# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_I _shelx_title ' 051202a in P-1' _shelx_refln_list_code 4 _shelx_F_calc_maximum 171.21 _exptl_crystal_F_000 722.00 _reflns_d_resolution_high 0.8406 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 10.5100 _cell_length_b 11.8791 _cell_length_c 12.9350 _cell_angle_alpha 72.992 _cell_angle_beta 81.788 _cell_angle_gamma 81.119 _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 1 0 0 18099.87 14480.91 550.58 o 2 0 0 104.40 100.09 8.71 o 3 0 0 7977.60 8484.19 242.21 o 4 0 0 283.93 272.53 14.30 o 5 0 0 263.69 202.82 18.92 o 6 0 0 51.11 45.66 10.91 o 7 0 0 4072.43 4317.44 134.06 o 8 0 0 4240.46 3979.98 176.65 o 9 0 0 246.68 220.72 31.97 o 10 0 0 20.27 15.27 19.47 o 11 0 0 103.28 100.38 29.56 o 12 0 0 58.10 35.22 26.86 o -12 1 0 2.74 -15.97 20.93 o -11 1 0 286.42 240.32 38.73 o -10 1 0 30.84 9.67 19.65 o -9 1 0 1492.91 1576.26 87.29 o -8 1 0 7357.83 7766.65 240.05 o -7 1 0 1490.78 1373.16 52.08 o -6 1 0 624.09 697.56 30.61 o -5 1 0 5876.15 6116.42 180.88 o -4 1 0 1072.36 1212.43 58.79 o -3 1 0 1921.59 1975.95 97.66 o -2 1 0 12144.86 13364.11 377.62 o -1 1 0 4476.02 5137.69 146.61 o 1 1 0 13981.06 14572.08 553.89 o 2 1 0 869.68 856.52 38.85 o 3 1 0 25.93 7.56 5.47 o 4 1 0 186.10 190.81 10.65 o 5 1 0 162.46 161.26 23.15 o 6 1 0 89.67 65.48 14.66 o 7 1 0 3843.83 3897.65 169.70 o 8 1 0 2224.03 2446.34 118.22 o 9 1 0 181.07 154.62 27.72 o 10 1 0 570.95 481.41 45.80 o 11 1 0 708.07 665.40 56.01 o 12 1 0 19.58 -18.96 21.55 o -11 2 0 646.91 610.34 52.88 o -10 2 0 302.09 113.13 28.50 o -8 2 0 5384.62 5770.03 179.57 o -7 2 0 1501.08 1432.74 76.42 o -6 2 0 812.15 881.36 37.20 o -5 2 0 4764.39 5216.74 156.67 o -4 2 0 27.21 27.61 7.02 o -3 2 0 5441.94 5925.58 194.58 o -2 2 0 1850.14 2246.88 103.30 o -1 2 0 14943.70 14110.00 536.94 o 1 2 0 9080.92 9581.48 270.74 o 2 2 0 3665.04 4136.49 163.17 o 3 2 0 2087.34 2133.99 90.68 o 4 2 0 132.15 104.58 15.44 o 5 2 0 854.56 775.63 44.34 o 6 2 0 9.97 9.27 8.48 o 7 2 0 4756.12 4804.08 204.80 o 8 2 0 2889.10 2947.32 137.84 o 9 2 0 231.37 238.82 33.95 o 10 2 0 825.57 805.94 59.39 o 11 2 0 645.45 645.81 55.69 o 12 2 0 0.25 -21.84 21.84 o -11 3 0 465.90 461.18 48.67 o -10 3 0 172.03 140.03 30.58 o -9 3 0 581.09 577.46 50.80 o -8 3 0 2340.72 2469.57 130.75 o -7 3 0 1142.68 1184.59 73.03 o -6 3 0 