# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_1 _shelx_title ' johna in Pn' _shelx_refln_list_code 4 _shelx_F_calc_maximum 184.94 _exptl_crystal_F_000 420.00 _reflns_d_resolution_high 0.7677 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' 'x+1/2, -y, z+1/2' _cell_length_a 6.4724 _cell_length_b 13.1562 _cell_length_c 8.5977 _cell_angle_alpha 90.000 _cell_angle_beta 97.157 _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 0 -11 1352.82 1479.40 193.75 o 0 1 -11 925.44 1140.57 99.39 o 1 1 -11 6.34 14.58 32.55 o 2 1 -11 955.65 1023.13 92.98 o 1 2 -11 984.78 1097.64 133.62 o 2 2 -11 47.35 64.45 34.76 o -2 0 -10 1055.25 1215.32 142.09 o 0 0 -10 1761.14 2103.23 250.81 o 2 0 -10 964.09 870.19 113.04 o 4 0 -10 1057.18 1213.98 146.89 o -2 1 -10 33.51 30.70 26.98 o -1 1 -10 1281.63 1464.39 121.25 o 0 1 -10 33.06 29.79 25.21 o 1 1 -10 1726.40 1914.79 155.72 o 2 1 -10 7.38 32.41 27.99 o 3 1 -10 921.96 913.57 82.43 o 4 1 -10 13.70 73.45 37.52 o -2 2 -10 850.15 999.46 82.88 o -1 2 -10 154.18 207.27 33.07 o 0 2 -10 1360.94 1465.77 123.99 o 1 2 -10 57.07 56.46 27.78 o 2 2 -10 1293.74 1414.40 117.65 o 3 2 -10 12.47 52.33 40.25 o 4 2 -10 1200.82 1296.04 106.61 o -2 3 -10 87.75 114.11 28.83 o -1 3 -10 797.49 809.35 76.25 o 0 3 -10 89.78 100.31 29.30 o 1 3 -10 1311.77 1432.90 113.76 o 2 3 -10 25.08 -9.30 29.67 o 3 3 -10 1691.26 1907.89 150.30 o 4 3 -10 14.42 26.56 33.69 o -2 4 -10 614.20 607.14 63.35 o -1 4 -10 80.57 70.76 26.88 o 0 4 -10 722.51 752.52 67.60 o 1 4 -10 30.81 50.53 28.44 o 2 4 -10 1799.82 2058.33 156.27 o 3 4 -10 29.49 58.25 47.51 o 4 4 -10 1219.00 1344.27 156.92 o -1 5 -10 641.98 567.22 59.88 o 0 5 -10 66.50 57.55 27.22 o 1 5 -10 892.50 840.02 74.38 o 2 5 -10 83.77 75.01 27.79 o 3 5 -10 1754.86 1894.33 277.14 o -1 6 -10 25.56 47.10 35.90 o 0 6 -10 721.82 716.55 121.62 o 1 6 -10 176.51 186.41 48.93 o 2 6 -10 1176.68 1193.07 198.50 o 3 6 -10 77.84 102.78 28.47 o 0 7 -10 92.56 72.36 30.16 o 1 7 -10 747.14 710.02 68.75 o 2 7 -10 181.81 165.62 26.33 o -3 0 -9 1160.52 1287.73 152.29 o -1 0 -9 1721.97 1993.09 216.23 o 1 0 -9 2304.11 2259.42 260.11 o 3 0 -9 1994.98 2191.59 259.24 o 5 0 -9 1717.44 2084.69 235.90 o -4 1 -9 458.46 455.25 47.72 o -3 1 -9 2.26 -18.21 23.97 o -2 1 -9 1703.60 1865.34 152.85 o -1 1 -9 2.09 -12.55 21.75 o 0 1 -9 2169.18 2337.81 179.03 o 1 1 -9 1.81 7.00 38.82 o 2 1 -9 1793.73 1826.53 152.90 o 3 1 -9 94.38 111.02 39.94 o 4 1 -9 2277.48 2559.41 204.00 o 5 1 -9 18.93 21.66 46.60 o -4 2 -9 44.56 52.22 41.28 o -3 2 -9 968.99 1046.92 87.86 o -2 2 -9 20.44 41.04 22.57 o -1 2 -9 1695.57 1823.72 151.15 o 0 2 -9 69.18 53.27 23.75 o 1 2 -9 1973.75 2012.84 168.30 o 2 2 -9 351.85 424.09 49.99 o 3 2 -9 1930.35 1895.59 160.03 o 4 2 -9 3.92 -9.93 28.09 o 5 2 -9 1395.35 1614.58 179.01 o -3 3 -9 19.65 20.67 23.95 o -2 3 -9 1045.75 1018.20 84.93 o -1 3 -9 1.02 2.40 22.97 o 0 3 -9 1951.06 1871.35 164.02 o 1 3 -9 89.54 76.53 25.99 o 2 3 -9 2105.99 2162.85 173.67 o 3 3 -9 186.06 218.90 31.49 o 4 3 -9 1368.18 1310.20 107.49 o 5 3 -9 9.39 43.00 48.63 o -3 4 -9 764.14 793.15 67.90 o -2 4 -9 9.87 25.38 24.19 o -1 4 -9 1321.89 1378.56 109.23 o 0 4 -9 70.05 96.68 26.05 o 1 4 -9 1905.51 1940.67 236.57 o 2 4 -9 285.96 295.43 38.02 o 3 4 -9 1708.46 1673.37 133.40 o 4 4 -9 13.61 46.47 36.92 o 5 4 -9 1350.49 1696.34 182.03 o -3 5 -9 14.01 -15.52 24.08 o -2 5 -9 837.92 851.64 69.88 o -1 5 -9 89.81 90.84 24.48 o 0 5 -9 1661.02 1644.64 158.47 o 1 5 -9 225.20 180.35 29.34 o 2 5 -9 2177.93 2061.82 174.73 o 3 5 -9 57.23 39.01 25.79 o 4 5 -9 1171.68 1159.24 134.18 o 5 5 -9 44.55 82.68 30.50 o -3 6 -9 752.48 754.38 100.20 o -2 6 -9 126.09 130.98 28.29 o -1 6 -9 1235.46 1120.35 107.27 o 0 6 -9 277.23 251.02 37.41 o 1 6 -9 1459.84 1295.67 134.85 o 2 6 -9 36.83 14.63 23.44 o 3 6 -9 1842.33 1870.18 155.89 o 4 6 -9 135.61 137.74 28.73 o -2 7 -9 895.55 792.38 120.87 o -1 7 -9 234.98 182.82 32.10 o 0 7 -9 1169.92 1091.25 141.81 o 1 7 -9 166.29 156.37 27.61 o 2 7 -9 1602.92 1558.72 110.51 o 3 7 -9 13.90 16.34 22.57 o 4 7 -9 1279.66 1443.52 158.95 o -2 8 -9 265.61 257.04 51.79 o -1 8 -9 943.23 871.68 102.67 o 0 8 -9 181.68 175.43 24.12 o 1 8 -9 1289.35 1200.75 114.92 o 2 8 -9 12.82 11.95 19.46 o 3 8 -9 1312.77 1357.01 216.06 o -1 9 -9 204.16 238.46 36.19 o 0 9 -9 1023.97 950.19 68.72 o 1 9 -9 108.77 86.88 21.09 o 2 9 -9 905.74 871.74 85.45 o 3 9 -9 163.01 164.78 30.95 o 1 10 -9 1159.28 1140.73 83.43 o -4 0 -8 1229.74 1462.80 153.20 o -2 0 -8 2482.71 2561.37 293.82 o 0 0 -8 2246.46 2282.07 223.45 o 2 0 -8 3253.43 3200.32 342.02 o 4 0 -8 4535.85 4862.11 564.00 o -5 1 -8 547.61 553.71 75.65 o -4 1 -8 45.56 38.02 25.48 o -3 1 -8 2165.89 2405.48 184.14 o -2 1 -8 