# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_s92 _shelx_title ' 94SRC191' _shelx_refln_list_code 4 _shelx_F_calc_maximum 217.33 _exptl_crystal_F_000 880.00 _reflns_d_resolution_high 0.8429 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 7.5260 _cell_length_b 14.2210 _cell_length_c 17.2760 _cell_angle_alpha 90.000 _cell_angle_beta 92.339 _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 10950.92 13569.45 730.40 o 3 0 0 3441.62 4438.30 2284.42 o 4 0 0 6511.13 7930.97 1046.99 o 5 0 0 3974.66 4703.21 456.88 o 7 0 0 117.83 207.41 160.85 o 8 0 0 6.43 218.85 223.20 o 1 1 0 6903.94 3510.51 1378.95 o 2 1 0 430.07 1992.14 708.87 o 3 1 0 1343.11 1327.39 256.83 o 4 1 0 575.84 618.55 527.46 o 5 1 0 13.74 291.51 888.27 o 7 1 0 1065.23 815.45 257.58 o 8 1 0 135.53 83.02 130.33 o 1 2 0 7101.22 7757.43 483.22 o 2 2 0 210.63 172.35 20.58 o 3 2 0 2550.68 2747.30 267.03 o 4 2 0 7802.99 8481.14 270.67 o 5 2 0 206.19 571.45 309.14 o 6 2 0 15.20 274.14 275.76 o 7 2 0 229.87 321.44 151.06 o 8 2 0 467.53 477.32 154.11 o 1 3 0 458.62 435.47 28.62 o 2 3 0 49.83 24.00 11.52 o 3 3 0 484.03 464.56 42.23 o 4 3 0 1436.99 1558.87 232.09 o 5 3 0 306.96 1342.58 804.11 o 6 3 0 52.48 107.85 44.77 o 8 3 0 5.11 964.53 1436.15 o 0 4 0 421.15 460.35 42.04 o 1 4 0 354.19 339.25 21.65 o 2 4 0 828.02 829.65 124.16 o 3 4 0 1867.64 2257.78 288.62 o 4 4 0 695.22 534.59 58.90 o 5 4 0 307.92 350.16 102.66 o 6 4 0 2.74 22.11 44.23 o 1 5 0 27.03 24.97 10.77 o 2 5 0 4812.70 4689.78 295.21 o 3 5 0 3480.96 4005.56 396.84 o 4 5 0 77.84 79.48 34.94 o 5 5 0 140.57 111.96 37.32 o 6 5 0 1602.75 1605.63 180.58 o 7 5 0 1868.41 1858.25 135.15 o 0 6 0 11534.83 11997.26 1201.87 o 1 6 0 2833.49 2903.51 211.16 o 2 6 0 1672.66 1725.56 195.35 o 3 6 0 18.58 13.86 27.72 o 4 6 0 1716.88 1482.46 67.90 o 5 6 0 1285.24 1237.05 68.92 o 6 6 0 11.44 27.99 55.98 o 7 6 0 42.42 22.11 44.23 o 1 7 0 2254.27 2486.76 58.63 o 2 7 0 2390.94 2156.53 191.08 o 3 7 0 422.11 321.44 45.67 o 4 7 0 236.59 239.61 42.46 o 5 7 0 5.87 7.00 13.99 o 6 7 0 1068.92 1142.45 86.10 o 7 7 0 1463.62 1452.44 156.82 o 0 8 0 3347.60 3490.06 266.24 o 1 8 0 536.76 473.05 17.05 o 2 8 0 6.55 13.14 25.57 o 3 8 0 2.27 13.14 25.57 o 4 8 0 166.95 133.65 38.51 o 5 8 0 146.10 169.79 79.15 o 6 8 0 394.45 399.45 70.49 o 7 8 0 309.88 332.07 78.55 o 1 9 0 171.24 