# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_shelxl _shelx_title ' 2008lsh039 in P2(1)2(1)2(1)' _shelx_refln_list_code 4 _shelx_F_calc_maximum 219.91 _exptl_crystal_F_000 496.00 _reflns_d_resolution_high 0.7698 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, -y, z+1/2' '-x, y+1/2, -z+1/2' 'x+1/2, -y+1/2, -z' _cell_length_a 4.9076 _cell_length_b 9.7504 _cell_length_c 18.6116 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _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 4 0 0 380.28 446.99 49.53 o 6 0 0 175.01 178.43 40.94 o 1 1 0 17195.05 17216.40 919.63 o 3 1 0 2590.07 2609.39 168.64 o 4 1 0 1637.34 1822.51 139.70 o 5 1 0 6.72 46.92 18.18 o 6 1 0 234.00 353.10 51.29 o 0 2 0 66.62 56.16 6.03 o 1 2 0 5241.18 5013.08 200.54 o 2 2 0 64.32 68.25 17.08 o 3 2 0 3970.19 3960.30 275.79 o 4 2 0 65.09 58.52 13.09 o 5 2 0 2722.22 3254.55 226.91 o 6 2 0 12.66 66.71 24.26 o 1 3 0 4071.32 3999.38 144.38 o 2 3 0 4565.81 4401.82 190.13 o 3 3 0 223.17 182.04 16.83 o 4 3 0 2628.85 2772.16 198.30 o 5 3 0 32.10 28.78 16.23 o 6 3 0 286.04 364.09 30.21 o 0 4 0 13946.57 13747.02 525.66 o 1 4 0 34.58 67.49 7.18 o 2 4 0 4080.94 3915.94 197.10 o 3 4 0 682.71 642.57 79.82 o 4 4 0 158.61 149.65 16.52 o 5 4 0 216.13 240.52 29.89 o 6 4 0 43.15 78.11 18.03 o 1 5 0 12504.42 13968.14 551.09 o 2 5 0 263.71 233.19 22.96 o 3 5 0 996.31 1052.43 44.58 o 4 5 0 6.95 -2.13 9.42 o 5 5 0 44.87 41.50 12.71 o 0 6 0 4480.65 4918.46 209.61 o 1 6 0 365.22 339.06 19.93 o 2 6 0 3403.83 3679.55 196.85 o 3 6 0 1251.04 1191.51 53.05 o 1 7 0 277.01 209.53 11.23 o 2 7 0 1897.16 2025.44 99.43 o 3 7 0 167.69 106.75 21.50 o 4 7 0 1141.20 1221.13 65.13 o 5 7 0 86.58 79.25 15.40 o 0 8 0 1040.11 768.19 95.85 o 1 8 0 14.66 37.75 8.64 o 2 8 0 88.74 88.61 9.79 o 3 8 0 1299.84 1439.01 72.84 o 1 9 0 2164.04 2012.00 192.50 o 2 9 0 299.98 283.44 24.70 o 3 9 0 623.16 581.62 59.18 o 4 9 0 108.55 86.40 15.26 o 1 10 0 111.86 127.65 26.17 o 2 10 0 1537.39 1678.29 171.90 o 3 11 0 147.64 80.12 31.70 o 1 0 1 19.95 -3.69 4.45 o 2 0 1 7666.99 6758.22 430.11 o 3 0 1 836.56 848.71 54.91 o 4 0 1 4324.34 4543.42 343.66 o 5 0 1 15.21 -6.89 10.96 o 6 0 1 411.16 628.47 72.54 o -6 1 1 71.92 164.37 30.89 o -5 1 1 727.30 718.36 64.47 o -4 1 1 92.05 131.50 13.27 o -2 1 1 3438.77 2064.54 153.67 o -1 1 1 3777.49 3822.53 188.63 o 1 1 