# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_I _shelx_title ' 040516c in P2(1)/n' _shelx_refln_list_code 4 _shelx_F_calc_maximum 279.33 _exptl_crystal_F_000 1320.00 _reflns_d_resolution_high 0.8400 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 9.2011 _cell_length_b 10.9326 _cell_length_c 31.1643 _cell_angle_alpha 90.000 _cell_angle_beta 92.821 _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 62362.47 52357.82 859.05 o 4 0 0 1680.62 1007.71 42.78 o 6 0 0 515.71 632.45 65.08 o 8 0 0 722.95 525.01 131.72 o 10 0 0 289.19 156.44 117.68 o 1 1 0 14328.96 15534.89 143.37 o 2 1 0 10030.13 10607.58 114.04 o 3 1 0 2711.15 3493.97 65.82 o 4 1 0 453.24 241.34 31.95 o 5 1 0 3236.27 3021.40 82.11 o 6 1 0 1169.85 1085.60 67.96 o 7 1 0 3250.20 3346.08 117.74 o 8 1 0 556.70 690.29 155.64 o 9 1 0 388.97 290.42 95.61 o 10 1 0 3.70 42.15 84.49 o 0 2 0 2344.49 1464.86 132.98 o 1 2 0 57238.95 66299.33 502.80 o 2 2 0 14171.64 15164.92 133.06 o 3 2 0 5058.34 3698.50 72.49 o 4 2 0 8168.63 9887.72 139.08 o 5 2 0 2109.25 2124.15 68.13 o 6 2 0 639.92 759.76 61.81 o 7 2 0 402.03 987.34 115.48 o 8 2 0 59.39 66.55 51.55 o 9 2 0 208.93 125.48 79.22 o 10 2 0 0.23 -72.91 72.91 o 1 3 0 186.96 221.98 24.02 o 2 3 0 4286.81 4890.68 67.17 o 3 3 0 1379.60 2297.98 110.85 o 4 3 0 11454.85 13105.84 170.49 o 5 3 0 2431.65 2141.99 91.48 o 6 3 0 3402.76 2572.06 96.74 o 7 3 0 0.88 -10.19 31.93 o 8 3 0 545.60 564.95 76.84 o 9 3 0 6.10 -46.62 46.62 o 10 3 0 285.99 324.68 80.63 o 0 4 0 1800.60 2610.94 63.88 o 1 4 0 4190.62 4097.11 67.32 o 2 4 0 5295.02 6750.32 91.98 o 3 4 0 7895.64 9376.78 113.75 o 4 4 0 17.96 23.33 18.85 o 5 4 0 209.54 395.78 45.65 o 6 4 0 266.70 196.05 43.91 o 7 4 0 133.00 -0.80 37.88 o 8 4 0 10.44 -39.34 39.34 o 9 4 0 1.58 -32.37 51.26 o 10 4 0 38.81 -15.07 63.19 o 1 5 0 1190.84 968.19 49.95 o 2 5 0 136.34 70.75 25.58 o 3 5 0 1157.90 1474.65 56.83 o 4 5 0 530.24 627.70 49.42 o 5 5 0 2019.02 2028.81 72.61 o 6 5 0 669.28 854.36 159.16 o 7 5 0 452.04 445.44 62.11 o 8 5 0 99.23 12.87 46.33 o 9 5 0 251.76 287.18 77.58 o 10 5 0 0.08 15.64 62.14 o 0 6 0 6285.50 5758.39 131.54 o 1 6 0 7.64 16.82 24.81 o 2 6 0 4061.63 3916.03 98.14 o 3 6 0 20.52 12.58 21.59 o 4 6 0 125.39 190.64 36.02 o 5 6 0 126.18 108.36 49.29 o 6 6 0 79.23 30.89 37.26 o 7 6 0 5.00 -37.34 41.37 o 8 6 0 139.45 