27.24 20.22 19.47 o -1 1 -8 1833.26 1894.80 148.65 o 0 1 -8 20.35 4.95 19.78 o 1 1 -8 3155.99 3167.01 239.19 o 2 1 -8 331.50 396.08 39.72 o 3 1 -8 3726.16 3879.13 305.07 o 4 1 -8 31.71 70.86 25.35 o 5 1 -8 1940.64 2014.44 227.73 o 6 1 -8 39.21 78.16 46.99 o -4 2 -8 996.61 1059.70 101.41 o -3 2 -8 60.45 57.77 23.73 o -2 2 -8 2191.35 2276.89 189.10 o -1 2 -8 96.11 80.63 22.51 o 0 2 -8 2633.57 2688.92 212.59 o 1 2 -8 227.32 231.14 29.59 o 2 2 -8 3000.59 2827.47 228.40 o 3 2 -8 343.92 409.66 39.31 o 4 2 -8 2690.13 2654.99 222.43 o 5 2 -8 85.12 139.84 46.21 o 6 2 -8 1310.17 1420.40 190.98 o -4 3 -8 147.44 111.57 34.45 o -3 3 -8 1012.19 1090.45 88.26 o -2 3 -8 28.15 9.65 19.66 o -1 3 -8 3336.74 3572.84 281.49 o 0 3 -8 48.83 28.76 20.01 o 1 3 -8 3003.95 2824.93 242.49 o 2 3 -8 722.28 718.49 61.27 o 3 3 -8 1971.83 1753.85 141.32 o 4 3 -8 29.57 48.90 29.59 o 5 3 -8 1848.97 2312.11 239.44 o 6 3 -8 57.39 56.52 34.20 o -4 4 -8 697.18 716.64 86.11 o -3 4 -8 18.21 35.75 39.53 o -2 4 -8 1514.36 1495.60 112.52 o -1 4 -8 20.89 10.70 18.86 o 0 4 -8 4240.61 4363.13 434.75 o 1 4 -8 180.44 190.00 24.23 o 2 4 -8 2517.89 2388.07 186.99 o 3 4 -8 186.39 170.23 26.83 o 4 4 -8 1337.24 1492.68 146.80 o 5 4 -8 31.56 53.23 26.04 o 6 4 -8 1660.80 2461.84 211.11 o -4 5 -8 12.82 6.96 33.50 o -3 5 -8 674.54 793.24 89.66 o -2 5 -8 104.61 109.21 22.09 o -1 5 -8 3018.07 3059.65 245.03 o 0 5 -8 281.65 279.37 66.72 o 1 5 -8 2853.42 2505.12 245.08 o 2 5 -8 106.29 83.93 20.47 o 3 5 -8 1416.82 1490.44 115.11 o 4 5 -8 135.19 199.32 29.48 o 5 5 -8 1681.27 1924.01 232.78 o 6 5 -8 103.59 132.41 51.14 o -4 6 -8 734.92 754.03 100.81 o -3 6 -8 84.20 69.42 31.99 o -2 6 -8 1197.82 1171.72 99.96 o -1 6 -8 290.35 292.40 33.18 o 0 6 -8 2616.10 2454.95 209.86 o 1 6 -8 314.16 286.19 36.20 o 2 6 -8 2638.06 2643.42 204.68 o 3 6 -8 59.39 55.71 18.54 o 4 6 -8 1160.29 1074.44 141.31 o 5 6 -8 243.86 281.85 59.35 o -3 7 -8 1006.80 1044.44 127.39 o -2 7 -8 411.44 406.59 33.90 o -1 7 -8 1344.73 1312.72 85.33 o 0 7 -8 465.62 440.38 36.08 o 1 7 -8 2118.47 2052.97 123.69 o 2 7 -8 191.72 192.49 20.78 o 3 7 -8 2321.99 2033.85 288.42 o 4 7 -8 370.96 380.28 66.18 o 5 7 -8 1064.97 1153.89 159.43 o -3 8 -8 207.39 229.05 34.57 o -2 8 -8 1110.40 1142.18 96.41 o -1 8 -8 264.25 278.10 25.26 o 0 8 -8 1126.62 1047.95 62.38 o 1 8 -8 267.66 240.46 21.61 o 