# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_shelxl _shelx_title ' 2009src0404 in P-1' _shelx_refln_list_code 4 _shelx_F_calc_maximum 276.49 _exptl_crystal_F_000 792.00 _reflns_d_resolution_high 0.7696 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 10.1145 _cell_length_b 10.9859 _cell_length_c 15.0878 _cell_angle_alpha 72.775 _cell_angle_beta 72.933 _cell_angle_gamma 73.224 _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 12749.60 11793.24 329.39 o 3 0 0 6663.88 6475.56 178.07 o 4 0 0 9699.84 9753.11 216.79 o 5 0 0 320.24 288.57 28.26 o 6 0 0 291.38 246.98 35.96 o 7 0 0 803.17 900.43 51.05 o 8 0 0 297.53 360.49 38.01 o 9 0 0 355.62 262.86 49.22 o 10 0 0 581.49 679.31 69.69 o 11 0 0 19.20 33.66 52.45 o 12 0 0 290.12 277.62 130.91 o -12 1 0 180.89 88.06 107.14 o -11 1 0 395.14 359.09 83.65 o -10 1 0 0.30 -15.29 45.69 o -9 1 0 2.56 -30.56 34.41 o -8 1 0 4346.84 4171.11 189.43 o -7 1 0 62.70 53.92 25.35 o -6 1 0 1113.50 1206.48 87.84 o -5 1 0 659.24 689.60 48.38 o -4 1 0 10371.15 10657.38 255.78 o -3 1 0 733.45 700.71 43.98 o -2 1 0 66243.98 61144.32 1582.05 o -1 1 0 0.06 15.94 10.47 o 2 1 0 1169.51 1206.02 34.82 o 3 1 0 3.60 44.99 14.27 o 4 1 0 6.35 15.41 17.33 o 5 1 0 1980.53 2066.61 64.10 o 6 1 0 11.76 3.84 16.64 o 7 1 0 9.76 15.08 22.23 o 8 1 0 1725.78 1771.15 103.47 o 9 1 0 118.33 105.96 34.79 o 10 1 0 146.51 191.55 40.84 o 11 1 0 80.57 44.72 54.12 o 12 1 0 340.99 266.99 157.50 o -11 2 0 632.28 554.03 111.99 o -10 2 0 451.86 321.46 74.18 o -9 2 0 119.83 128.33 44.03 o -8 2 0 440.61 523.16 49.83 o -7 2 0 181.77 93.53 44.74 o -6 2 0 854.76 841.10 105.51 o -5 2 0 949.36 949.89 61.43 o -4 2 0 2727.99 2858.32 114.15 o -3 2 0 1784.72 1856.56 55.86 o -2 2 0 1664.39 1792.60 55.30 o -1 2 0 797.27 744.43 29.60 o 0 2 0 15716.85 15134.21 350.77 o 1 2 0 237.40 290.72 24.11 o 2 2 0 864.09 786.73 46.32 o 3 2 0 518.03 496.93 24.98 o 4 2 0 15118.91 14916.17 351.96 o 5 2 0 10.61 -2.31 14.20 o 6 2 0 496.89 496.66 29.17 o 7 2 0 462.43 426.40 58.81 o 8 2 0 230.24 319.38 49.59 o 9 2 0 119.96 119.88 53.03 o 10 2 0 71.55 148.21 57.17 o 11 2 0 3.66 -3.06 68.80 o 12 2 0 120.95 -37.40 113.75 o -11 3 0 26.89 40.33 81.33 o -10 3 0 392.04 213.97 103.73 o -9 3 0 173.97 199.72 58.56 o -8 3 0 18.90 89.69 53.55 o -7 3 0 470.74 520.11 63.20 o -6 3 0 98.89 106.55 42.23 o -5 3 0 58.33 