# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_I _shelx_title ' 96SRC238 in C2/c' _shelx_refln_list_code 4 _shelx_F_calc_maximum 1060.45 _exptl_crystal_F_000 3408.00 _reflns_d_resolution_high 0.8459 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y, -z+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -z' 'x+1/2, -y+1/2, z-1/2' _cell_length_a 18.3440 _cell_length_b 19.1290 _cell_length_c 22.2520 _cell_angle_alpha 90.000 _cell_angle_beta 100.500 _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 14943.28 4702.95 1148.76 o 4 0 0 315046.91 299765.59 3964.92 o 6 0 0 207.29 519.22 297.66 o 8 0 0 206401.59 217757.69 11923.73 o 10 0 0 35759.68 39586.38 2086.47 o 12 0 0 116246.66 124867.80 2917.67 o 14 0 0 27912.60 30201.21 2690.64 o 16 0 0 5172.74 4015.32 1452.27 o 18 0 0 3438.73 3801.42 1463.53 o 3 1 0 2131.95 1127.41 140.27 o 5 1 0 56080.02 54392.77 3143.34 o 7 1 0 18572.09 16030.23 1115.97 o 9 1 0 3176.78 2834.14 348.59 o 11 1 0 48.18 59.47 191.19 o 13 1 0 13.08 128.56 395.05 o 15 1 0 135.67 237.03 981.21 o 17 1 0 468.04 303.96 1557.34 o 19 1 0 2.85 394.03 1613.63 o 0 2 0 754954.75 256807.28 175022.13 o 2 2 0 7746.29 10086.94 216.83 o 4 2 0 603920.13 609781.31 14725.29 o 6 2 0 16214.97 14650.04 513.74 o 8 2 0 151086.22 153770.84 3706.39 o 10 2 0 106654.33 118172.05 4645.48 o 12 2 0 127154.40 133706.97 1868.76 o 14 2 0 32947.08 37581.52 2162.35 o 16 2 0 5851.46 5298.81 1005.98 o 18 2 0 5750.51 5855.42 1286.31 o 1 3 0 1107.50 1408.18 162.67 o 3 3 0 672.21 574.46 121.12 o 5 3 0 13618.14 11617.12 864.23 o 7 3 0 319.77 524.61 479.54 o 9 3 0 1334.14 1519.97 279.42 o 11 3 0 1240.20 969.93 253.10 o 13 3 0 405.04 458.91 428.07 o 15 3 0 344.32 584.64 534.47 o 17 3 0 0.35 439.06 1523.57 o 19 3 0 0.01 60.04 1332.19 o 0 4 0 896128.38 953499.75 27478.67 o 2 4 0 41612.50 40466.18 833.86 o 4 4 0 335767.22 358377.94 4567.16 o 6 4 0 12587.90 11838.95 631.38 o 8 4 0 155687.34 157547.48 5882.99 o 10 4 0 69335.16 72653.38 1360.50 o 12 4 0 44269.13 42401.89 1161.60 o 14 4 0 23838.20 24474.99 1003.39 o 16 4 0 1976.73 2378.73 823.12 o 18 4 0 13957.88 15058.96 1731.12 o 1 5 0 4431.06 4171.75 382.64 o 3 5 0 4212.49 3675.37 316.94 o 5 5 0 420.14 337.18 319.96 o 7 5 0 556.62 448.92 326.26 o 9 5 0 13169.83 13362.37 1128.47 o 11 5 0 4.88 401.05 525.55 o 13 5 0 376.34 579.76 449.89 o 15 5 0 137.33 451.34 656.84 o 17 5 0 186.90 611.68 1170.82 o 19 5 0 0.17 386.52 1350.95 o 0 6 0 582862.13 622551.13 14634.16 o 2 6 0 9035.28 9990.88 394.55 o 4 6 0 307304.13 317414.75 5274.01 o 6 6 0 43127.77 43006.47 1094.14 o 8 6 0 105779.16 111870.03 4926.33 o 10 6 0 52022.33 51346.12 1703.07 o 12 6 0 46633.42 45348.45 1264.94 o 14 6 0 28064.89 28349.74 1127.71 o 16 6 0 2149.62 1677.82 437.92 o 18 6 0 6717.77 6441.46 1296.24 o 1 7 0 1926.13 1985.92 275.16 o 3 7 0 1688.96 1427.95 246.74 o 5 7 0 1360.73 856.50 294.12 o 7 7 0 120.68 393.78 478.14 o 9 7 0 6281.85 6229.34 575.77 o 11 7 0 224.38 524.96 514.74 o 13 7 0 1012.93 916.91 396.84 o 15 7 0 1044.44 1013.18 356.17 o 17 7 0 620.10 504.15 881.82 o 0 8 0 342258.91 367071.00 7711.24 o 2 8 0 201.70 411.98 184.21 o 4 8 0 274548.75 280832.78 5148.29 o 6 8 0 10370.82 10250.96 578.03 o 8 8 0 98756.61 111569.41 3827.67 o 10 8 0 54176.14 53188.36 1519.86 o 12 8 0 43351.02 42435.08 1315.95 o 14 8 0 11401.73 11527.90 851.95 o 16 8 0 3067.46 2665.23 532.12 o 18 8 0 10410.08 9927.73 1431.32 o 1 9 0 1057.12 1154.69 245.57 o 3 9 0 106.93 295.30 317.70 o 5 9 0 1677.31 1625.06 313.38 o 7 9 0 1258.31 