# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_lf14 _shelx_title ' 97183 in P2(1)/c' _shelx_refln_list_code 4 _shelx_F_calc_maximum 340.57 _exptl_crystal_F_000 696.00 _reflns_d_resolution_high 0.8405 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 5.6134 _cell_length_b 9.9847 _cell_length_c 21.5896 _cell_angle_alpha 90.000 _cell_angle_beta 93.639 _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 1 0 0 229.78 347.60 32.99 o 2 0 0 36055.27 35535.20 1491.73 o 3 0 0 4949.55 5094.97 245.09 o 4 0 0 251.08 260.40 48.31 o 5 0 0 6516.66 7164.07 351.13 o 1 1 0 99.02 108.40 12.96 o 2 1 0 12108.04 12513.56 318.14 o 3 1 0 1733.17 1935.95 80.12 o 4 1 0 7645.08 8370.65 275.72 o 5 1 0 1.64 8.25 44.78 o 6 1 0 1407.77 1534.15 90.73 o 0 2 0 12804.08 10134.57 1892.35 o 1 2 0 4334.55 4611.87 98.98 o 2 2 0 5565.54 5833.77 156.71 o 3 2 0 936.57 939.11 73.05 o 4 2 0 8.12 15.32 40.06 o 5 2 0 318.66 295.75 42.42 o 6 2 0 46.79 -16.50 49.49 o 1 3 0 2447.60 2575.77 74.23 o 2 3 0 1191.95 1270.21 41.24 o 3 3 0 3398.04 3670.41 109.58 o 4 3 0 126.03 114.30 34.17 o 5 3 0 14.02 31.81 30.64 o 6 3 0 43.50 23.57 36.53 o 0 4 0 20707.62 20198.44 524.34 o 1 4 0 9.64 11.78 10.60 o 2 4 0 11269.93 11263.38 230.95 o 3 4 0 2312.62 2456.76 81.30 o 4 4 0 588.76 630.39 42.42 o 5 4 0 1977.32 2070.27 96.62 o 6 4 0 227.49 232.13 47.13 o 1 5 0 1675.82 1950.09 58.92 o 2 5 0 4723.74 4924.12 110.76 o 3 5 0 976.31 922.61 36.53 o 4 5 0 3585.90 3650.38 102.51 o 5 5 0 0.29 -1.18 49.49 o 6 5 0 688.19 717.59 56.56 o 0 6 0 18194.28 18565.31 486.64 o 1 6 0 1675.73 1639.02 71.88 o 2 6 0 13117.79 11989.21 247.44 o 3 6 0 2006.90 1973.65 57.74 o 4 6 0 495.28 503.13 51.85 o 5 6 0 1857.13 1864.07 102.51 o 1 7 0 3.28 31.81 27.10 o 2 7 0 102.29 101.33 40.06 o 3 7 0 1036.77 1029.83 49.49 o 4 7 0 1183.56 1198.33 101.33 o 5 7 0 913.57 981.52 64.81 o 0 8 0 0.25 -9.43 35.35 o 1 8 0 3103.91 3272.14 152.00 o 2 8 0 13.01 5.89 24.74 o 3 8 0 33.83 24.74 43.60 o 4 8 0 532.32 481.93 110.76 o 1 9 0 604.75 575.01 43.60 o 2 9 0 265.21 288.68 38.88 o 3 9 0 1197.85 1175.94 74.23 o 4 9 0 131.32 214.45 56.56 o 0 10 0 3751.99 4265.45 182.64 o 1 10 0 72.11 93.09 37.71 o 2 10 0 1199.30 1173.59 70.70 o 3 10 0 436.73 407.69 63.63 o 1 11 0 140.74 159.06 55.21 o 2 11 0 70.05 44.78 48.31 o -6 1 1 1090.54 1175.94 78.95 o -5 1 1 58.99 41.24 