89.14 22.15 o -4 3 0 1971.26 1830.31 68.58 o -3 3 0 2028.71 1895.62 64.35 o -2 3 0 25.12 80.64 18.54 o -1 3 0 83.12 65.44 16.08 o 0 3 0 14202.04 13801.58 280.16 o 1 3 0 0.45 54.65 22.85 o 2 3 0 23931.18 23103.23 603.23 o 3 3 0 349.65 366.55 26.44 o 4 3 0 228.78 166.20 19.54 o 5 3 0 1431.54 1398.41 55.19 o 6 3 0 337.28 322.01 33.94 o 7 3 0 743.01 838.40 39.49 o 8 3 0 239.29 310.27 32.97 o 9 3 0 501.72 500.31 60.72 o 10 3 0 96.37 179.05 63.12 o 11 3 0 21.50 47.08 69.68 o 12 3 0 1682.74 1801.24 257.97 o -10 4 0 342.98 256.92 90.99 o -9 4 0 66.36 185.19 80.63 o -8 4 0 2204.95 2629.43 192.21 o -7 4 0 60.49 8.07 41.83 o -6 4 0 2426.91 2437.89 99.38 o -5 4 0 344.08 294.38 30.00 o -4 4 0 501.52 549.93 37.53 o -3 4 0 272.94 273.15 24.87 o -2 4 0 12248.48 12332.00 225.60 o -1 4 0 3649.04 3656.67 82.87 o 0 4 0 172.92 144.18 22.47 o 1 4 0 142.48 165.87 23.01 o 2 4 0 333.06 376.60 52.48 o 3 4 0 2079.78 2041.42 69.81 o 4 4 0 9446.77 9413.33 230.52 o 5 4 0 768.95 781.76 34.71 o 6 4 0 16.41 35.69 21.73 o 7 4 0 109.68 87.85 22.24 o 8 4 0 1.01 7.66 26.51 o 9 4 0 27.71 26.12 27.75 o 10 4 0 758.03 916.87 67.80 o 11 4 0 4.61 -67.49 76.31 o 12 4 0 621.33 459.50 390.40 o -10 5 0 698.76 1200.87 155.32 o -9 5 0 37.76 122.57 106.58 o -8 5 0 36.91 -47.61 81.88 o -7 5 0 801.65 762.08 93.21 o -6 5 0 71.10 72.85 51.74 o -5 5 0 44.08 44.04 24.65 o -4 5 0 623.01 564.01 61.05 o -3 5 0 762.28 805.26 45.40 o -2 5 0 14.68 50.24 16.37 o -1 5 0 2674.36 2743.97 75.36 o 0 5 0 2249.36 2717.86 67.02 o 1 5 0 757.84 818.38 36.83 o 2 5 0 3571.23 3998.19 117.24 o 3 5 0 1197.04 1197.89 53.27 o 4 5 0 1387.36 1490.02 68.80 o 5 5 0 22.19 24.81 19.26 o 6 5 0 352.51 408.62 33.28 o 7 5 0 129.87 122.27 25.87 o 8 5 0 193.85 160.40 31.12 o 9 5 0 12.70 -6.36 29.15 o 10 5 0 48.50 33.57 36.78 o 11 5 0 476.21 517.25 148.97 o 12 5 0 2.67 63.42 88.05 o -9 6 0 487.08 724.37 147.01 o -8 6 0 2.29 61.56 108.47 o -7 6 0 1448.00 1644.70 105.07 o -6 6 0 9.63 49.59 34.73 o -5 6 0 81.39 53.66 28.30 o -4 6 0 1591.32 1432.65 102.38 o -3 6 0 102.32 102.31 21.11 o -2 6 0 27.28 37.33 30.69 o -1 6 0 704.49 760.85 46.81 o 0 6 0 287.70 314.44 33.70 o 1 6 0 280.50 285.17 30.67 o 2 6 0 2963.88 3104.59 87.77 o 3 6 0 426.57 393.16 34.16 o 4 6 0 4.43 -29.84 26.09 o 5 6 0 514.49 533.68 47.56 o 6 6 0 114.87 116.55 33.29 o 7 6 0 1200.54 1178.01 54.01 o 8 6 0 