770.67 836.50 55.35 o -5 3 0 1324.39 1289.32 73.03 o -4 3 0 515.30 534.05 38.42 o -3 3 0 1102.49 1046.13 37.16 o -2 3 0 695.36 716.76 27.06 o -1 3 0 3294.89 3548.37 87.02 o 0 3 0 9331.49 9168.08 390.00 o 1 3 0 3752.74 3902.93 94.06 o 2 3 0 331.02 292.46 12.57 o 3 3 0 1195.26 1288.24 59.01 o 4 3 0 28.95 50.01 11.27 o 5 3 0 8156.29 8279.59 329.03 o 6 3 0 809.19 774.48 47.31 o 7 3 0 3396.83 3657.19 162.09 o 8 3 0 4717.79 4741.06 206.54 o 9 3 0 458.52 461.99 41.68 o 10 3 0 216.37 167.81 32.21 o 11 3 0 261.25 341.18 45.32 o 12 3 0 24.78 -4.25 24.83 o -10 4 0 872.75 815.19 60.94 o -9 4 0 252.71 238.48 54.67 o -8 4 0 1153.32 1301.16 97.11 o -7 4 0 989.54 932.33 43.02 o -6 4 0 457.27 431.49 25.46 o -5 4 0 517.11 542.65 27.14 o -4 4 0 1024.57 993.75 38.93 o -3 4 0 5799.42 6397.10 187.70 o -2 4 0 705.98 681.75 22.50 o -1 4 0 4607.82 4722.50 148.90 o 0 4 0 8339.98 8426.26 253.99 o 1 4 0 98.77 84.23 9.52 o 2 4 0 123.04 111.12 8.11 o 3 4 0 1258.88 1259.97 41.45 o 4 4 0 1185.44 1108.96 55.76 o 5 4 0 8467.75 8419.56 334.87 o 6 4 0 1529.50 1404.83 73.06 o 7 4 0 453.15 436.79 36.50 o 8 4 0 3196.57 3239.86 150.74 o 9 4 0 475.74 377.41 38.69 o 10 4 0 8.04 -0.53 16.66 o 11 4 0 38.83 18.58 22.54 o 12 4 0 194.22 186.26 40.41 o -9 5 0 1.11 24.54 23.60 o -8 5 0 445.93 484.38 32.63 o -7 5 0 244.83 238.84 24.74 o -6 5 0 12.83 6.04 9.77 o -5 5 0 320.54 358.33 22.38 o -4 5 0 3333.46 3575.13 112.52 o -3 5 0 11001.95 11250.74 268.28 o -2 5 0 2979.16 3305.05 85.31 o -1 5 0 234.32 200.63 57.18 o 0 5 0 5367.88 5649.20 137.07 o 1 5 0 2901.65 2864.59 72.68 o 2 5 0 429.05 484.54 17.63 o 3 5 0 3204.89 3502.96 105.29 o 4 5 0 575.51 531.78 28.89 o 5 5 0 4542.68 4383.80 183.57 o 6 5 0 2320.78 2321.48 108.56 o 7 5 0 18.48 9.99 14.82 o 8 5 0 1021.03 933.50 61.83 o 9 5 0 305.73 283.92 39.74 o 10 5 0 134.92 132.92 30.90 o 11 5 0 4.24 -14.47 18.80 o -10 6 0 247.63 324.85 50.26 o -9 6 0 8.47 4.86 23.39 o -8 6 0 605.52 589.13 58.36 o -7 6 0 231.42 235.75 39.16 o -6 6 0 101.26 92.99 25.16 o -5 6 0 46.46 36.61 18.48 o -4 6 0 2655.48 2559.68 86.00 o -3 6 0 7646.90 7642.17 186.76 o -2 6 0 2293.68 2238.05 75.25 o -1 6 0 961.10 954.96 42.47 o 0 6 0 4722.36 4600.75 139.84 o 1 6 0 5573.01 6338.43 190.39 o 2 6 0 39.54 33.40 8.80 o 3 6 0 31.25 19.61 6.28 o 4 6 0 552.12 501.07 32.61 o 5 6 0 3063.68 2898.20 128.18 o 6 6 0 301.54 332.06 