30.64 o -4 1 1 2935.56 3068.30 120.19 o -3 1 1 19.85 16.50 22.39 o -2 1 1 8190.03 8216.29 213.27 o -1 1 1 3717.88 3730.50 78.95 o 0 1 1 910.08 825.99 29.46 o 1 1 1 1212.02 1240.75 41.24 o 2 1 1 641.24 618.61 36.53 o 3 1 1 2374.86 2687.70 144.93 o 4 1 1 838.96 879.01 102.51 o 5 1 1 141.22 196.78 41.24 o 6 1 1 20.94 53.02 56.56 o -6 2 1 1423.31 1478.77 88.37 o -5 2 1 1231.32 1379.79 111.94 o -4 2 1 40.21 22.39 25.92 o -3 2 1 78.45 65.98 21.21 o -2 2 1 5133.67 5251.69 142.57 o -1 2 1 1312.07 1384.50 38.88 o 0 2 1 11783.24 10352.55 697.55 o 1 2 1 1027.96 1146.49 34.17 o 2 2 1 16946.39 17378.76 435.97 o 3 2 1 8230.42 9021.07 287.51 o 5 2 1 7067.45 7627.14 305.18 o 6 2 1 10.33 27.10 54.20 o -6 3 1 1734.58 1993.69 106.05 o -5 3 1 11.97 -1.18 30.64 o -4 3 1 17887.63 18396.81 567.94 o -3 3 1 93.51 80.12 20.03 o -2 3 1 20407.93 19862.62 440.68 o -1 3 1 1964.08 1939.48 53.02 o 0 3 1 1531.91 1443.42 102.51 o 1 3 1 14407.61 14367.02 287.51 o 2 3 1 722.34 762.36 28.28 o 3 3 1 4948.59 5038.41 142.57 o 4 3 1 495.85 557.34 63.63 o 5 3 1 102.71 103.69 37.71 o 6 3 1 71.38 42.42 38.88 o -6 4 1 171.03 174.39 44.78 o -5 4 1 15.72 56.56 48.31 o -4 4 1 24.61 35.35 23.57 o -3 4 1 10.50 23.57 17.67 o -2 4 1 1648.96 1664.94 55.38 o -1 4 1 1846.49 2109.16 53.02 o 0 4 1 6983.19 6402.89 280.44 o 1 4 1 3549.89 3725.79 84.84 o 2 4 1 4957.63 5204.56 114.30 o 3 4 1 3023.18 3246.22 88.37 o 4 4 1 3512.09 3829.48 143.75 o 5 4 1 3288.88 3592.64 143.75 o 6 4 1 474.30 503.13 57.74 o -6 5 1 153.19 140.22 43.60 o -5 5 1 373.82 349.96 64.81 o -4 5 1 141.60 155.54 25.92 o -3 5 1 4156.88 3899.00 101.33 o -2 5 1 93.51 83.66 15.32 o -1 5 1 8393.86 8665.23 167.32 o 0 5 1 568.03 606.83 29.46 o 1 5 1 926.47 927.32 31.81 o 2 5 1 1354.62 1303.20 41.24 o 3 5 1 1.05 20.03 16.50 o 4 5 1 1605.30 1597.78 58.92 o 5 5 1 45.18 22.39 28.28 o 6 5 1 105.06 109.58 48.31 o -5 6 1 1189.99 1175.94 67.16 o -4 6 1 161.99 175.57 35.35 o -3 6 1 6.74 -2.36 16.50 o -2 6 1 1833.95 1805.16 51.85 o -1 6 1 3456.13 3480.70 76.59 o 0 6 1 5505.26 5649.95 114.30 o 1 6 1 1655.14 1683.79 57.74 o 2 6 1 178.79 159.07 22.39 o 3 6 1 489.83 420.65 32.99 o 4 6 1 79.37 60.09 28.28 o 5 6 1 256.81 229.77 47.13 o -5 7 1 27.41 71.88 35.35 o -4 7 1 5256.00 4873.45 154.36 o -3 7 1 1497.41 1536.50 94.26 o -2 7 1 2943.75 2892.73 93.09 o -1 7 1 0.53 27.10 