# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_I _shelx_title ' 50613B in P2(1)/n' _shelx_refln_list_code 4 _shelx_F_calc_maximum 305.98 _exptl_crystal_F_000 896.00 _reflns_d_resolution_high 0.7877 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -y-1/2, z-1/2' _cell_length_a 8.6563 _cell_length_b 7.6330 _cell_length_c 26.9265 _cell_angle_alpha 90.000 _cell_angle_beta 95.403 _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 5035.58 4625.30 108.83 o 4 0 0 1369.99 1275.67 39.74 o 6 0 0 3007.64 3063.85 85.80 o 8 0 0 29.02 5.29 25.42 o 10 0 0 619.98 630.66 75.42 o 1 1 0 3223.78 3273.55 64.68 o 2 1 0 767.11 754.11 23.33 o 3 1 0 4061.68 4057.30 84.77 o 4 1 0 257.78 294.49 14.14 o 5 1 0 258.89 264.94 15.81 o 6 1 0 1117.99 1145.56 31.87 o 7 1 0 16.56 39.06 16.34 o 8 1 0 467.39 497.70 28.45 o 9 1 0 182.40 204.52 29.99 o 10 1 0 0.26 17.71 30.37 o 0 2 0 115.95 138.32 13.76 o 1 2 0 406.19 411.40 13.60 o 2 2 0 1430.40 1286.68 30.05 o 3 2 0 2562.44 2521.44 47.04 o 4 2 0 7390.32 7355.15 141.35 o 5 2 0 982.16 1032.25 27.93 o 6 2 0 2610.90 2475.47 52.07 o 7 2 0 6.35 -15.07 15.07 o 8 2 0 903.76 844.26 38.48 o 9 2 0 493.30 551.94 40.40 o 10 2 0 317.19 290.46 36.73 o 1 3 0 1009.81 969.83 25.73 o 2 3 0 555.74 550.36 16.96 o 3 3 0 717.82 782.91 25.15 o 4 3 0 4.79 -5.18 10.78 o 5 3 0 315.15 364.09 23.61 o 6 3 0 30.76 34.35 17.16 o 7 3 0 762.08 669.60 33.88 o 8 3 0 5.57 21.01 23.67 o 9 3 0 24.49 66.95 25.95 o 10 3 0 37.46 52.75 30.20 o 0 4 0 2253.29 2068.82 60.04 o 1 4 0 13609.87 13306.79 342.06 o 2 4 0 7531.50 7203.01 140.93 o 3 4 0 957.72 947.00 30.89 o 4 4 0 1163.08 1081.81 42.74 o 5 4 0 520.11 574.23 40.80 o 6 4 0 216.18 251.82 45.39 o 7 4 0 75.01 90.38 37.50 o 8 4 0 522.82 519.74 50.57 o 9 4 0 69.63 76.30 33.67 o 1 5 0 759.98 711.00 26.94 o 2 5 0 160.53 188.18 18.23 o 3 5 0 146.61 149.86 28.36 o 4 5 0 558.82 585.45 43.01 o 5 5 0 359.50 345.40 41.04 o 6 5 0 13.67 -13.60 29.66 o 7 5 0 4.44 -19.21 36.36 o 8 5 0 9.22 17.22 39.73 o 9 5 0 107.29 104.51 84.00 o 0 6 0 6.31 43.44 23.21 o 1 6 0 630.03 612.07 25.51 o 2 6 0 78.94 105.40 28.04 o 3 6 0 120.41 106.44 30.85 o 4 6 0 0.39 -28.65 28.65 o 5 6 0 614.10 625.74 51.65 o 6 6 0 144.41 85.00 71.57 o 7 6 0 289.43 266.42 47.75 o 8 6 0 56.16 26.98 44.29 o 1 7 0 60.57 93.53 26.05 o 2 7 0 305.97 282.30 37.79 o 3 7 0 18.67 16.74 