0 2464.73 2964.31 65.92 o 5 5 0 9027.42 9369.10 267.54 o 0 6 0 76505.92 67593.38 2533.75 o 1 6 0 3050.18 3372.12 69.83 o 2 6 0 87530.96 81993.85 3490.33 o 3 6 0 333.26 375.90 11.80 o 4 6 0 42257.47 41618.79 1890.61 o 5 6 0 24.38 87.45 6.20 o 6 6 0 30617.13 30578.09 1251.66 o 1 7 0 68.82 153.91 44.85 o 2 7 0 168.49 205.54 12.33 o 3 7 0 1377.35 1363.72 41.70 o 4 7 0 1366.03 1630.99 39.07 o 5 7 0 5054.16 5269.54 210.10 o 6 7 0 66.69 76.01 13.02 o 7 7 0 2224.81 2383.19 123.28 o 0 8 0 29785.88 30102.82 962.61 o 1 8 0 351.43 391.59 15.23 o 2 8 0 30804.40 30642.29 647.28 o 3 8 0 1596.89 1747.83 43.17 o 4 8 0 25462.94 25397.61 563.67 o 5 8 0 99.73 169.29 13.64 o 6 8 0 19853.93 20984.24 802.62 o 7 8 0 694.80 657.62 39.87 o 8 8 0 9017.39 9484.51 459.54 o 1 9 0 6.11 29.81 7.06 o 2 9 0 2.89 7.87 6.30 o 3 9 0 287.35 303.92 12.85 o 4 9 0 25.72 27.16 7.34 o 5 9 0 1665.76 1625.23 47.61 o 6 9 0 148.48 124.60 15.12 o 7 9 0 2231.72 2327.41 80.52 o 8 9 0 290.95 288.17 23.18 o 9 9 0 3834.90 3990.00 208.79 o 0 10 0 14849.37 16143.59 489.96 o 1 10 0 77.88 139.06 11.16 o 2 10 0 12763.80 13323.08 354.69 o 3 10 0 422.76 501.37 17.96 o 4 10 0 11637.52 12392.01 338.82 o 5 10 0 659.04 661.38 27.46 o 6 10 0 5569.37 6310.12 360.91 o 7 10 0 1075.14 1097.07 59.48 o 8 10 0 2201.99 2488.48 126.12 o 9 10 0 601.81 672.93 38.72 o 10 10 0 1544.57 1762.08 108.59 o 1 11 0 39.79 51.68 9.08 o 2 11 0 63.35 64.63 9.56 o 3 11 0 538.56 552.39 103.87 o 4 11 0 152.53 147.14 11.09 o 5 11 0 2011.76 2144.67 181.24 o 6 11 0 94.74 99.90 18.82 o 7 11 0 1822.92 2042.99 169.97 o 8 11 0 283.67 330.78 40.01 o 9 11 0 1771.50 1980.06 146.10 o 10 11 0 836.07 888.23 65.83 o 11 11 0 1119.01 1182.94 101.77 o 0 12 0 6668.81 6717.84 230.82 o 1 12 0 403.29 357.42 15.57 o 2 12 0 5074.20 5423.10 136.84 o 3 12 0 323.36 310.97 15.11 o 4 12 0 3806.53 4343.73 162.63 o 5 12 0 1263.95 1274.74 56.61 o 6 12 0 1889.54 2289.94 110.18 o 7 12 0 965.51 986.84 52.50 o 8 12 0 1379.93 1509.11 101.67 o 9 12 0 1167.53 1288.38 109.64 o 1 13 0 24.97 106.56 49.05 o 2 13 0 448.67 467.07 24.68 o 3 13 0 950.61 950.17 41.43 o 4 13 0 416.35 348.18 31.99 o 5 13 0 1472.40 1547.43 82.49 o 6 13 0 88.98 81.80 20.99 o 7 13 0 1325.23 1448.40 97.84 o 0 14 0 3254.55 3267.12 167.87 o 1 14 0 821.53 800.26 39.30 o 2 14 0 3157.59 3375.67 144.09 o 3 14 0 1226.92 1380.44 97.05 