# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_I _shelx_title ' HSO415P in Fdd2' _shelx_refln_list_code 4 _shelx_F_calc_maximum 338.93 _exptl_crystal_F_000 832.00 _reflns_d_resolution_high 0.8408 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, z' 'x+1/4, -y+1/4, z+1/4' '-x+1/4, y+1/4, z+1/4' 'x, y+1/2, z+1/2' '-x, -y+1/2, z+1/2' 'x+1/4, -y+3/4, z+3/4' '-x+1/4, y+3/4, z+3/4' 'x+1/2, y, z+1/2' '-x+1/2, -y, z+1/2' 'x+3/4, -y+1/4, z+3/4' '-x+3/4, y+1/4, z+3/4' 'x+1/2, y+1/2, z' '-x+1/2, -y+1/2, z' 'x+3/4, -y+3/4, z+1/4' '-x+3/4, y+3/4, z+1/4' _cell_length_a 11.7217 _cell_length_b 16.9448 _cell_length_c 9.8980 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _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 4 0 0 13431.43 13939.24 119.24 o 8 0 0 70.60 126.44 20.07 o 12 0 0 1262.91 1407.91 99.58 o 2 2 0 45412.48 45400.86 261.35 o 4 2 0 5975.88 6538.94 99.77 o 6 2 0 4420.93 4488.64 88.89 o 8 2 0 191.43 152.63 18.07 o 10 2 0 0.62 11.93 7.66 o 12 2 0 96.39 103.42 19.55 o 0 4 0 18.78 35.01 5.53 o 2 4 0 0.01 2.58 3.07 o 4 4 0 9488.89 10244.14 236.20 o 6 4 0 30.53 13.26 4.10 o 8 4 0 3753.24 3672.27 71.81 o 10 4 0 163.21 164.27 21.56 o 12 4 0 11.78 20.23 10.26 o 2 6 0 1583.30 2001.61 25.29 o 4 6 0 287.93 299.60 17.80 o 6 6 0 2175.29 2434.96 68.73 o 8 6 0 10.23 15.00 9.18 o 10 6 0 132.59 137.23 20.12 o 12 6 0 180.91 159.78 26.15 o 0 8 0 368.84 414.79 14.75 o 2 8 0 989.75 1076.01 19.11 o 4 8 0 333.67 342.68 18.02 o 6 8 0 8.30 24.62 6.13 o 8 8 0 124.47 163.85 19.14 o 10 8 0 8.48 15.32 10.18 o 12 8 0 13.77 30.54 12.84 o 2 10 0 12378.25 13169.93 257.42 o 4 10 0 122.94 139.63 15.05 o 6 10 0 124.16 126.22 19.15 o 8 10 0 421.29 399.48 31.60 o 10 10 0 145.63 130.22 23.43 o 12 10 0 1.93 10.39 9.89 o 0 12 0 3140.28 3393.05 132.06 o 2 12 0 1115.96 973.70 67.78 o 4 12 0 4.37 11.53 10.38 o 6 12 0 859.92 801.88 47.57 o 8 12 0 79.40 69.93 17.56 o 10 12 0 20.55 34.51 13.94 o 2 14 0 1553.23 1429.65 67.21 o 4 14 0 228.29 197.54 30.29 o 6 14 0 1757.42 1672.25 74.50 o 8 14 0 2.16 15.75 10.62 o 10 14 0 149.75 176.14 30.29 o 0 16 0 57.91 126.23 40.54 o 2 16 0 0.35 5.64 10.74 o 4 16 0 542.80 536.15 47.50 o 6 16 0 44.27 58.97 19.55 o 8 16 0 315.50 341.51 42.34 o 2 18 0 66.49 42.09 19.51 o 4 18 0 14.26 16.06 13.50 o 6 18 0 2.57 9.15 9.43 o 0 20 0 216.54 288.42 