69.16 o 4 7 0 19.31 25.17 35.81 o 5 7 0 12.19 -2.36 43.79 o 6 7 0 45.63 67.66 47.23 o 7 7 0 4.34 -64.55 101.18 o 0 8 0 1.99 14.87 49.73 o 1 8 0 11.09 -51.02 51.02 o 2 8 0 79.63 102.64 30.18 o 3 8 0 680.15 609.85 55.37 o 4 8 0 21.35 -11.62 39.97 o 5 8 0 1.62 29.38 42.13 o 1 9 0 4.29 -41.40 41.40 o 2 9 0 50.12 47.84 41.23 o 3 9 0 0.73 -35.48 35.48 o -9 0 1 688.43 700.34 45.84 o -7 0 1 3122.46 2937.77 86.94 o -5 0 1 5538.28 5593.12 137.51 o -3 0 1 22568.70 22428.05 498.84 o -1 0 1 5036.11 5075.66 161.19 o 1 0 1 3744.77 3742.09 120.65 o 3 0 1 4240.44 4133.72 99.27 o 5 0 1 5217.47 5192.75 128.87 o 7 0 1 547.70 538.70 36.12 o 9 0 1 1744.24 1700.62 70.17 o -10 1 1 127.72 210.48 46.25 o -9 1 1 28.70 -0.32 27.54 o -8 1 1 135.09 201.07 23.28 o -7 1 1 281.88 278.04 21.60 o -6 1 1 3010.10 2913.36 73.21 o -5 1 1 183.04 231.70 14.95 o -4 1 1 20.81 45.08 13.07 o -3 1 1 167.89 205.82 13.73 o -2 1 1 85.15 91.07 6.88 o -1 1 1 265.53 243.61 8.37 o 0 1 1 2801.34 2814.40 145.59 o 1 1 1 9131.28 9393.74 258.08 o 2 1 1 693.59 654.66 15.28 o 3 1 1 61.65 73.65 7.67 o 4 1 1 32.05 31.88 8.78 o 5 1 1 443.96 433.75 19.12 o 6 1 1 79.12 97.71 15.08 o 7 1 1 564.86 542.87 25.13 o 8 1 1 265.93 261.68 24.75 o 9 1 1 5.43 -25.31 25.31 o 10 1 1 10.09 56.48 30.47 o -10 2 1 61.02 44.86 29.41 o -9 2 1 47.37 63.53 27.45 o -8 2 1 218.56 161.93 27.82 o -7 2 1 337.95 369.21 22.70 o -6 2 1 745.50 702.95 26.06 o -5 2 1 1296.03 1132.54 29.53 o -4 2 1 519.26 501.47 20.86 o -3 2 1 5555.67 5584.92 94.06 o -2 2 1 133.52 164.64 10.58 o -1 2 1 93625.63 92962.15 8594.17 o 0 2 1 43412.46 47887.61 1214.72 o 1 2 1 19429.97 19622.02 355.45 o 2 2 1 1832.20 1869.45 40.84 o 3 2 1 1844.44 1726.38 34.94 o 4 2 1 723.33 725.69 23.99 o 5 2 1 2366.98 2269.17 47.13 o 6 2 1 1144.74 1211.49 32.90 o 7 2 1 456.83 482.07 24.95 o 8 2 1 40.71 60.21 23.72 o 9 2 1 836.20 759.43 40.66 o 10 2 1 140.36 160.08 46.37 o -10 3 1 90.87 47.38 29.61 o -9 3 1 296.77 304.52 51.05 o -8 3 1 9.02 4.38 21.90 o -7 3 1 131.55 131.36 24.34 o -6 3 1 443.60 478.32 33.01 o -5 3 1 180.12 226.04 18.26 o -4 3 1 141.28 153.02 14.60 o -3 3 1 6233.84 6608.97 128.21 o -2 3 1 316.75 335.60 19.38 o -1 3 1 674.75 659.83 20.02 o 0 3 1 38.24 32.46 7.88 o 1 3 1 236.55 227.10 13.29 o 2 3 1 276.79 274.17 15.67 o 3 3 1 49.74 48.31 12.03 o 4 3 1 250.12 276.73 18.66 o 5 3 1 708.02 