o 4 14 0 1979.79 2158.43 193.31 o 5 14 0 915.62 903.21 127.21 o 1 15 0 117.59 153.93 27.73 o 2 15 0 124.77 115.93 35.15 o 0 1 1 45475.96 34759.09 892.61 o 1 1 1 2323.39 2742.35 111.21 o -1 2 1 28618.10 27667.74 1614.68 o 0 2 1 102.93 185.64 8.46 o 1 2 1 28565.66 27689.21 1263.20 o 2 2 1 1289.70 1523.71 58.23 o -2 3 1 46020.46 44144.66 1342.94 o -1 3 1 2941.40 3220.73 157.64 o 0 3 1 75757.33 61080.34 1628.34 o 1 3 1 2841.54 3102.57 344.13 o 2 3 1 44802.30 41414.40 1376.63 o 3 3 1 3985.10 4482.65 123.24 o -3 4 1 24861.37 24703.65 882.09 o -2 4 1 630.12 822.26 60.07 o -1 4 1 35218.83 33163.48 1491.66 o 0 4 1 1617.99 1831.13 46.50 o 1 4 1 34320.62 31165.36 799.47 o 2 4 1 730.50 935.20 42.92 o 3 4 1 24202.55 24086.61 648.96 o 4 4 1 62.89 161.35 22.03 o -4 5 1 26050.49 25689.65 576.99 o -3 5 1 4238.67 4559.94 88.18 o -2 5 1 31398.30 29303.61 534.47 o -1 5 1 1672.10 1712.07 107.80 o 0 5 1 28853.84 25370.80 562.22 o 1 5 1 1561.81 1535.49 97.57 o 2 5 1 31488.60 28533.52 715.56 o 3 5 1 4272.93 4508.89 136.62 o 4 5 1 25862.20 27265.30 612.49 o 5 5 1 8024.72 8756.97 198.88 o -5 6 1 10688.48 11071.33 250.87 o -4 6 1 362.40 424.16 13.99 o -3 6 1 11415.39 11312.01 248.15 o -2 6 1 273.69 308.17 31.69 o -1 6 1 17705.21 16805.90 962.09 o 0 6 1 47.01 105.03 12.59 o 1 6 1 17980.76 17341.07 411.03 o 2 6 1 217.78 247.16 32.02 o 3 6 1 11267.16 11376.76 574.95 o 4 6 1 348.14 445.76 46.16 o 5 6 1 10755.09 11813.05 338.88 o 6 6 1 341.48 401.80 16.39 o -6 7 1 10429.50 10850.23 283.99 o -5 7 1 5408.84 5732.11 125.44 o -4 7 1 21971.99 22116.72 453.30 o -3 7 1 5549.94 6160.22 117.59 o -2 7 1 26358.71 25383.47 532.29 o -1 7 1 5426.53 5812.36 308.72 o 0 7 1 20828.90 19598.73 415.01 o 1 7 1 5411.86 5851.57 167.34 o 2 7 1 26509.05 26071.41 646.81 o 3 7 1 5433.52 6244.08 319.21 o 4 7 1 21523.45 21648.13 778.48 o 5 7 1 5363.42 6044.53 160.62 o 6 7 1 10511.09 11105.70 290.78 o 7 7 1 1601.74 1777.48 51.77 o -7 8 1 4624.40 4799.72 136.62 o -6 8 1 166.97 201.87 15.39 o -5 8 1 7182.38 7322.73 310.29 o -4 8 1 518.30 416.47 90.16 o -3 8 1 7236.21 7009.46 200.13 o -2 8 1 1455.26 1418.62 42.75 o -1 8 1 3185.46 3081.91 96.58 o 0 8 1 237.05 305.47 12.60 o 1 8 1 3258.75 3372.25 111.47 o 2 8 1 1406.92 1591.87 101.84 o 3 8 1 6806.29 7187.35 406.35 o 4 8 1 394.94 634.06 150.82 o 5 8 1 7091.50 7636.62 254.42 o 6 8 