# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_I _shelx_title ' AlOF in Pnma' _shelx_refln_list_code 4 _shelx_F_calc_maximum 139.20 _exptl_crystal_F_000 360.00 _reflns_d_resolution_high 0.7572 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, -y, z+1/2' '-x, y+1/2, -z' 'x+1/2, -y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, y, -z-1/2' 'x, -y-1/2, z' '-x-1/2, y-1/2, z-1/2' _cell_length_a 8.825 _cell_length_b 8.408 _cell_length_c 4.669 _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _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 0 272.24 324.09 15.88 o 4 0 0 3416.02 3837.78 72.92 o 6 0 0 485.84 525.01 26.60 o 8 0 0 4337.85 4039.58 99.23 o 10 0 0 1649.94 1668.38 72.09 o 2 1 0 292.24 279.55 7.56 o 4 1 0 767.69 758.88 16.63 o 6 1 0 2114.23 2143.12 33.33 o 8 1 0 88.23 68.49 12.43 o 10 1 0 591.80 601.00 34.34 o 0 2 0 212.86 175.48 7.20 o 2 2 0 2782.31 2857.42 26.52 o 4 2 0 318.55 307.00 11.60 o 6 2 0 325.06 320.75 16.97 o 8 2 0 3446.63 3540.41 58.44 o 10 2 0 113.65 129.20 22.84 o 2 3 0 6460.59 5988.23 55.92 o 4 3 0 0.52 -1.59 3.45 o 6 3 0 2489.93 2520.47 42.73 o 8 3 0 11.83 8.02 9.01 o 10 3 0 22.90 30.06 19.67 o 0 4 0 547.88 622.45 17.89 o 2 4 0 45.14 54.13 6.79 o 4 4 0 1693.47 1602.42 31.77 o 6 4 0 2084.37 2061.00 48.60 o 8 4 0 1425.80 1292.93 56.99 o 10 4 0 620.99 683.28 57.83 o 2 5 0 183.44 172.55 12.16 o 4 5 0 402.61 423.71 23.59 o 6 5 0 1296.95 1327.37 40.95 o 8 5 0 136.88 98.50 23.58 o 10 5 0 559.91 582.21 56.75 o 2 6 0 530.01 508.82 20.10 o 4 6 0 26.98 13.54 6.62 o 6 6 0 36.19 18.86 10.16 o 8 6 0 1473.80 1601.01 60.81 o 2 7 0 45.97 37.16 10.54 o 4 7 0 499.89 427.84 26.24 o 6 7 0 988.47 940.41 41.09 o 8 7 0 14.79 6.26 26.22 o 0 8 0 4.62 7.31 18.37 o 2 8 0 1191.94 1172.86 42.73 o 4 8 0 262.97 244.10 28.72 o 6 8 0 39.91 52.00 15.02 o 8 8 0 1375.86 1428.62 65.88 o 2 9 0 2015.66 2100.79 60.90 o 4 9 0 21.58 3.91 20.96 o 6 9 0 612.66 516.72 56.78 o 0 10 0 428.14 361.51 48.67 o 2 10 0 118.76 106.73 28.23 o 4 10 0 817.66 768.18 53.69 o 1 0 1 490.18 491.19 10.88 o 2 0 1 5959.87 5915.63 94.64 o 3 0 1 2702.76 2657.60 27.43 o 4 0 1 1575.96 1672.18 35.23 o 5 0 1 252.60 268.10 12.28 o 6 0 1 23.43 24.30 7.97 o 7 0 1 3307.95 3144.37 60.12 o 8 0 1 765.44 740.46 38.33 o 9 0 1 1077.02 1025.68 46.19 o 10 0 1 583.55 607.19 40.41 o 11 0 1 113.61 58.59 31.17 o 0 1 1 0.55 1.11 1.70 o 1 1 1 1964.60 2009.48 15.64 o 2 1 1 763.26 836.98 11.66 o 3 1 1 1053.07 997.87 12.88 o 4 1 1 493.15 507.55 12.03 o 5 1 1 6.36 4.63 2.84 o 6 1 1 6.14 14.81 3.74 o 7 1 1 