185.45 24.02 o 2 9 0 64.18 67.73 22.58 o 3 9 0 275.12 264.49 44.61 o 4 9 0 518.83 464.56 63.35 o 5 9 0 565.26 633.96 113.47 o 6 9 0 253.74 242.66 64.10 o 7 9 0 4.22 1.38 2.53 o 0 10 0 52.68 64.54 22.04 o 1 10 0 1019.39 1007.60 49.76 o 2 10 0 207.28 172.35 28.30 o 3 10 0 653.37 571.45 56.21 o 4 10 0 829.04 852.38 74.37 o 5 10 0 126.10 140.53 99.88 o 6 10 0 225.30 180.15 52.60 o 7 10 0 43.67 40.55 81.11 o 1 11 0 1535.48 1466.61 203.80 o 2 11 0 11.17 288.01 140.46 o 3 11 0 1317.02 977.41 498.26 o 4 11 0 377.22 1704.30 822.00 o 5 11 0 446.14 1011.94 262.54 o 6 11 0 598.85 416.10 129.04 o 0 12 0 2013.76 1987.11 148.49 o 1 12 0 685.29 710.13 67.88 o 2 12 0 280.67 274.14 45.42 o 3 12 0 11.80 19.44 38.01 o 4 12 0 1165.72 1306.93 141.67 o 5 12 0 1060.21 1096.56 136.26 o 1 13 0 895.79 892.89 70.26 o 2 13 0 861.27 995.20 80.36 o 3 13 0 361.58 411.28 95.37 o 4 13 0 50.50 77.75 129.58 o 0 14 0 841.73 785.11 109.81 o 1 14 0 198.11 169.79 43.40 o 2 14 0 565.26 629.04 68.80 o 3 14 0 55.34 52.56 103.70 o 1 15 0 56.29 49.76 52.52 o 2 15 0 490.35 633.96 78.94 o 0 16 0 91.57 95.98 65.27 o 1 16 0 31.81 24.97 48.95 o -8 1 1 38.99 261.32 253.40 o -7 1 1 7.07 174.93 209.92 o -6 1 1 15.73 35.72 71.43 o -5 1 1 0.16 70.99 141.98 o -4 1 1 163.09 172.35 48.88 o -3 1 1 4045.16 4219.16 76.36 o -2 1 1 3994.54 5779.92 2711.20 o -1 1 1 1683.99 1807.91 249.94 o 1 1 1 1754.08 1701.23 88.90 o 2 1 1 11557.66 13049.55 425.29 o 3 1 1 816.44 5413.50 5435.13 o 4 1 1 509.02 419.27 48.15 o 5 1 1 32.15 36.90 72.60 o 7 1 1 86.10 62.98 124.40 o 8 1 1 771.97 704.92 192.49 o -8 2 1 239.24 460.35 214.41 o -7 2 1 360.18 380.11 756.39 o -6 2 1 155.57 335.65 297.95 o -5 2 1 1003.19 1653.08 756.83 o -4 2 1 10445.50 11320.30 458.65 o -3 2 1 342.41 297.32 50.68 o -2 2 1 5748.23 6676.22 80.05 o -1 2 1 47233.42 47518.04 256.28 o 0 2 1 7360.42 7602.89 922.60 o 1 2 1 4314.87 4906.94 192.16 o 2 2 1 1976.97 1952.32 138.52 o 3 2 1 75.17 989.03 776.43 o 4 2 1 1640.44 1733.71 130.54 o 5 2 1 2925.82 3478.50 288.91 o 6 2 1 541.22 107.85 213.66 o 7 2 1 0.48 16.93 33.06 o 8 2 1 49.93 135.92 269.56 o -8 3 1 658.39 1474.93 835.29 o -7 3 1 1655.74 1566.61 93.07 o -6 3 1 61.85 172.35 159.49 o -5 3 1 185.49 293.95 117.58 o -4 3 1 1789.28 1866.70 177.78 o -3 3 1 15.63 8.07 4.45 o -2 3 1 304.87 277.39 16.32 o -1 3 1 17536.46 17648.91 