30.69 o 7 6 0 1227.81 1163.40 68.14 o 8 6 0 1518.14 1405.94 81.03 o 9 6 0 570.89 495.51 46.41 o 10 6 0 45.21 24.33 24.73 o 11 6 0 0.40 -5.85 20.32 o -9 7 0 34.37 76.26 30.36 o -8 7 0 727.15 711.95 66.73 o -7 7 0 500.46 523.92 55.57 o -6 7 0 52.06 46.62 22.22 o -5 7 0 36.52 57.06 23.60 o -4 7 0 1004.51 985.79 69.11 o -3 7 0 8053.93 8369.44 557.19 o -2 7 0 2865.12 3000.90 107.22 o -1 7 0 322.55 329.06 34.20 o 0 7 0 7685.91 8144.12 254.31 o 1 7 0 2447.03 2456.60 66.16 o 2 7 0 370.19 353.53 16.17 o 3 7 0 29.79 10.16 6.18 o 4 7 0 459.30 356.97 17.62 o 5 7 0 1563.30 1711.57 83.48 o 6 7 0 13.96 0.67 12.18 o 7 7 0 699.14 666.69 48.40 o 8 7 0 875.37 793.79 56.41 o 9 7 0 36.37 23.10 20.03 o 10 7 0 29.93 24.43 22.72 o 11 7 0 63.71 31.70 27.13 o -9 8 0 155.68 166.41 41.58 o -8 8 0 879.95 1004.11 82.13 o -7 8 0 402.80 465.30 53.72 o -6 8 0 0.18 -17.04 17.04 o -5 8 0 57.24 41.50 23.04 o -4 8 0 432.15 429.73 45.58 o -3 8 0 1609.75 1621.52 68.70 o -2 8 0 2242.63 2231.52 87.19 o -1 8 0 3.05 -6.93 9.51 o 0 8 0 683.63 653.73 43.67 o 1 8 0 325.07 272.14 24.38 o 2 8 0 34.19 27.69 13.78 o 3 8 0 376.37 389.40 25.88 o 4 8 0 1792.57 1817.84 75.95 o 5 8 0 1048.71 1013.99 44.56 o 6 8 0 78.81 66.07 15.82 o 7 8 0 912.65 945.80 60.47 o 8 8 0 1697.20 1799.74 96.88 o 9 8 0 85.32 53.36 26.17 o 10 8 0 102.15 74.59 27.88 o -8 9 0 421.93 456.44 63.49 o -7 9 0 351.39 387.29 58.25 o -6 9 0 15.78 11.54 22.86 o -5 9 0 88.10 71.06 30.71 o -4 9 0 257.36 226.22 41.03 o -3 9 0 220.57 252.14 40.97 o -2 9 0 296.52 336.84 42.96 o -1 9 0 263.47 328.86 31.09 o 0 9 0 1796.17 1836.94 136.44 o 1 9 0 119.74 97.63 42.89 o 2 9 0 280.12 313.32 62.78 o 3 9 0 58.76 25.42 13.02 o 4 9 0 599.01 585.22 55.02 o 5 9 0 1223.55 1278.23 87.25 o 6 9 0 653.08 553.02 55.64 o 7 9 0 360.97 327.03 27.56 o 8 9 0 793.10 870.87 81.69 o 9 9 0 118.50 142.71 44.96 o 10 9 0 141.69 101.51 32.45 o -7 10 0 3.47 -19.65 25.66 o -6 10 0 71.85 38.53 28.63 o -5 10 0 1.81 -19.63 19.63 o -4 10 0 234.15 250.64 45.57 o -3 10 0 696.78 720.20 45.08 o -2 10 0 768.67 685.24 44.30 o -1 10 0 0.06 -14.30 14.30 o 0 10 0 685.68 716.01 43.44 o 1 10 0 0.47 -12.61 12.61 o 2 10 0 795.29 721.20 42.79 o 3 10 0 372.19 413.35 46.64 o 4 10 0 108.20 126.00 31.99 o 5 10 0 1443.64 1582.71 103.13 o 6 10 0 348.79 300.92 47.44 o 7 10 0 23.88 33.57 25.31 o 8 10 0 43.08 35.86 29.29 o 