64.50 o 1 1 1 4165.08 4237.66 85.49 o 3 1 1 1251.98 1197.01 20.28 o 5 1 1 4302.44 4212.31 41.58 o 7 1 1 2426.70 2480.48 39.07 o 9 1 1 278.78 332.17 17.94 o 11 1 1 672.87 734.23 35.45 o 13 1 1 57.87 59.61 16.23 o 1 3 1 148.36 128.70 4.73 o 3 3 1 14247.71 13868.63 130.27 o 5 3 1 38.74 16.97 3.78 o 7 3 1 1011.33 1051.39 22.30 o 9 3 1 1504.77 1489.91 34.54 o 11 3 1 259.41 308.40 20.54 o 13 3 1 267.33 267.34 23.73 o 1 5 1 251.90 275.81 7.85 o 3 5 1 5684.57 5945.14 67.82 o 5 5 1 1425.64 1340.58 38.47 o 7 5 1 815.53 749.12 19.63 o 9 5 1 74.87 85.34 11.41 o 11 5 1 286.99 250.73 18.50 o 13 5 1 49.39 51.60 10.45 o 1 7 1 2247.21 2352.95 79.36 o 3 7 1 3140.56 3153.42 44.99 o 5 7 1 1011.68 1069.11 18.30 o 7 7 1 41.93 58.35 8.71 o 9 7 1 719.61 693.94 24.05 o 11 7 1 238.54 229.16 18.31 o 13 7 1 126.50 108.39 15.73 o 1 9 1 41.26 57.18 6.80 o 3 9 1 2837.85 2781.93 56.53 o 5 9 1 143.71 143.77 9.85 o 7 9 1 304.35 306.94 17.38 o 9 9 1 689.43 642.18 28.91 o 11 9 1 278.18 265.99 23.69 o 1 11 1 313.28 340.27 25.94 o 3 11 1 1519.12 1652.06 36.86 o 5 11 1 340.04 320.05 14.32 o 7 11 1 195.67 142.24 15.44 o 9 11 1 469.34 415.78 23.56 o 11 11 1 69.52 75.97 12.92 o 1 13 1 1232.01 1258.07 41.14 o 3 13 1 1387.19 1432.13 45.43 o 5 13 1 2471.70 2412.99 52.31 o 7 13 1 333.45 365.71 27.41 o 9 13 1 206.25 183.17 23.78 o 1 15 1 527.64 462.35 29.75 o 3 15 1 1173.27 1150.12 45.10 o 5 15 1 863.13 788.11 37.33 o 7 15 1 59.19 55.79 12.95 o 9 15 1 96.02 128.64 17.67 o 1 17 1 137.48 159.03 21.51 o 3 17 1 608.65 583.74 34.31 o 5 17 1 265.64 292.42 28.42 o 7 17 1 130.22 150.89 20.97 o 1 19 1 5.08 12.16 8.54 o 3 19 1 84.55 102.67 18.90 o 2 0 2 114870.77 113779.45 217.50 o 6 0 2 7215.33 7741.09 242.11 o 10 0 2 782.11 853.02 51.79 o 0 2 2 53635.92 52064.52 210.94 o 2 2 2 7990.36 6939.14 92.62 o 4 2 2 210.33 174.85 7.67 o 6 2 2 927.72 969.64 21.89 o 8 2 2 493.91 538.11 19.74 o 10 2 2 69.74 73.60 11.55 o 12 2 2 183.22 218.36 21.55 o 2 4 2 5826.21 6488.55 53.14 o 4 4 2 442.30 317.00 10.26 o 6 4 2 4295.51 4090.64 53.47 o 8 4 2 95.81 113.67 9.96 o 10 4 2 372.60 360.20 20.24 o 12 4 2 213.26 216.10 19.30 o 0 6 2 4287.90 4543.45 85.87 o 2 6 2 2.25 4.76 1.47 o 4 6 2 842.88 831.04 18.55 o 6 6 2 164.81 179.84 10.45 o 8 6 2 806.00 769.10 23.63 o 10 6 2 100.39 103.57 13.20 o 12 6 2 8.03 13.94 7.45 o 2 8 2 