# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_I _shelx_title ' tref in P-1' _shelx_refln_list_code 4 _shelx_F_calc_maximum 175.82 _exptl_crystal_F_000 374.00 _reflns_d_resolution_high 0.7967 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 7.0020 _cell_length_b 7.5750 _cell_length_c 10.2068 _cell_angle_alpha 75.472 _cell_angle_beta 70.843 _cell_angle_gamma 88.255 _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 2903.77 3040.96 31.07 o 2 0 0 10299.78 10307.18 100.60 o 3 0 0 12469.69 12227.36 148.15 o 4 0 0 100.37 106.19 7.65 o 5 0 0 6784.06 6552.03 67.99 o 6 0 0 1782.10 1703.06 27.24 o 7 0 0 1210.57 1115.52 25.29 o 8 0 0 1807.34 1832.08 54.31 o -8 1 0 3.76 8.50 18.30 o -7 1 0 2500.74 2428.93 65.71 o -6 1 0 2436.54 2279.81 65.00 o -5 1 0 1267.09 1266.25 25.20 o -4 1 0 7984.51 7706.36 104.66 o -3 1 0 4968.20 5186.00 56.93 o -2 1 0 8566.41 8305.19 131.25 o -1 1 0 4511.79 4404.68 67.65 o 1 1 0 30911.06 29243.73 779.25 o 2 1 0 11561.00 12019.57 151.62 o 3 1 0 5242.51 5245.68 57.42 o 4 1 0 9875.00 9772.08 102.29 o 5 1 0 248.95 269.61 13.07 o 6 1 0 4992.44 5032.16 65.46 o 7 1 0 1979.45 1940.67 33.28 o 8 1 0 57.17 46.84 16.36 o -8 2 0 3037.70 2955.94 90.80 o -7 2 0 104.82 78.56 29.73 o -6 2 0 2463.06 2489.46 67.69 o -5 2 0 3172.49 3110.64 77.26 o -4 2 0 519.01 479.57 14.84 o -3 2 0 12892.61 12597.71 278.07 o -2 2 0 1194.18 1149.13 32.09 o -1 2 0 9272.50 8956.69 184.87 o 0 2 0 2873.82 2734.25 30.22 o 1 2 0 2098.89 2156.55 41.34 o 2 2 0 9516.39 9186.57 141.71 o 3 2 0 9271.63 9481.79 167.03 o 4 2 0 1641.89 1583.93 26.16 o 5 2 0 3846.07 3722.81 50.00 o 6 2 0 1359.78 1280.78 28.67 o 7 2 0 1146.34 1093.18 37.23 o -7 3 0 3444.67 3453.55 94.81 o -6 3 0 1517.72 1434.80 56.94 o -5 3 0 4219.49 4222.96 93.86 o -4 3 0 7575.31 7400.47 133.41 o -3 3 0 115.79 102.96 17.60 o -2 3 0 10962.65 11018.59 174.63 o -1 3 0 6275.75 6199.23 104.13 o 0 3 0 1280.04 1262.83 21.47 o 1 3 0 7414.31 7131.20 72.99 o 2 3 0 1060.76 1146.10 18.67 o 3 3 0 4377.41 4224.43 49.81 o 4 3 0 2255.26 2199.29 33.22 o 5 3 0 443.46 431.54 16.58 o 6 3 0 3502.30 3416.00 50.98 o 7 3 0 779.90 742.47 67.08 o -7 4 0 29.67 26.41 34.97 o -6 4 0 3908.45 3664.79 96.19 o -5 4 0 1660.69 1721.76 60.66 o -4 4 0 1663.13 1628.05 55.09 o -3 4 0 6066.61 5976.13 114.60 o -2 4 0 25.91 1.38 14.79 o -1 4 0 7358.98 7153.90 122.69 o 