3540.19 o 0 3 1 3774.19 3919.22 196.27 o 1 3 1 4715.31 5442.37 216.83 o 2 3 1 585.15 576.14 51.74 o 3 3 1 8358.55 7049.53 658.07 o 4 3 1 1681.27 1415.34 51.60 o 5 3 1 4114.65 4503.81 447.09 o 6 3 1 2406.79 2605.40 400.06 o 7 3 1 126.00 624.14 171.33 o -7 4 1 1.02 7.53 14.51 o -6 4 1 1429.27 1349.77 71.99 o -5 4 1 2734.54 2778.20 237.54 o -4 4 1 1232.08 1090.08 64.69 o -3 4 1 234.04 185.45 13.34 o -2 4 1 3.73 10.45 20.27 o -1 4 1 81.01 32.29 12.25 o 0 4 1 8283.33 9105.76 710.51 o 2 4 1 773.05 904.64 147.34 o 3 4 1 6258.67 6532.91 1520.39 o 4 4 1 1025.72 940.34 48.07 o 5 4 1 226.48 307.54 99.65 o 6 4 1 434.88 403.37 43.29 o 7 4 1 93.49 131.39 107.81 o -7 5 1 74.75 64.54 48.80 o -6 5 1 120.68 114.04 46.03 o -5 5 1 680.06 689.39 66.88 o -4 5 1 482.84 391.65 46.53 o -3 5 1 115.89 74.33 28.72 o -2 5 1 1304.57 982.88 49.14 o -1 5 1 293.81 290.60 20.04 o 0 5 1 234.12 230.60 26.78 o 1 5 1 7.30 13.86 26.99 o 2 5 1 243.76 147.58 16.66 o 3 5 1 4474.59 4948.20 1116.45 o 4 5 1 7.83 14.60 28.45 o 5 5 1 794.86 763.30 54.13 o 6 5 1 135.75 145.21 61.39 o 7 5 1 636.38 490.25 99.78 o -7 6 1 234.67 172.35 61.74 o -6 6 1 380.39 317.94 55.90 o -3 6 1 241.83 233.59 32.94 o -2 6 1 31.67 30.10 60.20 o -1 6 1 544.24 694.55 149.75 o 0 6 1 53.97 67.73 59.66 o 1 6 1 1.41 8.07 16.14 o 2 6 1 980.36 1077.18 70.74 o 3 6 1 120.00 129.16 17.81 o 4 6 1 306.36 290.60 43.42 o 5 6 1 54.36 34.55 67.96 o 6 6 1 5.73 9.83 19.66 o 7 6 1 24.92 33.41 65.69 o -7 7 1 7.07 20.31 39.74 o -6 7 1 2.06 9.22 18.45 o -5 7 1 22.46 40.55 81.11 o -4 7 1 459.66 419.27 32.10 o -3 7 1 883.57 807.22 55.67 o -2 7 1 1619.93 1528.07 467.23 o -1 7 1 26.47 34.55 36.86 o 0 7 1 72.23 81.24 30.02 o 1 7 1 569.60 507.75 30.91 o 2 7 1 1116.99 892.89 40.99 o 3 7 1 408.11 324.96 28.26 o 4 7 1 69.97 55.44 40.85 o 5 7 1 8.23 16.93 33.86 o 6 7 1 162.91 138.22 34.55 o 7 7 1 563.90 684.26 82.01 o -7 8 1 428.65 498.96 83.16 o -6 8 1 89.65 84.81 59.55 o -5 8 1 1273.10 1393.31 131.65 o -4 8 1 1335.49 1314.02 106.54 o -3 8 1 1072.19 1070.76 115.41 o -2 8 1 54.46 25.95 50.91 o -1 8 1 2856.24 3184.52 165.86 o 0 8 1 3542.40 3307.31 90.15 o 1 8 1 3740.72 4516.96 276.55 o 2 8 1 146.30 147.58 26.18 o 3 8 1 742.02 684.26 46.13 o 4 8 1 1340.96 1077.18 77.17 o 5 8 1 448.82 423.29 60.47 o 6 8 1 633.54 633.96 64.14 o -7 9 1 734.12 796.13 121.63 o -6 