1 3715.43 3648.36 184.59 o 3 1 1 4675.81 4718.29 421.67 o 4 1 1 77.36 110.52 27.48 o 5 1 1 674.18 643.72 45.86 o 6 1 1 70.64 187.07 37.78 o -6 2 1 26.05 22.71 18.84 o -4 2 1 223.34 206.73 14.89 o -3 2 1 2808.98 2828.16 232.84 o -2 2 1 1133.17 1193.02 93.29 o -1 2 1 24744.56 24928.25 1680.17 o 0 2 1 27.51 12.07 4.41 o 1 2 1 24554.20 25871.41 858.04 o 2 2 1 1146.80 1076.84 53.85 o 3 2 1 2964.98 3033.62 194.41 o 4 2 1 236.31 232.01 19.70 o 6 2 1 24.79 11.98 13.91 o -6 3 1 72.41 99.26 25.82 o -5 3 1 192.68 160.47 21.10 o -4 3 1 446.59 430.39 30.44 o -3 3 1 1239.33 1247.46 78.70 o -2 3 1 9428.38 9862.11 523.14 o -1 3 1 804.76 844.91 33.16 o 0 3 1 19757.54 20679.78 662.11 o 1 3 1 782.95 785.50 30.51 o 2 3 1 9701.72 10284.42 452.87 o 3 3 1 1217.24 1193.71 83.39 o 4 3 1 465.04 403.13 42.15 o 5 3 1 161.75 149.90 22.61 o 6 3 1 66.30 151.31 27.58 o -6 4 1 204.28 255.49 42.50 o -5 4 1 62.10 56.50 14.34 o -4 4 1 2244.59 2343.75 113.42 o -3 4 1 1149.56 1207.37 75.50 o -2 4 1 4532.24 4577.18 208.28 o -1 4 1 4712.40 4861.67 143.37 o 0 4 1 254.03 288.96 10.73 o 1 4 1 4421.12 4705.68 198.40 o 2 4 1 4348.79 4558.24 204.49 o 3 4 1 1143.29 1162.67 68.28 o 4 4 1 2250.63 2229.25 99.95 o 5 4 1 74.03 65.10 16.93 o 6 4 1 212.82 250.30 30.84 o -5 5 1 761.74 860.47 97.25 o -4 5 1 513.34 484.49 31.46 o -3 5 1 3515.18 3656.51 235.53 o -2 5 1 293.61 280.54 17.41 o -1 5 1 2655.32 2837.66 92.84 o 0 5 1 235.35 245.11 11.64 o 1 5 1 2519.66 2805.60 115.63 o 2 5 1 293.77 289.54 19.17 o 3 5 1 3560.24 3489.75 239.61 o 4 5 1 517.94 499.65 35.90 o 5 5 1 795.32 763.92 67.41 o -5 6 1 10.14 43.05 14.02 o -4 6 1 673.18 735.73 54.69 o -3 6 1 511.46 507.44 32.61 o -2 6 1 1354.59 1214.04 55.22 o -1 6 1 4325.49 4582.74 158.98 o 0 6 1 1261.35 1370.47 47.10 o 1 6 1 4483.28 4687.81 212.90 o 2 6 1 1412.47 1442.79 84.24 o 3 6 1 486.30 478.85 40.06 o 4 6 1 657.10 697.86 62.59 o 5 6 1 7.87 45.96 22.61 o -5 7 1 25.63 11.70 23.71 o -4 7 1 255.30 250.29 17.54 o -3 7 1 160.10 169.66 13.94 o -2 7 1 3293.87 3608.58 149.62 o -1 7 1 1212.41 1148.31 55.93 o 0 7 1 7679.97 8315.00 311.01 o 1 7 1 1180.37 1061.23 48.55 o 2 7 1 3233.42 3555.95 156.07 o 3 7 1 156.70 163.97 19.44 o 4 7 1 255.11 263.83 32.40 o 5 7 1 21.09 -11.35 19.84 o -4 8 1 327.60 380.48 38.88 o -3 8 1 610.65 445.33 51.89 o -2 8 1 326.33 340.99 40.99 o -1 8 1 3254.86 3783.32 