2 8 -8 2205.22 2189.67 126.32 o 3 8 -8 132.04 140.13 24.59 o 4 8 -8 1844.72 1816.48 169.55 o 5 8 -8 272.56 320.40 40.11 o -3 9 -8 1129.60 1295.94 119.39 o -2 9 -8 344.94 381.25 42.25 o -1 9 -8 561.69 501.67 40.63 o 0 9 -8 198.13 202.16 19.45 o 1 9 -8 1559.28 1651.80 93.47 o 2 9 -8 188.32 209.58 23.69 o 3 9 -8 2146.07 2188.58 196.45 o 4 9 -8 342.32 395.73 65.56 o -2 10 -8 1000.60 1111.59 108.96 o -1 10 -8 174.64 179.28 23.40 o 0 10 -8 882.80 921.61 54.44 o 1 10 -8 254.81 288.97 22.51 o 2 10 -8 1122.71 1039.61 102.49 o 3 10 -8 501.88 494.44 53.49 o -1 11 -8 763.39 844.57 76.20 o 0 11 -8 119.42 102.46 20.95 o 1 11 -8 934.90 997.59 69.51 o 2 11 -8 672.04 692.97 62.61 o -3 0 -7 3435.21 3841.40 377.38 o -1 0 -7 1559.89 1600.62 189.08 o 1 0 -7 5475.09 5369.09 592.40 o 3 0 -7 5464.44 4966.25 538.32 o 5 0 -7 1650.13 1554.45 185.15 o -5 1 -7 74.99 64.45 32.03 o -4 1 -7 1959.16 2078.03 211.21 o -3 1 -7 54.79 24.49 20.03 o -2 1 -7 3283.88 3770.45 278.89 o -1 1 -7 64.11 45.42 17.72 o 0 1 -7 3031.25 3019.41 232.89 o 1 1 -7 142.08 136.37 21.46 o 2 1 -7 4499.23 4004.14 335.37 o 3 1 -7 35.12 52.14 18.30 o 4 1 -7 4008.61 4106.62 306.53 o 5 1 -7 78.07 67.00 38.34 o 6 1 -7 1343.53 1664.55 195.44 o -5 2 -7 924.92 962.74 123.98 o -4 2 -7 97.78 91.88 22.29 o -3 2 -7 2349.82 2467.38 178.36 o -2 2 -7 85.61 62.60 19.72 o -1 2 -7 3069.97 3004.08 236.73 o 0 2 -7 25.18 11.56 34.93 o 1 2 -7 4689.43 4373.87 349.61 o 2 2 -7 248.25 216.31 25.60 o 3 2 -7 4352.46 4217.70 396.36 o 4 2 -7 59.16 63.90 21.43 o 5 2 -7 2235.27 2686.29 215.88 o 6 2 -7 148.11 256.04 54.90 o -5 3 -7 152.43 192.19 38.91 o -4 3 -7 998.80 931.05 114.38 o -3 3 -7 98.74 90.88 19.78 o -2 3 -7 3191.16 3403.56 243.77 o -1 3 -7 348.96 383.12 36.86 o 0 3 -7 4810.53 4645.56 350.47 o 1 3 -7 365.01 424.54 73.83 o 2 3 -7 4009.74 3653.57 294.88 o 3 3 -7 138.62 102.24 21.39 o 4 3 -7 2909.82 2598.63 308.13 o 5 3 -7 289.99 315.48 55.81 o 6 3 -7 2023.71 2533.66 328.79 o -5 4 -7 636.22 641.68 81.70 o -4 4 -7 73.34 75.26 22.38 o -3 4 -7 968.33 986.99 107.85 o -2 4 -7 72.29 73.01 15.69 o -1 4 -7 6198.59 6334.82 392.02 o 0 4 -7 96.87 104.21 14.32 o 1 4 -7 3977.08 3903.30 243.84 o 2 4 -7 109.23 81.97 12.77 o 3 4 -7 2696.07 2714.62 182.40 o 4 4 -7 147.35 143.79 22.08 o 5 4 -7 2789.46 3049.41 261.65 o 6 4 -7 86.46 106.04 45.26 o -5 5 -7 19.13 -6.77 22.63 o -4 