0 4 0 7186.30 7493.68 87.73 o 1 4 0 905.85 892.46 31.70 o 2 4 0 6208.35 6127.80 75.27 o 3 4 0 1019.64 998.15 29.10 o 4 4 0 2105.72 2051.39 32.84 o 5 4 0 3906.17 3783.13 91.37 o 6 4 0 21.86 33.77 26.71 o 7 4 0 2448.32 2475.07 80.59 o -7 5 0 2177.43 2185.95 85.14 o -6 5 0 83.68 51.97 34.37 o -5 5 0 5081.09 5151.92 118.35 o -4 5 0 1809.70 1790.29 62.51 o -3 5 0 1093.54 1094.97 47.90 o -2 5 0 8687.55 8041.04 143.88 o -1 5 0 386.91 352.73 25.84 o 0 5 0 3657.77 3724.88 79.40 o 1 5 0 4504.01 4622.10 91.40 o 2 5 0 213.63 245.94 23.71 o 3 5 0 3877.51 4001.84 87.27 o 4 5 0 1401.68 1514.97 53.98 o 5 5 0 520.63 565.09 40.87 o 6 5 0 1957.87 2016.35 70.77 o -6 6 0 3323.22 3335.80 104.57 o -5 6 0 339.06 387.79 43.80 o -4 6 0 3882.74 3892.95 99.81 o -3 6 0 4043.88 3905.97 95.41 o -2 6 0 1247.35 1274.72 52.15 o -1 6 0 4920.25 4803.68 102.03 o 0 6 0 1235.19 1188.85 46.58 o 1 6 0 3285.02 3300.32 78.65 o 2 6 0 4946.82 5156.95 107.54 o 3 6 0 131.74 112.18 26.53 o 4 6 0 3859.78 3998.99 96.73 o 5 6 0 1574.96 1701.01 66.49 o -5 7 0 3602.94 3662.99 107.51 o -4 7 0 570.25 599.04 49.19 o -3 7 0 1508.03 1606.91 66.25 o -2 7 0 5182.79 5003.22 115.17 o -1 7 0 23.93 75.18 26.20 o 0 7 0 4424.19 4485.64 102.39 o 1 7 0 3280.56 3297.69 85.17 o 2 7 0 969.02 1008.65 50.81 o 3 7 0 3385.23 3655.69 95.86 o 4 7 0 393.61 373.03 42.75 o 5 7 0 1373.26 1405.13 69.88 o -4 8 0 1936.22 1896.84 83.26 o -3 8 0 892.49 838.78 56.16 o -2 8 0 225.03 226.75 39.58 o -1 8 0 2629.42 2416.69 79.70 o 0 8 0 371.24 344.47 38.83 o 1 8 0 2100.11 2154.13 74.55 o 2 8 0 1685.08 1839.83 71.64 o 3 8 0 62.26 45.30 36.02 o -1 9 0 570.29 582.69 52.81 o 0 9 0 1623.25 1694.15 74.37 o -3 -8 1 43.00 47.39 41.49 o -2 -8 1 1272.99 1433.00 66.04 o -1 -8 1 1888.84 1978.36 75.00 o 0 -8 1 15.66 31.05 33.65 o 1 -8 1 2575.63 2554.76 81.73 o 2 -8 1 490.00 436.65 44.49 o 3 -8 1 1348.31 1321.30 68.47 o 4 -8 1 2068.00 2147.90 86.55 o -4 -7 1 107.06 133.20 36.73 o -3 -7 1 3586.05 3644.01 95.44 o -2 -7 1 1125.45 1098.26 53.53 o -1 -7 1 1895.63 1896.42 64.19 o 0 -7 1 5015.62 5077.58 111.25 o 1 -7 1 221.01 204.45 33.47 o 2 -7 1 3519.87 3243.44 88.17 o 3 -7 1 1985.81 2108.92 74.40 o 4 -7 1 244.62 265.37 40.99 o 5 -7 1 2873.86 2934.98 95.92 o -5 -6 1 853.25 935.70 54.79 o -4 -6 1 2029.83 2098.65 69.49 o -3 -6 1 87.70 106.82 29.22 o -2 -6 1 2818.05 2816.84 74.10 o -1 -6 1 3932.70 3953.28 89.13 o 0 -6 1 737.10 780.52 40.18 o 1 -6 1 4372.77 4477.89 97.72 o 2 -6 1 1534.58 1469.92 55.36 o 3 -6 1 2646.68 2520.60 74.40 o 4 -6 1 4425.78 4337.75 105.92 o 5 -6 1 172.70 187.89 37.84 o 6 -6 1 2479.47 2426.12 87.18 o -6 -5 1 1865.33 2002.22 71.73 o -5 -5 1 1000.09 1122.75 52.54 o -4 -5 1 810.34 846.15 46.08 o -3 -5 1 3724.48 3774.66 86.04 o -2 -5 1 16.39 24.97 19.49 o -1 -5 1 4228.08 4274.76 87.57 o 0 -5 1 4501.34 4486.27 90.47 o 1 -5 1 9.07 22.14 11.81 o 2 -5 1 8482.69 8333.72 148.17 o 3 -5 1 2456.20 2374.74 67.27 o 4 -5 1 1258.30 1294.75 53.89 o 5 -5 1 5386.68 5232.43 118.86 o 6 -5 1 43.97 42.33 33.38 o 7 -5 1 1296.39 1337.92 73.50 o -6 -4 1 5.86 8.42 14.92 o -5 -4 1 3459.78 3394.16 50.07 o -4 -4 1 4585.37 4495.07 87.49 o -3 -4 1 726.08 682.67 22.95 o -2 -4 1 5737.14 5651.41 64.22 o -1 -4 1 2744.17 2845.44 37.54 o 0 -4 1 5594.38 5766.46 65.44 o 1 -4 1 8101.24 8135.23 86.76 o 2 -4 1 21.81 44.22 16.38 o 3 -4 1 7080.45 7275.30 132.60 o 4 -4 1 1299.39 1265.86 48.53 o 5 -4 1 680.31 678.25 40.06 o 6 -4 1 5226.86 5170.69 117.48 o 7 -4 1 322.70 251.69 40.12 o -7 -3 1 104.16 97.33 28.53 o -6 -3 1 3137.64 3174.98 50.27 o -5 -3 1 130.15 115.47 12.40 o -4 -3 1 3062.85 3075.08 42.71 o -3 -3 1 6419.95 6378.17 145.34 o -2 -3 1 20.09 30.75 6.20 o -1 -3 1 10704.08 10728.75 107.99 o 0 -3 1 4701.16 4772.71 65.97 o 1 -3 1 8622.79 8574.30 137.06 o 2 -3 1 16059.60 16420.05 248.34 o 3 -3 1 99.83 82.96 16.41 o 4 -3 1 7301.49 7169.35 129.96 o 5 -3 1 4058.11 3997.62 90.08 o 6 -3 1 775.48 832.71 45.93 o 7 -3 1 2690.42 2615.72 83.32 o 8 -3 1 897.59 852.35 60.00 o -7 -2 1 1441.58 1457.24 36.58 o -6 -2 1 561.84 554.21 35.03 o -5 -2 1 3385.65 3303.76 46.86 o -4 -2 1 1354.34 1320.46 24.52 o -3 -2 1 6524.61 6469.72 70.55 o -2 -2 1 16379.68 16529.69 408.70 o -1 -2 1 170.25 177.99 18.64 o 0 -2 1 17732.09 18045.27 172.45 o 1 -2 1 2579.79 2498.27 48.32 o 2 -2 1 490.05 455.00 21.29 o 3 -2 1 15049.16 15209.94 230.65 o 4 -2 1 578.09 593.68 29.07 o 5 -2 1 4926.43 4852.42 97.69 o 6 -2 1 3366.89 3393.88 82.69 o 7 -2 1 383.89 395.40 39.70 o 8 -2 1 2129.89 2123.26 77.75 o -7 -1 1 1524.24 1542.70 41.79 o -6 -1 1 6300.86 6235.93 120.74 o -5 -1 1 5.80 18.67 9.11 o -4 -1 1 5357.22 5249.36 87.97 o -3 -1 1 4573.72 4442.84 122.61 o -2 -1 1 9972.15 9965.40 98.77 o -1 -1 1 14062.87 13412.62 191.73 