3748.64 3826.20 82.52 o 4 8 2 660.22 636.21 14.24 o 6 8 2 719.50 697.72 20.30 o 8 8 2 211.27 205.87 15.75 o 10 8 2 35.34 35.79 9.34 o 12 8 2 11.11 36.19 10.15 o 0 10 2 13723.47 15463.95 125.11 o 2 10 2 14.30 25.12 5.03 o 4 10 2 2185.81 2294.54 30.89 o 6 10 2 388.71 387.88 17.07 o 8 10 2 1242.67 1024.30 35.82 o 10 10 2 96.09 106.90 15.24 o 2 12 2 718.53 712.03 29.75 o 4 12 2 1029.54 996.89 28.06 o 6 12 2 1611.38 1605.72 37.23 o 8 12 2 157.66 174.38 19.13 o 10 12 2 81.21 68.85 14.42 o 0 14 2 4889.12 5199.58 175.60 o 2 14 2 125.04 126.52 17.74 o 4 14 2 1494.45 1490.43 41.44 o 6 14 2 45.66 33.82 9.70 o 8 14 2 305.67 327.76 26.86 o 2 16 2 737.39 732.18 36.00 o 4 16 2 8.16 16.34 6.49 o 6 16 2 448.43 412.02 31.53 o 8 16 2 15.69 31.51 7.53 o 0 18 2 44.35 18.84 33.17 o 2 18 2 51.02 97.66 17.49 o 4 18 2 120.27 126.59 16.84 o 1 1 3 11369.89 12653.21 203.89 o 3 1 3 11896.26 11913.83 207.20 o 5 1 3 4472.10 5450.99 245.56 o 7 1 3 68.80 79.59 8.74 o 9 1 3 1816.59 1884.06 44.60 o 11 1 3 204.56 224.28 23.58 o 13 1 3 149.15 170.39 24.52 o 1 3 3 10398.63 9849.70 102.65 o 3 3 3 8860.10 8634.59 191.54 o 5 3 3 4182.70 4047.90 49.13 o 7 3 3 705.35 705.34 19.13 o 9 3 3 11.02 15.74 9.85 o 11 3 3 767.66 705.02 27.43 o 13 3 3 40.52 67.77 14.04 o 1 5 3 624.73 702.02 13.08 o 3 5 3 1442.26 1639.83 21.57 o 5 5 3 2995.12 2885.04 34.25 o 7 5 3 256.11 230.31 12.10 o 9 5 3 339.19 340.86 17.33 o 11 5 3 52.10 53.39 10.66 o 13 5 3 163.93 163.11 18.62 o 1 7 3 106.40 116.42 5.53 o 3 7 3 981.08 1059.80 17.23 o 5 7 3 80.34 78.73 6.99 o 7 7 3 147.84 152.37 10.92 o 9 7 3 8.72 13.55 5.37 o 11 7 3 421.02 426.87 25.48 o 1 9 3 1452.53 1605.48 28.72 o 3 9 3 657.97 686.75 18.14 o 5 9 3 163.61 187.63 11.54 o 7 9 3 370.00 319.13 15.78 o 9 9 3 172.87 182.10 15.82 o 11 9 3 38.15 53.24 11.68 o 1 11 3 71.68 86.62 8.53 o 3 11 3 227.77 229.43 14.46 o 5 11 3 380.18 339.51 17.60 o 7 11 3 637.62 624.95 22.96 o 9 11 3 19.83 24.88 9.01 o 11 11 3 190.86 188.35 23.52 o 1 13 3 496.34 407.73 23.48 o 3 13 3 2027.74 1825.13 43.94 o 5 13 3 105.43 138.09 15.11 o 7 13 3 333.19 316.64 21.22 o 9 13 3 431.88 382.09 24.66 o 1 15 3 9.46 16.64 8.10 o 3 15 3 844.64 745.41 30.53 o 5 15 3 129.80 133.23 16.36 o 7 15 3 75.82 116.02 17.49 o 1 17 3 191.54 195.13 22.74 o 3 17 3 26.05 50.83 11.26 o 5 17 3 141.11 151.96 18.08 o 1 