# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_I _shelx_title ' rawia2 in C 1 2/m 1' _shelx_refln_list_code 4 _shelx_F_calc_maximum 135.91 _exptl_crystal_F_000 232.00 _reflns_d_resolution_high 0.7116 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y, -z' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z' '-x, -y, -z' 'x, -y, z' '-x+1/2, -y+1/2, -z' 'x+1/2, -y+1/2, z' _cell_length_a 9.3555 _cell_length_b 3.6432 _cell_length_c 6.6887 _cell_angle_alpha 90.000 _cell_angle_beta 111.669 _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 2 0 0 6781.36 6867.28 65.81 o 4 0 0 80.71 131.00 2.80 o 6 0 0 6670.81 6893.34 24.53 o 8 0 0 4107.65 4151.71 35.69 o 10 0 0 1044.12 1031.50 20.68 o 12 0 0 26.96 28.52 1.89 o 1 1 0 2356.01 2730.76 28.15 o 3 1 0 702.16 502.75 4.61 o 5 1 0 3498.03 3624.92 32.18 o 7 1 0 156.52 187.79 4.57 o 9 1 0 146.52 150.55 3.59 o 11 1 0 909.96 924.82 13.15 o 0 2 0 18472.43 20057.18 215.80 o 2 2 0 3281.39 3516.26 64.24 o 4 2 0 35.15 46.30 3.40 o 6 2 0 4124.50 4395.15 22.91 o 8 2 0 3098.23 3123.02 47.07 o 10 2 0 856.22 816.37 13.21 o 1 3 0 806.72 869.47 9.92 o 3 3 0 866.46 930.53 10.68 o 5 3 0 1895.05 2003.68 23.16 o 7 3 0 103.49 117.22 4.79 o 9 3 0 132.28 152.97 13.67 o 0 4 0 5021.81 4945.88 43.19 o 2 4 0 1226.16 1264.21 14.75 o 4 4 0 8.39 34.99 17.73 o 6 4 0 1737.00 1679.02 72.35 o 1 5 0 302.91 308.45 10.91 o -12 0 1 1049.86 1066.30 15.48 o -10 0 1 13.97 13.97 0.87 o -8 0 1 1134.78 1198.49 23.65 o -6 0 1 7090.07 7098.31 154.65 o -4 0 1 2565.27 2575.15 87.28 o -2 0 1 193.64 164.25 2.06 o 0 0 1 5872.05 4924.25 119.03 o 2 0 1 11264.51 11981.57 166.88 o 4 0 1 3614.49 3473.80 26.03 o 6 0 1 497.65 523.74 7.36 o 8 0 1 1543.28 1584.27 32.29 o 10 0 1 1479.60 1480.35 17.21 o -11 1 1 965.98 959.20 11.55 o -9 1 1 2067.65 2058.93 19.36 o -7 1 1 3068.69 3085.01 12.65 o -5 1 1 123.33 118.35 2.43 o -3 1 1 3840.67 3962.52 61.68 o -1 1 1 12720.67 13220.54 91.31 o 1 1 1 3230.09 3433.38 59.56 o 3 1 1 908.83 1003.00 5.67 o 5 1 1 2587.02 2481.56 10.74 o 7 1 1 3172.32 3169.27 15.66 o 9 1 1 68.42 71.15 2.46 o 11 1 1 68.66 71.17 2.88 o -10 2 1 6.65 11.78 2.88 o -8 2 1 848.68 843.10 18.46 o -6 2 1 4730.92 4883.88 23.33 o -4 2 1 1969.29 2039.43 45.86 o -2 2 1 110.29 104.99 5.67 o 0 2 1 2790.07 2767.93 81.84 o 2 2 1 6351.14 6704.24 159.20 o 4 2 1 2399.70 2396.59 19.97 o 6 2 1 284.72 292.76 6.43 o 8 2 1 1218.00 1178.73 37.85 o 10 2 1 1260.79 1244.54 17.07 o -9 3 1 1307.66 1320.61 81.61 o -7 3 1 1522.27 1636.81 52.11 o -5 3 1 67.23 73.42 3.29 o -3 3 1 1737.29 1961.90 15.00 o -1 3 1 4105.28 4354.85 21.75 o 1 3 1 1170.20 1237.23 15.30 o 3 3 1 304.05 311.98 6.68 o 5 3 1 1399.46 1428.95 20.05 o 7 3 1 1871.26 1849.08 19.15 o 9 3 1 68.35 73.81 10.82 o -8 4 1 459.90 455.01 10.72 o -6 4 1 2335.71 2324.02 31.89 o -4 4 1 1057.78 1032.52 30.37 o -2 4 1 52.26 51.04 3.07 o 0 4 1 1083.83 1130.70 14.56 o 2 4 1 2614.14 2655.39 32.83 o 4 4 1 1180.61 1198.59 32.34 o 6 4 1 96.22 85.95 6.34 o -1 5 1 1533.22 1443.28 19.53 o 1 5 1 441.54 426.95 10.95 o -12 0 2 1950.84 1863.43 19.93 o -10 0 2 1910.48 1911.64 32.87 o -8 0 2 634.15 636.95 8.45 o -6 0 2 2277.51 2455.72 13.60 o -4 0 2 14553.28 14324.89 149.22 o -2 0 2 9594.46 9315.84 101.00 o 0 0 2 852.97 735.53 15.47 o 2 0 2 8664.44 8466.48 155.07 o 4 0 2 6589.31 6631.66 100.78 o 6 0 2 3264.00 3150.64 48.70 o 8 0 2 0.22 0.16 1.47 o 10 0 2 716.93 694.81 12.55 o -11 1 2 4.06 3.78 0.97 o -9 1 2 587.89 604.02 6.53 o -7 1 2 2992.75 3091.83 21.90 o -5 1 2 2596.09 2540.17 9.42 o -3 1 2 103.60 156.77 2.08 o -1 1 2 340.19 262.48 3.41 o 1 1 2 6349.00 5774.50 79.23 o 3 1 2 1854.08 1867.14 8.80 o 5 1 2 322.44 305.95 4.23 o 7 1 2 944.10 946.29 8.58 o 9 1 2 1272.31 1259.27 11.39 o -10 2 2 1523.29 1532.31 44.06 o -8 2 2 436.51 441.12 7.93 o -6 2 2 1395.52 1428.20 13.00 o -4 2 2 7675.42 7959.18 44.33 o -2 2 2 5064.52 5275.23 60.46 o 0 2 2 467.92 518.75 58.75 o 2 2 2 4101.63 4106.11 121.62 o 4 2 2 4263.34 4283.48 94.80 o 6 2 2 2425.43 2372.34 42.34 o 8 2 2 0.78 -1.66 3.45 o -9 3 2 431.11 420.71 9.31 o -7 3 2 1864.41 1858.23 17.41 o -5 3 2 1388.09 1445.75 67.34 o -3 3 2 19.26 24.09 6.53 o -1 3 2 536.03 571.92 9.10 o 1 3 2 2993.45 3013.19 123.18 o 3 3 2 974.35 1019.27 45.62 o 5 3 2 101.16 109.71 4.68 o 7 3 2 682.24 696.47 12.43 o -8 4 2 193.57 188.88 6.80 o -6 4 2 592.34 578.17 10.78 o -4 4 2 2857.73 2862.65 28.54 o -2 4 2 1877.56 1809.83 17.60 o 0 4 2 196.17 193.15 6.67 o 2 4 2 1334.99 1298.58 50.56 o 4 4 2 1921.37 1829.78 28.63 o 6 4 2 1325.21 1248.99 18.13 o -1 5 2 324.54 332.22 19.78 o -12 0 3 120.15 114.65 5.04 o -10 0 3 2024.02 2016.93 28.13 o -8 0 3 1077.61 1107.53 25.34 o -6 0 3 1048.07 1033.34 9.03 o -4 0 3 2400.52 2596.10 12.38 o -2 0 3 2211.64 1852.47 9.99 o 0 0 3 6548.54 6129.00 194.82 o 2 0 3 390.53 312.05 5.47 o 4 0 3 280.81 298.26 12.60 o 6 0 3 2120.15 2104.66 39.83 o 8 0 3 1735.47 1687.74 26.10 o 10 0 3 154.70 147.91 6.44 o -11 1 3 2502.02 2450.36 25.41 o -9 1 3 134.37 139.65 3.23 o -7 1 3 574.92 568.81 6.27 o -5 1 3 10618.53 10680.29 51.59 o -3 1 3 4526.30 4333.49 19.46 o -1 1 3 1114.38 1246.09 10.81 o 1 1 3 4024.27 3911.89 49.26 o 3 1 3 4373.37 4237.22 41.61 o 5 1 3 1862.36 1838.52 26.42 o 7 1 3 4.03 2.38 1.05 o 9 1 3 682.80 636.57 9.10 o -12 2 3 101.24 128.74 14.63 o -10 2 3 1619.86 1644.69 17.35 o -8 2 3 965.17 984.86 13.10 o -6 2 3 751.87 769.79 9.58 o -4 2 3 1306.91 1347.74 11.20 o -2 2 3 1779.95 1722.37 12.54 o 0 2 3 4149.87 4139.22 150.71 o 2 2 3 299.54 322.98 42.53 o 4 2 3 242.55 244.11 6.11 o 6 2 3 1684.80 1649.82 