o 0 -1 1 460.65 497.86 8.91 o 1 -1 1 25072.68 24724.39 347.05 o 2 -1 1 9283.78 9298.24 140.41 o 3 -1 1 3118.49 3353.01 62.99 o 4 -1 1 9733.65 9520.02 99.66 o 5 -1 1 2324.08 2338.25 35.69 o 6 -1 1 1484.45 1418.57 46.05 o 7 -1 1 4223.68 4101.23 97.30 o 8 -1 1 30.45 34.16 33.65 o -8 0 1 1280.95 1451.35 68.71 o -7 0 1 867.31 828.86 23.36 o -6 0 1 495.21 487.41 18.25 o -5 0 1 10899.74 10614.51 93.98 o -4 0 1 966.97 1013.39 20.73 o -3 0 1 9022.13 8820.21 90.84 o -2 0 1 8223.49 8258.86 64.17 o -1 0 1 395.29 408.15 7.42 o 1 0 1 5076.76 5058.48 74.55 o 2 0 1 7225.22 7153.82 71.30 o 3 0 1 11290.81 11134.39 110.90 o 4 0 1 83.01 100.50 6.70 o 5 0 1 3816.63 3742.11 40.68 o 6 0 1 2675.91 2537.39 36.22 o 7 0 1 574.97 568.90 19.07 o 8 0 1 2650.38 2660.54 84.73 o -8 1 1 64.10 57.15 36.97 o -7 1 1 2806.48 2762.10 57.12 o -6 1 1 1974.12 1996.96 45.81 o -5 1 1 691.39 679.71 19.20 o -4 1 1 7207.56 6909.59 76.41 o -3 1 1 6532.69 6606.52 54.26 o -2 1 1 2814.80 2739.64 24.45 o -1 1 1 9573.30 9500.24 72.45 o 0 1 1 31.41 31.43 3.25 o 1 1 1 7778.60 7877.27 59.83 o 2 1 1 1233.13 1175.70 14.37 o 3 1 1 1313.15 1292.46 19.71 o 4 1 1 10639.39 10674.57 109.85 o 5 1 1 772.82 757.21 19.31 o 6 1 1 3913.94 3858.26 89.08 o 7 1 1 2248.54 2133.86 34.06 o 8 1 1 8.30 12.99 14.37 o -7 2 1 384.30 362.38 21.78 o -6 2 1 3865.94 3774.27 119.60 o -5 2 1 2810.66 2745.65 41.30 o -4 2 1 1407.89 1467.84 25.75 o -3 2 1 12134.70 11857.63 93.81 o -2 2 1 3807.26 3661.62 32.41 o -1 2 1 5616.66 5483.81 44.33 o 0 2 1 10507.57 10284.67 98.39 o 1 2 1 2054.20 2066.68 24.40 o 2 2 1 2393.72 2245.06 25.93 o 3 2 1 6414.97 6253.58 50.80 o 4 2 1 537.24 507.53 15.25 o 5 2 1 4333.07 4128.38 52.80 o 6 2 1 1086.97 1093.17 43.55 o 7 2 1 1151.22 1109.34 32.92 o 8 2 1 1956.11 1968.29 37.28 o -7 3 1 2930.42 2787.89 85.38 o -6 3 1 1826.08 1719.83 52.66 o -5 3 1 3251.86 3205.05 46.97 o -4 3 1 8580.48 8396.43 92.74 o -3 3 1 263.91 299.33 8.80 o -2 3 1 12629.26 12358.57 100.43 o -1 3 1 3486.42 3107.02 82.00 o 0 3 1 1679.37 1647.14 27.20 o 1 3 1 12542.46 11974.58 128.72 o 2 3 1 1364.69 1360.68 24.06 o 3 3 1 3444.06 3523.58 36.09 o 4 3 1 3444.36 3283.47 42.50 o 5 3 1 95.05 108.07 10.94 o 6 3 1 4117.29 3937.14 89.71 o 7 3 1 1369.18 1352.17 33.36 o -7 4 1 73.66 91.10 41.05 o -6 4 1 3062.64 3194.97 89.46 o -5 4 1 1429.03 1446.86 56.76 o -4 4 1 1871.20 