19 3 12.68 31.11 12.77 o 3 19 3 8.61 40.48 7.91 o 0 0 4 7880.34 7349.49 141.45 o 4 0 4 8564.45 9232.59 166.02 o 8 0 4 2289.99 2378.81 76.59 o 12 0 4 175.85 221.04 38.57 o 2 2 4 1589.82 1366.42 31.95 o 4 2 4 2158.62 2102.72 43.62 o 6 2 4 771.00 808.13 20.62 o 8 2 4 162.67 152.54 11.34 o 10 2 4 169.08 163.59 18.21 o 12 2 4 4.08 2.56 10.22 o 0 4 4 4798.66 4609.49 59.48 o 2 4 4 853.13 806.34 13.62 o 4 4 4 1601.06 1413.41 23.12 o 6 4 4 584.74 480.65 15.54 o 8 4 4 695.70 612.61 19.55 o 10 4 4 146.82 134.27 13.99 o 12 4 4 75.28 77.75 15.27 o 2 6 4 1279.18 1329.61 21.68 o 4 6 4 482.43 461.08 12.91 o 6 6 4 655.20 597.07 17.26 o 8 6 4 278.35 272.88 14.07 o 10 6 4 62.08 52.14 9.24 o 12 6 4 86.53 87.56 15.44 o 0 8 4 6097.95 6118.15 88.73 o 2 8 4 1030.85 1043.10 25.16 o 4 8 4 1701.37 1856.98 29.92 o 6 8 4 226.85 245.27 13.07 o 8 8 4 684.52 576.09 22.09 o 10 8 4 68.98 82.06 12.81 o 2 10 4 952.05 933.71 22.26 o 4 10 4 30.20 66.17 7.87 o 6 10 4 3115.92 2903.71 42.59 o 8 10 4 241.46 282.68 16.84 o 10 10 4 253.40 223.63 21.93 o 0 12 4 2854.73 2888.01 81.03 o 2 12 4 155.13 148.85 12.65 o 4 12 4 624.43 601.81 22.51 o 6 12 4 205.64 209.41 16.49 o 8 12 4 764.98 651.51 29.98 o 10 12 4 23.24 30.45 7.13 o 2 14 4 3037.16 3039.13 58.34 o 4 14 4 43.03 69.37 10.40 o 6 14 4 86.69 91.55 12.72 o 8 14 4 22.55 22.55 6.44 o 0 16 4 1352.87 1412.98 68.96 o 2 16 4 1.80 9.59 5.98 o 4 16 4 107.17 156.60 17.10 o 6 16 4 21.58 22.64 6.19 o 2 18 4 71.04 99.85 18.62 o 4 18 4 60.78 87.70 13.07 o 1 1 5 227.99 301.26 11.87 o 3 1 5 8356.99 9452.77 158.83 o 5 1 5 461.89 482.74 14.91 o 7 1 5 1005.85 990.88 27.19 o 9 1 5 526.59 534.46 24.83 o 11 1 5 287.77 251.41 24.54 o 1 3 5 2403.73 2656.49 63.60 o 3 3 5 3105.59 2652.60 52.39 o 5 3 5 2605.50 2432.73 62.68 o 7 3 5 227.32 203.16 11.72 o 9 3 5 445.13 399.43 19.15 o 11 3 5 120.15 148.50 18.43 o 1 5 5 2536.35 2516.13 31.56 o 3 5 5 212.80 234.58 8.46 o 5 5 5 558.29 497.96 14.36 o 7 5 5 15.24 23.72 6.66 o 9 5 5 54.14 80.63 10.30 o 11 5 5 217.05 223.59 21.22 o 1 7 5 151.83 153.43 6.96 o 3 7 5 274.02 304.12 9.59 o 5 7 5 203.96 231.02 10.37 o 7 7 5 59.15 58.32 9.69 o 9 7 5 63.55 69.38 14.63 o 11 7 5 13.34 16.77 7.88 o 1 9 5 619.08 608.47 16.56 o 3 9 5 176.59 189.55 9.75 o 5 9 5 686.70 631.51 29.21 o 7 9 5 326.51 304.70 16.69 o 9 9 5 11.69 13.25 7.93 o 1 