42.95 48.60 o 9 6 0 4.48 -42.29 53.78 o 1 7 0 15.55 48.07 25.50 o 2 7 0 799.09 1029.69 63.68 o 3 7 0 568.06 675.49 47.66 o 4 7 0 802.91 888.08 104.90 o 5 7 0 587.82 893.71 85.46 o 6 7 0 439.45 507.34 77.82 o 7 7 0 381.56 458.27 68.09 o 8 7 0 248.55 200.10 68.88 o 9 7 0 11.86 -36.68 72.89 o 0 8 0 263.06 464.53 117.23 o 1 8 0 747.95 875.43 101.98 o 2 8 0 124.58 51.34 51.49 o 3 8 0 1052.53 1011.48 108.95 o 4 8 0 53.15 -9.95 39.65 o 5 8 0 221.54 146.72 57.29 o 6 8 0 51.60 -10.65 46.27 o 7 8 0 8.76 18.74 53.14 o 8 8 0 6.46 57.19 73.01 o 1 9 0 51.19 -27.52 60.18 o 2 9 0 65.05 -37.30 52.46 o 3 9 0 37.57 -22.32 48.29 o 4 9 0 1587.31 1715.17 126.39 o 5 9 0 20.99 149.61 75.32 o 6 9 0 354.78 338.99 148.36 o 7 9 0 109.34 77.16 80.60 o 0 10 0 686.42 706.25 156.79 o 1 10 0 266.33 197.39 75.29 o 2 10 0 735.85 733.82 110.74 o 3 10 0 198.10 221.96 78.20 o 4 10 0 321.06 232.66 84.42 o 5 10 0 33.97 7.07 68.83 o 6 10 0 0.04 -34.75 101.91 o 7 10 0 12.51 -72.90 72.90 o 1 11 0 2.43 67.95 78.76 o 2 11 0 78.32 12.46 71.07 o 3 11 0 84.39 122.27 100.20 o 4 11 0 0.07 -31.61 65.99 o 5 11 0 266.83 246.88 193.74 o 0 12 0 610.89 754.63 176.21 o 1 12 0 4.03 51.73 84.03 o 2 12 0 131.45 182.92 146.99 o 3 12 0 52.36 85.16 79.74 o 4 12 0 20.33 2.62 76.42 o -9 0 1 157.43 349.33 135.25 o -7 0 1 6578.15 6829.10 292.80 o -5 0 1 3099.41 3918.41 105.89 o -3 0 1 1413.96 1527.37 44.48 o -1 0 1 78027.16 87115.66 1185.85 o 1 0 1 21344.71 25374.86 624.84 o 3 0 1 654.79 827.73 34.22 o 5 0 1 136.82 51.21 30.29 o 7 0 1 838.52 621.15 124.83 o 9 0 1 1998.88 1903.95 228.45 o -10 1 1 311.57 223.99 93.82 o -9 1 1 687.04 755.45 119.01 o -8 1 1 3168.05 3339.80 158.57 o -7 1 1 97.35 91.40 47.27 o -6 1 1 1549.18 1597.99 63.03 o -5 1 1 409.08 257.05 36.49 o -4 1 1 1354.12 1773.55 53.98 o -3 1 1 8578.57 10360.67 129.26 o -2 1 1 1022.64 1437.50 80.46 o -1 1 1 2774.70 2815.49 48.91 o 0 1 1 54201.70 59286.84 803.41 o 1 1 1 15138.01 14796.04 148.06 o 2 1 1 14856.82 17575.66 164.28 o 3 1 1 780.40 991.82 30.34 o 4 1 1 9076.89 11897.70 124.00 o 5 1 1 1098.64 1385.21 39.33 o 6 1 1 1518.72 1671.93 67.06 o 7 1 1 2832.25 3026.98 112.36 o 8 1 1 398.27 482.12 191.61 o 9 1 1 10.04 7.09 76.50 o 10 1 1 2.72 -21.76 87.66 o -10 2 1 12.00 -36.27 72.28 o -9 2 1 46.55 -19.63 46.78 o -8 2 1 464.58 536.27 75.92 o -7 2 1 0.28 -0.08 38.08 o -6 2 1 3104.30 2962.40 86.34 o -5 2 1 126.21 56.31 38.57 o -4 2 1 3713.52 3789.97 81.83 o -3 2 1 20670.01 20409.83 207.66 o -2 2 1 12499.97 15035.22 132.57 o -1 2 1 28764.38 35401.57 320.31 o 0 2 1 35947.10 40011.11 445.37 o 1 2 1 3122.97 3172.03 109.83 o 2 2 1 479.07 639.33 54.39 o 3 2 1 15475.12 17434.63 184.09 o 4 2 1 1565.38 1086.64 55.47 o 5 2 1 4708.97 3793.31 89.98 o 6 2 1 241.56 202.93 40.69 o 7 2 1 168.23 166.53 41.83 o 8 2 1 1184.01 1425.44 111.42 o 9 2 1 0.89 -57.25 57.25 o 10 2 1 255.22 269.47 90.93 o -10 3 1 16.95 -2.40 57.11 o -9 3 1 207.20 176.14 66.36 o -8 3 1 0.19 -37.25 47.64 o -7 3 1 715.82 1095.64 76.98 o -6 3 1 341.24 301.47 45.00 o -5 3 1 1469.25 1704.60 64.01 o -4 3 1 896.79 856.56 51.93 o -3 3 1 119.74 45.80 33.69 o -2 3 1 112.57 78.75 16.17 o -1 3 1 1258.07 1221.66 32.37 o 0 3 1 88.08 57.50 11.66 o 1 3 1 155.44 281.26 36.37 o 2 3 1 891.28 548.59 29.45 o 3 3 1 35075.52 42165.84 368.23 o 4 3 1 5835.29 5377.06 101.54 o 5 3 1 7212.00 7939.19 135.46 o 6 3 1 119.65 196.27 39.96 o 7 3 1 644.72 922.31 95.80 o 8 3 1 0.05 -21.55 43.36 o 9 3 1 88.17 19.03 59.50 o 10 3 1 15.20 -71.22 71.22 o -10 4 1 2.32 -32.56 59.61 o -9 4 1 125.23 144.05 61.01 o -8 4 1 17.11 -33.20 42.51 o -7 4 1 1.08 -32.73 32.73 o -6 4 1 918.54 1080.18 123.96 o -5 4 1 3.12 30.39 27.96 o -4 4 1 10847.62 10870.30 127.07 o -3 4 1 5107.72 4928.21 107.74 o -2 4 1 6335.33 7096.70 94.74 o -1 4 1 2231.63 1758.89 75.01 o 0 4 1 2949.99 3265.98 41.02 o 1 4 1 3455.70 3340.90 70.06 o 2 4 1 5911.82 5108.82 94.56 o 3 4 1 463.25 529.08 35.43 o 4 4 1 278.76 128.91 23.31 o 5 4 1 1293.60 1194.93 56.38 o 6 4 1 868.46 974.27 69.57 o 7 4 1 522.35 492.68 60.13 o 8 4 1 138.04 70.00 51.85 o 9 4 1 77.30 92.08 58.13 o 10 4 1 150.53 97.12 76.55 o -10 5 1 167.78 301.03 83.60 o -9 5 1 22.62 24.12 61.97 o -8 5 1 143.80 187.30 53.86 o -7 5 1 460.69 398.68 59.78 o -6 5 1 1178.92 1314.14 69.56 o -5 5 1 2.27 -10.50 29.73 o -4 5 1 41.30 88.34 24.30 o -3 5 1 29.33 -17.72 17.72 o -2 5 1 6554.97 6624.20 103.60 o 0 5 1 3437.37 3259.27 45.17 o 1 5 1 3305.99 3067.27 64.64 o 2 5 1 9323.78 10066.31 133.02 o 3 5 1 816.82 788.91 62.25 o 4 5 1 1038.63 1436.23 46.24 o 5 5 1 481.91 444.48 49.34 o 6 5 1 162.62 163.20 43.58 o 7 5 1 14.03 -0.85 39.49 o 8 5 1 10.27 -37.75 37.75 o 9 5 1 3.79 -19.58 49.99 o 10 5 1 7.03 87.38 67.34 