1803.22 57.90 o -3 4 1 6935.47 6527.02 122.30 o -2 4 1 7.27 11.37 10.19 o -1 4 1 7183.53 6876.70 139.90 o 0 4 1 11405.58 11083.16 111.11 o 1 4 1 2255.04 2254.53 30.22 o 2 4 1 13040.12 12737.08 99.72 o 3 4 1 3944.73 3902.40 46.87 o 4 4 1 1273.16 1227.80 23.29 o 5 4 1 3446.89 3483.51 81.88 o 6 4 1 130.96 107.63 29.37 o 7 4 1 2414.86 2477.73 79.49 o -7 5 1 2780.84 2797.41 94.73 o -6 5 1 2.33 -1.14 33.38 o -5 5 1 4871.73 4878.31 114.63 o -4 5 1 1563.73 1632.48 60.15 o -3 5 1 133.10 152.72 25.72 o -2 5 1 8818.03 8168.51 145.41 o -1 5 1 826.61 782.59 26.82 o 0 5 1 2731.45 2606.65 36.62 o 1 5 1 5272.24 5141.65 59.75 o 2 5 1 44.56 19.91 15.90 o 3 5 1 7583.13 7602.89 136.82 o 4 5 1 3986.65 3975.76 89.67 o 5 5 1 1146.43 1163.68 51.58 o 6 5 1 2940.05 2962.73 84.07 o 7 5 1 64.03 66.01 36.44 o -6 6 1 2421.84 2462.85 91.94 o -5 6 1 724.09 639.99 49.76 o -4 6 1 2540.94 2524.71 79.49 o -3 6 1 3166.07 2953.12 81.34 o -2 6 1 62.59 34.01 23.17 o -1 6 1 6173.36 5943.58 117.39 o 0 6 1 2325.74 2183.14 61.61 o 1 6 1 1908.63 1760.41 54.49 o 2 6 1 4289.89 4449.45 96.64 o 3 6 1 272.53 260.58 29.10 o 4 6 1 4758.01 4729.52 106.64 o 5 6 1 2993.28 2940.10 84.28 o 6 6 1 38.34 62.93 37.78 o -5 7 1 2787.50 2667.21 92.30 o -4 7 1 1548.36 1530.30 69.25 o -3 7 1 1156.33 1026.41 56.43 o -2 7 1 4230.52 3951.81 99.46 o -1 7 1 193.72 215.14 31.26 o 0 7 1 2020.63 1971.44 64.01 o 1 7 1 5224.04 5201.11 111.82 o 2 7 1 551.35 559.49 39.13 o 3 7 1 2187.66 2232.93 73.29 o 4 7 1 112.54 147.18 35.12 o 5 7 1 1342.22 1506.17 73.26 o -4 8 1 1814.04 1682.00 79.55 o -3 8 1 1244.61 1133.95 64.85 o -2 8 1 195.24 256.96 40.42 o -1 8 1 3593.02 3409.18 94.73 o 0 8 1 166.49 112.90 32.06 o 1 8 1 1674.40 1597.39 64.10 o 2 8 1 2768.10 2741.07 84.73 o 3 8 1 1.63 12.63 32.36 o 4 8 1 1877.06 2148.20 83.44 o -2 9 1 2141.51 2025.78 84.85 o -1 9 1 133.91 153.94 44.55 o 0 9 1 3083.45 2994.05 94.07 o 1 9 1 399.53 343.00 45.36 o -2 -8 2 1227.61 1183.20 62.75 o -1 -8 2 2191.92 2216.73 80.06 o 0 -8 2 0.70 16.77 32.30 o 1 -8 2 2777.38 2738.71 84.88 o 2 -8 2 2591.89 2477.55 83.44 o 3 -8 2 374.36 438.69 48.05 o -3 -7 2 2468.59 2716.46 83.41 o -2 -7 2 1245.43 1214.51 56.19 o -1 -7 2 877.50 1003.80 50.84 o 0 -7 2 4389.06 4527.20 104.40 o 1 -7 2 420.19 405.40 36.97 o 2 -7 2 3858.57 3775.26 95.29 o 3 -7 2 3126.97 3105.75 89.67 o 4 -7 2 15.38 6.62 33.74 