22.39 o 0 7 1 462.89 488.99 41.24 o 1 7 1 1627.10 1688.51 98.98 o 2 7 1 801.49 821.28 42.42 o 3 7 1 578.61 572.65 40.06 o 4 7 1 179.45 202.67 37.71 o 5 7 1 217.90 258.05 49.49 o -4 8 1 1.64 41.24 56.56 o -3 8 1 210.73 183.81 40.06 o -2 8 1 778.67 767.07 47.13 o -1 8 1 119.65 130.79 29.46 o 0 8 1 2620.79 2968.14 146.11 o 1 8 1 200.22 242.73 31.81 o 2 8 1 3937.33 3719.90 131.97 o 3 8 1 961.06 853.09 58.92 o 4 8 1 828.79 835.42 90.73 o -4 9 1 1249.68 1281.99 93.09 o -3 9 1 1045.53 1151.20 83.66 o -2 9 1 2213.61 2272.94 83.66 o -1 9 1 2245.28 2427.30 84.84 o 0 9 1 1563.35 1839.33 90.73 o 1 9 1 1638.32 1694.40 69.52 o 2 9 1 822.56 808.31 51.85 o 3 9 1 462.47 447.75 67.16 o 4 9 1 2.50 14.14 64.81 o -3 10 1 7.05 16.50 43.60 o -2 10 1 67.99 74.23 41.24 o -1 10 1 1304.57 1318.52 73.05 o 0 10 1 8.67 30.64 54.20 o 1 10 1 1171.48 1094.64 68.34 o 2 10 1 1346.42 1312.63 77.77 o 3 10 1 1003.35 923.79 115.47 o -2 11 1 0.07 2.36 71.88 o -1 11 1 1047.29 1019.23 88.37 o 0 11 1 448.47 355.85 101.33 o 1 11 1 149.01 90.73 55.38 o 2 11 1 1179.27 1106.42 93.09 o -6 0 2 5259.66 5552.15 295.75 o -5 0 2 895.05 1006.27 94.26 o -4 0 2 6683.01 6956.69 329.92 o -3 0 2 5727.47 5785.46 273.37 o -2 0 2 1907.60 2170.43 115.47 o -1 0 2 1193.55 1254.89 50.67 o 0 0 2 137.97 113.12 12.96 o 1 0 2 12231.57 12177.74 520.81 o 2 0 2 829.68 880.19 62.45 o 3 0 2 976.40 1197.15 83.66 o 5 0 2 5569.06 6338.08 318.14 o 6 0 2 139.89 239.20 71.88 o -6 1 2 54.80 30.64 36.53 o -4 1 2 4972.48 4979.50 175.57 o -3 1 2 20.36 27.10 20.03 o -2 1 2 13125.09 12876.47 406.51 o -1 1 2 98.22 109.58 10.60 o 0 1 2 5105.88 4080.46 192.06 o 1 1 2 26187.10 26677.91 791.82 o 2 1 2 252.18 289.86 25.92 o 3 1 2 14338.54 15778.63 485.46 o 4 1 2 132.89 164.96 34.17 o 5 1 2 2440.86 2594.62 115.47 o 6 1 2 647.62 638.64 89.55 o -6 2 2 953.54 975.63 70.70 o -5 2 2 1892.04 2133.90 100.16 o -4 2 2 134.24 95.44 31.81 o -3 2 2 479.01 471.32 38.88 o -2 2 2 343.44 373.52 24.74 o -1 2 2 1228.19 1300.84 37.71 o 0 2 2 2310.86 1984.26 150.82 o 1 2 2 1157.21 1228.97 32.99 o 2 2 2 116.07 120.19 17.67 o 3 2 2 72.01 80.12 24.74 o 4 2 2 463.63 580.90 48.31 o 5 2 2 522.03 512.56 51.85 o 6 2 2 49.58 34.17 38.88 o -6 3 2 76.59 141.40 41.24 o -5 3 2 1115.20 1185.37 73.05 o -4 3 2 978.38 1016.87 50.67 o -3 3 2 1371.02 1294.95 51.85 o -2 3 2 16.67 16.50 12.96 