9 10 0 4.18 -1.90 27.66 o -5 11 0 178.84 139.55 40.94 o -4 11 0 80.50 92.74 33.43 o -3 11 0 812.55 707.72 67.70 o -2 11 0 563.69 571.06 54.81 o -1 11 0 0.29 -12.41 17.50 o 0 11 0 151.60 138.52 32.40 o 1 11 0 0.06 2.31 15.67 o 2 11 0 420.17 463.47 37.77 o 3 11 0 173.76 146.30 39.18 o 4 11 0 68.56 77.87 33.46 o 5 11 0 735.57 709.72 66.22 o 6 11 0 200.66 230.04 46.02 o 7 11 0 5.33 20.35 27.77 o 8 11 0 1.72 13.32 28.46 o -4 12 0 57.47 4.33 29.67 o -3 12 0 674.42 719.71 71.48 o -2 12 0 443.55 570.14 49.57 o -1 12 0 26.74 23.27 19.94 o 0 12 0 1.67 -13.33 16.59 o 1 12 0 1.68 -7.93 19.19 o 2 12 0 8.20 20.69 26.78 o 3 12 0 5.46 -17.33 28.78 o 4 12 0 114.54 145.38 40.89 o 5 12 0 264.95 251.80 50.43 o 6 12 0 170.71 163.15 43.18 o -1 13 0 71.77 69.13 28.72 o 0 13 0 14.60 4.37 23.30 o 1 13 0 12.20 17.01 22.52 o 2 13 0 0.73 -20.27 30.33 o 3 13 0 71.73 63.90 37.01 o 4 13 0 367.97 464.88 68.24 o -3 -13 1 22.74 0.77 30.84 o -2 -13 1 502.96 686.82 82.44 o -1 -13 1 618.27 679.97 73.05 o 0 -13 1 102.83 128.69 41.25 o -6 -12 1 0.68 -15.19 25.93 o -5 -12 1 101.30 66.97 34.08 o -4 -12 1 228.51 205.60 45.89 o -3 -12 1 2.09 -19.14 29.77 o -2 -12 1 292.45 284.20 55.55 o -1 -12 1 506.26 512.73 45.57 o 0 -12 1 120.24 120.96 31.17 o 1 -12 1 0.25 -16.15 17.28 o 2 -12 1 20.17 3.77 19.88 o 3 -12 1 18.32 31.22 29.98 o -7 -11 1 106.41 119.64 38.54 o -6 -11 1 42.70 9.69 25.95 o -5 -11 1 44.31 89.51 35.62 o -4 -11 1 3.72 25.05 26.33 o -3 -11 1 102.41 89.73 38.67 o -2 -11 1 256.74 288.28 85.05 o -1 -11 1 101.45 88.35 41.49 o 0 -11 1 1.44 -15.64 15.64 o 1 -11 1 53.53 18.27 17.22 o 2 -11 1 231.22 251.40 33.74 o 3 -11 1 375.63 382.29 62.58 o 4 -11 1 34.54 54.23 31.46 o 5 -11 1 59.41 64.89 34.53 o -8 -10 1 19.73 20.99 27.50 o -7 -10 1 22.79 39.97 31.11 o -6 -10 1 87.07 77.20 31.54 o -5 -10 1 354.17 443.67 56.63 o -4 -10 1 52.04 60.88 27.69 o -3 -10 1 33.31 39.23 27.37 o -2 -10 1 276.33 288.97 34.04 o -1 -10 1 184.63 166.84 25.81 o 0 -10 1 4.17 -8.65 13.43 o 1 -10 1 186.76 207.66 33.81 o 2 -10 1 6.47 -8.07 15.57 o 3 -10 1 739.47 847.09 50.87 o 4 -10 1 773.41 825.22 49.71 o 5 -10 1 19.39 22.62 27.93 o 6 -10 1 146.60 174.95 43.45 o -9 -9 1 11.24 4.57 32.23 o -8 -9 1 61.99 -10.52 27.72 o -7 -9 1 25.17 -13.91 22.83 o -6 -9 1 197.65 181.17 39.93 o -5 -9 1 617.71 591.69 56.22 o -4 -9 1 649.28 611.55 56.42 o -3 -9 1 1.75 -11.03 11.03 o -2 -9 1 241.38 261.68 27.00 o -1 -9 1 70.83 77.78 36.31 o 0 -9 1 145.65 238.57 84.86 o 1 -9 1 612.07 635.88 41.09 o 2 -9 1 67.56 32.72 19.43 o 3 -9 1 1205.03 1312.91 78.33 o 4 -9 1 1776.20 1906.88 81.28 o 5 -9 1 79.39 92.37 29.88 o 6 -9 1 61.49 29.83 27.42 o 7 -9 1 27.44 68.41 32.07 o 8 -9 1 58.56 45.80 32.42 o -10 -8 1 0.46 -12.23 21.23 o -9 -8 1 16.28 5.36 17.95 o -8 -8 1 388.48 462.00 39.91 o -7 -8 1 108.92 101.20 23.06 o -6 -8 1 112.22 116.49 18.72 o -5 -8 1 2188.67 2227.39 79.39 o -4 -8 1 3810.38 3756.13 187.53 o -3 -8 1 87.53 80.29 15.45 o -2 -8 1 520.70 487.54 31.12 o -1 -8 1 859.69 894.43 44.99 o 0 -8 1 94.80 101.75 29.84 o 1 -8 1 524.98 528.30 34.39 o 2 -8 1 5.07 -2.08 12.18 o 3 -8 1 2255.17 2332.37 91.80 o 4 -8 1 1911.14 1804.32 110.78 o 5 -8 1 55.87 65.82 25.07 o 6 -8 1 113.13 122.20 32.85 o 7 -8 1 8.48 -5.05 22.64 o 8 -8 1 82.94 72.85 32.71 o -11 -7 1 44.29 47.34 27.61 o -10 -7 1 24.84 9.40 22.38 o -9 -7 1 34.22 26.44 22.32 o -8 -7 1 679.98 609.76 49.20 o -7 -7 1 352.60 381.61 35.61 o -6 -7 1 288.83 260.44 33.76 o -5 -7 1 5372.98 5376.52 169.02 o -4 -7 1 5558.05 5945.85 180.11 o -3 -7 1 733.81 746.52 26.92 o -2 -7 1 945.48 968.60 36.22 o -1 -7 1 911.12 864.31 42.17 o 0 -7 1 11.37 -0.89 17.05 o 1 -7 1 66.99 64.89 14.61 o 2 -7 1 1021.32 995.95 48.32 o 3 -7 1 2781.07 2902.52 105.98 o 4 -7 1 1515.12 1494.15 93.36 o 5 -7 1 0.14 -14.37 14.37 o 6 -7 1 348.07 392.10 49.23 o 7 -7 1 12.99 17.62 22.75 o 8 -7 1 23.61 18.58 27.77 o 9 -7 1 17.00 -9.24 23.90 o -11 -6 1 18.51 15.30 25.71 o -10 -6 1 351.24 413.28 47.92 o -9 -6 1 149.77 152.79 31.33 o -8 -6 1 253.82 300.52 37.02 o -7 -6 1 497.78 456.82 38.69 o -6 -6 1 171.38 161.91 23.21 o -5 -6 1 5193.97 5467.94 166.73 o -4 -6 1 6766.92 6641.87 163.05 o -3 -6 1 533.76 532.75 20.57 o -2 -6 1 630.30 621.49 22.21 o -1 -6 1 299.23 332.52 30.45 o 0 -6 1 9.55 5.27 8.13 o 1 -6 1 156.34 176.94 19.32 o 2 -6 1 1717.18 1749.52 88.49 o 3 -6 1 6087.95 5918.34 190.81 o 4 -6 1 976.04 905.60 63.42 o 5 -6 1 56.89 65.93 24.19 o 6 -6 1 1275.62 1242.26 83.74 o 7 -6 1 251.72 282.43 43.00 o 8 -6 1 116.73 112.35 31.46 o 9 -6 1 161.32 251.82 43.96 o 10 -6 1 111.62 106.44 38.08 o -11 -5 1 5.99 -1.82 22.70 o -10 -5 1 501.45 532.93 48.65 o -9 -5 1 55.17 62.11 23.85 o -8 -5 1 69.36 60.54 21.79 o -7 -5 1 692.06 671.93 46.43 o -6 -5 1 2.04 -1.63 12.28 o -5 -5 1 3263.82 3184.54 137.78 o -4 -5 1 6749.64 6760.10 196.79 o -3 -5 1 521.08 534.34 19.57 o -2 -5 1 363.03 322.58 13.82 o -1 -5 1 1491.63 1587.93 43.36 o 0 -5 1 817.84 731.07 33.60 o 1 -5 1 1694.66 1857.06 87.35 o 2 -5 1 2994.06 3016.17 103.74 o 3 -5 1 7350.72 7145.98 267.38 o 4 -5 1 1607.41 1445.40 64.46 o 5 -5 1 134.07 102.55 14.00 o 6 -5 1 1117.01 1190.01 49.18 o 7 -5 1 206.80 260.37 38.54 o 8 -5 1 495.05 522.34 51.91 o 9 -5 1 408.84 477.62 50.25 o 10 -5 1 9.04 21.95 28.89 o -11 -4 1 0.66 -13.54 19.92 o -10 -4 1 320.57 329.25 43.86 o -9 -4 1 129.80 120.29 29.62 o -8 -4 1 24.90 -0.67 16.82 o -7 -4 1 32.79 32.15 16.29 o -6 -4 1 795.03 724.53 45.49 o -5 -4 1 4649.90 4562.84 189.37 o -4 -4 1 2024.40 1974.46 80.25 o -3 -4 1 559.29 627.50 20.73 o -2 -4 1 6428.00 6667.05 159.92 o -1 -4 1 72.15 85.95 14.11 o 0 -4 1 9435.80 9966.12 299.99 o 1 -4 1 4755.94 4929.88 155.51 o 2 -4 1 1059.69 1019.14 30.19 o 3 -4 1 3937.68 3912.78 118.55 o 4 -4 1 4890.08 4896.09 225.87 o 5 -4 1 0.23 -0.80 6.42 o 6 -4 1 1200.45 1262.81 77.30 o 7 -4 1 478.29 459.33 44.25 o 8 -4 1 529.51 599.61 52.26 o 9 -4 1 641.19 720.74 59.86 o 10 -4 1 7.28 -15.94 15.94 o -12 -3 1 119.67 39.02 28.07 o -11 -3 1 37.64 30.52 23.98 o -10 -3 1 298.67 250.86 36.73 o -9 -3 1 48.53 4.46 18.43 o -8 -3 1 2118.71 2039.55 104.47 o -7 -3 1 1681.14 1573.86 82.33 o -6 -3 1 505.96 533.91 36.99 o -5 -3 1 5811.23 5378.69 219.90 o -4 -3 1 4369.33 3922.18 161.71 o -3 -3 1 6.01 1.81 3.10 o -2 -3 1 611.27 606.46 18.90 o -1 -3 1 1673.67 1721.02 44.20 o 0 -3 1 23627.93 24820.04 1172.27 o 1 -3 1 5623.01 5719.17 263.61 o 2 -3 1 415.01 461.67 18.09 o 3 -3 1 632.97 565.85 23.39 o 4 -3 1 1339.12 1257.76 45.44 o 5 -3 1 388.59 414.30 22.22 o 6 -3 1 298.40 333.92 21.34 o 7 -3 1 198.64 190.28 20.51 o 8 -3 1 1151.71 1223.03 81.32 o 9 -3 1 588.51 594.25 68.77 o 10 -3 1 108.09 36.88 20.94 o -12 -2 1 61.29 31.91 26.11 o -11 -2 1 117.59 65.03 27.83 o -10 -2 1 355.60 304.35 40.79 o -9 -2 1 180.77 156.78 28.76 o -8 -2 1 2159.95 1958.96 100.19 o -7 -2 1 3366.03 3428.66 153.05 o -6 -2 1 19.37 20.99 11.38 o -5 -2 1 6181.42 5794.88 235.16 o -4 -2 1 5063.00 5259.39 211.63 o -3 -2 1 405.74 342.97 22.19 o -2 -2 1 1094.63 1117.77 35.27 o -1 -2 1 534.60 632.30 17.89 o 0 -2 1 312.03 333.23 15.16 o 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