# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_I _shelx_title ' 2047 P2(1)/c R 0.04' _shelx_refln_list_code 4 _shelx_F_calc_maximum 177.31 _exptl_crystal_F_000 536.00 _reflns_d_resolution_high 0.8406 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y-1/2, z-1/2' _cell_length_a 14.8150 _cell_length_b 4.5707 _cell_length_c 14.9123 _cell_angle_alpha 90.000 _cell_angle_beta 96.642 _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 3 0 0 296.55 280.83 22.26 o 4 0 0 7210.02 7220.91 391.89 o 5 0 0 2092.77 2338.74 133.02 o 6 0 0 19890.36 25226.32 1354.73 o 7 0 0 13.83 17.31 15.95 o 8 0 0 5084.99 7439.52 409.20 o 9 0 0 3175.34 3817.46 145.76 o 10 0 0 4778.22 5927.46 221.78 o 11 0 0 270.30 456.41 35.43 o 12 0 0 953.06 1220.29 87.64 o 13 0 0 533.42 646.57 64.85 o 14 0 0 20.21 22.50 33.76 o 15 0 0 262.83 298.60 50.07 o 16 0 0 431.28 632.01 71.00 o 17 0 0 119.76 165.85 48.50 o 1 1 0 4367.29 4589.73 146.44 o 2 1 0 2083.32 2274.57 80.40 o 3 1 0 8333.72 8574.74 270.94 o 4 1 0 2258.28 2284.98 75.34 o 5 1 0 5724.73 5798.46 185.52 o 6 1 0 128.34 128.60 10.63 o 7 1 0 1589.60 1643.87 57.95 o 8 1 0 1151.13 1105.37 56.57 o 9 1 0 1178.46 834.12 102.30 o 10 1 0 1177.02 561.35 136.21 o 11 1 0 1511.94 742.53 114.05 o 12 1 0 270.94 262.78 29.64 o 13 1 0 124.95 155.94 26.44 o 14 1 0 97.56 109.10 27.00 o 15 1 0 345.01 434.17 43.61 o 16 1 0 66.08 109.43 32.12 o 17 1 0 135.60 218.32 44.43 o 0 2 0 495.93 479.63 39.46 o 1 2 0 45.32 43.13 11.09 o 2 2 0 1307.08 1367.26 60.87 o 3 2 0 231.37 228.39 15.36 o 4 2 0 714.48 669.14 28.68 o 5 2 0 854.55 908.10 36.13 o 6 2 0 360.28 385.64 21.13 o 7 2 0 0.89 7.89 9.87 o 8 2 0 935.42 965.87 48.87 o 9 2 0 71.21 89.90 15.03 o 10 2 0 793.34 729.60 62.69 o 11 2 0 145.17 154.68 23.35 o 12 2 0 16.69 11.56 14.61 o 13 2 0 37.15 -0.38 29.33 o 14 2 0 31.06 -23.26 23.26 o 15 2 0 24.80 36.14 32.26 o 16 2 0 17.40 -10.12 46.36 o 1 3 0 1131.30 1104.43 57.91 o 2 3 0 698.77 709.55 33.23 o 3 3 0 70.10 62.29 13.81 o 4 3 0 158.10 160.23 17.24 o 5 3 0 1934.34 1966.08 72.12 o 6 3 0 215.51 223.71 19.92 o 7 3 0 340.46 368.73 25.11 o 8 3 0 296.85 318.72 38.78 o 9 3 0 187.89 183.00 20.60 o 10 3 0 39.95 39.39 17.12 o 11 3 0 357.05 373.20 28.98 o 12 3 0 20.14 19.46 18.66 o 13 3 0 31.13 41.17 20.57 o 14 3 0 14.68 20.19 20.76 o 0 4 0 258.93 229.47 39.84 o 1 4 0 44.34 37.52 