45.39 35.11 5.77 o 8 1 1 340.03 380.99 17.45 o 9 1 1 62.37 64.07 11.59 o 10 1 1 16.15 12.57 9.11 o 11 1 1 100.91 114.00 22.03 o 1 2 1 4043.52 4056.76 24.37 o 2 2 1 3.27 7.76 2.23 o 3 2 1 15.46 13.85 2.58 o 4 2 1 845.69 871.39 14.02 o 5 2 1 162.57 161.85 8.68 o 6 2 1 1303.10 1340.44 20.52 o 7 2 1 1.27 3.54 4.47 o 8 2 1 3.30 9.61 6.15 o 9 2 1 29.32 30.68 8.85 o 10 2 1 129.73 118.53 20.55 o 11 2 1 384.23 383.68 33.54 o 0 3 1 881.30 799.60 14.94 o 2 3 1 5428.53 5729.81 33.72 o 3 3 1 3327.23 3486.69 25.99 o 4 3 1 2364.65 2405.51 24.66 o 5 3 1 8693.30 8430.01 55.17 o 6 3 1 2037.77 2003.31 26.08 o 7 3 1 6.47 7.95 5.52 o 8 3 1 50.29 46.76 10.86 o 9 3 1 130.11 122.38 15.12 o 10 3 1 905.83 933.77 45.55 o 11 3 1 950.04 920.19 52.73 o 1 4 1 2854.35 2889.29 23.21 o 2 4 1 0.21 2.15 2.18 o 3 4 1 1.18 0.62 2.34 o 4 4 1 541.40 545.10 15.88 o 5 4 1 114.98 113.86 8.79 o 6 4 1 769.79 817.23 23.65 o 7 4 1 0.03 -2.92 6.12 o 8 4 1 0.34 3.91 7.65 o 9 4 1 31.16 28.36 10.68 o 10 4 1 182.60 152.47 23.06 o 0 5 1 562.27 556.12 15.07 o 1 5 1 160.68 147.00 8.62 o 2 5 1 549.30 589.50 17.05 o 3 5 1 1979.56 2026.21 26.48 o 4 5 1 0.15 1.65 4.05 o 5 5 1 100.55 85.43 8.76 o 6 5 1 0.04 -0.67 5.71 o 7 5 1 23.80 18.59 9.07 o 8 5 1 639.97 661.59 30.41 o 9 5 1 0.06 -8.50 9.50 o 10 5 1 37.55 30.33 15.26 o 1 6 1 128.23 126.50 8.19 o 2 6 1 2232.39 2171.91 28.75 o 3 6 1 1404.52 1361.24 23.35 o 4 6 1 556.21 528.78 17.96 o 5 6 1 153.85 141.93 11.52 o 6 6 1 1.58 -5.67 6.63 o 7 6 1 1824.91 1887.25 41.75 o 8 6 1 376.78 376.28 26.83 o 9 6 1 627.97 606.64 33.16 o 0 7 1 363.84 403.80 25.95 o 1 7 1 1834.24 1696.37 32.78 o 2 7 1 26.63 11.43 6.05 o 3 7 1 19.46 14.15 6.24 o 4 7 1 795.21 761.29 22.46 o 5 7 1 311.66 328.16 18.17 o 6 7 1 112.43 109.36 13.51 o 7 7 1 270.66 293.37 38.53 o 8 7 1 8.34 0.07 10.00 o 1 8 1 1031.34 1120.60 30.49 o 2 8 1 0.85 -5.53 5.53 o 3 8 1 21.95 17.72 8.09 o 4 8 1 341.73 330.48 21.19 o 5 8 1 96.05 108.95 17.73 o 6 8 1 630.51 621.62 28.51 o 7 8 1 4.16 -0.61 9.49 o 0 9 1 216.14 224.65 26.56 o 1 9 1 65.37 67.48 12.71 o 2 9 1 196.40 218.05 18.56 o 3 9 1 152.42 132.54 15.31 o 4 9 1 934.50 1001.75 42.52 o 5 9 1 1546.99 1548.28 71.34 o 6 9 1 243.22 207.55 33.60 o 1 10 1 649.67 693.26 30.55 o 2 10 1 0.00 -8.57 9.93 o 3 10 1 0.03 6.52 11.16 o 4 10 1 150.92 147.36 22.20 o 0 0 2 162.20 136.72 11.05 o 2 0 2 5797.78 6278.62 61.26 o 3 0 2 3119.49 3349.37 44.74 o 4 0 2 986.36 980.75 18.68 o 5 0 2 11114.33 10648.03 113.59 o 6 0 2 1560.40 1540.76 51.31 o 7 0 2 39.69 60.89 12.38 o 8 0 2 58.73 73.64 14.02 o 