o 5 -7 2 2432.18 2496.89 89.19 o -5 -6 2 598.73 747.74 52.24 o -4 -6 2 2160.78 2285.23 75.77 o -3 -6 2 72.18 100.71 31.17 o -2 -6 2 1828.10 1872.80 61.85 o -1 -6 2 3886.36 3977.11 90.80 o 0 -6 2 1283.42 1327.35 49.88 o 1 -6 2 3766.88 3730.24 86.85 o 2 -6 2 590.68 581.61 37.45 o 3 -6 2 4418.03 4412.65 102.24 o 4 -6 2 5284.59 5439.87 121.34 o 5 -6 2 2.77 -13.02 31.56 o 6 -6 2 2928.98 2983.66 97.75 o -5 -5 2 776.54 868.24 52.48 o -4 -5 2 261.58 302.65 33.56 o -3 -5 2 4863.36 5173.06 106.73 o -2 -5 2 183.73 239.60 24.67 o -1 -5 2 3084.38 3206.16 72.87 o 0 -5 2 6897.47 7027.42 121.33 o 1 -5 2 92.53 91.90 11.37 o 2 -5 2 5781.30 5884.37 87.85 o 3 -5 2 1468.22 1418.39 52.24 o 4 -5 2 2776.37 3042.97 81.10 o 5 -5 2 5753.82 5841.25 126.91 o 6 -5 2 21.30 11.68 31.61 o 7 -5 2 1767.42 1764.48 79.55 o -6 -4 2 136.81 110.26 17.68 o -5 -4 2 2877.52 2889.86 46.75 o -4 -4 2 4186.51 4288.14 76.91 o -3 -4 2 254.20 262.94 13.95 o -2 -4 2 6338.51 6231.15 71.50 o -1 -4 2 836.75 825.11 27.27 o 0 -4 2 2357.32 2317.49 35.04 o 1 -4 2 6222.66 6322.02 74.97 o 2 -4 2 116.33 119.04 18.62 o 3 -4 2 7552.13 7641.93 136.85 o 4 -4 2 471.54 486.38 32.84 o 5 -4 2 1153.14 1203.76 51.04 o 6 -4 2 5267.13 5109.08 115.77 o 7 -4 2 452.60 423.33 46.14 o -6 -3 2 2830.86 2762.47 47.78 o -5 -3 2 364.03 351.83 17.77 o -4 -3 2 3358.17 3257.66 57.36 o -3 -3 2 7122.38 6965.18 86.49 o -2 -3 2 85.83 98.48 8.33 o -1 -3 2 12996.04 13470.17 135.10 o 0 -3 2 5429.97 5654.70 63.48 o 1 -3 2 8424.65 8893.97 92.61 o 2 -3 2 7785.06 7540.65 126.46 o 3 -3 2 1068.17 1144.37 38.95 o 4 -3 2 3371.18 3569.62 78.92 o 5 -3 2 2195.07 2254.24 64.07 o 6 -3 2 413.59 423.06 34.70 o 7 -3 2 2541.59 2400.85 77.66 o 8 -3 2 412.03 400.25 46.40 o -7 -2 2 2310.70 2270.08 45.81 o -6 -2 2 70.53 76.71 14.47 o -5 -2 2 5548.70 5476.62 91.06 o -4 -2 2 2032.73 2019.35 32.83 o -3 -2 2 2733.37 2728.56 100.23 o -2 -2 2 14232.72 13821.46 136.92 o -1 -2 2 2351.32 2451.56 31.49 o 0 -2 2 15845.51 16247.51 208.58 o 1 -2 2 9814.41 9844.66 98.69 o 2 -2 2 2802.09 2929.32 57.84 o 3 -2 2 10325.27 10489.19 166.16 o 4 -2 2 1678.93 1635.86 45.81 o 5 -2 2 2804.97 2947.05 69.82 o 6 -2 2 3917.70 3693.11 86.40 o 7 -2 2 136.14 120.32 29.97 o 8 -2 2 1849.92 1862.38 72.99 o -7 -1 2 839.44 828.36 25.13 o -6 -1 2 3755.24 3689.36 45.07 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