# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_I _shelx_title ' I in space group P -1' _shelx_refln_list_code 4 _shelx_F_calc_maximum 229.59 _exptl_crystal_F_000 754.00 _reflns_d_resolution_high 0.7697 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 10.4160 _cell_length_b 11.4284 _cell_length_c 14.0585 _cell_angle_alpha 75.322 _cell_angle_beta 81.118 _cell_angle_gamma 64.060 _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 2 0 0 15803.56 15022.02 419.09 o 3 0 0 5814.57 5255.13 180.54 o 4 0 0 2789.75 2607.44 85.25 o 5 0 0 2781.56 2827.26 105.35 o 6 0 0 1085.48 1063.46 32.21 o 7 0 0 181.38 181.98 7.72 o 8 0 0 1054.21 1011.49 30.05 o 9 0 0 3131.11 3158.58 93.23 o 10 0 0 452.22 468.85 22.14 o 11 0 0 1553.41 1634.37 140.09 o 12 0 0 186.87 213.51 39.66 o -10 1 0 348.16 314.01 31.26 o -9 1 0 4313.98 4365.46 143.99 o -8 1 0 1341.73 1346.30 39.54 o -7 1 0 446.60 496.37 20.88 o -6 1 0 2878.27 2781.27 89.26 o -5 1 0 6695.71 6816.04 186.26 o -4 1 0 7615.95 8038.59 410.27 o -3 1 0 9418.03 9082.71 276.10 o -2 1 0 169.54 209.84 10.14 o -1 1 0 34.02 116.56 53.94 o 1 1 0 389.34 340.83 20.56 o 2 1 0 7963.78 7565.88 190.15 o 3 1 0 2700.66 2589.36 74.25 o 4 1 0 182.89 193.14 11.16 o 5 1 0 3820.66 3589.98 97.78 o 6 1 0 2095.66 1970.13 65.25 o 7 1 0 2052.94 2028.89 62.68 o 8 1 0 2465.70 2364.93 85.57 o 9 1 0 554.21 494.92 30.30 o 10 1 0 1588.53 1763.74 89.90 o 11 1 0 1293.11 1303.67 55.78 o 12 1 0 0.27 -1.92 13.95 o -11 2 0 467.03 582.73 57.06 o -10 2 0 1.37 19.29 21.95 o -9 2 0 2085.26 1961.76 108.32 o -8 2 0 1784.08 1682.45 60.32 o -7 2 0 1419.71 1428.26 62.50 o -6 2 0 7467.18 7493.96 359.72 o -5 2 0 4843.40 4968.69 140.98 o -4 2 0 4473.75 4576.68 133.87 o -3 2 0 22873.42 23461.05 763.69 o -2 2 0 1.44 396.49 348.98 o -1 2 0 3428.10 3634.11 106.47 o 0 2 0 12637.53 12405.65 321.73 o 1 2 0 6.44 16.76 9.39 o 3 2 0 78.44 134.29 6.56 o 4 2 0 1835.92 1688.27 51.41 o 5 2 0 11823.07 11932.77 309.04 o 6 2 0 1319.45 1389.07 174.21 o 7 2 0 5836.14 6074.34 169.38 o 8 2 0 3974.78 3990.67 113.42 o 9 2 0 132.66 143.88 8.05 o 10 2 0 937.05 977.95 40.77 o 11 2 0 1292.33 1363.89 60.12 o 12 2 0 18.02 35.83 15.95 o -10 3 0 17.76 12.67 19.97 o -9 3 0 595.84 533.42 125.28 o -8 3 0 258.12 220.56 9.86 o -7 3 0 874.40 814.51 35.41 o -6 3 0 3174.70 3358.20 186.91 o -5 3 0 1868.66 2112.41 76.94 o -4 3 0 3307.69 3266.44 83.83 o -3 3 0 9845.18 9815.72 253.99 o -2 3 0 1032.78 1144.82 31.45 o -1 3 0 452.26 430.46 10.08 o 0 3 0 6713.29 6967.98 181.14 o 1 3 0 4074.75 3959.93 106.79 o 2 3 0 10527.04 10012.45 393.52 o 3 3 0 945.29 975.82 43.33 o 4 3 0 7541.75 7335.56 190.99 o 5 3 0 2708.94 2687.95 86.98 o 6 3 0 450.88 509.76 20.85 o 7 3 0 4693.79 4603.38 209.05 o 8 3 0 4540.93 5470.25 192.67 o 9 3 0 1766.38 1831.46 102.37 o 10 3 0 4091.69 3820.44 166.09 o 11 3 0 1268.63 1131.63 46.10 o 12 3 0 123.91 105.65 13.22 o 13 3 0 1609.76 1446.70 84.63 o -10 4 0 763.38 754.84 72.01 o -9 4 0 409.63 499.75 42.85 o -8 4 0 459.12 456.90 45.84 o -7 4 0 1662.79 1589.63 49.88 o -6 4 0 3157.52 3328.53 132.72 o -5 4 0 236.15 226.04 8.60 o -4 4 0 1125.42 1217.45 35.21 o -3 4 0 2319.40 2415.83 58.15 o -2 4 0 1369.18 1388.13 34.34 o -1 4 0 14302.03 14284.33 351.23 o 0 4 0 136.08 280.52 44.50 o 1 4 0 3984.74 3740.03 90.92 o 2 4 0 21101.21 20018.97 572.13 o 3 4 0 1321.42 1254.00 64.49 o 4 4 0 7808.08 10182.74 852.17 o 5 4 0 1665.05 1752.26 66.33 o 6 4 0 62.42 64.46 14.20 o 7 4 0 1852.23 1893.95 56.25 o 8 4 0 1997.00 1908.58 66.05 o 9 4 0 1156.71 1147.97 40.01 o 10 4 0 854.34 1033.07 44.51 o 11 4 0 227.22 187.68 13.34 o 12 4 0 343.24 268.55 26.86 o 13 4 0 1204.20 1143.67 72.45 o -9 5 0 612.70 690.52 64.94 o -8 5 0 288.57 402.06 64.46 o -7 5 0 2179.37 2349.44 129.26 o -6 5 0 3226.52 3201.94 116.30 o -5 5 0 303.96 303.64 10.25 o -4 5 0 2867.86 3008.67 78.32 o -3 5 0 38.27 39.65 5.42 o -2 5 0 2885.43 2828.59 65.86 o -1 5 0 3183.36 3027.67 66.46 o 0 5 0 604.72 690.50 17.22 o 1 5 0 6360.03 5996.87 126.92 o 2 5 0 20131.45 20177.90 674.38 o 3 5 0 10.17 94.97 71.74 o 4 5 0 16013.54 16687.26 750.19 o 5 5 0 3764.40 3655.30 82.52 o 6 5 0 116.64 151.96 65.16 o 7 5 0 2329.10 2224.02 77.56 o 8 5 0 14.01 -6.49 8.54 o 9 5 0 582.93 634.09 26.34 o 10 5 0 977.65 1024.92 38.85 o 11 5 0 109.58 165.85 42.50 o 12 5 0 1098.21 1064.00 68.43 o 13 5 0 1193.83 1069.80 73.88 o -8 6 0 21.43 -16.10 25.49 o -7 6 0 1388.94 1579.36 89.51 o -6 6 0 666.33 772.24 48.45 o -5 6 0 1598.19 1569.32 64.93 o -4 6 0 2783.41 3225.24 80.32 o -3 6 0 136.89 132.77 5.84 o -2 6 0 3810.50 3777.24 90.85 o -1 6 0 6103.59 6012.64 130.67 o 0 6 0 216.44 215.40 6.66 o 1 6 0 2478.78 2358.75 54.64 o 2 6 0 1399.55 1308.33 297.99 o 3 6 0 1265.81 1395.99 