675.45 27.77 o 6 3 1 49.29 35.72 14.54 o 7 3 1 37.77 59.33 23.14 o 8 3 1 204.04 177.13 28.56 o 9 3 1 92.06 80.77 37.40 o 10 3 1 1.94 -12.54 31.19 o -9 4 1 183.16 113.25 41.98 o -8 4 1 94.72 69.44 31.48 o -7 4 1 737.18 641.17 68.75 o -6 4 1 646.98 612.46 41.81 o -5 4 1 1008.88 1041.14 48.32 o -4 4 1 1279.39 1172.20 35.89 o -3 4 1 299.92 292.09 26.35 o -2 4 1 3101.61 2897.96 63.89 o -1 4 1 1090.99 1118.89 31.32 o 0 4 1 2746.22 2450.29 48.49 o 1 4 1 3897.06 3826.71 80.14 o 2 4 1 1339.88 1460.79 39.19 o 3 4 1 259.72 269.79 24.05 o 4 4 1 1651.09 1674.64 45.40 o 5 4 1 532.22 527.89 37.82 o 6 4 1 93.94 61.70 27.71 o 7 4 1 929.17 890.25 50.93 o 8 4 1 375.85 398.21 47.94 o 9 4 1 2.88 47.45 88.79 o -9 5 1 1.32 17.37 40.93 o -8 5 1 18.20 33.22 36.88 o -7 5 1 307.21 296.43 49.15 o -6 5 1 190.59 170.05 46.62 o -5 5 1 185.60 227.69 35.41 o -4 5 1 8.31 -31.96 31.96 o -3 5 1 114.37 114.11 25.31 o -2 5 1 76.35 52.93 14.50 o -1 5 1 221.60 219.23 18.09 o 0 5 1 46.09 29.65 12.01 o 1 5 1 698.54 620.63 25.46 o 2 5 1 240.04 272.54 21.04 o 3 5 1 22.92 20.84 16.90 o 4 5 1 7.08 -12.33 25.47 o 5 5 1 197.60 167.72 35.46 o 6 5 1 63.93 56.31 26.85 o 7 5 1 129.40 134.69 48.43 o 8 5 1 9.88 -6.13 31.63 o 9 5 1 31.15 37.77 45.14 o -8 6 1 108.53 103.74 46.94 o -7 6 1 13.97 -3.47 41.63 o -6 6 1 42.33 68.66 41.68 o -5 6 1 3.53 -0.18 30.96 o -4 6 1 533.58 594.62 47.73 o -3 6 1 1610.98 1546.18 63.37 o -2 6 1 1791.82 1712.97 64.21 o -1 6 1 45.68 65.21 37.27 o 0 6 1 702.63 636.47 25.88 o 1 6 1 26.82 -10.78 15.67 o 2 6 1 2138.06 1986.69 83.21 o 3 6 1 0.30 -0.43 25.68 o 4 6 1 988.00 928.43 54.00 o 5 6 1 219.47 200.76 38.83 o 6 6 1 116.34 125.30 41.92 o 7 6 1 61.68 20.06 43.52 o 8 6 1 222.84 188.06 51.35 o -7 7 1 15.36 41.61 43.88 o -6 7 1 7.02 29.71 40.82 o -5 7 1 1.50 -42.04 76.35 o -4 7 1 92.73 23.00 36.75 o -3 7 1 28.80 33.89 31.27 o -2 7 1 28.01 6.97 50.54 o -1 7 1 265.27 342.52 32.16 o 0 7 1 27.39 24.20 19.06 o 1 7 1 1.38 0.96 22.23 o 2 7 1 132.14 151.03 32.77 o 3 7 1 123.00 182.88 38.63 o 4 7 1 352.79 352.68 50.73 o 5 7 1 2.58 -41.12 81.48 o 6 7 1 10.05 -41.30 41.30 o 7 7 1 1.24 42.67 47.33 o -5 8 1 64.14 23.17 45.18 o -4 8 1 1.48 -37.08 37.08 o -3 8 1 46.94 61.03 36.93 o -2 8 1 10.97 -6.86 32.97 o -1 8 1 55.71 73.74 29.93 o 0 8 1 198.18 244.07 65.80 o 1 8 1 6.53 -9.71 34.39 o 2 8 1 27.70 5.37 46.32 