274.67 o 0 8 1 14.30 15.94 5.36 o 1 8 1 3426.14 3439.25 231.72 o 2 8 1 356.37 319.18 22.66 o 3 8 1 573.40 508.45 33.26 o -4 9 1 96.40 77.95 21.85 o -3 9 1 1025.29 1087.40 98.43 o -2 9 1 370.99 399.13 28.92 o -1 9 1 564.65 630.19 58.77 o 1 9 1 613.14 595.03 46.30 o 2 9 1 368.51 322.91 22.48 o 4 9 1 97.15 106.20 20.80 o -3 10 1 63.47 81.53 21.15 o -2 10 1 492.34 452.89 34.46 o -1 10 1 117.24 134.53 21.95 o 0 10 1 80.30 17.03 20.70 o 1 10 1 125.62 151.81 19.84 o 2 11 1 231.33 148.09 31.20 o -2 12 1 28.04 30.89 18.29 o 2 12 1 25.07 -10.35 16.13 o 1 0 2 5155.44 4518.77 274.64 o 2 0 2 16498.90 14736.00 1279.35 o 3 0 2 1524.05 1576.36 104.29 o 5 0 2 23.41 32.32 10.11 o 6 0 2 0.48 -13.61 15.70 o -6 1 2 90.60 161.60 28.99 o -5 1 2 52.27 28.24 12.26 o -4 1 2 912.79 1034.67 64.67 o -3 1 2 1070.78 1033.48 73.69 o -2 1 2 4096.69 3827.93 199.89 o -1 1 2 16849.41 16057.05 745.08 o 0 1 2 7417.52 8404.15 350.78 o 1 1 2 17655.54 16416.29 830.53 o 2 1 2 4109.88 3603.28 260.87 o 3 1 2 1086.97 1044.03 75.05 o 4 1 2 973.23 1036.74 83.24 o 5 1 2 58.82 35.92 20.75 o 6 1 2 79.43 151.46 31.50 o -6 2 2 123.59 106.80 23.96 o -5 2 2 861.62 929.83 65.32 o -4 2 2 970.67 892.43 47.28 o -3 2 2 5854.97 5930.00 492.10 o -2 2 2 3124.55 3185.68 227.14 o -1 2 2 1238.62 1233.26 44.68 o 0 2 2 3063.44 3353.83 120.28 o 1 2 2 1100.22 1046.98 40.91 o 2 2 2 3187.99 2977.59 121.50 o 3 2 2 5979.19 6133.45 561.57 o 4 2 2 892.15 895.67 55.89 o 6 2 2 111.76 81.48 30.79 o -6 3 2 372.26 414.23 58.93 o -5 3 2 556.74 519.33 56.01 o -4 3 2 2276.48 2350.49 96.14 o -3 3 2 1315.62 1408.52 95.80 o -2 3 2 2995.40 2753.10 152.16 o -1 3 2 1889.95 1960.76 65.22 o 0 3 2 42.95 44.73 5.16 o 1 3 2 1753.54 1879.24 75.02 o 2 3 2 3086.13 3029.73 140.72 o 3 3 2 1284.90 1358.11 67.36 o 4 3 2 2212.33 2336.26 178.38 o 6 3 2 390.99 509.38 44.68 o -6 4 2 94.37 120.26 29.94 o -5 4 2 371.88 369.02 29.11 o -4 4 2 48.09 59.35 10.40 o -3 4 2 1075.83 1064.34 50.56 o -2 4 2 4439.46 4718.87 243.28 o -1 4 2 4049.33 4353.06 124.19 o 0 4 2 18064.59 19624.39 603.18 o 1 4 2 4124.52 4280.63 175.89 o 2 4 2 4368.84 4558.89 229.07 o 3 4 2 1087.76 993.87 81.87 o 4 4 2 61.37 40.39 23.96 o 6 4 2 94.07 142.00 23.24 o -5 5 2 23.24 72.79 18.69 o -4 5 2 37.08 29.39 13.61 o -3 5 2 1450.28 1482.57 110.15 o -2 5 2 917.16 827.34 38.02 o -1 5 2 8467.36 8481.25 260.75 o 0 