174.91 o 4 6 0 2194.70 2004.41 77.73 o 5 6 0 951.23 971.45 44.20 o 6 6 0 569.42 631.48 23.35 o 7 6 0 5377.15 5387.86 168.23 o 8 6 0 2829.67 2842.88 90.64 o 9 6 0 439.73 458.87 21.16 o 10 6 0 1392.25 1362.51 54.85 o 11 6 0 1.34 19.55 18.47 o 12 6 0 1743.06 1666.76 116.34 o 13 6 0 670.48 480.49 76.06 o -7 7 0 1197.23 1193.56 96.72 o -6 7 0 42.64 26.16 19.49 o -5 7 0 1987.76 2309.21 108.72 o -4 7 0 3425.23 3581.71 96.72 o -3 7 0 35.56 21.95 4.13 o -2 7 0 4507.85 4730.55 105.65 o -1 7 0 3084.52 3023.13 68.80 o 0 7 0 88.00 125.40 9.62 o 1 7 0 2424.18 2317.46 67.00 o 2 7 0 2633.37 2672.09 72.16 o 3 7 0 3040.60 2968.45 79.85 o 4 7 0 2351.66 2292.16 91.31 o 5 7 0 69.66 93.95 14.07 o 6 7 0 1015.91 1078.98 59.93 o 7 7 0 2693.37 2817.50 104.47 o 8 7 0 165.49 187.88 57.57 o 9 7 0 3695.73 3773.40 176.44 o 10 7 0 1088.28 1075.57 43.06 o 11 7 0 44.37 48.77 15.31 o 12 7 0 2050.58 2120.29 152.30 o 13 7 0 179.30 149.38 33.52 o -6 8 0 129.14 136.66 26.79 o -5 8 0 633.76 728.05 52.86 o -4 8 0 1298.52 1369.01 48.08 o -3 8 0 86.34 80.50 8.00 o -2 8 0 4080.56 4214.18 101.92 o -1 8 0 838.42 824.25 24.30 o 0 8 0 320.75 314.40 31.82 o 1 8 0 1404.56 1438.34 38.51 o 2 8 0 1514.36 1367.15 46.02 o 3 8 0 1992.95 2005.94 54.83 o 4 8 0 2554.94 2502.95 119.81 o 5 8 0 67.95 60.47 16.09 o 6 8 0 3152.72 3165.98 89.59 o 7 8 0 2280.79 2328.97 85.56 o 8 8 0 21.57 39.08 20.29 o 9 8 0 3232.69 3401.54 127.99 o 10 8 0 673.57 652.27 45.65 o 11 8 0 896.73 849.28 60.31 o 12 8 0 1102.30 1113.81 103.64 o 13 8 0 96.50 64.12 30.70 o -5 9 0 1049.74 1197.08 82.79 o -4 9 0 1388.58 1374.22 83.85 o -3 9 0 107.76 306.99 141.40 o -2 9 0 1122.98 1213.11 36.43 o -1 9 0 244.55 322.08 20.92 o 0 9 0 2369.80 2425.08 79.30 o 1 9 0 2578.77 2543.68 92.73 o 2 9 0 4.75 30.23 13.99 o 3 9 0 1390.53 1502.05 56.79 o 4 9 0 1607.30 1515.97 71.83 o 5 9 0 182.82 138.87 33.61 o 6 9 0 1427.45 1568.71 48.06 o 7 9 0 160.75 183.28 14.47 o 8 9 0 353.79 344.18 22.62 o 9 9 0 2378.14 2221.38 112.77 o 10 9 0 248.42 469.52 112.19 o 11 9 0 852.90 859.49 67.65 o 12 9 0 962.85 996.87 106.87 o -2 10 0 1385.46 1321.42 72.54 o -1 10 0 31.59 32.04 13.10 o 0 10 0 1175.64 1188.81 42.28 o 1 10 0 838.59 812.19 31.09 o 2 10 0 242.53 252.74 19.94 o 3 10 0 3233.69 3187.97 151.73 o 4 10 0 1084.54 1123.07 43.05 o 5 10 0 930.03 932.92 33.78 o 6 10 0 4137.68 4348.30 143.34 o 7 