11 5 1166.51 1128.79 24.28 o 3 11 5 85.73 112.61 9.91 o 5 11 5 1153.67 1143.55 31.75 o 7 11 5 12.51 24.61 6.39 o 9 11 5 252.36 204.03 23.85 o 1 13 5 410.15 371.81 19.27 o 3 13 5 1244.33 1211.74 35.80 o 5 13 5 78.17 86.01 12.07 o 7 13 5 183.06 170.74 16.53 o 1 15 5 91.54 111.25 15.83 o 3 15 5 126.85 137.38 17.02 o 5 15 5 83.33 103.09 15.07 o 7 15 5 18.55 35.77 8.27 o 1 17 5 292.10 363.28 48.82 o 3 17 5 3.84 40.28 10.94 o 2 0 6 1295.79 1230.69 44.87 o 6 0 6 1662.18 1607.56 49.53 o 10 0 6 59.00 74.20 19.42 o 0 2 6 1225.00 1184.12 31.50 o 2 2 6 735.20 750.78 21.02 o 4 2 6 845.26 771.69 23.23 o 6 2 6 305.96 292.86 15.69 o 8 2 6 947.88 890.23 36.57 o 10 2 6 10.01 27.72 7.40 o 2 4 6 149.46 176.70 11.02 o 4 4 6 708.71 683.25 18.96 o 6 4 6 1674.39 1623.10 35.05 o 8 4 6 274.24 276.29 17.77 o 10 4 6 291.18 361.42 21.71 o 0 6 6 1530.18 1660.22 60.84 o 2 6 6 318.35 315.02 12.85 o 4 6 6 478.31 529.98 17.04 o 6 6 6 363.54 340.98 14.84 o 8 6 6 138.53 154.49 13.81 o 10 6 6 107.18 110.44 13.70 o 2 8 6 1202.58 1162.36 32.96 o 4 8 6 754.86 714.13 28.18 o 6 8 6 933.38 944.78 38.61 o 8 8 6 64.30 91.14 12.27 o 10 8 6 97.92 91.72 17.03 o 0 10 6 319.25 265.99 43.31 o 2 10 6 235.50 272.52 15.24 o 4 10 6 423.26 387.56 17.78 o 6 10 6 6.60 10.57 4.88 o 8 10 6 516.68 482.16 27.71 o 2 12 6 738.29 701.44 24.45 o 4 12 6 64.08 74.70 10.82 o 6 12 6 292.17 263.69 20.67 o 8 12 6 51.74 69.03 13.98 o 0 14 6 1319.59 1272.19 60.37 o 2 14 6 0.89 18.67 6.54 o 4 14 6 24.75 55.66 11.90 o 6 14 6 24.80 43.86 9.37 o 2 16 6 135.37 182.32 25.40 o 4 16 6 1.99 27.38 9.69 o 1 1 7 1062.22 985.40 21.46 o 3 1 7 273.01 297.13 12.40 o 5 1 7 636.43 652.91 23.28 o 7 1 7 240.44 228.70 18.35 o 9 1 7 106.15 111.77 17.07 o 11 1 7 51.98 69.20 12.51 o 1 3 7 294.32 245.45 13.91 o 3 3 7 694.45 694.94 23.67 o 5 3 7 234.93 235.76 17.52 o 7 3 7 197.52 203.24 17.64 o 9 3 7 211.48 250.79 20.48 o 11 3 7 28.57 58.74 11.32 o 1 5 7 97.04 79.96 8.89 o 3 5 7 588.23 565.07 19.95 o 5 5 7 151.32 140.98 12.00 o 7 5 7 289.96 301.37 21.56 o 9 5 7 57.43 82.32 12.73 o 1 7 7 3.07 8.52 4.70 o 3 7 7 24.99 36.14 9.10 o 5 7 7 452.54 414.60 21.12 o 7 7 7 47.34 48.18 10.19 o 9 7 7 17.23 24.25 7.85 o 1 9 7 678.88 650.49 29.71 o 3 9 7 329.06 302.59 22.77 o 5 9 7 665.83 584.13 28.94 o 7 9 7 57.46 66.50 12.03 o 9 9 7 103.84 131.13 17.05 o 1 11 