22.37 o 2 4 0 1205.24 1934.99 2916.36 o 3 4 0 146.76 161.82 85.14 o 4 4 0 382.08 447.79 54.53 o 5 4 0 22.37 -1.74 24.39 o 6 4 0 392.63 375.75 66.98 o 7 4 0 17.61 9.35 23.45 o 8 4 0 1044.59 1023.11 61.17 o 9 4 0 89.01 123.79 40.45 o 10 4 0 387.25 405.63 41.76 o 11 4 0 354.38 339.37 45.40 o 1 5 0 402.89 441.59 62.89 o 2 5 0 153.99 130.17 42.96 o 3 5 0 347.97 392.12 59.50 o 4 5 0 49.49 80.52 203.50 o 5 5 0 37.88 42.70 36.21 o 6 5 0 7.65 17.66 36.02 o -17 1 1 71.14 54.16 33.49 o -16 1 1 511.42 535.33 48.19 o -15 1 1 3.33 5.32 42.89 o -14 1 1 69.15 81.89 20.28 o -13 1 1 393.50 477.45 78.82 o -12 1 1 861.72 824.18 186.28 o -11 1 1 4.84 -10.53 20.46 o -10 1 1 852.15 421.74 83.86 o -9 1 1 1120.36 842.95 140.86 o -8 1 1 31.65 30.82 5.95 o -7 1 1 5314.66 5048.81 449.51 o -6 1 1 2379.35 2115.34 77.22 o -5 1 1 446.58 457.49 15.57 o -4 1 1 353.55 417.05 14.16 o -3 1 1 4751.94 4794.83 128.52 o -2 1 1 562.63 564.71 21.22 o -1 1 1 1075.79 1089.87 43.65 o 0 1 1 3175.20 3547.79 273.68 o 1 1 1 8963.56 9319.56 356.04 o 2 1 1 13064.70 13500.11 425.20 o 3 1 1 16376.35 16620.59 522.71 o 4 1 1 17.13 26.77 5.99 o 5 1 1 94.29 119.21 9.61 o 6 1 1 328.16 351.84 17.84 o 7 1 1 2947.54 3058.49 101.97 o 8 1 1 574.53 570.66 30.76 o 9 1 1 2834.64 2819.34 161.72 o 10 1 1 39.89 15.14 15.95 o 11 1 1 56.77 13.01 14.57 o 12 1 1 654.95 473.77 83.40 o 13 1 1 1592.67 1517.43 74.81 o 14 1 1 88.10 124.78 27.69 o 15 1 1 70.50 158.64 47.77 o 16 1 1 24.94 26.93 30.21 o 17 1 1 3.68 20.91 32.06 o -16 2 1 6.83 11.55 45.01 o -15 2 1 240.25 266.28 55.58 o -14 2 1 355.71 281.95 83.13 o -13 2 1 380.89 283.39 30.60 o -12 2 1 78.73 85.18 22.57 o -11 2 1 1312.31 1296.42 86.94 o -10 2 1 77.62 77.74 15.04 o -9 2 1 534.90 485.20 27.92 o -8 2 1 2535.28 2487.90 104.57 o -7 2 1 2612.13 2714.95 123.46 o -6 2 1 1957.75 1986.05 69.30 o -5 2 1 1590.94 1614.60 57.25 o -4 2 1 1979.17 2045.30 70.54 o -3 2 1 161.16 160.36 12.79 o -2 2 1 7301.42 7362.58 291.17 o -1 2 1 2221.89 2179.28 90.55 o 0 2 1 2573.75 2605.53 106.18 o 1 2 1 1061.18 1084.58 107.56 o 2 2 1 9714.98 10515.87 412.70 o 3 2 1 230.85 221.82 15.85 o 4 2 1 8716.45 9092.22 290.86 o 5 2 1 126.74 121.46 12.79 o 6 2 1 1806.29 1718.82 64.08 o 7 2 1 328.06 330.44 28.36 o 8 2 1 4057.49 4062.39 135.66 o 9 2 1 34.75 47.76 14.01 o 10 2 1 3233.60 3166.79 201.32 o 11 2 1 6.26 16.95 15.56 