10 0 1353.59 1338.96 67.46 o 8 10 0 873.97 900.45 55.71 o 9 10 0 3150.79 3349.79 153.63 o 10 10 0 262.51 189.71 28.25 o 11 10 0 1744.41 1710.95 136.13 o 12 10 0 272.46 259.21 40.09 o -1 11 0 132.06 138.26 17.31 o 0 11 0 991.93 1041.03 64.08 o 1 11 0 1470.40 1413.53 55.47 o 2 11 0 64.92 54.41 8.65 o 3 11 0 702.53 691.77 28.74 o 4 11 0 833.76 828.80 29.49 o 5 11 0 1567.45 1631.11 59.02 o 6 11 0 2123.49 2150.96 79.02 o 7 11 0 102.91 157.03 33.47 o 8 11 0 1981.36 1966.48 98.08 o 9 11 0 877.92 940.29 54.89 o 10 11 0 58.03 47.20 18.86 o 11 11 0 1865.13 2004.25 149.14 o 12 11 0 1036.54 982.56 90.34 o 0 12 0 1810.05 1700.65 160.75 o 1 12 0 272.23 246.75 32.13 o 2 12 0 1075.27 1111.38 48.55 o 3 12 0 3123.16 3163.90 123.84 o 4 12 0 873.75 804.65 41.00 o 5 12 0 1138.38 1169.32 59.15 o 6 12 0 2760.80 2722.92 142.50 o 7 12 0 141.17 152.53 27.37 o 8 12 0 2888.39 2842.56 150.20 o 9 12 0 539.89 529.10 49.51 o 10 12 0 482.08 490.84 55.37 o 11 12 0 1451.68 1480.37 136.52 o 1 13 0 286.37 181.49 25.63 o 2 13 0 830.10 695.31 72.68 o 3 13 0 1801.20 1658.62 101.00 o 4 13 0 1.03 39.32 17.94 o 5 13 0 1481.26 1382.30 126.12 o 6 13 0 385.16 303.79 37.82 o 7 13 0 107.31 74.72 23.31 o 8 13 0 909.74 881.97 75.82 o 9 13 0 243.74 263.02 34.67 o 10 13 0 521.78 478.90 52.08 o 3 14 0 662.52 601.35 59.48 o 4 14 0 142.22 113.89 29.69 o 5 14 0 1515.87 1493.38 128.97 o 6 14 0 330.54 272.46 35.78 o 7 14 0 611.45 531.86 62.48 o 8 14 0 898.27 751.60 79.41 o -7 -14 1 857.86 740.58 99.04 o -6 -14 1 934.54 780.81 99.38 o -5 -14 1 0.93 -20.02 22.10 o -4 -14 1 952.65 736.08 118.33 o -9 -13 1 1118.57 1043.45 74.19 o -8 -13 1 37.05 34.14 22.53 o -7 -13 1 1012.97 1095.82 91.35 o -6 -13 1 152.87 163.89 25.49 o -5 -13 1 386.77 369.37 37.29 o -4 -13 1 1193.54 1031.07 123.85 o -3 -13 1 113.07 209.73 26.98 o -2 -13 1 954.26 794.30 88.79 o -1 -13 1 1057.81 877.24 97.30 o -10 -12 1 1400.16 1417.85 117.61 o -9 -12 1 742.12 669.00 58.37 o -8 -12 1 242.09 191.56 29.98 o -7 -12 1 3420.28 3479.01 250.84 o -6 -12 1 59.61 75.58 20.60 o -5 -12 1 1161.95 1163.21 61.58 o -4 -12 1 746.27 716.55 41.29 o -3 -12 1 370.56 309.35 17.27 o -2 -12 1 1512.52 1473.31 74.71 o -1 -12 1 1392.45 1342.44 92.66 o 0 -12 1 13.90 18.09 15.28 o -11 -11 1 523.18 572.53 54.45 o -10 -11 1 1580.14 1644.65 137.00 o -9 -11 1 71.58 113.11 22.34 o -8 -11 1 316.38 