5 -7 797.78 863.83 82.62 o -3 5 -7 186.46 189.31 20.70 o -2 5 -7 2162.27 2118.72 135.50 o -1 5 -7 222.14 219.25 30.92 o 0 5 -7 5377.97 5186.01 402.66 o 1 5 -7 136.82 114.52 16.24 o 2 5 -7 3226.04 3416.51 208.02 o 3 5 -7 169.80 165.73 21.45 o 4 5 -7 1934.66 1831.72 167.05 o 5 5 -7 134.90 134.32 26.27 o 6 5 -7 1909.78 2335.12 205.46 o -5 6 -7 664.58 793.96 66.17 o -4 6 -7 19.31 14.49 21.79 o -3 6 -7 1006.66 1046.70 98.20 o -2 6 -7 265.14 244.37 23.99 o -1 6 -7 3657.61 3838.46 248.95 o 0 6 -7 208.87 176.88 18.67 o 1 6 -7 3324.39 3165.50 199.40 o 2 6 -7 345.85 334.95 30.53 o 3 6 -7 2096.26 1973.39 142.88 o 4 6 -7 287.06 281.95 32.67 o 5 6 -7 2037.62 2225.59 195.13 o 6 6 -7 30.61 35.73 24.58 o -4 7 -7 1105.19 1243.07 111.35 o -3 7 -7 400.08 452.39 45.15 o -2 7 -7 1534.51 1534.81 109.79 o -1 7 -7 126.12 134.96 16.58 o 0 7 -7 2652.23 2493.67 161.74 o 1 7 -7 816.26 814.79 53.05 o 2 7 -7 3117.89 2932.57 211.82 o 3 7 -7 381.10 354.19 37.35 o 4 7 -7 1509.27 1452.32 132.49 o 5 7 -7 53.66 26.87 31.34 o 6 7 -7 1248.12 1507.46 137.17 o -4 8 -7 111.49 130.57 27.27 o -3 8 -7 1619.23 1780.18 160.72 o -2 8 -7 235.08 250.55 23.53 o -1 8 -7 1111.46 1002.95 70.19 o 0 8 -7 503.19 501.46 31.76 o 1 8 -7 2621.04 2508.64 148.91 o 2 8 -7 637.74 640.69 52.57 o 3 8 -7 2502.82 2275.73 215.57 o 4 8 -7 351.22 392.56 42.31 o 5 8 -7 1223.21 1282.26 117.59 o -4 9 -7 1061.83 1182.45 108.86 o -3 9 -7 240.23 263.06 44.16 o -2 9 -7 1241.04 1330.68 123.97 o -1 9 -7 180.17 167.14 17.95 o 0 9 -7 1188.32 1181.50 68.11 o 1 9 -7 804.63 865.31 63.72 o 2 9 -7 2124.38 2022.48 182.51 o 3 9 -7 443.70 430.76 48.45 o 4 9 -7 2413.54 2661.05 229.26 o 5 9 -7 130.61 126.75 27.33 o -3 10 -7 1606.04 1832.90 182.27 o -2 10 -7 229.30 225.20 30.12 o -1 10 -7 716.27 693.12 53.96 o 0 10 -7 370.16 372.08 31.28 o 1 10 -7 1513.49 1533.83 106.03 o 2 10 -7 651.30 653.44 59.15 o 3 10 -7 2585.51 2736.85 239.85 o 4 10 -7 195.93 168.31 31.25 o -3 11 -7 214.89 264.13 52.31 o -2 11 -7 1250.74 1343.05 127.60 o -1 11 -7 525.42 594.33 56.66 o 0 11 -7 905.03 939.27 61.83 o 1 11 -7 380.94 362.13 37.28 o 2 11 -7 1461.60 1430.97 125.01 o 3 11 -7 318.96 306.58 37.78 o 4 11 -7 1740.35 1765.06 157.44 o -2 12 -7 352.79 386.95 48.01 o -1 12 -7 1160.09 1244.89 110.79 o 0 12 -7 386.79 380.84 34.10 o 1 12 -7 973.19 1033.63 92.51 o 2 12 -7 345.21 360.66 37.42 o 