3215.83 3148.59 107.30 o 9 6 0 471.33 432.37 49.97 o 10 6 0 24.09 135.92 38.45 o 11 6 0 679.69 692.52 103.04 o 12 6 0 144.14 -79.50 145.67 o -9 7 0 558.32 910.98 236.86 o -8 7 0 0.39 144.18 110.15 o -7 7 0 218.92 246.11 62.18 o -6 7 0 325.23 210.54 45.17 o -5 7 0 373.76 365.48 51.89 o -4 7 0 482.34 396.04 37.13 o -3 7 0 340.91 447.43 43.76 o -2 7 0 84.87 170.61 35.52 o -1 7 0 107.09 76.03 30.86 o 0 7 0 1050.47 1038.15 53.21 o 1 7 0 1441.92 1471.48 60.63 o 2 7 0 115.08 116.62 26.38 o 3 7 0 978.82 1006.62 50.86 o 4 7 0 12.09 -14.83 24.06 o 5 7 0 206.02 154.59 45.31 o 6 7 0 26.37 25.12 24.44 o 7 7 0 54.37 9.93 29.43 o 8 7 0 1343.26 1340.35 66.55 o 9 7 0 3046.89 3337.70 156.39 o 10 7 0 500.77 530.43 63.70 o 11 7 0 173.44 54.39 60.45 o -8 8 0 12.43 24.55 160.22 o -7 8 0 0.17 -9.76 77.11 o -6 8 0 42.87 -3.70 58.27 o -5 8 0 2072.58 2014.82 107.43 o -4 8 0 235.33 207.07 48.20 o -3 8 0 197.97 194.16 46.54 o -2 8 0 337.32 254.36 45.83 o -1 8 0 354.54 331.80 46.22 o 0 8 0 865.80 891.66 72.64 o 1 8 0 2284.56 2281.58 87.38 o 2 8 0 663.29 654.12 44.06 o 3 8 0 717.30 640.01 40.85 o 4 8 0 6097.54 6373.03 202.02 o 5 8 0 45.81 -11.34 24.93 o 6 8 0 4301.77 4215.68 194.01 o 7 8 0 842.61 967.17 103.27 o 8 8 0 2481.33 2525.30 150.82 o 9 8 0 723.41 637.96 62.24 o 10 8 0 2.64 12.25 71.50 o 11 8 0 156.38 82.17 101.47 o -7 9 0 322.99 309.05 152.67 o -6 9 0 11.98 -58.59 68.70 o -5 9 0 740.99 920.70 134.82 o -4 9 0 101.26 188.90 63.96 o -3 9 0 16.63 39.43 60.49 o -2 9 0 168.93 105.96 45.90 o -1 9 0 213.79 233.19 48.72 o 0 9 0 19.95 2.11 42.92 o 1 9 0 63.78 46.24 32.20 o 2 9 0 522.17 463.26 46.03 o 3 9 0 291.81 323.02 40.59 o 4 9 0 291.51 264.52 36.89 o 5 9 0 316.99 366.93 44.33 o 6 9 0 7.94 -5.98 28.68 o 7 9 0 934.98 948.18 79.32 o 8 9 0 333.90 314.09 53.68 o 9 9 0 671.81 576.33 81.34 o 10 9 0 77.65 46.10 73.00 o 11 9 0 17.41 56.51 98.33 o -6 10 0 1.65 -126.02 150.71 o -5 10 0 46.73 49.33 90.85 o -4 10 0 11.65 27.78 71.04 o -3 10 0 2530.27 2457.65 213.64 o -2 10 0 341.77 308.10 71.84 o -1 10 0 18.26 -10.05 47.64 o 0 10 0 1277.44 1162.31 114.33 o 1 10 0 139.09 62.20 40.86 o 2 10 0 1314.84 1299.16 90.49 o 3 10 0 24.79 -13.25 39.73 o 4 10 0 1400.98 1391.23 95.37 o 5 10 0 257.80 312.85 59.84 o 6 10 0 129.38 107.03 55.03 o 7 10 0 365.51 308.40 57.01 o 8 10 0 1232.68 1119.47 121.38 o 9 10 0 196.40 196.28 