297.26 29.93 o -7 -11 1 1564.85 1582.63 69.04 o -6 -11 1 60.90 43.18 17.85 o -5 -11 1 2570.36 2446.45 106.01 o -4 -11 1 2101.73 2083.69 158.93 o -3 -11 1 274.16 250.59 19.34 o -2 -11 1 1852.42 1810.10 129.74 o -1 -11 1 1448.47 1410.92 73.44 o 0 -11 1 178.90 147.56 13.63 o 1 -11 1 1901.90 1847.95 119.64 o -12 -10 1 103.67 59.53 28.09 o -11 -10 1 1322.59 1293.27 95.42 o -10 -10 1 1212.18 1304.10 80.28 o -9 -10 1 24.49 137.29 25.68 o -8 -10 1 2561.63 2607.72 112.24 o -7 -10 1 4019.17 4026.62 160.57 o -6 -10 1 15.83 11.08 9.40 o -5 -10 1 5608.16 5722.02 455.64 o -4 -10 1 2210.85 2201.31 76.67 o -3 -10 1 981.63 1024.25 66.00 o -2 -10 1 3373.63 3470.77 106.72 o -1 -10 1 313.43 315.37 17.82 o 0 -10 1 613.86 611.98 35.40 o 1 -10 1 1136.81 1134.92 48.72 o 2 -10 1 86.32 39.68 13.73 o -12 -9 1 190.64 169.74 29.40 o -11 -9 1 1278.42 1406.09 124.09 o -10 -9 1 1332.68 1297.38 79.46 o -9 -9 1 14.42 18.23 13.49 o -8 -9 1 1546.88 1492.28 61.14 o -7 -9 1 413.08 408.88 24.87 o -6 -9 1 222.36 238.57 66.91 o -5 -9 1 4318.03 4411.62 140.52 o -4 -9 1 184.44 153.93 9.43 o -3 -9 1 78.29 100.97 7.63 o -2 -9 1 2662.00 2728.12 85.01 o -1 -9 1 242.01 223.45 10.29 o 0 -9 1 2914.92 3059.73 97.11 o 1 -9 1 2923.75 2898.55 90.43 o 2 -9 1 15.54 41.36 21.23 o 3 -9 1 1804.26 1796.54 77.19 o -12 -8 1 0.13 -16.68 16.68 o -11 -8 1 2766.44 2732.31 297.22 o -10 -8 1 1311.12 1377.58 60.31 o -9 -8 1 732.09 739.65 38.03 o -8 -8 1 3721.28 3775.53 131.32 o -7 -8 1 1573.69 1685.09 78.39 o -6 -8 1 194.43 204.58 9.06 o -5 -8 1 1569.84 1588.44 55.24 o -4 -8 1 914.91 968.95 36.53 o -3 -8 1 2465.87 2454.24 63.18 o -2 -8 1 665.77 655.93 27.96 o -1 -8 1 915.33 963.55 43.76 o 0 -8 1 2981.61 2997.52 80.76 o 1 -8 1 2079.09 2154.80 57.00 o 2 -8 1 1164.23 1168.19 38.49 o 3 -8 1 3681.16 3698.66 130.78 o 4 -8 1 60.78 76.63 7.93 o -13 -7 1 458.88 488.92 48.84 o -12 -7 1 31.84 7.18 14.38 o -11 -7 1 1347.27 1369.64 69.50 o -10 -7 1 427.52 392.11 17.27 o -9 -7 1 916.37 981.87 34.84 o -8 -7 1 2965.58 2970.28 94.80 o -7 -7 1 99.77 231.18 44.94 o -6 -7 1 1305.13 1211.54 98.41 o -5 -7 1 1832.08 2030.92 75.14 o -4 -7 1 285.01 273.36 51.84 o -3 -7 1 4236.37 4219.17 229.69 o -2 -7 1 2180.12 2145.38 64.86 o -1 -7 1 894.16 865.04 31.45 o 0 -7 1 5577.74 5445.90 129.25 o 1 -7 1 558.86 590.51 41.71 o 2 -7 1 1039.93 1100.37 30.63 o 3 -7 1 4549.63 