# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_I _shelx_title ' sk5m in Pn' _shelx_refln_list_code 4 _shelx_F_calc_maximum 153.50 _exptl_crystal_F_000 500.00 _reflns_d_resolution_high 0.8002 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' 'x+1/2, -y, z+1/2' _cell_length_a 9.8877 _cell_length_b 7.9766 _cell_length_c 12.5880 _cell_angle_alpha 90.000 _cell_angle_beta 95.506 _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 0 2 -15 10.85 5.30 20.92 o -1 2 -14 664.44 749.29 56.12 o 0 2 -14 923.75 889.86 63.04 o 1 2 -14 334.01 306.59 41.22 o -3 3 -14 663.86 660.63 63.28 o -2 3 -14 46.57 57.98 24.18 o -1 3 -14 314.37 289.79 43.90 o 0 3 -14 390.09 402.27 48.86 o 1 3 -14 1278.08 1445.65 86.33 o -1 4 -14 89.99 126.32 32.50 o 1 4 -14 605.69 559.11 60.56 o 2 4 -14 585.84 440.34 55.69 o -1 1 -13 435.61 404.71 41.49 o 0 1 -13 647.04 807.49 52.94 o -3 2 -13 2249.93 2239.08 109.16 o -2 2 -13 534.47 600.05 49.25 o -1 2 -13 574.42 579.53 49.61 o 0 2 -13 373.46 386.84 43.83 o 1 2 -13 936.98 973.49 64.85 o -4 3 -13 968.36 982.60 71.04 o -3 3 -13 238.34 268.58 42.62 o -2 3 -13 821.09 826.82 62.34 o -1 3 -13 371.32 330.34 44.57 o 0 3 -13 1568.12 1466.69 86.09 o 1 3 -13 1058.50 1062.30 71.04 o 2 3 -13 1118.12 1215.40 75.86 o -3 4 -13 129.93 143.17 35.85 o -2 4 -13 221.00 282.65 44.79 o -1 4 -13 1260.25 1254.60 80.30 o 0 4 -13 683.91 706.02 60.15 o 1 4 -13 1055.65 1056.92 73.65 o 2 4 -13 1119.24 1102.80 76.78 o -2 5 -13 387.15 398.83 54.92 o -1 5 -13 727.11 771.04 64.49 o 0 5 -13 1208.21 1340.81 87.32 o 1 5 -13 100.76 92.55 27.99 o 2 5 -13 400.59 400.90 53.49 o 0 0 -12 4285.15 4132.01 152.65 o -2 1 -12 467.43 516.30 42.40 o -1 1 -12 1655.73 1700.19 84.62 o 0 1 -12 295.12 299.89 35.39 o 1 1 -12 3377.91 3301.26 130.76 o -4 2 -12 2030.15 1974.67 101.71 o -3 2 -12 44.22 66.49 24.37 o -2 2 -12 3088.47 3005.73 129.55 o -1 2 -12 7.77 2.27 16.27 o 0 2 -12 663.12 783.98 54.60 o 1 2 -12 178.44 193.89 32.64 o -6 3 -12 1.63 30.66 22.56 o -5 3 -12 1485.83 1606.46 93.08 o -4 3 -12 112.24 108.92 30.86 o -3 3 -12 1052.50 1061.96 70.95 o -2 3 -12 158.22 150.96 31.82 o -1 3 -12 2071.07 1936.10 100.55 o 0 3 -12 404.11 389.69 46.19 o 1 3 -12 573.59 638.67 52.29 o 2 3 -12 693.76 703.44 56.10 o -5 4 -12 11.13 14.87 20.68 o -4 4 -12 855.72 884.51 69.21 o -3 4 -12 114.83 139.80 32.71 o -2 4 -12 739.19 