1 163.22 238.80 24.13 o 7 8 1 4618.77 5062.09 144.46 o 8 8 1 25.71 54.76 17.85 o -8 9 1 5820.15 6457.38 203.01 o -7 9 1 4537.20 4948.45 152.23 o -6 9 1 7805.32 8427.52 268.59 o -5 9 1 5179.81 5522.88 239.47 o -4 9 1 8790.03 8641.58 196.84 o -3 9 1 2869.51 2950.07 176.26 o -2 9 1 20813.36 20950.12 447.82 o -1 9 1 1799.36 2053.07 48.01 o 0 9 1 26499.07 26742.20 570.47 o 1 9 1 1831.56 2071.27 58.85 o 2 9 1 20855.27 20579.14 563.87 o 3 9 1 2762.15 3003.54 149.24 o 4 9 1 8687.09 8793.44 246.63 o 5 9 1 5200.34 5442.28 154.27 o 6 9 1 7988.36 8201.77 230.07 o 7 9 1 4413.35 4894.82 167.61 o 8 9 1 5824.26 6128.04 247.85 o 9 9 1 4585.74 4910.41 179.44 o -9 10 1 2551.00 2756.04 107.03 o -8 10 1 260.32 289.62 69.77 o -7 10 1 1568.20 1635.78 165.06 o -6 10 1 98.40 87.49 42.18 o -5 10 1 2955.59 3125.73 122.74 o -4 10 1 966.95 908.20 138.49 o -3 10 1 4297.37 4097.13 215.87 o -2 10 1 2130.32 2088.76 62.00 o -1 10 1 2920.65 2954.67 78.78 o 0 10 1 791.79 827.21 36.46 o 1 10 1 2946.29 2935.35 85.51 o 2 10 1 2091.92 2190.89 119.34 o 3 10 1 4152.65 4196.42 162.22 o 4 10 1 841.69 984.91 121.93 o 5 10 1 2859.74 3059.32 149.24 o 6 10 1 51.97 136.15 33.20 o 7 10 1 1408.29 1572.27 145.31 o 8 10 1 176.80 257.78 77.43 o 9 10 1 2454.90 2619.31 132.23 o 10 10 1 261.30 336.47 24.08 o -10 11 1 1293.02 1381.34 91.02 o -9 11 1 2486.79 2739.15 151.12 o -8 11 1 3849.74 4261.59 205.29 o -7 11 1 3499.80 3913.86 198.50 o -6 11 1 7902.42 8487.36 381.86 o -5 11 1 2307.30 2677.21 106.41 o -4 11 1 8858.96 8911.49 698.49 o -3 11 1 2148.53 2132.10 200.13 o -2 11 1 10379.22 10942.93 299.50 o -1 11 1 1487.95 1568.97 156.33 o 0 11 1 9582.88 10462.95 288.32 o 1 11 1 1362.69 1638.57 87.28 o 2 11 1 10462.31 10514.73 366.69 o 3 11 1 1946.20 2300.10 149.53 o 4 11 1 8692.52 9300.82 349.64 o 5 11 1 2302.00 2367.85 104.92 o 6 11 1 7692.47 8274.57 309.05 o 7 11 1 3357.69 3495.43 166.91 o 8 11 1 3729.34 3895.37 182.39 o 9 11 1 2391.17 2609.83 126.72 o 10 11 1 1234.04 1454.08 171.54 o -8 12 1 400.15 332.82 68.46 o -7 12 1 1455.83 1669.92 100.72 o -6 12 1 535.11 678.22 91.35 o -5 12 1 1332.74 1522.83 221.87 o -4 12 1 1630.91 1837.26 165.99 o -3 12 1 1199.11 911.93 220.85 o -2 12 1 1669.80 1527.64 193.31 o -1 12 1 830.20 808.14 38.76 o 0 12 1 1054.75 1123.76 37.85 o 1 12 1 765.13 846.02 41.92 o 2 12 1 1505.10 1606.35 210.10 o 