5 2 5571.25 5775.63 185.72 o 1 5 2 8571.50 8905.50 342.55 o 2 5 2 878.32 870.28 45.10 o 3 5 2 1431.60 1459.41 82.85 o 4 5 2 40.65 35.30 11.24 o -5 6 2 240.56 255.74 25.97 o -4 6 2 455.47 428.78 23.27 o -3 6 2 1462.71 1533.72 76.49 o -2 6 2 1272.23 1314.35 54.33 o -1 6 2 1172.78 1131.45 38.95 o 0 6 2 6268.71 6635.81 209.64 o 1 6 2 1215.93 1202.76 46.85 o 2 6 2 1220.76 1269.46 66.25 o 3 6 2 1470.80 1501.29 101.84 o 4 6 2 486.71 510.79 50.89 o -5 7 2 342.52 376.43 27.29 o -4 7 2 1388.79 1675.88 109.21 o -3 7 2 491.46 459.86 56.37 o -2 7 2 1653.35 1604.83 101.18 o -1 7 2 556.74 547.74 23.87 o 0 7 2 584.44 612.29 25.51 o 1 7 2 568.94 590.71 33.33 o 2 7 2 1676.10 1713.66 104.76 o 3 7 2 491.93 516.15 34.72 o 4 7 2 1423.76 1796.09 151.51 o 5 7 2 324.72 377.41 59.03 o -4 8 2 103.38 64.95 18.54 o -3 8 2 455.29 434.56 30.23 o -2 8 2 698.42 739.19 49.37 o -1 8 2 777.85 761.15 52.74 o 0 8 2 314.73 304.05 16.79 o 1 8 2 730.71 684.57 35.64 o 2 8 2 689.06 644.67 45.95 o 3 8 2 458.04 453.07 50.23 o -4 9 2 84.82 133.71 19.39 o -3 9 2 179.40 165.37 27.28 o -2 9 2 276.21 275.09 29.91 o -1 9 2 2702.27 2753.13 191.56 o 0 9 2 1948.11 1983.01 145.78 o 1 9 2 2612.19 2640.89 192.71 o 2 9 2 314.41 310.08 23.03 o 3 9 2 158.86 221.43 34.16 o -3 10 2 210.49 193.96 31.65 o -2 10 2 792.10 704.39 75.80 o -1 10 2 370.34 310.60 35.57 o 0 10 2 2129.84 856.85 136.19 o 1 10 2 346.35 327.93 36.47 o 2 10 2 778.90 732.47 63.90 o -3 11 2 106.25 74.57 16.98 o 1 0 3 15203.21 14675.98 869.11 o 2 0 3 4575.65 4358.53 232.02 o 3 0 3 2753.33 2367.41 360.33 o 4 0 3 1628.24 1681.92 93.44 o 5 0 3 845.56 836.43 99.72 o -5 1 3 657.83 664.35 78.32 o -4 1 3 1190.15 1245.86 57.24 o -3 1 3 2009.65 1959.69 107.34 o -2 1 3 2288.71 2240.32 124.38 o -1 1 3 1342.74 1297.26 47.73 o 0 1 3 13385.05 14239.15 558.26 o 1 1 3 1173.11 1161.16 40.02 o 2 1 3 2343.75 2280.80 170.85 o 3 1 3 2028.98 1906.00 137.14 o 4 1 3 1247.22 1113.28 62.52 o 5 1 3 663.38 650.19 64.20 o 6 1 3 147.34 214.90 42.45 o -5 2 3 18.43 12.48 10.70 o -4 2 3 582.94 626.58 35.16 o -3 2 3 1328.34 1413.20 71.88 o -2 2 3 3892.77 3907.70 170.09 o -1 2 3 6805.78 6954.09 232.52 o 0 2 3 16389.59 18043.15 1187.07 o 1 2 3 7038.53 6589.92 358.01 o 2 2 3 3758.41 3561.18 307.69 o 3 2 3 1230.64 1263.60 89.47 o 4 2 3 606.17 574.03 53.45 o -6 3 3 29.34 13.91 18.39 o -5 3 3 100.50 96.16 