792.61 62.73 o -1 4 -12 267.45 296.30 44.21 o 0 4 -12 1860.49 1853.61 100.89 o 1 4 -12 800.05 781.07 60.12 o 2 4 -12 628.37 603.16 53.08 o -4 5 -12 672.83 774.27 67.09 o -3 5 -12 523.56 578.04 62.68 o -2 5 -12 230.67 232.80 43.46 o -1 5 -12 742.36 755.78 63.16 o 0 5 -12 242.12 257.17 43.01 o 1 5 -12 745.15 799.31 64.70 o 2 5 -12 232.47 190.42 37.82 o 3 5 -12 1549.31 1404.74 90.14 o -1 6 -12 195.06 179.84 37.46 o 0 6 -12 382.07 404.85 54.84 o 1 6 -12 393.97 475.10 57.90 o 2 6 -12 838.85 834.75 70.22 o 3 6 -12 297.14 299.07 48.60 o -1 0 -11 4212.52 3952.72 142.33 o -4 1 -11 2322.46 2391.39 104.67 o -3 1 -11 193.27 212.94 31.87 o -2 1 -11 2092.71 2184.69 95.75 o -1 1 -11 418.86 366.52 36.81 o 0 1 -11 2674.25 2639.13 108.53 o 1 1 -11 763.16 727.69 48.43 o -6 2 -11 122.51 145.82 34.14 o -5 2 -11 1932.48 2054.03 100.62 o -4 2 -11 227.78 265.08 38.72 o -3 2 -11 2265.63 2221.70 105.37 o -2 2 -11 119.73 149.49 29.75 o -1 2 -11 1772.74 1768.85 86.86 o 0 2 -11 32.15 36.84 19.04 o 1 2 -11 1212.97 1213.86 68.63 o 2 2 -11 286.03 269.30 35.90 o -7 3 -11 284.22 390.44 54.05 o -6 3 -11 1274.47 1252.09 83.19 o -5 3 -11 26.18 41.17 22.73 o -4 3 -11 424.61 448.39 50.50 o -3 3 -11 86.57 128.59 30.78 o -2 3 -11 3255.23 3373.75 143.56 o -1 3 -11 569.30 628.44 50.65 o 0 3 -11 2454.78 2525.47 111.74 o 1 3 -11 61.80 28.61 19.55 o 2 3 -11 990.01 924.50 61.59 o -6 4 -11 484.89 535.85 60.99 o -5 4 -11 1133.32 1081.46 77.14 o -4 4 -11 205.33 199.94 38.52 o -3 4 -11 1630.58 1624.18 90.93 o -2 4 -11 843.35 847.41 64.17 o -1 4 -11 1510.62 1495.55 85.68 o 0 4 -11 276.94 313.70 43.15 o 1 4 -11 2581.61 2631.37 123.26 o 2 4 -11 10.28 0.00 16.95 o 3 4 -11 983.45 1001.74 68.17 o -5 5 -11 975.16 900.23 73.55 o -4 5 -11 1811.78 1921.81 109.06 o -3 5 -11 606.04 596.74 62.46 o -2 5 -11 389.79 436.50 53.81 o -1 5 -11 123.25 114.77 30.54 o 0 5 -11 971.04 967.87 69.45 o 1 5 -11 98.23 117.96 31.99 o 2 5 -11 1441.44 1257.90 82.47 o 3 5 -11 780.55 664.05 63.91 o -3 6 -11 649.12 665.95 69.38 o -2 6 -11 109.22 121.91 34.42 o -1 6 -11 953.61 999.43 74.92 o 0 6 -11 326.11 320.21 47.90 o 1 6 -11 365.65 328.29 50.75 o 2 6 -11 903.44 855.63 69.72 o 3 6 -11 634.91 523.82 62.27 o 0 7 -11 134.47 123.09 33.87 o 1 7 -11 619.60 614.78 66.61 o 2 7 -11 70.47 85.48 31.24 o -2 0 -10 5637.86 5645.20 185.96 o 0 0 -10 1374.34 1388.68 64.90 