51.00 o 8 2 3 1423.72 1357.75 40.06 o -9 3 3 87.35 94.14 4.60 o -7 3 3 382.54 390.38 9.13 o -5 3 3 4608.99 4610.62 64.60 o -3 3 3 2044.70 2024.14 16.17 o -1 3 3 362.86 351.63 7.88 o 1 3 3 1639.21 1644.57 87.09 o 3 3 3 2362.51 2314.90 141.32 o 5 3 3 1154.73 1141.92 30.39 o 7 3 3 7.92 13.13 1.88 o -8 4 3 664.75 654.80 12.29 o -6 4 3 373.40 362.40 8.55 o -4 4 3 491.41 470.11 11.50 o -2 4 3 1058.69 1057.48 17.89 o 0 4 3 1845.03 1793.18 74.36 o 2 4 3 165.37 171.40 15.17 o 4 4 3 175.62 192.75 7.12 o -12 0 4 890.56 902.60 13.60 o -10 0 4 97.24 89.87 3.98 o -8 0 4 1905.67 1948.77 41.76 o -6 0 4 4692.12 4619.22 81.01 o -4 0 4 1378.86 1368.39 13.01 o -2 0 4 1355.51 1431.15 31.06 o 0 0 4 3901.12 3723.20 105.11 o 2 0 4 4768.99 4718.85 106.43 o 4 0 4 88.42 85.35 4.76 o 6 0 4 168.17 169.70 12.26 o 8 0 4 1428.20 1382.32 18.04 o -11 1 4 1951.33 1916.72 14.79 o -9 1 4 1821.51 1808.81 11.44 o -7 1 4 748.32 739.35 12.00 o -5 1 4 415.08 385.70 6.03 o -3 1 4 4487.64 4403.02 32.48 o -1 1 4 4054.52 3724.52 30.61 o 1 1 4 1854.68 1859.56 38.92 o 3 1 4 662.39 669.41 7.14 o 5 1 4 1538.49 1565.41 20.89 o 7 1 4 2067.63 2022.11 18.26 o -12 2 4 726.34 761.40 13.51 o -10 2 4 78.27 77.56 4.08 o -8 2 4 1415.69 1419.93 14.51 o -6 2 4 3251.26 3262.33 73.81 o -4 2 4 978.63 998.81 10.44 o -2 2 4 684.24 703.78 13.04 o 0 2 4 2523.45 2510.09 91.28 o 2 2 4 3320.77 3245.38 135.64 o 4 2 4 103.15 104.94 4.56 o 6 2 4 129.39 138.62 12.87 o -9 3 4 1259.77 1221.13 15.82 o -7 3 4 434.69 437.30 8.79 o -5 3 4 306.88 303.77 6.96 o -3 3 4 2465.74 2464.39 19.37 o -1 3 4 2149.99 2097.02 72.09 o 1 3 4 761.00 738.23 14.69 o 3 3 4 436.36 424.58 29.43 o 5 3 4 1091.13 1104.78 22.66 o -6 4 4 1595.47 1516.15 17.99 o -4 4 4 469.63 447.89 16.60 o -2 4 4 212.79 228.83 13.54 o 0 4 4 1162.27 1145.07 39.56 o 2 4 4 1614.84 1582.94 57.07 o -12 0 5 906.95 905.59 29.46 o -10 0 5 678.91 710.99 11.54 o -8 0 5 2.52 4.28 1.31 o -6 0 5 462.28 507.30 14.18 o -4 0 5 2704.74 2606.64 38.04 o -2 0 5 1020.16 982.76 12.40 o 0 0 5 128.24 108.13 3.91 o 2 0 5 1017.69 1035.07 29.36 o 4 0 5 1623.32 1656.15 17.35 o 6 0 5 704.31 729.80 18.97 o -11 1 5 203.97 183.69 4.37 o -9 1 5 3016.01 2990.68 22.11 o -7 1 5 3942.75 3874.83 26.71 o -5 1 5 1348.42 1320.23 13.97 o -3 1 5 1356.35 1303.60 11.82 o -1 1 5 4148.01 4061.12 58.25 o 1 1 5 3983.82 3875.61 68.28 o 3 1 5 244.54 241.10 4.81 o 5 1 5 393.25 380.06 7.93 o 7 1 5 1144.63 1152.25 21.83 o -10 2 5 587.85 612.85 23.58 o -8 2 5 1.76 1.38 1.61 o -6 2 5 415.22 427.78 7.77 o -4 2 5 2091.70 2079.51 16.66 o -2 2 5 802.07 794.74 23.35 o 0 2 5 68.22 70.85 8.39 o 2 2 5 836.73 834.05 35.71 o 4 2 5 1305.09 1288.83 28.87 o 6 2 5 573.44 604.95 12.66 o -9 3 5 1939.69 1904.84 20.41 o -7 3 5 2323.91 2298.60 40.60 o -5 3 5 760.07 