12.96 o -4 3 3 242.32 251.08 19.81 o -3 3 3 1464.16 1556.94 158.31 o -2 3 3 4430.94 4355.48 181.47 o -1 3 3 9656.67 10130.93 361.48 o 0 3 3 13332.75 14626.94 605.71 o 1 3 3 9674.06 10306.88 378.01 o 2 3 3 4443.16 4298.24 141.23 o 3 3 3 1376.08 1536.48 156.63 o 4 3 3 271.46 262.92 26.31 o -5 4 3 406.39 453.80 37.07 o -4 4 3 1159.59 1235.36 54.45 o -3 4 3 2007.25 2043.66 91.22 o -2 4 3 3369.63 3359.20 152.99 o -1 4 3 5159.79 5685.15 197.96 o 0 4 3 725.17 732.60 24.39 o 1 4 3 5265.60 5661.00 194.83 o 2 4 3 3374.30 3264.36 135.61 o 3 4 3 2066.50 1932.74 117.03 o 4 4 3 1102.61 1147.32 67.05 o 5 4 3 391.23 432.52 43.50 o -5 5 3 673.93 769.29 43.47 o -4 5 3 930.94 977.65 51.37 o -3 5 3 2783.42 2873.91 116.59 o -2 5 3 2289.33 2390.75 94.86 o -1 5 3 765.49 736.01 23.77 o 0 5 3 0.34 6.70 4.92 o 1 5 3 800.27 790.73 38.12 o 2 5 3 2342.56 2447.37 142.04 o 3 5 3 2714.30 2832.23 205.46 o 4 5 3 883.97 885.64 51.96 o -5 6 3 36.29 10.30 14.09 o -4 6 3 644.03 649.67 47.11 o -3 6 3 1389.44 1366.60 76.17 o -2 6 3 2058.92 2014.64 83.56 o -1 6 3 3600.94 3823.25 123.28 o 0 6 3 2151.21 2090.44 83.74 o 1 6 3 3515.67 3744.42 174.76 o 2 6 3 2030.99 2063.96 107.46 o 3 6 3 1407.53 1443.04 84.32 o 4 6 3 675.48 785.07 77.16 o -5 7 3 19.05 8.19 27.83 o -4 7 3 0.31 -24.56 16.38 o -3 7 3 509.64 453.78 34.88 o -2 7 3 2205.25 2208.97 116.90 o -1 7 3 3065.50 3005.61 111.01 o 0 7 3 5545.78 5845.11 240.44 o 1 7 3 3157.65 3157.71 145.90 o 2 7 3 2240.15 2258.84 136.03 o 4 7 3 0.09 34.61 27.18 o 5 7 3 23.86 2.71 32.15 o -4 8 3 201.21 192.20 32.30 o -3 8 3 595.41 543.87 36.90 o -2 8 3 1589.01 1425.96 126.79 o -1 8 3 1564.54 1686.74 87.94 o 0 8 3 520.16 293.67 35.26 o 1 8 3 1475.82 1669.18 99.48 o 2 8 3 1571.12 1418.40 213.15 o 3 8 3 629.69 550.52 125.03 o 4 8 3 215.90 171.75 24.06 o -4 9 3 406.51 370.58 43.75 o -3 9 3 471.20 485.65 33.16 o -2 9 3 398.04 384.22 45.61 o -1 9 3 214.58 193.25 16.03 o 0 9 3 350.52 397.81 36.27 o 1 9 3 192.59 187.58 24.82 o 2 9 3 377.77 365.05 53.98 o 3 9 3 497.45 494.21 72.54 o -3 10 3 303.89 253.13 29.64 o -2 10 3 457.03 436.27 32.95 o 0 10 3 309.01 170.19 23.56 o 1 10 3 109.23 71.13 18.24 o 2 10 3 420.49 364.04 39.16 o -3 11 3 85.31 75.66 31.10 o 0 11 3 270.28 223.14 58.32 o 3 11 3 86.96 85.10 51.59 o 1 0 4 48358.36 49597.83 3031.19 o 2 0 4 1263.53 1147.13 56.30 o 3 0 4 2102.13 2018.98 