o -5 1 -10 959.69 1002.03 62.24 o -4 1 -10 452.48 548.34 42.89 o -3 1 -10 2325.62 2264.61 97.13 o -2 1 -10 46.78 56.65 19.98 o -1 1 -10 760.72 709.13 46.04 o 0 1 -10 995.63 996.97 55.57 o 1 1 -10 6628.07 6509.56 218.02 o -7 2 -10 51.16 55.66 26.04 o -6 2 -10 2304.57 2312.08 109.13 o -5 2 -10 502.23 507.57 49.59 o -4 2 -10 909.00 833.50 57.50 o -3 2 -10 114.69 119.02 27.00 o -2 2 -10 710.23 778.73 53.40 o -1 2 -10 552.18 524.91 43.44 o 0 2 -10 5294.61 5388.99 185.50 o 1 2 -10 507.73 527.97 42.79 o 2 2 -10 3619.16 3450.62 134.61 o -7 3 -10 816.36 827.69 67.21 o -6 3 -10 402.63 445.45 51.81 o -5 3 -10 1290.51 1238.54 78.47 o -4 3 -10 359.88 394.15 46.29 o -3 3 -10 1737.12 1738.31 91.34 o -2 3 -10 993.27 1127.48 68.37 o -1 3 -10 4142.77 4203.41 159.81 o 0 3 -10 702.38 669.81 51.61 o 1 3 -10 515.14 537.37 45.42 o 2 3 -10 268.34 309.27 38.57 o -7 4 -10 531.40 519.65 61.09 o -6 4 -10 404.46 409.87 53.28 o -5 4 -10 342.37 367.27 50.09 o -4 4 -10 1344.51 1288.69 81.24 o -3 4 -10 628.28 610.15 58.17 o -2 4 -10 2571.67 2764.06 123.36 o -1 4 -10 940.21 936.46 65.28 o 0 4 -10 1823.03 1802.02 93.80 o 1 4 -10 35.17 19.74 18.49 o 2 4 -10 2094.82 2141.52 104.74 o 3 4 -10 350.52 298.49 41.87 o -6 5 -10 980.32 1057.33 80.20 o -5 5 -10 746.83 797.27 68.49 o -4 5 -10 930.27 1025.70 75.50 o -3 5 -10 701.83 775.14 63.62 o -2 5 -10 245.63 236.97 41.80 o -1 5 -10 1017.94 993.16 69.91 o 0 5 -10 333.57 279.74 43.06 o 1 5 -10 2340.08 2542.92 119.64 o 2 5 -10 724.06 690.42 57.62 o 3 5 -10 1093.89 1121.50 74.37 o -5 6 -10 819.89 873.66 73.21 o -4 6 -10 566.26 592.57 64.58 o -3 6 -10 918.66 888.32 69.91 o -2 6 -10 1245.27 1337.12 85.48 o -1 6 -10 167.44 152.67 37.75 o 0 6 -10 328.51 350.20 49.06 o 1 6 -10 677.38 675.48 65.86 o 2 6 -10 351.72 299.22 47.51 o 3 6 -10 579.46 569.89 59.86 o -3 7 -10 548.92 479.22 62.00 o -2 7 -10 972.44 1027.05 78.81 o -1 7 -10 692.21 731.16 71.21 o 0 7 -10 595.88 532.43 60.82 o 1 7 -10 131.01 146.88 38.33 o 2 7 -10 180.02 176.17 40.62 o 3 7 -10 348.18 379.56 55.06 o -3 0 -9 5791.68 5640.28 189.26 o -1 0 -9 2533.57 2426.03 90.04 o 1 0 -9 2042.65 1983.47 81.36 o -6 1 -9 1617.48 1738.50 86.95 o -5 1 -9 93.82 102.94 25.02 o -4 1 -9 1068.16 959.14 58.80 o -3 1 -9 1161.77 1002.63 57.47 o -2 1 -9 1718.33 1602.37 76.35 o -1 1 -9 863.76 792.77 31.31 o 0 1 -9 3186.86 3063.95 116.41 