769.05 11.58 o -3 3 5 637.54 628.85 10.67 o -1 3 5 2235.98 2208.77 125.30 o 1 3 5 2378.64 2347.17 148.64 o 3 3 5 181.43 182.82 8.40 o -6 4 5 275.04 281.83 8.34 o -4 4 5 1203.64 1162.54 16.31 o -2 4 5 437.61 419.00 10.39 o 0 4 5 21.15 25.92 1.51 o -12 0 6 101.11 89.46 5.87 o -10 0 6 2163.71 2116.51 19.73 o -8 0 6 1124.66 1165.51 32.14 o -6 0 6 283.67 284.67 15.89 o -4 0 6 1379.09 1412.07 13.54 o -2 0 6 2169.43 2108.34 45.60 o 0 0 6 1244.82 1252.67 24.38 o 2 0 6 0.76 4.72 1.77 o 4 0 6 625.89 627.68 11.93 o 6 0 6 705.30 729.96 14.06 o -11 1 6 794.23 796.75 9.10 o -9 1 6 192.17 181.29 4.01 o -7 1 6 1165.80 1162.90 9.33 o -5 1 6 3749.30 3740.90 16.11 o -3 1 6 1018.14 1013.60 10.20 o -1 1 6 13.09 17.41 5.30 o 1 1 6 1769.84 1737.90 35.02 o 3 1 6 2324.58 2337.25 35.66 o 5 1 6 557.72 576.17 12.23 o -10 2 6 1719.74 1676.30 24.44 o -8 2 6 921.61 935.81 13.01 o -6 2 6 213.32 214.46 6.06 o -4 2 6 970.50 979.29 28.85 o -2 2 6 1680.71 1728.81 41.83 o 0 2 6 994.72 1020.94 85.93 o 2 2 6 2.76 9.56 2.35 o 4 2 6 510.84 537.78 11.67 o -9 3 6 124.81 118.92 5.73 o -7 3 6 868.50 880.26 40.77 o -5 3 6 2333.21 2308.87 27.64 o -3 3 6 635.40 606.70 11.37 o -1 3 6 21.95 26.98 4.65 o 1 3 6 1182.83 1190.00 39.35 o 3 3 6 1592.10 1655.69 58.55 o -10 0 7 25.42 32.17 2.75 o -8 0 7 1014.66 1021.15 13.63 o -6 0 7 1301.84 1275.21 15.25 o -4 0 7 889.86 866.66 12.04 o -2 0 7 166.16 172.60 5.57 o 0 0 7 815.78 810.99 12.56 o 2 0 7 1611.04 1649.77 52.70 o 4 0 7 150.13 162.35 6.89 o -11 1 7 1834.49 1843.49 14.65 o -9 1 7 913.11 935.95 18.29 o -7 1 7 122.75 123.98 3.75 o -5 1 7 1650.72 1607.51 11.81 o -3 1 7 3252.30 3140.81 18.11 o -1 1 7 435.07 441.01 10.74 o 1 1 7 34.36 50.93 5.82 o 3 1 7 1288.28 1275.10 12.68 o -10 2 7 25.79 26.13 1.38 o -8 2 7 852.31 812.70 13.19 o -6 2 7 1089.73 1102.00 14.78 o -4 2 7 657.56 648.42 11.47 o -2 2 7 142.09 153.74 5.60 o 0 2 7 701.97 719.85 16.61 o 2 2 7 1293.93 1351.94 34.18 o -7 3 7 63.90 59.13 3.32 o -5 3 7 1076.56 1076.93 45.93 o -3 3 7 2078.90 2045.79 23.81 o -1 3 7 343.59 362.57 9.90 o -10 0 8 651.68 685.29 36.34 o -8 0 8 83.30 84.38 4.58 o -6 0 8 1081.86 1059.56 14.83 o -4 0 8 1685.20 1628.82 37.18 o -2 0 8 332.44 330.62 9.47 o 0 0 8 95.30 107.93 5.36 o 2 0 8 634.19 664.11 13.32 o -9 1 8 1302.28 1364.51 12.57 o -7 1 8 746.39 748.47 9.12 o -5 1 8 47.62 52.73 1.83 o -3 1 8 658.26 655.19 8.53 o -1 1 8 1508.22 1513.04 13.44 o 1 1 8 804.72 848.33 10.68 o -8 2 8 65.54 66.79 3.59 o -6 2 8 869.53 826.76 14.06 o -4 2 8 1405.60 1372.03 18.00 o -2 2 8 284.08 289.25 8.42 o 0 2 8 70.65 73.12 4.02 o -8 0 9 709.87 760.52 14.02 o -6 0 9 43.56 44.46 3.23 o -4 0 9 547.88 567.80 11.90 o -2 0 9 1311.21 1394.34 18.85 o -7 1 9 1033.96 1066.33 11.84 o -5 1 9 717.29 732.84 9.66 o -3 1 9 3.90 3.74 1.76 o