o 12 2 1 995.65 826.81 132.15 o 13 2 1 206.13 113.04 43.86 o 14 2 1 640.93 243.26 211.34 o 15 2 1 30.93 -31.62 31.62 o 16 2 1 244.58 211.72 37.75 o -14 3 1 124.72 198.29 35.35 o -13 3 1 51.18 64.90 21.00 o -12 3 1 204.61 198.03 33.31 o -11 3 1 625.63 619.24 36.06 o -10 3 1 984.36 1000.75 69.42 o -9 3 1 420.79 440.10 36.99 o -8 3 1 2081.35 2109.01 127.16 o -7 3 1 430.47 445.53 34.62 o -6 3 1 11.40 4.31 11.62 o -5 3 1 2157.49 2213.51 79.36 o -4 3 1 846.11 843.51 51.32 o -3 3 1 1246.76 1294.46 51.38 o -2 3 1 1557.08 1535.48 58.15 o -1 3 1 2659.65 2459.82 86.01 o 0 3 1 616.77 601.19 37.15 o 1 3 1 2758.55 2676.21 113.44 o 2 3 1 1010.55 987.42 41.79 o 3 3 1 663.82 606.20 31.35 o 4 3 1 22.21 16.28 13.53 o 5 3 1 3383.41 3432.52 117.91 o 6 3 1 35.06 26.84 13.48 o 7 3 1 677.63 705.98 50.43 o 8 3 1 358.38 351.81 26.94 o 9 3 1 844.38 827.44 51.60 o 10 3 1 30.57 51.22 17.48 o 11 3 1 693.24 703.83 62.00 o 12 3 1 46.19 87.68 22.39 o 13 3 1 45.81 70.14 22.14 o 14 3 1 80.82 60.47 23.14 o -11 4 1 0.46 -1.47 24.84 o -10 4 1 239.31 237.13 32.42 o -9 4 1 57.56 90.56 26.93 o -8 4 1 57.90 42.67 24.38 o -7 4 1 47.86 44.48 23.84 o -6 4 1 647.90 627.83 46.37 o -5 4 1 16.82 5.87 24.32 o -4 4 1 79.68 79.52 28.34 o -3 4 1 304.24 411.03 86.89 o -2 4 1 11.79 20.01 28.21 o -1 4 1 35.36 53.14 21.92 o 0 4 1 1115.20 1024.93 57.37 o 1 4 1 70.19 69.65 16.25 o 2 4 1 317.91 358.78 330.50 o 3 4 1 12.81 0.21 17.06 o 4 4 1 3.54 -14.89 14.89 o 5 4 1 1.36 -1.93 16.48 o 6 4 1 252.03 238.39 25.41 o 7 4 1 117.52 117.54 21.87 o 8 4 1 14.96 16.62 23.94 o 9 4 1 121.32 142.30 31.20 o 10 4 1 69.08 103.56 30.32 o 11 4 1 11.23 28.71 26.84 o -6 5 1 6.86 5.58 35.40 o -5 5 1 28.22 22.35 40.71 o -4 5 1 11.76 14.12 37.19 o -3 5 1 1.05 -9.63 39.40 o -2 5 1 44.74 32.89 40.87 o -1 5 1 166.04 119.80 45.28 o 0 5 1 2.89 -1.54 24.52 o 1 5 1 59.85 68.54 40.14 o 2 5 1 0.88 3.52 33.22 o 3 5 1 52.00 68.67 40.17 o 4 5 1 14.06 14.22 34.29 o 5 5 1 11.81 7.52 50.07 o 6 5 1 9.36 19.70 33.39 o -17 0 2 167.71 271.03 59.84 o -16 0 2 305.82 362.55 58.67 o -15 0 2 796.41 1090.18 89.17 o -14 0 2 215.20 311.59 52.99 o -13 0 2 3340.04 3798.29 225.41 o -12 0 2 71.19 79.10 18.44 o -11 0 2 519.95 615.90 36.27 o -10 0 2 170.27 148.70 18.02 o -9 0 2 8242.18 8733.15 601.11 o -8 0 2 30.66 44.38 37.06 o -7 0 2 3286.14 2214.91 86.29 o -5 0 2 64.81 79.13 