9 0 2 226.88 220.73 22.96 o 10 0 2 560.96 619.92 44.03 o 11 0 2 1405.55 1490.12 91.07 o 1 1 2 987.97 915.84 13.72 o 2 1 2 0.32 -0.93 1.96 o 3 1 2 741.33 810.88 12.58 o 4 1 2 184.26 188.72 8.69 o 5 1 2 962.99 995.59 19.81 o 6 1 2 401.33 424.66 17.87 o 7 1 2 87.38 79.43 9.39 o 8 1 2 0.53 -0.02 6.28 o 9 1 2 134.78 144.80 21.64 o 10 1 2 35.00 28.06 11.55 o 0 2 2 0.43 0.42 2.80 o 1 2 2 205.47 194.10 7.07 o 2 2 2 0.72 3.52 2.34 o 3 2 2 5001.11 5071.24 37.41 o 4 2 2 269.57 280.62 10.72 o 5 2 2 12.04 10.58 4.83 o 6 2 2 24.60 12.93 5.38 o 7 2 2 322.72 329.09 16.97 o 8 2 2 27.89 25.99 8.28 o 9 2 2 37.14 41.69 11.37 o 10 2 2 7.99 17.08 12.38 o 1 3 2 15.60 16.54 2.98 o 2 3 2 1433.07 1463.02 17.18 o 3 3 2 3810.38 3740.74 34.88 o 4 3 2 318.45 348.48 14.02 o 5 3 2 633.91 598.76 18.79 o 6 3 2 35.25 29.20 6.38 o 7 3 2 1947.40 2043.55 44.74 o 8 3 2 284.62 299.48 28.83 o 9 3 2 627.86 600.69 34.71 o 10 3 2 369.72 398.13 32.96 o 0 4 2 318.96 360.91 14.03 o 1 4 2 2046.81 2068.44 22.01 o 2 4 2 2.78 0.85 2.75 o 3 4 2 1140.85 1180.11 19.67 o 4 4 2 736.41 724.82 18.53 o 5 4 2 461.07 445.49 18.52 o 6 4 2 52.67 48.21 8.20 o 7 4 2 0.91 -6.89 6.89 o 8 4 2 7.04 7.60 9.53 o 9 4 2 373.00 339.59 36.30 o 10 4 2 0.29 -5.41 12.63 o 1 5 2 1055.82 1058.25 16.64 o 2 5 2 0.00 1.21 3.65 o 3 5 2 297.94 307.62 22.77 o 4 5 2 168.42 189.14 16.24 o 5 5 2 496.00 514.06 21.50 o 6 5 2 361.79 365.60 19.50 o 7 5 2 42.21 29.54 9.30 o 8 5 2 5.28 17.50 10.98 o 9 5 2 59.95 53.60 17.27 o 0 6 2 126.98 134.07 15.82 o 1 6 2 26.28 22.16 5.55 o 2 6 2 1189.88 1128.85 25.14 o 3 6 2 433.57 493.83 19.37 o 4 6 2 532.60 542.02 21.48 o 5 6 2 4228.48 4353.80 60.86 o 6 6 2 536.99 591.34 24.71 o 7 6 2 197.66 166.96 18.00 o 8 6 2 17.70 33.67 12.81 o 9 6 2 290.28 352.62 30.70 o 1 7 2 479.85 449.79 19.94 o 2 7 2 1.44 -1.48 7.01 o 3 7 2 227.79 242.39 17.49 o 4 7 2 59.33 52.20 9.64 o 5 7 2 464.21 575.21 28.37 o 6 7 2 147.26 160.01 23.25 o 7 7 2 54.14 31.74 11.67 o 8 7 2 4.07 14.25 12.73 o 0 8 2 32.11 29.86 11.59 o 1 8 2 91.21 97.60 13.57 o 2 8 2 5.20 0.15 7.85 o 3 8 2 1742.96 1776.91 65.06 o 4 8 2 25.58 12.13 10.00 o 5 8 2 13.67 15.35 11.90 o 6 8 2 35.97 17.31 12.77 o 7 8 2 137.70 127.31 17.95 o 1 9 2 9.96 21.88 10.45 o 2 9 2 367.50 369.50 31.13 o 3 9 2 1033.10 1060.27 40.82 o 4 9 2 76.62 77.26 15.43 o 5 9 2 172.83 183.73 29.47 o 0 10 2 150.17 156.94 75.76 o 1 10 2 989.81 999.22 42.25 o 2 10 2 5.88 10.31 12.41 o 3 10 2 80.32 88.56 18.65 o 1 0 3 93.11 86.74 9.83 o 2 0 3 4377.73 4515.30 58.79 o 3 0 3 29.28 28.68 8.52 o 4 0 3 52.77 53.60 