69.43 o 10 10 0 862.56 450.54 115.54 o -4 11 0 0.56 40.14 123.11 o -3 11 0 0.03 52.45 114.60 o -2 11 0 33.30 114.09 81.12 o -1 11 0 37.91 157.61 110.55 o 0 11 0 238.54 210.23 87.38 o 1 11 0 1387.99 1373.32 119.86 o 2 11 0 820.58 852.72 68.39 o 3 11 0 504.18 340.56 71.70 o 4 11 0 1512.64 1623.74 114.43 o 5 11 0 1438.17 1540.18 121.50 o 6 11 0 3340.68 3601.85 248.04 o 7 11 0 1417.19 1684.30 159.56 o 8 11 0 2516.59 2871.50 226.11 o 9 11 0 11.59 36.22 75.53 o -3 12 0 313.55 213.69 105.50 o -2 12 0 200.66 148.73 173.55 o -1 12 0 1179.17 1243.71 170.36 o 0 12 0 57.81 161.51 97.61 o 1 12 0 0.74 24.36 66.75 o 2 12 0 332.26 358.47 75.63 o 3 12 0 2.26 40.55 57.14 o 4 12 0 806.40 793.14 117.18 o 5 12 0 157.63 297.73 85.81 o 6 12 0 173.49 176.29 111.43 o 7 12 0 235.98 137.86 128.79 o 8 12 0 1.68 35.28 106.66 o -1 13 0 0.31 -18.10 134.31 o 0 13 0 54.97 162.57 98.49 o 1 13 0 72.81 -13.02 82.08 o 2 13 0 100.46 185.72 96.45 o 3 13 0 83.85 115.57 113.88 o 4 13 0 22.40 -21.78 86.96 o 5 13 0 1110.81 1114.54 213.48 o 6 13 0 206.31 215.04 147.43 o -5 -13 1 45.14 12.09 155.83 o -4 -13 1 326.91 285.26 187.50 o -3 -13 1 98.76 151.64 118.51 o -2 -13 1 20.63 108.48 101.22 o -1 -13 1 75.98 22.61 116.12 o 0 -13 1 6.35 81.37 170.18 o -7 -12 1 1021.53 1296.75 256.84 o -6 -12 1 1.65 2.10 140.16 o -5 -12 1 1218.56 1296.93 236.74 o -4 -12 1 0.67 30.55 58.69 o -3 -12 1 684.17 715.98 100.34 o -2 -12 1 21.85 -12.12 61.98 o -1 -12 1 102.19 50.04 94.76 o 0 -12 1 19.04 -1.69 91.97 o 1 -12 1 1.11 27.77 96.86 o 2 -12 1 301.76 252.06 117.38 o 3 -12 1 44.68 167.91 92.87 o -9 -11 1 199.37 22.75 124.75 o -8 -11 1 43.66 53.98 101.45 o -7 -11 1 667.62 711.79 87.78 o -6 -11 1 1619.01 1798.99 138.70 o -5 -11 1 801.79 860.80 101.85 o -4 -11 1 26.02 11.65 65.74 o -3 -11 1 562.99 532.55 210.53 o -2 -11 1 575.15 518.96 54.26 o -1 -11 1 49.93 151.95 77.23 o 0 -11 1 1016.22 900.38 122.96 o 1 -11 1 28.85 70.37 90.20 o 2 -11 1 13.37 16.52 101.80 o 3 -11 1 7.16 17.22 78.56 o 4 -11 1 105.07 127.30 101.03 o -9 -10 1 158.57 119.60 72.15 o -8 -10 1 1340.67 1661.91 154.70 o -7 -10 1 98.79 105.27 55.58 o -6 -10 1 502.71 362.64 82.39 o -5 -10 1 1.78 38.69 35.04 o -4 -10 1 135.51 185.42 52.66 o -3 -10 1 337.60 387.36 58.57 o -2 -10 1 35.43 58.00 35.86 o -1 -10 1 138.82 151.13 54.59 o 0 -10 1 344.64 299.89 66.91 o 1 -10 1 0.12 36.21 50.19 o 