9 1 593.68 562.12 83.62 o -5 9 1 298.12 290.60 83.51 o -4 9 1 620.39 619.25 112.15 o -3 9 1 23.91 21.20 42.41 o -2 9 1 800.09 679.14 76.60 o -1 9 1 1435.11 1169.09 67.00 o 0 9 1 9.20 16.13 32.27 o 1 9 1 3359.42 3074.90 217.31 o 2 9 1 933.08 846.66 45.61 o 3 9 1 1316.15 1271.75 55.90 o 4 9 1 8.23 21.20 41.50 o 5 9 1 2017.59 2004.61 114.05 o 6 9 1 862.16 946.36 90.42 o 7 9 1 91.11 116.14 71.80 o -6 10 1 525.55 443.69 70.16 o -5 10 1 439.94 477.32 94.18 o -4 10 1 2100.55 2147.44 163.44 o -3 10 1 2656.85 2605.40 150.02 o -2 10 1 102.10 109.89 63.68 o -1 10 1 742.75 790.61 71.62 o 0 10 1 3311.48 3341.20 317.13 o 1 10 1 3020.44 3107.58 218.46 o 2 10 1 91.24 105.82 26.20 o 3 10 1 208.60 204.60 30.83 o 4 10 1 497.96 512.18 62.08 o 5 10 1 2508.08 2645.56 120.94 o 6 10 1 87.90 53.99 64.79 o 7 10 1 355.28 317.94 108.31 o -6 11 1 105.97 114.04 87.88 o -5 11 1 93.18 83.02 67.84 o -4 11 1 367.59 399.45 105.74 o -3 11 1 491.81 490.25 86.77 o -2 11 1 217.02 245.72 70.64 o -1 11 1 16.65 9.83 11.67 o 0 11 1 12.76 27.99 31.10 o 1 11 1 839.42 807.22 50.10 o 2 11 1 1879.80 1783.01 66.19 o 3 11 1 10.42 16.13 32.27 o 4 11 1 271.51 293.95 67.19 o 5 11 1 365.83 324.96 63.58 o 6 11 1 449.98 443.69 99.06 o -5 12 1 8.49 1.62 3.24 o -4 12 1 1.86 19.44 38.01 o -3 12 1 85.06 90.31 74.48 o -2 12 1 445.66 525.57 98.83 o -1 12 1 421.88 387.78 69.45 o 0 12 1 40.72 26.96 33.58 o 1 12 1 657.58 629.04 44.23 o 2 12 1 474.77 423.29 40.31 o 3 12 1 297.24 293.95 36.95 o 4 12 1 22.52 27.99 55.98 o 5 12 1 70.58 49.76 98.13 o -4 13 1 13.61 34.55 67.96 o -3 13 1 6.80 9.83 19.66 o -2 13 1 363.59 376.30 87.42 o -1 13 1 39.62 35.72 57.38 o 0 13 1 3789.43 3606.78 141.21 o 1 13 1 77.20 109.89 53.41 o 2 13 1 119.29 107.85 30.52 o 3 13 1 0.56 4.23 8.06 o 4 13 1 11.00 17.75 34.67 o -2 14 1 605.18 679.14 71.49 o -1 14 1 41.39 48.39 95.41 o 0 14 1 343.17 328.50 56.82 o 1 14 1 1.56 17.75 35.49 o 2 14 1 258.40 261.32 57.01 o 3 14 1 212.38 264.49 124.28 o -2 15 1 916.91 1045.26 95.02 o -1 15 1 719.26 684.26 71.76 o 0 15 1 377.37 395.54 58.45 o 1 15 1 589.16 653.85 80.17 o 2 15 1 232.01 304.12 71.76 o 0 16 1 668.16 747.15 117.83 o 1 16 1 311.82 361.25 115.45 o -8 0 2 190.60 172.35 221.22 o -6 0 2 854.30 910.54 118.25 o -5 0 2 1445.28 1271.75 62.89 o -4 0 2 1011.03 964.53 188.65 o -3 0 2 1446.69 2418.83 1185.32 o -2 0 2 