4560.92 121.81 o 4 -7 1 186.42 215.53 25.92 o 5 -7 1 3189.79 3274.12 96.13 o 6 -7 1 1683.48 1796.45 126.36 o 7 -7 1 119.05 136.47 30.13 o -13 -6 1 67.58 9.39 22.83 o -12 -6 1 1025.12 1042.76 59.01 o -11 -6 1 1258.02 965.13 219.48 o -10 -6 1 36.62 32.76 14.40 o -9 -6 1 1559.42 1562.14 77.78 o -8 -6 1 1086.99 1125.91 33.22 o -7 -6 1 259.49 299.05 18.35 o -6 -6 1 3441.78 3461.94 218.61 o -5 -6 1 4625.06 4591.11 185.79 o -4 -6 1 1077.21 1117.77 45.72 o -3 -6 1 8394.87 8423.81 263.66 o -2 -6 1 1903.42 1875.91 47.94 o -1 -6 1 472.82 459.03 21.16 o 0 -6 1 6536.84 6604.33 174.70 o 1 -6 1 296.55 339.12 19.19 o 2 -6 1 3565.19 3640.23 96.28 o 3 -6 1 1733.18 1729.24 43.67 o 4 -6 1 208.48 196.73 12.30 o 5 -6 1 2318.97 2409.64 74.51 o 6 -6 1 1027.48 1043.75 33.64 o 7 -6 1 66.95 85.07 22.78 o 8 -6 1 937.70 1151.91 96.48 o -13 -5 1 484.65 450.23 30.52 o -12 -5 1 600.52 596.87 41.02 o -11 -5 1 1887.53 1970.94 80.01 o -10 -5 1 52.46 37.66 7.93 o -9 -5 1 3562.47 3761.33 115.41 o -8 -5 1 550.46 583.89 20.19 o -7 -5 1 2361.45 2392.93 70.98 o -6 -5 1 4727.85 4950.92 172.84 o -5 -5 1 4196.20 4015.53 231.08 o -4 -5 1 39.29 40.44 56.22 o -3 -5 1 18979.75 19144.33 784.43 o -2 -5 1 672.38 916.73 105.91 o -1 -5 1 2714.64 2791.89 279.50 o 0 -5 1 6032.15 5806.27 136.61 o 1 -5 1 71.39 83.12 9.15 o 2 -5 1 7302.06 7360.20 168.82 o 3 -5 1 2082.38 2113.84 64.48 o 4 -5 1 285.89 286.38 10.50 o 5 -5 1 448.91 448.06 16.40 o 6 -5 1 53.57 52.66 6.70 o 7 -5 1 856.31 851.90 101.84 o 8 -5 1 517.90 626.11 59.62 o 9 -5 1 8.90 8.70 23.41 o -13 -4 1 142.45 128.70 18.81 o -12 -4 1 1213.96 1138.59 60.88 o -11 -4 1 868.93 891.32 48.28 o -10 -4 1 15.53 14.28 7.75 o -9 -4 1 2940.71 3119.46 97.90 o -8 -4 1 1564.92 1602.47 58.06 o -7 -4 1 1844.05 1654.53 58.51 o -6 -4 1 3471.55 3593.64 135.33 o -5 -4 1 1765.97 1831.85 62.23 o -4 -4 1 300.45 682.20 139.54 o -3 -4 1 7465.60 7134.01 391.92 o -2 -4 1 1009.66 1134.48 142.10 o -1 -4 1 4223.06 4241.85 146.52 o 0 -4 1 4741.90 4386.01 108.79 o 1 -4 1 10.09 30.75 4.47 o 2 -4 1 14737.14 14650.52 380.31 o 3 -4 1 1144.38 1101.26 32.32 o 4 -4 1 223.41 364.68 23.99 o 5 -4 1 2840.80 2906.11 120.39 o 6 -4 1 569.20 581.70 23.42 o 7 -4 1 2373.37 2370.96 129.86 o 8 -4 1 632.12 615.70 58.52 o 9 -4 1 123.08 138.31 30.75 o 10 -4 1 1367.91 1380.75 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