o -9 6 1 0.12 -55.79 55.79 o -8 6 1 53.34 13.74 48.43 o -7 6 1 62.02 60.51 47.83 o -6 6 1 0.14 -29.59 34.88 o -5 6 1 1848.22 1851.51 73.90 o -4 6 1 742.23 524.35 51.03 o -3 6 1 1413.49 1278.15 45.82 o -2 6 1 47.94 -9.56 37.49 o -1 6 1 3014.19 3070.00 67.19 o 0 6 1 26.61 10.82 16.13 o 1 6 1 3879.76 3365.78 70.72 o 2 6 1 15.87 0.49 29.70 o 3 6 1 42.79 22.90 22.86 o 4 6 1 62.55 24.42 28.57 o 5 6 1 127.53 95.97 37.19 o 6 6 1 15.41 9.76 35.06 o 7 6 1 1031.47 1276.35 96.11 o 8 6 1 0.09 -43.15 43.15 o 9 6 1 300.52 362.91 80.96 o -9 7 1 59.92 -3.54 96.49 o -8 7 1 129.19 130.35 56.08 o -7 7 1 172.81 191.32 65.41 o -6 7 1 457.55 627.29 81.77 o -5 7 1 151.86 172.74 45.05 o -4 7 1 0.68 -13.45 31.99 o -3 7 1 0.44 -20.85 28.21 o -2 7 1 485.91 530.24 50.52 o -1 7 1 404.46 474.77 40.39 o 0 7 1 1031.68 925.09 63.69 o 1 7 1 2339.72 2330.84 62.75 o 2 7 1 1494.11 1256.23 55.85 o 3 7 1 1888.05 1957.39 60.02 o 4 7 1 140.14 114.65 38.07 o 5 7 1 420.95 599.51 72.70 o 6 7 1 303.58 334.97 74.15 o 7 7 1 232.65 199.71 75.84 o 8 7 1 2.19 -2.81 59.93 o 9 7 1 10.76 1.45 74.85 o -8 8 1 0.06 -44.12 78.47 o -7 8 1 23.89 -1.60 52.70 o -6 8 1 281.61 424.56 72.08 o -5 8 1 12.12 27.23 62.53 o -4 8 1 1767.04 1841.90 122.85 o -3 8 1 29.72 70.84 42.75 o -2 8 1 1475.62 1303.57 103.31 o -1 8 1 70.32 80.97 56.99 o 0 8 1 1430.33 1488.85 131.24 o 1 8 1 17.68 -44.76 44.76 o 2 8 1 5.54 -24.48 32.71 o 3 8 1 133.47 57.86 36.72 o 4 8 1 118.10 54.81 44.10 o 5 8 1 199.11 199.14 58.23 o 6 8 1 170.77 133.04 56.07 o 7 8 1 96.08 70.03 60.66 o 8 8 1 257.25 334.69 78.73 o -7 9 1 71.47 22.21 121.47 o -6 9 1 25.57 -2.54 64.48 o -5 9 1 453.11 371.13 94.66 o -4 9 1 6.22 32.45 59.67 o -3 9 1 2.98 -57.24 57.24 o -2 9 1 55.38 -26.74 53.32 o -1 9 1 446.28 440.84 92.00 o 0 9 1 242.82 206.54 77.96 o 1 9 1 473.36 379.55 87.00 o 2 9 1 61.87 -12.85 58.69 o 3 9 1 1164.46 1316.96 103.89 o 4 9 1 94.47 62.80 85.68 o 5 9 1 1064.72 1377.84 313.32 o 6 9 1 47.29 90.86 88.10 o 7 9 1 47.42 -14.56 118.82 o -7 10 1 18.13 -69.34 71.70 o -6 10 1 3.17 -60.29 69.30 o -5 10 1 151.26 178.86 152.55 o -4 10 1 228.18 302.38 89.19 o -3 10 1 527.98 558.19 105.37 o -2 10 1 138.27 117.02 76.54 o -1 10 1 403.23 241.99 82.70 o 0 10 1 76.79 87.19 73.54 o 1 10 1 331.04 545.21 118.47 o 2 10 1 9.89 -7.32 59.45 o 3 10 1 609.49 721.18 147.83 o 4 10 1 7.72 28.31 