8.61 o -4 0 2 6215.86 6033.69 219.70 o -3 0 2 24387.59 22792.58 820.35 o -2 0 2 3171.65 3097.80 112.51 o -1 0 2 4013.67 4107.23 200.63 o 0 0 2 268.17 262.76 15.35 o 1 0 2 3583.63 3618.18 134.79 o 2 0 2 16340.83 16208.48 551.58 o 3 0 2 3500.16 3761.64 116.06 o 4 0 2 5254.78 5345.38 279.04 o 5 0 2 269.44 263.62 26.41 o 6 0 2 6316.84 4743.02 343.88 o 8 0 2 2366.37 2676.25 155.35 o 9 0 2 266.83 363.38 39.00 o 10 0 2 4618.99 5959.87 332.89 o 11 0 2 212.74 293.22 41.33 o 12 0 2 1754.74 2159.18 135.05 o 13 0 2 309.78 391.69 49.67 o 14 0 2 380.35 484.71 55.88 o 15 0 2 440.80 466.41 56.47 o 16 0 2 399.82 401.45 55.58 o 17 0 2 10.34 24.12 45.61 o -17 1 2 9.62 -4.69 33.69 o -16 1 2 358.30 416.32 77.18 o -15 1 2 5.28 35.08 26.61 o -14 1 2 745.36 879.69 130.56 o -13 1 2 183.72 274.17 92.76 o -12 1 2 219.11 231.31 100.31 o -11 1 2 63.86 72.41 30.92 o -10 1 2 1349.03 1373.85 322.60 o -9 1 2 669.13 624.79 30.36 o -8 1 2 2714.32 2327.10 241.07 o -7 1 2 182.25 162.91 10.95 o -6 1 2 6027.37 6476.01 438.79 o -5 1 2 3792.91 3795.91 116.08 o -4 1 2 3474.89 3461.41 93.40 o -3 1 2 544.96 566.57 18.04 o -2 1 2 5700.78 5710.00 152.29 o -1 1 2 6752.82 6424.81 215.55 o 0 1 2 6420.93 6520.86 236.51 o 1 1 2 1944.89 1938.58 52.19 o 2 1 2 26504.49 26688.98 618.25 o 3 1 2 3236.92 3302.37 107.23 o 4 1 2 347.03 352.05 16.51 o 5 1 2 4734.86 5061.23 162.93 o 6 1 2 243.52 237.94 14.94 o 7 1 2 4759.46 4662.81 152.10 o 8 1 2 622.67 680.62 36.17 o 9 1 2 402.61 369.43 35.58 o 10 1 2 43.99 39.70 19.56 o 12 1 2 187.19 103.78 30.46 o 13 1 2 847.41 778.58 129.39 o 14 1 2 49.59 46.32 25.15 o 15 1 2 226.58 283.26 38.07 o 16 1 2 139.93 129.68 33.63 o -16 2 2 7.38 44.57 27.44 o -15 2 2 87.42 96.94 27.39 o -14 2 2 1.89 -9.30 22.39 o -13 2 2 59.81 32.44 37.56 o -12 2 2 17.40 28.59 23.45 o -11 2 2 191.44 193.63 34.87 o -10 2 2 16.65 41.98 18.15 o -9 2 2 30.50 28.81 12.29 o -8 2 2 60.14 63.16 12.39 o -7 2 2 33.58 28.07 7.78 o -6 2 2 56.35 81.06 10.90 o -5 2 2 1001.21 1045.90 33.26 o -4 2 2 121.86 140.43 10.01 o -3 2 2 676.04 721.10 33.20 o -2 2 2 536.65 604.76 38.07 o -1 2 2 789.78 767.72 30.44 o 0 2 2 2.97 -0.23 8.62 o 1 2 2 81.68 88.07 14.85 o 2 2 2 2110.01 2313.39 79.28 o 3 2 2 12.74 16.54 6.20 o 4 2 2 2484.18 2701.33 81.65 o 5 2 2 3321.72 3562.66 119.02 o 6 2 2 184.09 186.75 18.08 o 7 2 2 1406.74 1336.03 57.65 o 8 