7 202.15 221.78 24.21 o 3 11 7 1731.74 1740.24 59.37 o 5 11 7 184.78 197.00 20.19 o 7 11 7 177.22 205.17 24.81 o 1 13 7 628.70 601.85 45.18 o 3 13 7 120.69 141.65 21.07 o 5 13 7 241.11 219.72 25.72 o 1 15 7 127.71 112.45 25.41 o 3 15 7 36.35 80.86 20.09 o 0 0 8 1017.70 1025.47 47.84 o 4 0 8 140.46 130.54 18.08 o 8 0 8 132.81 110.41 24.00 o 2 2 8 283.40 269.65 13.12 o 4 2 8 364.89 350.53 24.27 o 6 2 8 929.89 837.78 30.97 o 8 2 8 45.72 45.23 9.80 o 10 2 8 12.39 18.56 8.05 o 0 4 8 665.70 659.39 31.29 o 2 4 8 151.20 139.76 12.64 o 4 4 8 267.03 271.30 15.76 o 6 4 8 162.25 157.46 17.22 o 8 4 8 496.94 515.03 25.90 o 2 6 8 448.64 473.09 19.05 o 4 6 8 201.76 203.15 14.85 o 6 6 8 47.29 62.60 12.37 o 8 6 8 96.96 99.54 15.91 o 0 8 8 448.52 442.97 42.39 o 2 8 8 311.05 274.66 22.06 o 4 8 8 374.51 347.62 20.77 o 6 8 8 85.68 140.17 18.03 o 8 8 8 76.70 82.66 13.92 o 2 10 8 2.81 9.42 6.98 o 4 10 8 145.24 145.32 18.51 o 6 10 8 44.52 53.01 12.67 o 0 12 8 160.55 147.05 33.63 o 2 12 8 21.82 18.59 7.07 o 4 12 8 3.14 9.38 5.74 o 2 14 8 17.72 36.73 14.56 o 1 1 9 296.94 299.69 14.52 o 3 1 9 108.59 105.42 12.01 o 5 1 9 277.12 260.98 19.70 o 7 1 9 62.06 62.34 11.16 o 1 3 9 214.13 200.74 14.42 o 3 3 9 307.30 298.82 16.83 o 5 3 9 61.25 77.78 11.59 o 7 3 9 116.58 112.51 14.77 o 1 5 9 100.44 92.12 10.88 o 3 5 9 20.67 30.01 6.26 o 5 5 9 432.08 455.75 24.75 o 7 5 9 117.78 139.31 18.03 o 1 7 9 158.85 181.08 19.86 o 3 7 9 147.15 153.94 15.44 o 5 7 9 2.31 15.89 6.98 o 7 7 9 152.61 179.70 26.73 o 1 9 9 122.94 123.25 16.26 o 3 9 9 646.77 535.94 38.31 o 5 9 9 110.78 101.80 21.61 o 1 11 9 474.88 471.63 29.00 o 3 11 9 151.94 178.30 20.41 o 2 0 10 2.37 12.95 6.09 o 6 0 10 87.97 79.44 21.76 o 0 2 10 118.16 125.42 16.39 o 2 2 10 42.49 46.73 7.92 o 4 2 10 88.95 111.18 14.14 o 6 2 10 51.55 64.04 11.10 o 2 4 10 63.94 71.35 10.25 o 4 4 10 57.23 56.58 10.24 o 6 4 10 113.70 135.11 15.41 o 0 6 10 185.05 220.61 22.54 o 2 6 10 68.69 68.96 11.14 o 4 6 10 26.14 39.20 9.78 o 6 6 10 16.77 25.65 8.23 o 2 8 10 181.90 199.41 22.88 o 4 8 10 81.97 75.18 16.51 o 0 10 10 37.21 22.33 10.57 o 2 10 10 37.62 42.92 9.93 o 1 1 11 7.17 18.55 5.06 o 3 1 11 238.30 268.05 21.15 o 1 3 11 256.11 263.36 17.99 o 3 3 11 9.49 16.34 5.48 o 1 5 11 124.80 126.63 12.99 o 3 5 11 231.61 235.13 22.88 o 1 7 11 148.41 148.65 19.07 o