o 1 1 -9 428.14 488.38 35.65 o -9 2 -9 1117.67 1142.64 41.61 o -8 2 -9 126.60 121.23 32.88 o -7 2 -9 1258.16 1191.66 76.97 o -6 2 -9 930.58 989.95 66.15 o -5 2 -9 2764.20 2804.17 120.66 o -4 2 -9 173.81 159.66 30.16 o -3 2 -9 166.48 140.04 28.49 o -2 2 -9 567.11 538.98 43.51 o -1 2 -9 1716.75 1780.44 85.60 o 0 2 -9 712.35 678.18 46.24 o 1 2 -9 5084.54 4766.04 168.17 o 2 2 -9 114.44 86.88 21.33 o -8 3 -9 1429.04 1691.34 98.55 o -7 3 -9 3.24 -16.49 16.49 o -6 3 -9 831.64 733.98 60.36 o -5 3 -9 1165.84 1226.39 74.39 o -4 3 -9 1385.22 1439.02 81.02 o -3 3 -9 354.38 318.09 40.16 o -2 3 -9 1196.85 1131.56 68.46 o -1 3 -9 2179.04 2207.67 99.88 o 0 3 -9 1247.08 1168.34 68.15 o 1 3 -9 1519.36 1569.51 79.87 o 2 3 -9 2772.41 2904.58 119.14 o 3 3 -9 309.81 312.57 37.85 o -8 4 -9 188.59 208.44 18.19 o -7 4 -9 715.70 749.39 64.68 o -6 4 -9 154.98 143.10 34.57 o -5 4 -9 512.54 499.23 53.98 o -4 4 -9 706.75 747.17 58.94 o -3 4 -9 2099.40 2114.88 103.25 o -2 4 -9 1907.37 1827.74 95.75 o -1 4 -9 3698.00 3848.82 150.14 o 0 4 -9 486.43 526.64 46.36 o 1 4 -9 1464.41 1580.02 84.06 o 2 4 -9 972.01 913.65 62.34 o 3 4 -9 1876.67 1831.50 93.58 o -7 5 -9 1495.79 1602.22 45.45 o -6 5 -9 769.40 790.64 67.02 o -5 5 -9 700.24 741.07 63.93 o -4 5 -9 630.67 668.65 64.15 o -3 5 -9 489.92 505.31 55.01 o -2 5 -9 2469.62 2516.86 118.37 o -1 5 -9 460.77 491.13 52.00 o 0 5 -9 2099.00 2193.88 108.94 o 1 5 -9 460.75 428.07 48.70 o 2 5 -9 2175.80 2012.30 103.52 o 3 5 -9 873.53 874.46 63.69 o -6 6 -9 558.30 573.63 28.40 o -5 6 -9 1006.84 1047.01 79.26 o -4 6 -9 563.92 589.17 62.58 o -3 6 -9 1596.39 1664.20 98.45 o -2 6 -9 918.01 1006.20 73.12 o -1 6 -9 551.42 523.39 57.54 o 0 6 -9 815.61 691.51 60.70 o 1 6 -9 987.85 926.84 67.52 o 2 6 -9 805.79 705.92 59.95 o 3 6 -9 1689.62 1647.20 94.86 o -4 7 -9 1254.15 1287.90 39.64 o -3 7 -9 1724.70 1794.06 105.08 o -2 7 -9 314.68 296.71 49.83 o -1 7 -9 1103.68 1125.65 81.65 o 0 7 -9 667.09 721.38 67.16 o 1 7 -9 1266.70 1179.14 82.13 o 2 7 -9 767.61 776.61 65.67 o 3 7 -9 550.64 524.13 59.50 o -1 8 -9 1289.86 1369.83 91.32 o 0 8 -9 1344.91 1324.82 89.27 o 1 8 -9 490.46 553.33 63.96 o 2 8 -9 284.61 238.56 45.10 o -6 0 -8 3249.33 3306.10 129.45 o -4 0 -8 5862.36 5564.25 181.98 o -2 0 -8 3471.62 3371.24 118.34 o 0 0 -8 191.33 196.64 21.89 o -9 1 -8 1694.78 1858.26 52.20 o -8 1 -8 