3 12 1 1047.67 1115.41 95.21 o 4 12 1 1524.11 1743.88 108.16 o 5 12 1 1167.67 1400.20 136.87 o 6 12 1 497.82 611.81 41.68 o 7 12 1 1365.64 1425.28 104.29 o 8 12 1 330.04 413.09 84.94 o 9 12 1 1588.22 1789.16 146.36 o -7 13 1 1553.59 1879.62 102.43 o -6 13 1 3074.35 3487.54 260.33 o -5 13 1 734.33 930.89 112.41 o -4 13 1 5028.14 5651.21 274.02 o -3 13 1 736.67 765.90 87.61 o -2 13 1 6035.11 6219.18 244.46 o -1 13 1 720.05 746.42 52.20 o 0 13 1 6278.89 6677.61 188.62 o 1 13 1 662.63 815.94 41.00 o 2 13 1 6014.91 6083.03 172.60 o 3 13 1 674.48 834.20 43.20 o 4 13 1 4876.13 5206.43 183.60 o 5 13 1 678.13 827.62 51.22 o 6 13 1 2918.50 3087.92 136.04 o 7 13 1 1485.79 1566.03 87.99 o -5 14 1 1031.17 911.21 100.20 o -4 14 1 1587.34 1793.89 99.57 o -3 14 1 558.10 588.78 63.74 o -2 14 1 2109.00 2091.44 85.25 o -1 14 1 310.23 329.81 25.59 o 0 14 1 3150.37 3121.46 92.86 o 1 14 1 281.88 378.62 33.84 o 2 14 1 2066.28 2070.98 72.66 o 3 14 1 519.43 604.17 36.46 o 4 14 1 1537.32 1639.51 75.11 o 5 14 1 907.29 1100.58 78.16 o -2 15 1 2922.23 2696.22 116.72 o -1 15 1 65.29 116.39 22.03 o 0 15 1 3851.86 3733.06 157.38 o 1 15 1 65.91 88.84 29.90 o 0 1 2 3526.65 5703.25 143.03 o -1 2 2 8051.48 8983.16 654.16 o 0 2 2 794.75 2095.74 48.15 o 1 2 2 7944.45 9943.48 309.09 o 2 2 2 658.67 1501.08 40.93 o -2 3 2 8952.03 8988.62 349.51 o -1 3 2 34243.11 32788.50 948.98 o 0 3 2 149.67 706.04 30.43 o 1 3 2 34129.04 36174.77 879.61 o 2 3 2 8898.18 9257.40 403.67 o 3 3 2 11814.17 11954.97 343.84 o -3 4 2 11666.56 11520.89 337.19 o -2 4 2 1515.40 1797.52 57.43 o -1 4 2 974.08 1253.32 43.54 o 0 4 2 256.76 679.24 22.43 o 1 4 2 982.80 1205.09 31.53 o 2 4 2 1502.89 1896.17 56.75 o 3 4 2 11713.43 11534.55 723.40 o 4 4 2 2791.48 2967.69 90.80 o -4 5 2 10932.01 10598.58 350.95 o -3 5 2 12049.40 12456.51 773.24 o -2 5 2 14319.67 12931.14 699.80 o -1 5 2 16078.57 16292.17 610.88 o 0 5 2 18435.75 17470.48 414.34 o 1 5 2 16197.98 16145.85 436.97 o 2 5 2 14367.45 13340.25 1138.61 o 3 5 2 12015.49 12616.58 580.19 o 4 5 2 10851.91 10524.72 683.53 o 5 5 2 26739.15 28203.33 721.95 o -5 6 2 10189.23 10635.74 534.55 o -4 6 2 1335.48 1426.28 99.41 o -3 6 2 6880.10 6981.55 378.49 o -2 6 2 124.13 295.30 27.25 o -1 6 2 431.59 633.63 63.47 o 0 6 2 1337.48 1476.39 77.64 o 1 6 2 484.17 537.19 32.79 o 2 6 2 125.98 211.76 26.49 