2 -10 1 1564.20 1619.84 143.02 o 3 -10 1 20.32 -94.65 78.05 o 4 -10 1 88.89 234.71 100.59 o 5 -10 1 107.25 183.83 97.06 o 6 -10 1 2.91 161.22 88.58 o -10 -9 1 119.45 179.65 77.90 o -9 -9 1 855.03 865.09 114.01 o -8 -9 1 1907.76 1961.06 122.03 o -7 -9 1 13.42 -8.92 38.14 o -6 -9 1 21.67 -34.26 31.92 o -5 -9 1 1298.66 1214.89 89.42 o -4 -9 1 461.98 520.63 46.69 o -3 -9 1 656.80 767.46 59.54 o -2 -9 1 385.24 396.55 40.37 o -1 -9 1 1482.01 1432.63 80.73 o 0 -9 1 150.09 182.45 51.71 o 1 -9 1 1753.15 1751.83 117.17 o 2 -9 1 42.19 38.97 47.60 o 3 -9 1 940.55 1097.73 96.40 o 4 -9 1 1116.60 1084.21 101.41 o 5 -9 1 553.19 444.79 92.81 o 6 -9 1 12.32 181.58 98.52 o 7 -9 1 87.94 -99.70 127.69 o -11 -8 1 6.07 68.76 120.33 o -10 -8 1 313.65 363.89 116.09 o -9 -8 1 1955.19 1874.63 118.02 o -8 -8 1 655.75 724.10 55.56 o -7 -8 1 194.59 227.71 39.62 o -6 -8 1 1.27 2.65 30.35 o -5 -8 1 1.38 -12.18 26.11 o -4 -8 1 256.18 224.03 32.43 o -3 -8 1 1219.69 1074.48 57.86 o -2 -8 1 4.63 7.72 26.76 o -1 -8 1 402.36 461.35 34.36 o 0 -8 1 2123.47 2209.30 95.25 o 1 -8 1 279.83 301.52 44.48 o 2 -8 1 166.35 222.14 43.57 o 3 -8 1 359.01 343.20 40.57 o 4 -8 1 538.10 560.55 63.01 o 5 -8 1 430.62 352.77 42.55 o 6 -8 1 244.41 234.60 57.59 o 7 -8 1 35.06 60.57 57.16 o 8 -8 1 106.82 164.88 300.51 o -11 -7 1 1497.00 1479.50 180.51 o -10 -7 1 1023.52 890.35 92.26 o -9 -7 1 338.65 339.47 46.94 o -8 -7 1 1038.56 1230.52 65.75 o -7 -7 1 134.16 153.83 34.50 o -6 -7 1 50.63 54.95 29.50 o -5 -7 1 894.83 978.57 58.59 o -4 -7 1 34.13 26.35 24.23 o -3 -7 1 4696.70 4754.74 144.79 o -2 -7 1 1729.70 1790.21 67.26 o -1 -7 1 4366.97 4409.93 120.22 o 0 -7 1 344.61 291.60 34.61 o 1 -7 1 116.93 96.62 29.54 o 2 -7 1 1097.03 1160.70 63.31 o 3 -7 1 143.99 143.57 25.76 o 4 -7 1 1778.79 1883.88 90.59 o 5 -7 1 30.16 13.61 31.96 o 6 -7 1 492.46 381.00 50.71 o 7 -7 1 367.47 344.24 61.21 o 8 -7 1 113.98 152.41 82.80 o 9 -7 1 184.79 214.24 101.86 o -11 -6 1 35.16 39.70 53.34 o -10 -6 1 21.34 0.21 39.59 o -9 -6 1 635.81 722.33 49.89 o -8 -6 1 28.08 21.86 26.50 o -7 -6 1 1813.59 1833.85 69.89 o -6 -6 1 104.36 84.04 30.86 o -5 -6 1 342.15 325.16 32.70 o -4 -6 1 969.36 972.41 52.61 o -3 -6 1 3161.29 3166.82 90.94 o -2 -6 1 231.19 247.67 25.14 o -1 -6 1 660.42 595.10 40.87 o 0 -6 1 2891.04 2802.02 80.98 o 1 -6 1 1599.97 1529.10 57.32 o 2 -6 1 