3 12 -7 1203.17 1152.79 107.60 o 0 13 -7 1124.31 1268.82 107.02 o 1 13 -7 257.73 276.32 79.24 o 2 13 -7 891.45 876.84 82.25 o -4 0 -6 1605.49 1546.40 124.02 o -2 0 -6 3716.38 3339.81 270.76 o 0 0 -6 10941.60 11527.53 1159.13 o 2 0 -6 5772.06 5028.06 562.75 o 4 0 -6 3897.59 3789.61 392.43 o 6 0 -6 2333.99 2642.64 338.87 o -6 1 -6 1.67 31.90 34.67 o -5 1 -6 1570.53 1590.67 136.89 o -4 1 -6 43.94 12.50 17.33 o -3 1 -6 3008.42 3331.18 188.59 o -2 1 -6 144.66 148.69 15.14 o -1 1 -6 4480.25 4257.05 276.82 o 0 1 -6 86.18 91.66 16.25 o 1 1 -6 10059.72 9128.02 613.72 o 2 1 -6 49.58 43.00 9.21 o 3 1 -6 5215.09 4662.11 282.90 o 4 1 -6 31.65 36.84 10.01 o 6 1 -6 158.27 247.44 45.35 o 7 1 -6 2188.26 1429.52 268.36 o -6 2 -6 871.10 1003.33 133.66 o -5 2 -6 0.98 -19.84 19.84 o -4 2 -6 1735.71 1848.23 134.21 o -3 2 -6 62.02 61.45 14.89 o -2 2 -6 3840.38 3797.05 218.62 o -1 2 -6 882.09 906.37 56.82 o 0 2 -6 6561.16 6239.55 399.78 o 1 2 -6 19.79 31.13 8.84 o 2 2 -6 6221.43 5773.71 370.95 o 3 2 -6 597.22 549.49 39.82 o 4 2 -6 3683.76 3529.06 244.75 o 5 2 -6 826.15 876.97 67.43 o 6 2 -6 2122.18 2557.30 292.87 o -6 3 -6 0.94 -9.37 22.61 o -5 3 -6 1111.15 1292.86 102.20 o -4 3 -6 100.99 112.55 18.66 o -3 3 -6 3282.02 3776.61 270.75 o -2 3 -6 263.44 267.56 21.78 o -1 3 -6 4914.17 4635.33 290.46 o 0 3 -6 175.85 161.25 14.96 o 1 3 -6 5036.88 4508.27 287.61 o 2 3 -6 85.72 82.28 11.90 o 3 3 -6 5620.46 4844.08 479.94 o 4 3 -6 85.22 103.35 13.47 o 5 3 -6 3168.08 3280.93 241.89 o 6 3 -6 327.50 367.03 36.83 o -6 4 -6 409.03 419.09 45.03 o -5 4 -6 12.79 4.54 19.87 o -4 4 -6 2072.37 2187.20 184.50 o -3 4 -6 75.20 55.22 15.02 o -2 4 -6 4173.24 4191.12 278.34 o -1 4 -6 700.30 675.48 55.34 o 0 4 -6 3380.49 3104.52 199.57 o 1 4 -6 25.15 32.56 9.23 o 2 4 -6 6029.92 5183.23 414.46 o 3 4 -6 253.17 221.25 27.22 o 4 4 -6 4302.60 4089.01 368.32 o 5 4 -6 410.97 444.90 39.24 o 6 4 -6 1589.39 1723.76 129.78 o 7 4 -6 26.62 33.36 24.64 o -6 5 -6 22.54 37.88 24.08 o -5 5 -6 971.05 1057.47 81.98 o -4 5 -6 220.73 241.61 28.46 o -3 5 -6 2655.83 2767.56 201.36 o -2 5 -6 411.19 383.56 30.51 o -1 5 -6 5265.86 4993.23 316.78 o 0 5 -6 64.61 55.27 11.13 o 1 5 -6 3751.08 3558.45 210.07 o 2 5 -6 284.09 269.09 24.85 o 3 5 -6 5643.44 5266.59 428.82 o 4 5 -6 530.51 531.29 52.14 o 5 5 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