10.68 o 5 0 3 65.49 57.08 12.01 o 6 0 3 1233.23 1297.43 41.68 o 7 0 3 422.78 403.94 28.93 o 8 0 3 3.76 -1.99 10.54 o 9 0 3 400.91 436.84 33.93 o 10 0 3 47.50 20.98 15.75 o 0 1 3 9.46 4.44 4.10 o 1 1 3 61.47 60.12 5.44 o 2 1 3 402.08 421.80 13.16 o 3 1 3 292.31 308.63 13.12 o 4 1 3 426.75 444.12 17.75 o 5 1 3 200.18 193.82 13.27 o 6 1 3 478.77 504.68 20.78 o 7 1 3 0.38 5.73 6.86 o 8 1 3 1565.56 1472.32 37.15 o 9 1 3 122.21 90.23 13.45 o 10 1 3 133.43 146.40 20.63 o 1 2 3 980.61 1002.31 17.13 o 2 2 3 102.63 100.13 7.01 o 3 2 3 187.53 186.03 10.82 o 4 2 3 498.38 465.63 16.40 o 5 2 3 8.78 -0.24 5.27 o 6 2 3 1183.86 1195.65 34.56 o 7 2 3 6.18 6.30 6.65 o 8 2 3 41.47 34.91 9.54 o 9 2 3 4.68 6.44 10.58 o 0 3 3 19376.36 17389.41 136.53 o 1 3 3 41.24 38.65 4.84 o 2 3 3 44.83 27.35 5.08 o 3 3 3 0.04 2.67 4.02 o 4 3 3 10.36 8.14 4.92 o 5 3 3 193.87 177.60 18.96 o 6 3 3 182.09 159.32 13.35 o 7 3 3 54.25 42.74 12.97 o 8 3 3 1444.26 1528.93 45.84 o 9 3 3 41.34 37.09 13.58 o 1 4 3 919.71 911.44 17.71 o 2 4 3 53.04 41.74 6.06 o 3 4 3 245.47 216.88 11.40 o 4 4 3 504.52 485.30 19.26 o 5 4 3 19.77 18.47 8.38 o 6 4 3 1018.60 999.23 35.45 o 7 4 3 22.13 20.36 10.38 o 8 4 3 12.84 15.84 11.05 o 9 4 3 3.06 20.11 13.57 o 0 5 3 146.98 125.63 12.76 o 1 5 3 76.11 71.95 10.50 o 2 5 3 1225.90 1203.66 27.49 o 3 5 3 370.36 369.98 18.20 o 4 5 3 95.49 79.69 10.20 o 5 5 3 171.66 162.82 15.44 o 6 5 3 28.15 24.13 10.46 o 7 5 3 16.05 22.20 10.73 o 8 5 3 1602.64 1578.79 53.09 o 1 6 3 18.50 14.49 6.95 o 2 6 3 2472.67 2482.17 40.51 o 3 6 3 32.00 31.55 8.50 o 4 6 3 48.74 43.59 9.77 o 5 6 3 20.12 13.78 9.38 o 6 6 3 633.35 673.15 33.46 o 7 6 3 242.31 198.72 20.48 o 8 6 3 2.72 5.81 13.34 o 0 7 3 225.39 230.75 27.42 o 1 7 3 3.24 8.02 9.38 o 2 7 3 23.54 9.75 10.20 o 3 7 3 29.52 30.61 10.06 o 4 7 3 726.12 712.45 27.95 o 5 7 3 25.56 18.19 10.57 o 6 7 3 914.96 910.77 36.29 o 7 7 3 25.95 25.36 13.94 o 1 8 3 230.61 242.09 32.40 o 2 8 3 44.07 49.38 14.34 o 3 8 3 24.41 34.89 12.18 o 4 8 3 175.37 201.11 22.12 o 5 8 3 0.24 0.02 12.76 o 0 9 3 3746.83 3936.36 132.91 o 1 9 3 60.53 47.00 21.97 o 2 9 3 226.18 245.29 38.38 o 3 9 3 14.17 15.37 14.97 o 0 0 4 3081.36 3172.82 88.61 o 1 0 4 20.52 13.07 8.24 o 2 0 4 275.24 305.35 22.89 o 3 0 4 853.52 806.99 34.47 o 4 0 4 758.04 783.97 37.06 o 5 0 4 2395.15 2379.21 105.24 o 6 0 4 586.26 600.25 34.95 o 7 0 4 0.89 -8.01 10.49 o 8 0 4 103.03 86.24 18.96 o 1 1 4 1679.32 1805.43 33.00 o 2 1 4 3.41 2.25 5.34 o 3 1 4 68.89 54.78 8.68 o 4 1 4 482.28 450.73 20.43 o 5 1 4 1.19 1.29 6.49 o 