o 3 8 1 218.89 290.41 45.28 o 4 8 1 8.35 4.95 42.21 o 5 8 1 21.89 18.51 68.70 o -3 9 1 4.31 -34.89 34.89 o -2 9 1 24.01 50.01 67.04 o -1 9 1 2.90 -17.79 39.68 o 0 9 1 33.45 16.97 41.53 o 1 9 1 50.47 37.71 42.32 o 2 9 1 0.16 -0.24 41.13 o 3 9 1 31.41 -43.75 43.75 o -10 0 2 83.83 16.74 55.64 o -8 0 2 15.25 -6.69 25.49 o -6 0 2 2387.21 2363.22 71.00 o -4 0 2 12073.41 12416.35 283.11 o -2 0 2 26055.63 26421.50 808.88 o 2 0 2 2024.81 1936.65 48.79 o 4 0 2 14172.77 14419.54 327.13 o 6 0 2 1903.40 1869.84 104.70 o 8 0 2 5147.18 4729.47 152.68 o 10 0 2 388.37 502.65 48.94 o -10 1 2 13.98 -16.31 32.73 o -9 1 2 288.67 291.11 32.58 o -8 1 2 13.80 18.06 19.94 o -7 1 2 422.33 486.48 24.83 o -6 1 2 89.38 97.41 21.00 o -5 1 2 158.14 163.04 13.34 o -4 1 2 8628.08 9426.40 154.20 o -3 1 2 1938.54 1824.21 34.73 o -2 1 2 2519.72 2520.25 49.87 o -1 1 2 82.95 71.47 6.73 o 0 1 2 365.19 354.41 11.00 o 1 1 2 9939.75 9760.95 245.35 o 2 1 2 3819.57 3851.24 64.88 o 3 1 2 23.82 25.52 9.34 o 4 1 2 268.62 272.90 13.81 o 5 1 2 282.67 278.60 16.14 o 6 1 2 0.75 8.70 12.64 o 7 1 2 111.33 114.45 18.02 o 8 1 2 134.06 119.42 21.18 o 9 1 2 0.22 27.19 21.57 o 10 1 2 5.91 -24.14 30.21 o -10 2 2 237.96 234.71 38.01 o -9 2 2 4.34 -24.00 26.92 o -8 2 2 933.90 855.20 39.66 o -7 2 2 926.39 889.56 37.44 o -6 2 2 1444.72 1303.79 35.52 o -5 2 2 4.35 15.05 10.57 o -4 2 2 3426.12 3226.42 59.11 o -3 2 2 1709.41 1757.67 34.73 o -2 2 2 2044.03 1965.44 41.58 o -1 2 2 40362.64 40525.11 1258.32 o 0 2 2 6143.32 6279.90 145.36 o 1 2 2 6536.50 7136.86 133.71 o 2 2 2 554.07 509.48 17.24 o 3 2 2 299.23 262.76 11.85 o 4 2 2 3971.55 3855.63 69.75 o 5 2 2 942.58 956.05 31.70 o 6 2 2 886.57 832.48 27.09 o 7 2 2 68.80 60.60 16.78 o 8 2 2 832.63 804.98 63.49 o 9 2 2 434.48 523.16 38.68 o 10 2 2 510.92 562.07 42.57 o -10 3 2 82.07 91.38 28.84 o -9 3 2 4.78 10.37 24.39 o -8 3 2 64.29 72.32 25.07 o -7 3 2 536.44 555.11 45.53 o -6 3 2 581.14 573.62 40.26 o -5 3 2 112.77 117.01 15.88 o -4 3 2 72.67 92.48 13.79 o -3 3 2 1689.56 1616.10 40.50 o -2 3 2 216.97 202.72 12.75 o -1 3 2 4843.23 4657.61 91.49 o 0 3 2 3442.39 3538.41 71.22 o 1 3 2 36.61 39.70 11.52 o 2 3 2 626.28 616.94 20.98 o 3 3 2 100.48 106.70 13.39 o 4 3 2 25.88 23.82 8.95 o 5 3 2 1102.00 988.56 33.88 o 6 3 2 417.66 407.49 21.61 o 7 3 2 52.57 75.18 27.76 o 8 3 2 128.99 105.81 