149.75 o 4 0 4 196.53 177.65 33.46 o 5 0 4 14.22 14.39 7.67 o -5 1 4 681.05 637.48 68.62 o -4 1 4 687.92 662.92 37.21 o -3 1 4 2268.01 2229.13 139.37 o -2 1 4 4290.27 4149.19 200.32 o -1 1 4 7121.07 7174.34 323.15 o 0 1 4 19677.47 19826.88 560.50 o 1 1 4 7015.60 6875.57 282.67 o 2 1 4 4107.26 3919.01 408.06 o 3 1 4 2323.17 2378.31 218.62 o 4 1 4 685.29 643.20 59.28 o 5 1 4 666.85 623.08 79.77 o 6 1 4 80.91 73.24 33.00 o -5 2 4 258.75 292.75 38.30 o -4 2 4 2695.05 3181.97 230.71 o -3 2 4 1601.18 1613.51 115.32 o -2 2 4 3082.38 3057.09 135.82 o -1 2 4 2369.01 2572.64 99.94 o 0 2 4 1466.49 1844.96 63.79 o 1 2 4 2680.16 2906.72 102.76 o 2 2 4 2984.31 2861.80 170.78 o 3 2 4 1660.70 1746.41 184.76 o 4 2 4 2797.99 2913.91 234.95 o 5 2 4 247.56 233.74 53.40 o 6 2 4 407.73 297.64 35.72 o -6 3 4 49.27 46.01 22.25 o -5 3 4 704.44 812.82 117.30 o -4 3 4 1301.31 1403.12 84.93 o -3 3 4 2169.63 2254.57 151.21 o -2 3 4 2628.38 2663.43 128.73 o -1 3 4 2332.26 2412.57 86.61 o 0 3 4 4788.00 5149.59 199.29 o 1 3 4 2249.70 2300.49 84.04 o 2 3 4 2600.19 2657.96 138.73 o 3 3 4 2202.90 2156.93 142.10 o 4 3 4 1363.07 1212.87 113.58 o 5 3 4 698.72 709.41 80.93 o 6 3 4 50.63 22.15 22.51 o -5 4 4 96.33 69.85 14.64 o -4 4 4 406.29 330.14 27.43 o -3 4 4 1033.83 1082.48 66.12 o -2 4 4 2147.68 2154.47 102.03 o -1 4 4 7165.98 7408.20 266.71 o 0 4 4 1050.23 1081.09 60.43 o 1 4 4 6848.70 6923.51 314.17 o 2 4 4 2028.53 1990.93 76.77 o 3 4 4 1025.01 1083.05 76.15 o 4 4 4 379.31 317.20 24.83 o 5 4 4 103.33 98.86 16.53 o -5 5 4 9.08 24.65 12.84 o -4 5 4 25.95 34.54 10.84 o -3 5 4 206.46 229.96 16.47 o -2 5 4 3266.66 3605.49 139.61 o -1 5 4 3769.91 3977.54 123.31 o 0 5 4 9138.42 9957.08 341.09 o 1 5 4 3688.60 3819.95 163.36 o 2 5 4 3402.51 3586.53 174.69 o 3 5 4 207.95 208.67 18.82 o 4 5 4 39.42 40.34 11.48 o -5 6 4 105.61 87.77 17.51 o -4 6 4 578.13 621.69 64.78 o -3 6 4 499.09 452.82 32.04 o -2 6 4 2362.14 2526.45 125.76 o -1 6 4 3149.50 3269.68 109.78 o 0 6 4 1220.11 1338.97 54.78 o 1 6 4 3121.40 3152.15 153.20 o 2 6 4 2456.83 2479.23 128.26 o 3 6 4 530.56 510.60 32.80 o -5 7 4 364.37 422.05 69.65 o -3 7 4 1221.52 1348.93 75.55 o -2 7 4 566.92 535.90 35.34 o -1 7 4 352.86 380.24 21.73 o 0 7 4 94.39 76.31 9.12 o 1 7 4 369.79 359.87 21.36 o 2 7 4 524.37 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