2 2 836.37 815.36 36.14 o 9 2 2 0.05 6.17 12.52 o 10 2 2 850.00 855.21 39.49 o 11 2 2 218.18 239.56 23.62 o 12 2 2 181.33 148.18 21.30 o 13 2 2 81.80 43.25 22.49 o 14 2 2 101.41 36.13 23.49 o 15 2 2 14.49 -20.08 20.08 o -14 3 2 540.64 562.44 36.80 o -13 3 2 50.98 48.74 26.16 o -12 3 2 122.31 188.35 31.31 o -11 3 2 6.02 13.23 15.47 o -10 3 2 501.74 488.78 48.72 o -9 3 2 18.67 24.91 15.15 o -8 3 2 2589.80 2509.87 132.69 o -7 3 2 10.93 21.77 12.73 o -6 3 2 212.89 240.68 19.39 o -5 3 2 445.40 419.43 24.77 o -4 3 2 1485.26 1520.99 57.41 o -3 3 2 711.16 701.62 32.54 o -2 3 2 249.62 221.79 21.31 o -1 3 2 10.54 8.36 9.55 o 0 3 2 97.60 99.24 18.11 o 1 3 2 1247.57 1154.06 64.27 o 2 3 2 845.24 800.18 44.07 o 3 3 2 292.55 292.30 23.51 o 4 3 2 143.78 142.05 18.27 o 5 3 2 1138.55 1142.05 47.52 o 6 3 2 231.96 244.00 22.06 o 7 3 2 205.85 196.30 26.12 o 8 3 2 111.37 125.30 18.67 o 9 3 2 15.71 15.04 15.96 o 10 3 2 5.67 18.75 17.99 o 11 3 2 564.20 549.32 41.53 o 12 3 2 95.96 125.83 24.50 o 13 3 2 129.22 168.22 27.12 o 14 3 2 1.62 -4.92 21.32 o -11 4 2 410.99 423.09 41.54 o -10 4 2 44.33 64.40 27.24 o -9 4 2 349.22 353.65 37.76 o -8 4 2 287.49 310.96 35.13 o -7 4 2 665.00 650.94 46.45 o -6 4 2 830.54 847.34 52.30 o -5 4 2 1034.17 1014.75 109.13 o -4 4 2 566.23 609.35 56.08 o -3 4 2 148.38 201.19 49.99 o -2 4 2 620.18 1071.99 1255.34 o -1 4 2 659.30 611.56 43.42 o 0 4 2 920.09 882.52 52.41 o 1 4 2 593.27 516.65 31.47 o 2 4 2 1148.00 1291.69 908.10 o 3 4 2 226.64 223.03 40.99 o 4 4 2 598.53 597.99 75.05 o 5 4 2 173.07 159.13 26.22 o 6 4 2 161.02 144.05 21.87 o 7 4 2 5.82 0.65 18.71 o 8 4 2 238.96 270.58 32.36 o 9 4 2 114.66 118.82 23.91 o 10 4 2 131.66 166.36 25.97 o 11 4 2 47.16 30.38 22.31 o -6 5 2 337.70 326.31 60.76 o -5 5 2 130.39 124.52 51.70 o -4 5 2 3.63 -39.76 39.76 o -3 5 2 299.18 304.05 61.10 o -2 5 2 26.40 35.18 38.87 o -1 5 2 246.44 253.42 52.99 o 0 5 2 461.21 426.48 50.70 o 1 5 2 151.87 116.51 42.56 o 2 5 2 35.46 46.51 34.95 o 3 5 2 615.80 503.42 66.38 o 4 5 2 2.19 -4.15 36.61 o 5 5 2 161.82 233.65 148.52 o 6 5 2 33.93 42.19 37.00 o -17 1 3 7.79 14.51 34.27 o -16 1 3 225.51 366.28 72.39 o -15 1 3 88.11 70.46 59.42 o -14 1 3 11.22 16.96 36.21 o -13 1 3 59.01 123.52 26.38 o -12 1 3 1023.43 1217.29 277.74 o -11 1 3 420.67 477.54 56.47 o -10 1 3 1650.28 1829.89 223.99 o -9 1 3 