27.28 o 9 3 2 8.06 -6.74 27.43 o 10 3 2 0.23 -29.19 29.19 o -9 4 2 83.72 97.21 44.29 o -8 4 2 339.53 314.52 70.60 o -7 4 2 65.15 99.26 41.32 o -6 4 2 24.57 2.20 29.97 o -5 4 2 1478.59 1414.55 57.52 o -4 4 2 1021.35 995.43 45.56 o -3 4 2 475.63 466.94 20.94 o -2 4 2 7370.83 7103.30 138.55 o -1 4 2 1184.71 1077.03 41.03 o 0 4 2 1131.64 1059.87 38.49 o 1 4 2 2858.58 2567.26 87.87 o 2 4 2 121.15 127.74 16.30 o 3 4 2 1544.16 1484.64 40.90 o 4 4 2 650.19 614.98 27.74 o 5 4 2 2807.75 2903.35 89.09 o 6 4 2 433.50 416.26 39.63 o 7 4 2 630.25 658.41 46.89 o 8 4 2 202.16 216.48 42.84 o 9 4 2 436.38 528.62 57.48 o -9 5 2 0.67 -9.48 43.77 o -8 5 2 115.22 135.84 44.81 o -7 5 2 20.32 3.70 37.47 o -6 5 2 195.23 303.67 41.24 o -5 5 2 26.05 11.81 29.60 o -4 5 2 637.16 634.97 43.18 o -3 5 2 137.27 155.78 25.62 o -2 5 2 211.53 214.65 18.19 o -1 5 2 52.56 60.01 14.27 o 0 5 2 100.61 108.23 14.51 o 1 5 2 143.61 146.30 16.90 o 2 5 2 150.19 154.41 18.63 o 3 5 2 253.05 222.73 22.57 o 4 5 2 410.82 209.89 46.32 o 5 5 2 245.43 263.44 35.24 o 6 5 2 0.43 15.25 40.08 o 7 5 2 40.08 27.25 33.86 o 8 5 2 0.05 -11.02 51.67 o 9 5 2 55.38 22.84 35.91 o -8 6 2 33.45 4.67 44.68 o -7 6 2 22.86 47.71 40.21 o -6 6 2 0.76 43.30 37.82 o -5 6 2 273.55 286.02 72.79 o -4 6 2 6.45 51.59 30.28 o -3 6 2 1447.52 1326.30 78.85 o -2 6 2 1293.58 1190.21 52.39 o -1 6 2 542.70 503.28 26.23 o 0 6 2 5.87 -14.70 14.70 o 1 6 2 689.80 631.32 26.35 o 2 6 2 674.04 622.64 30.55 o 3 6 2 218.41 332.13 88.30 o 4 6 2 50.52 90.55 48.13 o 5 6 2 8.28 -13.27 33.00 o 6 6 2 162.68 139.30 45.27 o 7 6 2 207.87 202.84 50.35 o 8 6 2 3.43 -13.38 43.07 o -7 7 2 0.19 -45.32 45.32 o -6 7 2 53.53 53.58 40.14 o -5 7 2 29.66 20.43 37.61 o -4 7 2 30.86 -18.53 36.14 o -3 7 2 22.01 -17.34 29.85 o -2 7 2 643.32 599.34 45.78 o -1 7 2 3.63 -22.47 22.47 o 0 7 2 43.18 33.36 23.44 o 1 7 2 57.43 57.83 28.67 o 2 7 2 20.32 -0.68 29.66 o 3 7 2 0.09 4.63 35.06 o 4 7 2 71.94 107.13 53.76 o 5 7 2 83.19 52.86 41.79 o 6 7 2 6.75 -25.47 45.25 o 7 7 2 31.97 60.22 53.39 o -5 8 2 1.24 -36.92 57.09 o -4 8 2 86.55 68.12 41.29 o -3 8 2 439.52 459.28 77.04 o -2 8 2 15.15 1.80 29.16 o -1 8 2 24.09 7.26 41.25 o 0 8 2 0.30 -47.50 52.55 o 1 8 2 148.13 252.10 42.86 o 2 8 2 24.71 23.84 37.62 o 3 8 2 76.87 62.23 43.27 o 4 8 2 218.99 170.99 48.54 o 5 8 2 50.46 43.82 68.49 o -3 9 