6006.51 5899.71 105.35 o -1 0 2 7154.86 7215.01 582.53 o 1 0 2 6435.25 5720.49 489.06 o 2 0 2 19127.98 23030.39 148.68 o 3 0 2 3305.57 2457.53 97.14 o 4 0 2 11026.57 12583.73 615.45 o 5 0 2 4292.83 5587.89 1567.24 o 6 0 2 44.32 24.00 47.99 o 7 0 2 252.16 70.99 141.98 o 8 0 2 855.63 1299.85 254.32 o -8 1 2 1138.35 1057.97 140.21 o -7 1 2 1105.88 1070.76 166.70 o -6 1 2 13.87 133.65 267.30 o -5 1 2 10.77 131.39 262.78 o -4 1 2 798.55 720.61 73.64 o -3 1 2 4602.55 8882.77 6094.21 o -2 1 2 16721.88 19055.50 757.35 o -1 1 2 1408.51 1497.59 30.33 o 1 1 2 34280.38 31549.62 2749.50 o 2 1 2 12861.06 12649.76 1035.78 o 3 1 2 861.24 1900.72 2110.01 o 4 1 2 2.25 4.23 8.06 o 5 1 2 2686.85 3020.82 269.23 o 6 1 2 1493.23 1292.80 77.50 o 7 1 2 1811.83 1926.44 146.20 o 8 1 2 215.09 290.60 116.91 o -8 2 2 46.34 81.24 160.72 o -7 2 2 326.41 372.50 105.89 o -6 2 2 15.06 40.55 58.65 o -5 2 2 402.19 364.98 22.46 o -4 2 2 86.46 213.09 426.19 o -3 2 2 2.28 193.54 387.08 o -2 2 2 21734.48 25878.84 472.82 o -1 2 2 518.96 521.09 76.04 o 0 2 2 13800.91 15069.56 144.32 o 1 2 2 1393.77 1645.13 47.68 o 2 2 2 2848.86 2935.27 276.01 o 3 2 2 1129.17 1437.54 326.88 o 4 2 2 610.78 557.48 41.64 o 5 2 2 124.66 1096.56 837.02 o 6 2 2 9.64 443.69 887.37 o 7 2 2 16.66 0.96 1.92 o -8 3 2 275.09 261.32 129.87 o -7 3 2 156.33 571.45 440.30 o -6 3 2 199.13 752.51 1499.65 o -5 3 2 29.54 456.15 912.31 o -4 3 2 142.41 97.91 25.21 o -3 3 2 2101.76 2516.16 953.39 o -2 3 2 457.85 403.37 35.42 o -1 3 2 21402.28 16346.30 200.41 o 0 3 2 0.01 18.58 37.16 o 1 3 2 64.62 70.99 18.16 o 2 3 2 2828.80 3284.81 235.83 o 3 3 2 1635.78 3085.78 2819.11 o 4 3 2 143.02 182.79 23.84 o 5 3 2 669.52 699.72 98.48 o 6 3 2 58.54 52.56 39.78 o 7 3 2 158.59 177.53 83.54 o -8 4 2 3.24 30.10 60.20 o -7 4 2 42.66 167.24 331.95 o -6 4 2 222.02 207.41 50.79 o -5 4 2 2223.62 2914.08 666.38 o -4 4 2 457.15 447.82 24.88 o -3 4 2 1044.58 970.63 85.46 o -2 4 2 256.22 261.32 41.18 o -1 4 2 395.19 403.37 47.22 o 0 4 2 3023.44 2892.96 126.47 o 1 4 2 1001.06 892.89 76.12 o 2 4 2 2121.49 2399.60 191.97 o 3 4 2 974.46 1064.36 115.07 o 4 4 2 829.53 3524.88 2501.15 o 5 4 2 809.30 1328.26 514.17 o 6 4 2 0.08 77.75 88.11 o 7 4 2 213.18 152.38 60.47 o -7 5 2 214.57 248.80 52.54 o -6 5 2 529.27 443.69 90.80 o -5 5 2 15.11 44.38 78.32 o -4 5 2 1092.53 1077.18 