146.80 143.28 11.16 o -8 1 3 675.96 747.62 46.30 o -7 1 3 134.31 102.17 13.32 o -6 1 3 11207.36 11189.48 404.09 o -5 1 3 139.28 140.17 15.23 o -4 1 3 784.30 795.62 27.52 o -3 1 3 11.92 17.34 3.86 o -2 1 3 755.83 721.22 21.47 o -1 1 3 4585.32 4547.25 134.10 o 0 1 3 31439.12 30568.17 1033.84 o 1 1 3 166.79 154.11 7.66 o 2 1 3 2621.19 2699.38 65.14 o 3 1 3 719.66 700.41 19.42 o 4 1 3 4859.52 5336.69 144.39 o 5 1 3 1503.64 1426.18 50.24 o 6 1 3 3041.13 3277.96 108.50 o 7 1 3 88.21 73.90 14.17 o 8 1 3 79.28 92.13 15.76 o 9 1 3 2723.72 2647.48 153.48 o 10 1 3 2768.37 2480.13 88.03 o 11 1 3 345.81 292.40 23.37 o 12 1 3 238.95 135.25 57.10 o 13 1 3 41.19 17.86 23.11 o 14 1 3 8.61 14.36 22.96 o 15 1 3 390.16 440.42 43.20 o 16 1 3 86.87 118.88 33.73 o -16 2 3 120.84 168.68 33.22 o -15 2 3 906.74 933.28 209.31 o -14 2 3 9.97 35.27 26.14 o -13 2 3 1031.09 1118.73 187.42 o -12 2 3 266.65 457.11 67.88 o -11 2 3 2149.44 2341.12 355.74 o -10 2 3 75.21 94.38 16.22 o -9 2 3 1932.04 2014.45 133.33 o -8 2 3 2.74 5.25 12.41 o -7 2 3 3432.81 3414.03 344.30 o -6 2 3 1173.33 1198.39 37.57 o -5 2 3 9893.04 10557.18 281.79 o -4 2 3 1411.09 1586.90 46.80 o -3 2 3 4126.03 4458.69 144.06 o -2 2 3 2898.19 2793.54 108.92 o -1 2 3 4163.74 4340.32 135.23 o 0 2 3 875.60 881.89 28.45 o 1 2 3 3228.60 3199.26 86.33 o 2 2 3 368.71 308.52 14.65 o 3 2 3 3883.84 4007.31 144.50 o 4 2 3 7803.73 7845.17 218.06 o 5 2 3 4258.55 4326.59 143.15 o 6 2 3 2456.87 2549.73 111.83 o 7 2 3 314.78 315.50 21.58 o 8 2 3 706.21 711.22 33.68 o 9 2 3 130.94 172.36 18.64 o 10 2 3 660.62 689.39 35.79 o 11 2 3 883.07 881.87 94.77 o 12 2 3 682.49 639.78 109.23 o 13 2 3 1.54 2.71 21.87 o 14 2 3 659.34 447.35 63.35 o 15 2 3 34.87 -3.00 20.16 o -14 3 3 730.17 670.62 51.79 o -13 3 3 11.15 40.93 29.31 o -12 3 3 412.72 426.43 31.64 o -11 3 3 173.52 187.69 22.58 o -10 3 3 201.55 213.12 30.71 o -9 3 3 66.30 81.92 21.26 o -8 3 3 2225.81 2185.95 187.29 o -7 3 3 56.37 56.68 18.52 o -6 3 3 1185.78 1149.13 57.71 o -5 3 3 2.16 -9.13 14.73 o -4 3 3 2596.65 2581.08 144.68 o -3 3 3 897.46 837.63 45.99 o -2 3 3 1510.99 1419.55 98.40 o -1 3 3 176.90 179.92 21.72 o 0 3 3 386.17 328.56 27.58 o 1 3 3 805.72 728.27 41.81 o 2 3 3 2889.34 2843.42 94.86 o 3 3 3 712.07 673.52 27.59 o 4 3 3 739.87 709.61 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