6 1 4 675.90 665.14 27.83 o 7 1 4 37.42 37.96 9.68 o 8 1 4 0.37 3.01 9.33 o 0 2 4 252.77 243.43 23.64 o 1 2 4 135.50 139.53 10.78 o 2 2 4 1152.53 1130.54 26.74 o 3 2 4 269.38 257.81 15.66 o 4 2 4 1.07 4.59 5.95 o 5 2 4 83.01 76.99 11.22 o 6 2 4 5.14 3.43 7.55 o 7 2 4 37.64 44.04 10.48 o 8 2 4 1013.76 1062.55 35.17 o 1 3 4 231.60 264.76 15.33 o 2 3 4 2124.57 1992.67 39.30 o 3 3 4 332.85 322.16 17.37 o 4 3 4 404.42 402.51 19.70 o 5 3 4 8.10 4.54 7.09 o 6 3 4 65.14 61.65 10.93 o 7 3 4 1224.04 1217.62 43.29 o 8 3 4 211.04 214.12 22.82 o 0 4 4 28.21 27.14 8.98 o 1 4 4 447.50 418.38 18.67 o 2 4 4 327.11 353.89 17.99 o 3 4 4 11.58 14.59 6.83 o 4 4 4 256.44 204.60 16.46 o 5 4 4 0.15 5.44 8.83 o 6 4 4 57.57 38.87 12.54 o 7 4 4 213.26 243.51 32.53 o 1 5 4 881.96 885.23 26.01 o 2 5 4 1.21 0.94 6.72 o 3 5 4 9.11 12.51 8.87 o 4 5 4 360.58 354.11 24.10 o 5 5 4 5.01 -6.43 10.02 o 6 5 4 593.14 687.15 38.85 o 7 5 4 10.34 17.70 13.42 o 0 6 4 1245.07 1393.93 71.68 o 1 6 4 6.49 -4.20 9.42 o 2 6 4 10.35 1.02 8.92 o 3 6 4 282.83 277.76 25.48 o 4 6 4 707.51 795.05 60.77 o 5 6 4 1078.27 1115.62 45.80 o 6 6 4 170.53 147.06 26.06 o 1 7 4 880.66 933.45 46.54 o 2 7 4 0.82 7.66 15.13 o 3 7 4 61.67 68.22 20.63 o 4 7 4 252.69 317.98 64.93 o 0 8 4 177.97 147.48 48.43 o 1 8 4 51.01 47.57 19.93 o 2 8 4 435.84 415.52 71.62 o 1 0 5 1.02 -6.90 11.00 o 2 0 5 33.32 47.94 17.07 o 3 0 5 1840.94 1887.53 91.99 o 4 0 5 2.73 -12.17 12.17 o 5 0 5 363.01 345.69 38.02 o 6 0 5 0.06 1.03 13.35 o 0 1 5 17.65 8.97 11.57 o 1 1 5 212.57 216.35 17.48 o 2 1 5 33.73 12.38 12.87 o 3 1 5 1579.61 1733.77 49.03 o 4 1 5 93.55 75.83 13.76 o 5 1 5 24.67 14.77 10.43 o 6 1 5 9.91 18.56 10.84 o 1 2 5 319.33 326.28 21.14 o 2 2 5 8.63 -2.80 9.51 o 3 2 5 244.10 236.71 20.12 o 4 2 5 0.32 9.95 9.78 o 5 2 5 438.53 406.91 26.96 o 6 2 5 2.91 2.72 9.92 o 0 3 5 20.42 33.11 14.77 o 1 3 5 19.42 20.20 8.80 o 2 3 5 164.30 158.05 16.54 o 3 3 5 219.97 174.12 23.97 o 4 3 5 6.57 8.65 10.28 o 5 3 5 2531.68 2469.52 52.13 o 6 3 5 35.86 45.79 15.70 o 1 4 5 161.25 150.54 16.34 o 2 4 5 7.33 10.13 9.05 o 3 4 5 271.15 255.48 21.22 o 4 4 5 2.24 -1.94 10.56 o 5 4 5 475.68 491.72 40.95 o 0 5 5 4.57 -10.49 13.72 o 1 5 5 10.67 10.09 11.39 o 2 5 5 43.13 44.38 15.18 o 3 5 5 1752.99 1662.67 99.93 o 4 5 5 49.47 49.99 16.18 o 1 6 5 0.11 10.60 24.03 o 2 6 5 17.90 17.57 14.89 o 0 0 6 2318.58 2709.50 156.08 o 1 0 6 7.21 11.25 24.67 o 2 0 6 16.41 23.60 19.66 o 1 1 6 619.37 660.73 39.61 o 2 1 6 14.01 16.19 12.39 o 0 2 6 82.76 94.12 29.90 o 1 2 6 17.16 11.67 13.95 o