o 3 6 2 6943.64 6932.53 220.85 o 4 6 2 1326.69 1391.68 86.56 o 5 6 2 10395.52 11023.90 340.46 o 6 6 2 2214.35 2461.46 118.03 o -6 7 2 6162.56 6575.97 310.82 o -5 7 2 16250.41 16957.84 439.79 o -4 7 2 13918.34 13831.88 313.44 o -3 7 2 18044.28 17910.99 626.62 o -2 7 2 19007.55 17593.45 798.94 o -1 7 2 23372.39 23907.64 903.86 o 0 7 2 27016.78 26537.94 676.73 o 1 7 2 23107.68 23943.49 655.36 o 2 7 2 19010.15 17606.60 638.68 o 3 7 2 17478.61 17281.22 998.02 o 4 7 2 13975.01 14020.52 376.04 o 5 7 2 16571.52 17692.54 625.57 o 6 7 2 6222.45 6527.40 201.97 o 7 7 2 10622.92 11364.73 305.09 o -7 8 2 2891.41 3050.03 223.21 o -6 8 2 477.56 473.71 18.39 o -5 8 2 3961.86 4292.72 194.36 o -4 8 2 491.94 487.16 15.65 o -3 8 2 2001.77 2030.55 116.20 o -2 8 2 657.34 662.68 69.77 o -1 8 2 253.00 298.33 19.29 o 0 8 2 21.84 74.76 28.85 o 1 8 2 222.93 251.45 28.33 o 2 8 2 655.47 734.30 32.47 o 3 8 2 1962.75 2184.62 103.65 o 4 8 2 489.61 478.67 21.13 o 5 8 2 4002.16 4230.03 140.63 o 6 8 2 473.33 528.14 69.25 o 7 8 2 2867.14 2988.11 119.61 o 8 8 2 673.82 673.11 58.23 o -8 9 2 2871.46 2893.05 82.18 o -7 9 2 12769.46 13935.80 337.29 o -6 9 2 4366.13 4715.18 160.52 o -5 9 2 12689.37 12923.58 516.98 o -4 9 2 12182.14 12106.19 334.83 o -3 9 2 15136.43 15279.59 787.93 o -2 9 2 16246.65 16432.33 1167.47 o -1 9 2 16556.63 16801.12 1177.17 o 0 9 2 15459.36 15623.63 535.10 o 1 9 2 16582.04 17483.30 526.95 o 2 9 2 16271.87 16132.20 443.53 o 3 9 2 15100.97 15554.55 560.56 o 4 9 2 12121.81 12433.85 389.32 o 5 9 2 13074.38 13000.92 340.39 o 6 9 2 4400.60 4615.36 126.11 o 7 9 2 12949.84 13150.51 344.72 o 8 9 2 2744.28 2987.80 178.10 o 9 9 2 10711.24 11336.68 667.54 o -9 10 2 1107.76 1235.83 111.21 o -8 10 2 687.12 722.75 60.59 o -7 10 2 1527.78 1649.56 122.75 o -6 10 2 251.84 223.49 20.08 o -5 10 2 1197.70 1298.91 64.26 o -4 10 2 116.54 109.93 10.71 o -3 10 2 778.65 861.82 31.46 o -2 10 2 22.08 52.55 9.41 o -1 10 2 420.79 426.78 27.80 o 0 10 2 354.56 403.70 21.43 o 1 10 2 413.85 455.69 21.79 o 2 10 2 24.59 92.44 71.08 o 3 10 2 817.15 918.35 33.17 o 4 10 2 111.57 134.58 19.15 o 5 10 2 1194.31 1279.73 46.15 o 6 10 2 246.50 236.74 17.81 o 7 10 2 1451.70 1793.14 217.97 o 8 10 2 678.95 738.78 45.64 o 9 10 2 1186.42 1232.63 49.39 o 10 10 2 237.81 258.89 25.20 o -10 11 2 616.25 679.57 75.26 o -9 11 2 6533.92 