62.29 o 5 10 1 17.79 0.45 94.54 o 6 10 1 98.36 26.07 83.15 o -5 11 1 2.43 9.16 82.94 o -4 11 1 84.27 106.04 76.67 o -3 11 1 3.85 27.66 66.87 o -2 11 1 131.46 166.01 84.12 o -1 11 1 38.53 53.88 73.14 o 0 11 1 424.12 359.69 98.68 o 1 11 1 179.87 214.45 113.75 o 2 11 1 188.38 178.56 85.89 o 3 11 1 24.95 -16.16 61.63 o 4 11 1 436.72 438.03 109.82 o 5 11 1 5.10 -84.23 90.96 o -4 12 1 81.98 18.98 82.26 o -3 12 1 118.70 44.81 73.69 o -2 12 1 62.19 -14.65 126.41 o -1 12 1 343.71 536.13 121.12 o 0 12 1 10.36 138.67 83.15 o 1 12 1 78.15 38.04 81.58 o 2 12 1 24.23 97.02 125.18 o 3 12 1 3.47 76.03 80.85 o 4 12 1 13.23 -46.95 74.21 o 0 13 1 42.95 -8.21 87.05 o -10 0 2 66.43 -48.38 94.73 o -8 0 2 3360.65 4153.92 245.57 o -6 0 2 5128.16 5130.67 132.76 o -4 0 2 14167.19 12163.20 194.63 o -2 0 2 11559.53 11853.46 339.05 o 0 0 2 2250.57 2327.39 59.85 o 2 0 2 23407.92 22913.09 467.95 o 4 0 2 11573.21 9572.98 295.40 o 6 0 2 2378.15 1855.29 80.52 o 8 0 2 2033.84 2000.43 184.49 o 10 0 2 114.76 -23.13 112.29 o -10 1 2 97.59 54.36 80.55 o -9 1 2 673.59 991.74 127.56 o -8 1 2 244.13 585.97 98.25 o -7 1 2 24.04 14.35 37.86 o -6 1 2 812.62 1010.41 64.58 o -5 1 2 217.18 119.14 40.11 o -4 1 2 30.53 -14.72 20.41 o -3 1 2 2560.63 3145.40 69.18 o -2 1 2 7743.76 8823.47 175.82 o -1 1 2 13629.14 15352.47 201.72 o 0 1 2 24449.41 28541.05 322.22 o 1 1 2 18097.79 21475.38 199.53 o 2 1 2 6245.35 8347.14 83.76 o 3 1 2 27667.61 29151.57 230.80 o 4 1 2 2.10 2.40 14.43 o 6 1 2 2724.90 2082.67 70.90 o 7 1 2 280.60 341.98 74.88 o 8 1 2 70.77 174.59 77.95 o 9 1 2 134.65 115.16 71.00 o 10 1 2 102.44 -64.48 64.48 o -10 2 2 62.73 133.04 93.52 o -9 2 2 253.18 242.55 67.94 o -8 2 2 703.84 804.44 89.85 o -7 2 2 2294.22 2218.02 98.73 o -6 2 2 1059.93 1131.59 100.02 o -5 2 2 4738.60 4276.69 95.97 o -4 2 2 11475.16 11188.46 151.23 o -3 2 2 20286.96 17959.58 191.11 o -2 2 2 663.36 564.53 39.73 o -1 2 2 45666.77 52306.12 461.85 o 0 2 2 13.74 -10.59 18.71 o 1 2 2 2921.98 2966.49 53.25 o 2 2 2 15933.33 17580.03 170.12 o 3 2 2 13393.89 13347.75 152.65 o 4 2 2 2456.77 2186.95 62.82 o 5 2 2 7582.24 7677.49 129.32 o 6 2 2 189.31 122.81 36.58 o 7 2 2 2808.29 2417.68 89.80 o 8 2 2 399.94 506.04 74.69 o 9 2 2 282.63 199.40 76.39 o 10 2 2 86.49 66.04 86.86 o -10 3 2 171.15 187.36 70.98 o -9 3 2 4.42 -48.72 48.72 o -8 3 2 10.47 -39.30 39.30 o -7 3 2 16.51 -13.18 31.66 o -6 3 2 1.64 -28.52 28.52 o -5 3 2 621.26 1092.73 55.97 o -4 3 2 3055.24 2678.02 72.25 o -3 3 2 2268.64 1775.80 51.32 o -2 3 2 8102.01 9077.48 98.71 o -1 3 2 4099.96 3834.89 63.93 o 0 3 2 1783.78 1504.49 39.41 o 1 3 2 597.57 714.29 28.87 o 2 3 2 15072.25 13816.70 227.41 o 3 3 2 4005.17 3971.25 140.53 o 4 3 2 11609.10 10635.11 149.91 o 5 3 2 9.88 -20.16 30.32 o 6 3 2 40.44 -8.15 29.12 o 7 3 2 232.22 238.90 46.90 o 8 3 2 74.68 65.55 51.01 o 9 3 2 20.96 -46.57 46.57 o 10 3 2 43.96 40.02 80.30 o -10 4 2 161.27 141.18 67.94 o -9 4 2 109.12 128.94 64.65 o -8 4 2 88.09 62.06 49.20 o -7 4 2 628.31 617.81 92.78 o -6 4 2 888.61 1082.56 88.96 o -5 4 2 5455.32 5258.51 145.29 o -4 4 2 68.68 26.53 20.72 o -3 4 2 8141.18 7339.52 98.22 o -2 4 2 319.36 166.54 29.44 o -1 4 2 6989.09 6298.16 136.59 o 0 4 2 1361.23 1671.69 28.66 o 1 4 2 1015.19 671.35 31.14 o 2 4 2 60.99 4.02 32.03 o 3 4 2 3718.67 3515.46 76.81 o 4 4 2 4.12 59.74 22.35 o 5 4 2 3716.05 3507.23 90.69 o 6 4 2 1865.98 1698.08 70.77 o 7 4 2 576.11 807.94 71.55 o 8 4 2 32.38 25.92 51.19 o 9 4 2 131.32 58.47 63.58 o 10 4 2 110.49 140.31 72.75 o -10 5 2 11.84 -15.52 59.62 o -9 5 2 21.66 -36.63 54.07 o -8 5 2 355.61 498.15 68.76 o -7 5 2 182.15 69.52 44.37 o -6 5 2 37.93 -18.79 35.84 o -5 5 2 624.88 644.54 57.41 o -4 5 2 803.68 885.60 41.50 o -3 5 2 4460.58 4114.30 75.11 o -2 5 2 1442.58 1543.16 72.94 o -1 5 2 8509.64 9120.00 127.20 o 0 5 2 407.96 592.70 26.11 o 1 5 2 10524.20 9601.56 121.35 o 2 5 2 3869.87 2955.49 90.58 o 3 5 2 3715.95 3510.37 69.43 o 4 5 2 1.31 15.32 19.92 o 5 5 2 117.90 137.01 36.47 o 6 5 2 250.50 215.78 45.23 o 7 5 2 367.57 448.30 72.53 o 8 5 2 14.55 -39.76 39.76 o 9 5 2 9.84 -0.03 54.75 o 10 5 2 62.09 59.02 68.58 o -9 6 2 12.96 38.24 57.34 o -8 6 2 299.82 211.80 57.32 o -7 6 2 14.37 -9.41 43.15 o -6 6 2 1759.60 1516.67 74.64 o -5 6 2 181.76 129.94 40.58 o -4 6 2 179.94 156.40 35.00 o -3 6 2 257.05 166.18 41.64 o -2 6 2 153.33 185.39 30.91 o -1 6 2 691.09 596.52 35.42 o 0 6 2 282.53 459.35 52.42 o 1 6 2 1.48 27.82 43.55 o 2 6 2 2078.21 1936.86 83.91 o 3 6 2 229.23 403.34 63.87 o 4 6 2 984.14 968.46 61.16 o 5 6 2 767.29 934.71 76.54 o 6 6 2 893.02 957.19 78.01 o 7 6 2 5.28 23.57 41.32 o 8 6 2 573.22 637.16 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