173.79 211.32 37.41 o -7 1 -8 2284.13 2414.89 107.78 o -6 1 -8 433.74 419.34 42.86 o -5 1 -8 2108.18 2010.28 93.22 o -4 1 -8 71.35 87.97 22.44 o -3 1 -8 2668.06 2534.49 69.26 o -2 1 -8 536.49 539.69 24.00 o -1 1 -8 2740.90 2665.14 68.22 o 0 1 -8 1415.55 1407.27 41.58 o 1 1 -8 2009.73 2133.49 83.05 o 2 1 -8 1547.18 1617.96 70.18 o -9 2 -8 159.47 161.97 16.06 o -8 2 -8 2126.65 2249.69 112.19 o -7 2 -8 211.93 179.50 35.82 o -6 2 -8 1684.43 1807.83 91.51 o -5 2 -8 177.66 194.71 32.71 o -4 2 -8 2062.20 2009.03 94.04 o -3 2 -8 83.55 103.85 24.18 o -2 2 -8 608.18 664.99 44.86 o -1 2 -8 2039.58 2146.65 88.59 o 0 2 -8 4620.81 4712.12 163.28 o 1 2 -8 296.87 296.06 31.68 o 2 2 -8 4085.79 3908.25 138.49 o -9 3 -8 1290.19 1457.32 42.63 o -8 3 -8 137.69 126.59 14.54 o -7 3 -8 766.28 748.55 61.67 o -6 3 -8 116.48 143.39 31.58 o -5 3 -8 2195.04 2238.07 106.24 o -4 3 -8 1210.09 1156.36 68.58 o -3 3 -8 2828.27 2695.83 115.23 o -2 3 -8 1543.65 1438.75 75.91 o -1 3 -8 719.54 666.00 48.91 o 0 3 -8 1079.21 1020.93 60.65 o 1 3 -8 3725.50 3677.71 139.97 o 2 3 -8 473.66 437.61 38.60 o 3 3 -8 3171.49 3224.55 125.24 o -8 4 -8 492.49 532.55 26.72 o -7 4 -8 18.32 38.96 25.24 o -6 4 -8 1912.04 2032.60 104.26 o -5 4 -8 503.21 469.48 51.81 o -4 4 -8 1036.46 1065.46 69.28 o -3 4 -8 2362.01 2202.12 107.90 o -2 4 -8 3748.49 3668.98 148.64 o -1 4 -8 127.33 165.78 31.24 o 0 4 -8 1173.29 1222.42 70.87 o 1 4 -8 2305.54 2322.61 104.60 o 2 4 -8 884.44 927.18 60.15 o 3 4 -8 1022.56 934.41 60.10 o -8 5 -8 258.47 279.37 23.76 o -7 5 -8 1031.91 1055.66 49.47 o -6 5 -8 523.76 614.94 62.22 o -5 5 -8 1243.93 1372.60 83.22 o -4 5 -8 70.30 91.92 28.81 o -3 5 -8 1077.12 1030.11 73.31 o -2 5 -8 1163.07 1109.11 72.08 o -1 5 -8 3926.37 3929.12 160.29 o 0 5 -8 2176.66 2188.82 104.82 o 1 5 -8 765.44 692.81 55.04 o 2 5 -8 1643.82 1617.72 87.63 o 3 5 -8 1602.06 1585.97 87.00 o -6 6 -8 493.16 486.89 27.10 o -5 6 -8 269.96 269.60 20.92 o -4 6 -8 732.78 692.91 66.80 o -3 6 -8 293.62 297.75 45.37 o -2 6 -8 1171.45 1223.81 79.53 o -1 6 -8 1456.89 1429.54 86.57 o 0 6 -8 1254.51 1272.20 78.93 o 1 6 -8 751.76 557.26 55.78 o 2 6 -8 4164.20 4290.05 172.73 o 3 6 -8 1974.73 1955.03 103.54 o -5 7 -8 779.65 822.81 31.98 o -4 7 -8 2395.94 2377.32 56.32 o -3 7 -8 483.74 433.30 58.29 o -2 7 -8 376.35 395.60 53.18 o -1 7 -8 667.42 725.52 63.28 o 0 7 -8 898.45 926.17 69.67 o 1 7 -8 1708.76 1751.37 97.92 o 2 7 -8 867.08 814.48 65.57 o 3 7 -8 1151.42 1099.64 77.53 o -3 8 -8 792.09 845.79 31.64 o -2 8 -8 1218.81 1293.68 88.76 o -1 8 -8 913.03 898.20 73.04 o 0 8 -8 989.45 897.29 72.20 o 1 8 -8 844.88 780.66 67.09 o 2 8 -8 27.38 57.23 28.23 o 3 8 -8 229.51 270.29 47.18 o -7 0 -7 1293.23 1269.28 69.55 o -5 0 -7 7979.48 7679.30 245.92 o -3 0 -7 4559.11 4452.97 148.43 o -1 0 -7 9237.21 9032.57 281.11 o 1 0 -7 3849.63 3953.37 130.97 o -9 1 -7 51.65 72.10 16.28 o -8 1 -7 1531.79 1532.07 85.17 o -7 1 -7 1163.75 1177.24 69.16 o -6 1 -7 2871.34 2847.18 116.58 o -5 1 -7 94.58 66.99 21.58 o -4 1 -7 4582.06 4316.71 105.54 o -3 1 -7 557.32 539.08 24.13 o -2 1 -7 5840.79 5818.83 131.98 o -1 1 -7 85.90 88.60 13.05 o 0 1 -7 7069.22 7070.59 152.67 o 1 1 -7 3109.71 3139.91 110.46 o 2 1 -7 1116.53 1128.81 54.29 o -10 2 -7 2.24 5.66 8.99 o -9 2 -7 2901.64 2980.36 63.20 o -8 2 -7 169.65 144.75 14.03 o -7 2 -7 2691.19 2593.45 117.83 o -6 2 -7 21.22 16.56 18.76 o -5 2 -7 2307.98 2272.03 102.41 o -4 2 -7 59.21 39.13 18.71 o -3 2 -7 4369.45 4248.32 150.69 o -2 2 -7 667.20 664.92 45.39 o -1 2 -7 3065.25 3107.58 114.07 o 0 2 -7 2630.24 2656.97 103.18 o 1 2 -7 4635.73 4589.36 162.75 o 2 2 -7 124.53 146.62 22.71 o -9 3 -7 102.00 117.90 23.87 o -8 3 -7 1560.54 1553.28 41.50 o -7 3 -7 171.39 180.78 35.68 o -6 3 -7 2518.55 2542.56 116.03 o -5 3 -7 9.66 16.87 18.85 o -4 3 -7 2622.78 2571.03 110.70 o -3 3 -7 1582.02 1406.98 74.61 o -2 3 -7 1143.86 1080.23 62.12 o -1 3 -7 549.16 498.53 39.95 o 0 3 -7 2886.75 3088.75 121.79 o 1 3 -7 515.74 538.38 39.99 o 2 3 -7 3826.61 3075.18 128.97 o 3 3 -7 1373.44 1232.25 64.25 o -9 4 -7 275.86 258.05 20.26 o -8 4 -7 83.47 69.59 12.26 o -7 4 -7 1576.18 1623.89 62.92 o -6 4 -7 404.52 407.82 49.27 o -5 4 -7 2367.45 2332.35 111.23 o -4 4 -7 659.89 661.52 52.94 o -3 4 -7 1509.04 1419.83 78.32 o -2 4 -7 221.36 215.06 34.40 o -1 4 -7 2516.71 2649.36 109.59 o 0 4 -7 433.22 416.23 42.21 o 1 4 -7 573.83 579.68 46.04 o 2 4 -7 3008.41 2942.67 119.76 o 3 4 -7 1412.53 1449.60 75.36 o -8 5 -7 400.48 390.00 23.61 o -7 5 -7 519.16 580.52 26.90 o -6 5 -7 932.92 895.68 30.62 o -5 5 -7 223.12 209.03 38.02 o -4 5 -7 491.78 565.48 55.01 o -3 5 -7 78.49 76.90 25.38 o -2 5 -7 3272.56 3129.57 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