7235.21 384.58 o -8 11 2 1877.78 2143.96 128.76 o -7 11 2 10676.05 11763.29 472.39 o -6 11 2 2911.45 3280.58 151.78 o -5 11 2 10241.59 10816.53 425.22 o -4 11 2 6578.20 6023.22 624.78 o -3 11 2 11609.70 11098.28 425.70 o -2 11 2 12098.59 11947.29 422.82 o -1 11 2 12221.58 12413.77 372.98 o 0 11 2 11401.21 11979.98 364.98 o 1 11 2 12198.22 12432.50 432.26 o 2 11 2 12088.72 12082.79 334.65 o 3 11 2 11568.11 11665.85 323.53 o 4 11 2 6358.93 6607.96 324.39 o 5 11 2 10183.41 10222.93 369.44 o 6 11 2 2883.79 3035.04 107.78 o 7 11 2 10493.92 10850.34 397.45 o 8 11 2 1847.38 2070.18 114.10 o 9 11 2 6399.00 6532.56 276.93 o 10 11 2 563.44 732.02 86.56 o -8 12 2 105.70 102.27 24.62 o -7 12 2 892.48 984.02 51.70 o -6 12 2 123.88 109.54 23.13 o -5 12 2 430.53 481.62 42.23 o -4 12 2 459.22 403.79 46.16 o -3 12 2 83.54 98.89 12.22 o -2 12 2 255.16 223.26 14.84 o -1 12 2 24.22 30.11 19.93 o 0 12 2 355.49 361.21 19.02 o 1 12 2 28.52 50.97 13.39 o 2 12 2 250.16 276.72 21.25 o 3 12 2 111.91 120.62 17.94 o 4 12 2 448.44 418.98 28.33 o 5 12 2 435.00 501.17 26.47 o 6 12 2 120.14 128.58 15.90 o 7 12 2 872.49 951.95 52.75 o 8 12 2 98.16 96.03 17.39 o 9 12 2 533.13 594.70 40.57 o -7 13 2 6173.69 7185.98 376.41 o -6 13 2 2435.03 2993.52 119.81 o -5 13 2 7565.21 8646.99 314.64 o -4 13 2 3036.83 3503.39 135.55 o -3 13 2 7508.23 7098.51 769.30 o -2 13 2 4802.08 4951.44 164.14 o -1 13 2 7007.00 6810.13 366.16 o 0 13 2 4861.31 4937.47 141.46 o 1 13 2 6856.72 7116.46 210.62 o 2 13 2 4876.07 4841.96 144.00 o 3 13 2 7374.36 7266.29 205.08 o 4 13 2 3040.25 3269.81 154.23 o 5 13 2 7537.02 7628.21 204.38 o 6 13 2 2453.67 2701.95 100.88 o 7 13 2 6156.26 6555.56 229.92 o -5 14 2 111.41 190.42 53.51 o -4 14 2 97.31 73.88 22.38 o -3 14 2 61.67 52.18 12.52 o -2 14 2 70.94 98.52 12.98 o -1 14 2 113.57 114.74 14.77 o 0 14 2 64.78 74.48 13.68 o 1 14 2 104.65 114.26 35.67 o 2 14 2 66.18 80.17 16.87 o 3 14 2 45.85 71.55 20.26 o 4 14 2 90.41 106.41 15.98 o 5 14 2 110.27 171.01 35.15 o 6 14 2 116.14 151.61 55.08 o -2 15 2 2329.46 2082.60 91.28 o -1 15 2 3878.17 3700.12 124.56 o 0 15 2 3231.42 3207.58 110.33 o 1 15 2 3864.77 3558.79 182.56 o 0 1 3 32635.41 30419.42 959.73 o 1 1 3 2383.24 2431.23 77.64 o -1 2 3 35054.73 30066.77 974.01 o 0 2 3 4254.23 4369.34 108.46 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