o -1 3 2 747.83 734.08 22.39 o 0 3 2 15.39 23.57 14.14 o 1 3 2 1666.31 1713.25 43.60 o 2 3 2 1084.23 1142.95 35.35 o 3 3 2 185.36 187.35 29.46 o 4 3 2 994.37 1020.41 83.66 o 5 3 2 481.18 488.99 50.67 o 6 3 2 26.83 44.78 37.71 o -6 4 2 1234.01 1294.95 82.48 o -4 4 2 598.71 624.50 67.16 o -3 4 2 1289.74 1251.36 45.95 o -2 4 2 576.10 589.15 24.74 o -1 4 2 11001.57 10598.82 200.31 o 0 4 2 2947.47 2884.48 89.55 o 1 4 2 2932.65 2867.98 68.34 o 2 4 2 457.82 445.40 23.57 o 3 4 2 281.92 274.54 24.74 o 4 4 2 1676.33 1750.96 83.66 o 5 4 2 1000.05 1086.39 70.70 o 6 4 2 599.23 714.05 65.98 o -6 5 2 341.11 272.19 47.13 o -5 5 2 18.23 31.81 29.46 o -4 5 2 1669.59 1736.82 62.45 o -3 5 2 149.34 148.47 20.03 o -2 5 2 7580.69 7336.10 156.71 o -1 5 2 3617.77 3926.10 82.48 o 0 5 2 3492.63 3326.34 101.33 o 1 5 2 10286.46 9322.72 194.42 o 2 5 2 783.45 823.63 31.81 o 3 5 2 19580.85 19159.17 387.66 o 4 5 2 248.18 268.65 34.17 o 5 5 2 2777.96 2877.41 104.87 o -5 6 2 927.58 969.74 62.45 o -4 6 2 1420.58 1512.94 64.81 o -3 6 2 2300.35 2271.76 69.52 o -2 6 2 1058.29 1175.94 41.24 o -1 6 2 2531.43 2498.00 77.77 o 0 6 2 1552.60 1518.83 51.85 o 1 6 2 1602.89 1497.62 63.63 o 2 6 2 10.33 11.78 18.85 o 3 6 2 102.68 94.26 24.74 o 4 6 2 60.15 95.44 31.81 o 5 6 2 1176.76 1109.96 80.12 o -5 7 2 152.81 176.75 41.24 o -4 7 2 595.66 633.93 49.49 o -3 7 2 1394.35 1445.78 83.66 o -2 7 2 1080.97 1059.29 71.88 o -1 7 2 3332.23 3454.78 102.51 o 0 7 2 5980.92 6943.73 214.45 o 1 7 2 2376.82 2390.77 77.77 o 2 7 2 4301.20 4066.32 114.30 o 3 7 2 606.58 580.90 43.60 o 4 7 2 1098.19 1068.72 61.27 o 5 7 2 630.08 628.03 64.81 o -4 8 2 333.24 351.13 57.74 o -3 8 2 404.13 424.19 48.31 o -2 8 2 392.03 500.78 47.13 o -1 8 2 358.24 351.13 35.35 o 0 8 2 2772.24 2941.04 104.87 o 1 8 2 1646.02 1747.42 104.87 o 2 8 2 183.11 123.72 36.53 o 3 8 2 5.21 3.53 35.35 o 4 8 2 1264.09 1358.58 101.33 o -4 9 2 623.95 709.34 76.59 o -3 9 2 973.14 1088.75 82.48 o -2 9 2 488.29 532.59 50.67 o -1 9 2 305.73 311.07 42.42 o 0 9 2 305.97 275.72 38.88 o 1 9 2 573.48 605.65 43.60 o 2 9 2 1294.02 1266.67 70.70 o 3 9 2 1597.06 1329.12 169.68 o 4 9 2 425.01 466.61 90.73 o -3 10 2 852.01 833.06 82.48 o -2 10 2 87.60 80.12 38.88 o -1 10 2 718.20 834.24 157.89 o 0 10 2 70.27 84.84 37.71 o 1 10 2 242.41 256.87 45.95 o 2 10 2 90.66 143.75 43.60 o -2 11 