64.31 o -3 5 2 4072.03 4451.36 483.70 o -2 5 2 14.49 10.45 20.27 o -1 5 2 271.03 213.09 40.04 o 0 5 2 18.22 126.94 97.14 o 1 5 2 3290.43 3107.58 98.31 o 2 5 2 1785.15 1717.43 267.97 o 3 5 2 18.44 11.10 21.54 o 4 5 2 75.16 99.86 35.25 o 5 5 2 306.08 280.67 45.96 o 6 5 2 233.76 258.16 59.82 o 7 5 2 132.22 111.96 68.42 o -7 6 2 645.17 619.25 68.26 o -6 6 2 1124.00 1149.08 79.71 o -5 6 2 1642.99 1528.07 91.91 o -4 6 2 1113.35 922.41 101.17 o -3 6 2 864.59 887.05 75.87 o -2 6 2 7.57 51.15 100.90 o -1 6 2 8964.97 10321.81 199.07 o 0 6 2 7946.58 7843.96 520.62 o 1 6 2 496.13 395.54 27.28 o 2 6 2 55.11 79.48 15.72 o 3 6 2 878.47 824.01 33.75 o 4 6 2 5589.58 5500.35 130.79 o 5 6 2 433.74 407.32 55.36 o 6 6 2 187.14 140.53 62.72 o 7 6 2 243.33 233.59 107.81 o -7 7 2 558.67 653.85 85.18 o -6 7 2 139.30 147.58 88.07 o -5 7 2 6.52 3.84 7.68 o -4 7 2 18.30 31.19 62.37 o -3 7 2 2614.68 2595.41 129.77 o -2 7 2 1309.00 1096.56 103.82 o -1 7 2 21.84 552.87 755.59 o 0 7 2 60.25 55.44 30.64 o 1 7 2 985.16 747.15 42.85 o 2 7 2 6471.27 7000.26 852.49 o 3 7 2 485.53 435.47 32.71 o 4 7 2 26.88 31.19 62.37 o 5 7 2 320.97 267.69 54.50 o 6 7 2 956.64 940.34 72.10 o 7 7 2 10.55 49.76 99.52 o -7 8 2 79.19 55.44 105.04 o -6 8 2 812.13 768.73 86.92 o -5 8 2 2318.06 2211.47 156.65 o -4 8 2 316.98 317.94 34.94 o -3 8 2 153.35 92.18 63.96 o -2 8 2 138.19 164.72 67.90 o -1 8 2 839.22 846.66 74.12 o 0 8 2 3412.72 3595.02 140.98 o 1 8 2 3277.10 3595.02 552.18 o 2 8 2 45.49 67.73 22.58 o 3 8 2 1689.21 1551.14 69.45 o 4 8 2 340.19 138.22 165.86 o 5 8 2 100.53 116.14 44.34 o 6 8 2 52.74 41.81 50.68 o 7 8 2 2.41 19.44 38.01 o -6 9 2 40.49 40.55 79.86 o -5 9 2 500.60 473.05 89.50 o -4 9 2 363.03 387.78 73.31 o -3 9 2 1070.24 1013.83 124.78 o -2 9 2 272.70 239.61 30.33 o -1 9 2 206.63 188.13 37.63 o 0 9 2 35.06 33.41 35.11 o 1 9 2 27.75 44.38 37.86 o 2 9 2 445.77 439.57 32.86 o 3 9 2 323.14 300.71 30.58 o 4 9 2 179.23 185.45 45.36 o 5 9 2 9.87 11.76 23.52 o 6 9 2 5.15 9.83 19.66 o -7 10 2 2.44 10.45 20.91 o -6 10 2 2.16 18.58 37.16 o -5 10 2 210.03 188.13 86.00 o -4 10 2 262.32 236.59 75.35 o -3 10 2 441.58 399.45 86.16 o -2 10 2 22.11 14.60 29.20 o -1 10 2 170.41 154.81 36.57 o 0 10 2 1856.63 2013.40 334.10 o 1 10 2 137.66 147.58 26.18 o 2 10 2 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