2 6.86 -24.37 36.14 o -2 9 2 22.96 -19.74 39.49 o -1 9 2 12.88 6.41 66.12 o 0 9 2 13.29 -36.37 37.74 o 1 9 2 21.90 54.48 86.04 o 2 9 2 13.11 -11.98 59.78 o 3 9 2 26.36 10.29 64.62 o -9 0 3 45.63 90.91 32.06 o -7 0 3 2838.05 2659.44 140.73 o -5 0 3 190.99 186.35 21.02 o -3 0 3 5947.59 6219.74 196.24 o -1 0 3 29643.77 25453.48 788.89 o 1 0 3 9829.09 9760.84 308.77 o 3 0 3 8861.80 8628.68 198.12 o 5 0 3 6384.18 6309.34 153.47 o 7 0 3 933.21 882.53 43.51 o 9 0 3 1457.70 1369.75 69.71 o -10 1 3 172.96 227.41 35.92 o -9 1 3 107.22 98.53 28.14 o -8 1 3 344.70 349.02 31.05 o -7 1 3 825.27 805.51 29.01 o -6 1 3 731.96 646.88 27.27 o -5 1 3 344.91 376.65 17.42 o -4 1 3 6383.15 6679.52 111.90 o -3 1 3 426.17 441.98 13.33 o -2 1 3 18636.94 19702.41 309.74 o -1 1 3 156.66 182.13 29.96 o 0 1 3 3429.30 3598.90 82.15 o 1 1 3 1108.24 1089.09 54.48 o 2 1 3 4527.22 4672.04 77.78 o 3 1 3 36.79 26.22 6.84 o 4 1 3 227.69 273.58 14.26 o 5 1 3 593.99 618.00 30.89 o 6 1 3 620.13 617.97 23.87 o 7 1 3 15.52 13.45 16.53 o 8 1 3 6.80 1.33 18.63 o 9 1 3 23.31 29.21 22.67 o 10 1 3 60.72 47.73 31.40 o -10 2 3 24.86 -11.30 24.96 o -9 2 3 10.14 -6.13 34.78 o -8 2 3 9.15 -23.29 25.79 o -7 2 3 550.00 554.54 33.46 o -6 2 3 851.23 878.31 27.29 o -5 2 3 2576.02 2647.41 52.15 o -4 2 3 891.96 914.28 23.33 o -3 2 3 12790.47 13194.22 211.77 o -2 2 3 171.83 203.90 25.17 o -1 2 3 110.73 94.68 11.17 o 0 2 3 282.73 311.14 12.76 o 1 2 3 71.93 71.52 7.98 o 2 2 3 229.88 230.92 13.14 o 3 2 3 5747.77 5663.72 96.36 o 4 2 3 2120.31 2324.62 46.05 o 5 2 3 2989.82 2936.44 57.58 o 6 2 3 332.12 381.22 25.85 o 7 2 3 3308.21 2967.55 62.82 o 8 2 3 1015.63 1064.60 35.98 o 9 2 3 445.13 512.30 37.98 o 10 2 3 88.36 140.44 49.49 o -10 3 3 135.55 110.38 41.24 o -9 3 3 69.26 77.89 29.24 o -8 3 3 161.00 158.84 27.44 o -7 3 3 189.63 216.04 27.70 o -6 3 3 1134.89 1064.13 39.48 o -5 3 3 2623.94 2595.87 98.53 o -4 3 3 215.80 187.84 21.42 o -3 3 3 1873.36 1796.68 41.42 o -2 3 3 317.38 264.36 13.12 o -1 3 3 881.36 815.93 33.08 o 0 3 3 677.56 640.77 20.02 o 1 3 3 229.78 225.61 13.83 o 2 3 3 1356.21 1377.00 35.14 o 3 3 3 1068.40 1155.84 32.66 o 4 3 3 633.50 606.50 20.66 o 5 3 3 258.80 331.17 23.73 o 6 3 3 227.71 254.84 24.38 o 7 3 3 9.83 1.39 19.48 o 8 3 3 79.17 47.77 25.22 o 9 3 3 1.31 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