2 1099.70 1089.93 89.55 o -1 11 2 558.22 557.34 62.45 o 0 11 2 464.91 450.11 51.85 o 1 11 2 1949.93 1901.78 115.47 o 2 11 2 207.62 190.88 58.92 o -6 1 3 23.49 10.60 34.17 o -5 1 3 726.01 849.55 89.55 o -4 1 3 1187.08 1244.29 94.26 o -3 1 3 2717.59 2844.42 123.72 o -2 1 3 1796.31 1866.43 51.85 o -1 1 3 876.58 961.49 30.64 o 0 1 3 1172.19 979.17 40.06 o 1 1 3 10971.15 10808.55 273.37 o 2 1 3 6799.07 7478.68 236.84 o 3 1 3 9301.52 10197.02 322.85 o 4 1 3 86.49 114.30 34.17 o 6 1 3 77.43 96.62 43.60 o -6 2 3 3390.82 3642.13 167.32 o -5 2 3 613.25 580.90 71.88 o -4 2 3 5592.37 5560.40 156.71 o -3 2 3 13766.91 14040.63 359.38 o -2 2 3 970.03 1099.35 42.42 o -1 2 3 115990.45 115995.48 2503.89 o 0 2 3 2649.88 2541.60 127.26 o 1 2 3 31020.47 30639.36 599.76 o 2 2 3 1835.60 1927.70 104.87 o 3 2 3 1091.42 1167.70 58.92 o 4 2 3 5082.07 5735.97 281.61 o 5 2 3 291.85 328.75 47.13 o 6 2 3 1153.19 1385.68 139.04 o -6 3 3 81.63 50.67 38.88 o -5 3 3 1547.17 1651.98 84.84 o -4 3 3 1594.35 1569.50 75.41 o -3 3 3 4615.06 4535.28 130.79 o -2 3 3 4638.78 4880.52 119.01 o -1 3 3 2342.54 2525.10 67.16 o 0 3 3 1870.96 1832.26 273.37 o 1 3 3 13458.03 12999.02 294.58 o 2 3 3 73.75 83.66 15.32 o 3 3 3 16257.69 16774.29 545.55 o 4 3 3 103.06 143.75 34.17 o 5 3 3 4020.92 4564.74 241.55 o 6 3 3 948.64 1106.42 78.95 o -6 4 3 1132.17 1078.15 75.41 o -5 4 3 266.10 240.37 41.24 o -4 4 3 3102.16 3237.97 104.87 o -3 4 3 12311.74 11436.59 262.76 o -2 4 3 2868.22 2852.67 68.34 o -1 4 3 12852.80 13069.71 245.09 o 0 4 3 2000.96 1990.15 140.22 o 1 4 3 9827.14 9713.91 201.49 o 2 4 3 803.02 833.06 30.64 o 3 4 3 638.38 664.56 37.71 o 4 4 3 1204.70 1338.55 60.09 o 5 4 3 56.15 61.27 36.53 o 6 4 3 201.45 262.76 49.49 o -6 5 3 111.79 100.16 45.95 o -5 5 3 242.20 240.37 38.88 o -4 5 3 460.20 476.03 32.99 o -3 5 3 261.15 274.54 24.74 o -2 5 3 87.89 87.19 15.32 o -1 5 3 264.12 274.54 17.67 o 0 5 3 262.59 307.54 41.24 o 1 5 3 107.15 124.90 14.14 o 2 5 3 4946.24 5139.75 115.47 o 3 5 3 356.89 339.35 25.92 o 4 5 3 601.02 644.53 43.60 o 5 5 3 352.55 357.03 47.13 o -5 6 3 86.34 58.92 28.28 o -4 6 3 172.95 186.17 27.10 o -3 6 3 1045.10 989.77 37.71 o -2 6 3 996.96 924.97 34.17 o -1 6 3 2209.15 2203.42 54.20 o 0 6 3 1443.94 1524.72 122.54 o 1 6 3 2978.10 3082.44 170.85 o 2 6 3 306.64 345.24 29.46 o 3 6 3 0.68 23.57 22.39 