402.13 345.77 31.63 o 3 -6 1 1494.97 1321.67 65.49 o 4 -6 1 417.31 388.70 34.38 o 5 -6 1 1923.62 2022.97 98.33 o 6 -6 1 66.52 76.50 41.35 o 7 -6 1 1175.14 1023.74 135.79 o 8 -6 1 164.76 153.20 81.50 o 9 -6 1 32.00 -6.63 98.25 o -12 -5 1 15.31 27.07 122.37 o -11 -5 1 1129.44 990.44 158.35 o -10 -5 1 721.17 785.21 71.22 o -9 -5 1 1687.77 1742.56 91.95 o -8 -5 1 369.66 389.04 38.26 o -7 -5 1 3590.58 3778.69 110.00 o -6 -5 1 283.04 295.01 34.77 o -5 -5 1 134.86 151.14 27.27 o -4 -5 1 4014.07 4104.71 115.47 o -3 -5 1 2049.58 2148.88 71.44 o -2 -5 1 82.92 139.31 21.45 o -1 -5 1 2135.30 2028.53 68.86 o 0 -5 1 389.18 413.89 34.91 o 1 -5 1 10781.85 11201.12 206.77 o 2 -5 1 1382.50 1256.93 62.10 o 3 -5 1 889.58 946.03 47.73 o 4 -5 1 2627.56 2678.18 110.74 o 5 -5 1 2333.42 2395.70 85.56 o 6 -5 1 5.63 43.50 37.25 o 7 -5 1 114.53 123.48 61.77 o 8 -5 1 286.16 184.38 115.51 o 9 -5 1 34.92 81.64 77.55 o 10 -5 1 130.76 70.57 115.22 o -12 -4 1 559.76 525.51 133.81 o -11 -4 1 2825.06 2801.99 351.88 o -10 -4 1 86.75 75.44 41.31 o -9 -4 1 489.21 396.39 41.21 o -8 -4 1 10.74 42.21 23.55 o -7 -4 1 143.15 141.84 22.33 o -6 -4 1 2166.59 2195.43 96.28 o -5 -4 1 11319.01 11679.16 277.07 o -4 -4 1 611.85 620.97 35.91 o -3 -4 1 527.11 669.53 32.97 o -2 -4 1 911.02 967.08 39.04 o -1 -4 1 13764.09 14094.02 302.13 o 0 -4 1 22.99 38.94 16.98 o 1 -4 1 2059.93 2243.68 72.15 o 2 -4 1 4652.65 4313.56 89.94 o 3 -4 1 6360.91 6678.65 167.26 o 4 -4 1 1261.72 1342.79 52.70 o 5 -4 1 32.56 -4.42 24.13 o 6 -4 1 315.79 310.01 53.87 o 7 -4 1 715.63 673.67 46.10 o 8 -4 1 115.68 107.51 54.37 o 9 -4 1 1883.04 2035.65 187.18 o 10 -4 1 551.14 882.63 143.98 o -12 -3 1 612.64 549.99 141.26 o -11 -3 1 427.16 388.71 115.30 o -10 -3 1 322.71 219.27 55.09 o -9 -3 1 635.39 664.39 74.05 o -8 -3 1 0.73 -11.21 21.01 o -7 -3 1 3205.29 3273.19 95.44 o -6 -3 1 759.37 764.91 36.19 o -5 -3 1 64.13 105.43 20.22 o -4 -3 1 11.34 7.42 13.29 o -3 -3 1 1407.56 1521.43 45.94 o -2 -3 1 1502.47 1420.31 44.59 o -1 -3 1 15542.28 15121.94 301.86 o 0 -3 1 780.84 822.41 28.09 o 1 -3 1 3536.41 3514.94 82.67 o 2 -3 1 1825.19 1585.96 54.61 o 3 -3 1 1010.47 920.90 50.69 o 4 -3 1 1707.15 1591.08 56.71 o 5 -3 1 2688.91 2726.97 96.55 o 6 -3 1 773.27 656.10 56.72 o 7 -3 1 1590.35 1680.31 111.20 o 8 -3 1 104.57 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