o 4 6 3 951.22 876.66 86.02 o 5 6 3 564.71 566.76 62.45 o -5 7 3 685.75 710.52 55.38 o -4 7 3 756.64 780.04 58.92 o -3 7 3 793.19 834.24 83.66 o -2 7 3 1315.46 1310.27 56.56 o -1 7 3 99.61 103.69 24.74 o 0 7 3 829.18 928.50 37.71 o 1 7 3 2488.80 2394.31 77.77 o 2 7 3 1299.64 1309.09 54.20 o 3 7 3 2208.37 2131.55 75.41 o 4 7 3 141.13 116.65 35.35 o 5 7 3 495.37 467.79 60.09 o -4 8 3 1108.37 1147.67 86.02 o -3 8 3 4329.77 4324.36 182.64 o -2 8 3 132.77 122.54 34.17 o -1 8 3 9005.24 9534.81 241.55 o 0 8 3 175.09 186.17 29.46 o 1 8 3 4918.61 4712.03 154.36 o 2 8 3 970.18 945.00 83.66 o 3 8 3 261.80 243.91 42.42 o 4 8 3 1471.44 1432.81 108.40 o -4 9 3 232.10 285.15 65.98 o -3 9 3 5.49 48.31 47.13 o -2 9 3 25.89 18.85 30.64 o -1 9 3 273.17 221.52 45.95 o 0 9 3 485.58 470.14 49.49 o 1 9 3 747.79 681.06 55.38 o 2 9 3 202.69 162.61 49.49 o 3 9 3 1833.46 1864.07 94.26 o 4 9 3 682.38 754.11 110.76 o -3 10 3 821.37 867.23 80.12 o -2 10 3 2231.97 2390.77 147.29 o -1 10 3 287.17 340.53 49.49 o 0 10 3 1630.63 1785.13 119.01 o 1 10 3 35.60 40.06 49.49 o 2 10 3 1203.13 1302.02 78.95 o 3 10 3 444.49 234.48 108.40 o -2 11 3 305.29 390.02 69.52 o -1 11 3 133.70 142.57 44.78 o 0 11 3 681.91 730.55 63.63 o 1 11 3 89.65 93.09 42.42 o 2 11 3 2001.46 1972.48 101.33 o -6 0 4 1369.89 1544.75 126.08 o -5 0 4 702.80 703.45 78.95 o -4 0 4 101.50 91.91 44.78 o -3 0 4 4683.16 4835.75 233.30 o -2 0 4 22.71 50.67 14.14 o -1 0 4 43885.99 40314.39 1025.12 o 0 0 4 86.27 88.37 20.03 o 1 0 4 59095.09 57092.21 2378.99 o 2 0 4 15309.49 15574.78 670.45 o 3 0 4 2397.74 2514.49 140.22 o 4 0 4 11217.95 11056.00 501.96 o 5 0 4 2.42 1.18 47.13 o 6 0 4 6779.01 7565.87 381.77 o -6 1 4 15.66 64.81 40.06 o -5 1 4 7106.56 7171.14 246.26 o -4 1 4 2.69 4.71 24.74 o -3 1 4 11416.27 11047.75 287.51 o -2 1 4 1723.51 1805.16 51.85 o -1 1 4 205.71 215.63 15.32 o 0 1 4 1826.96 1647.26 44.78 o 1 1 4 2187.96 2197.53 70.70 o 2 1 4 2381.92 2329.50 87.19 o 3 1 4 4276.91 4441.02 154.36 o 4 1 4 459.76 552.62 48.31 o 5 1 4 852.49 907.29 64.81 o 6 1 4 754.73 965.03 74.23 o -6 2 4 30.72 14.14 36.53 o -5 2 4 0.20 14.14 40.06 o -4 2 4 113.28 157.89 27.10 o -3 2 4 680.90 708.16 44.78 o -2 2 4 2898.41 3359.34 86.02 o -1 2 4 29949.07 29899.39 804.78 o 0 2 4 4072.07 3739.93 113.12 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