1183.85 308.34 o 9 9 0 207.88 391.07 433.46 o 11 9 0 419.69 368.69 494.70 o 13 9 0 327.17 277.70 953.17 o 15 9 0 307.27 497.82 530.30 o 17 9 0 7.61 296.55 751.12 o 0 10 0 450829.13 464207.72 5565.99 o 2 10 0 4.36 194.15 286.40 o 4 10 0 156496.78 162054.91 2553.40 o 6 10 0 9866.33 7171.35 1283.27 o 8 10 0 90185.05 97961.98 1717.95 o 10 10 0 20290.28 20842.45 990.74 o 12 10 0 39844.74 37679.66 1273.19 o 14 10 0 7400.41 7324.13 710.01 o 16 10 0 11154.62 12086.34 945.11 o 18 10 0 7300.65 6338.20 1677.43 o 1 11 0 908.95 982.06 246.78 o 3 11 0 171.89 288.52 327.62 o 5 11 0 2238.04 2290.56 317.53 o 7 11 0 4411.92 3908.62 442.73 o 9 11 0 1.64 185.44 448.24 o 11 11 0 2320.39 2376.83 479.38 o 13 11 0 848.84 867.10 368.54 o 17 11 0 1.04 394.46 538.05 o 0 12 0 258955.73 266332.47 4907.74 o 2 12 0 2959.20 2406.60 329.91 o 4 12 0 120635.13 130154.27 3341.13 o 6 12 0 8898.12 7759.87 561.26 o 8 12 0 61020.69 63685.66 1457.49 o 10 12 0 14986.13 14107.06 721.97 o 12 12 0 49426.31 49803.90 1524.44 o 14 12 0 9712.18 9570.78 821.29 o 16 12 0 4974.76 4104.45 623.91 o 1 13 0 2727.34 2800.47 377.80 o 3 13 0 16227.17 14595.96 1008.53 o 5 13 0 5.85 77.40 333.64 o 7 13 0 2495.78 2245.31 404.47 o 9 13 0 1146.58 1382.48 374.19 o 11 13 0 2269.68 2685.23 496.15 o 13 13 0 22.02 294.56 451.25 o 15 13 0 2.17 200.92 660.66 o 0 14 0 201406.08 215002.34 3734.32 o 2 14 0 1989.94 1767.07 328.07 o 4 14 0 95988.66 95929.39 1641.45 o 6 14 0 1876.05 1610.29 393.67 o 8 14 0 36451.92 36823.96 1077.17 o 10 14 0 17984.22 17120.73 873.24 o 12 14 0 20484.00 19984.30 1077.54 o 14 14 0 8560.62 7985.54 874.89 o 16 14 0 1004.55 1123.31 620.02 o 1 15 0 5720.39 5339.65 449.00 o 3 15 0 954.59 1141.67 354.47 o 5 15 0 1290.52 1552.14 386.83 o 7 15 0 1169.07 1568.03 416.36 o 9 15 0 713.84 690.12 357.49 o 11 15 0 483.93 695.40 677.99 o 13 15 0 84.46 331.78 619.16 o 15 15 0 66.47 311.47 878.12 o 0 16 0 77361.27 75114.97 3726.37 o 2 16 0 1761.08 1971.48 375.99 o 4 16 0 40736.84 40599.96 1321.28 o 6 16 0 13656.35 13786.78 975.39 o 8 16 0 29916.13 31265.47 1235.97 o 10 16 0 14982.92 13411.23 1005.82 o 12 16 0 13321.27 13491.62 1132.39 o 14 16 0 7840.09 7276.99 877.06 o 1 17 0 318.44 562.22 482.74 o 3 17 0 372.82 537.42 480.08 o 5 17 0 216.80 203.94 342.01 o 7 17 0 943.04 840.31 623.55 o 9 17 0 396.49 580.54 446.82 o 11 17 0 2171.28 2533.50 638.03 o 0 18 0 71241.45 73866.88 4792.12 o 2 18 0 199.37 467.80 959.47 o 4 18 0 42236.79 44542.54 2150.84 o 6 18 0 62.16 360.25 1842.54 o 8 18 0 22972.30 23877.26 1123.05 o 10 18 0 9709.20 9943.22 978.94 o 1 19 0 5609.18 4545.36 1261.64 o 3 19 0 2900.00 2320.75 959.32 o 7 19 0 734.56 1068.67 1248.65 o 9 19 0 205.14 540.38 1448.52 o 0 20 0 78787.17 82970.77 5430.06 o 2 20 0 722.13 609.90 732.78 o 4 20 0 28213.53 27202.07 1910.62 o 6 20 0 2854.13 2632.43 1065.72 o 8 20 0 17254.71 16582.90 2518.02 o 1 21 0 1156.26 806.82 1752.48 o 3 21 0 538.19 349.00 1178.33 o 4 22 0 19111.57 19738.86 2720.66 o -19 1 1 13239.12 11978.32 1551.05 o -15 1 1 15761.31 16323.94 1634.54 o -13 1 1 398.92 294.23 246.82 o -11 1 1 1597.47 1692.24 261.75 o -9 1 1 3.60 399.94 358.34 o -7 1 1 1378.21 1597.06 204.33 o -5 1 1 28808.79 27726.52 945.35 o -3 1 1 13103.54 10067.10 1457.81 o 1 1 1 154253.98 52947.20 33694.55 o 3 1 1 104960.94 104567.76 3062.47 o 5 1 1 21228.68 18887.11 775.10 o 7 1 1 180366.59 182574.84 5259.32 o 9 1 1 13856.69 12047.37 738.23 o 11 1 1 163709.92 167169.77 3251.50 o 13 1 1 2853.07 2318.71 435.27 o 15 1 1 81876.38 88850.26 3797.67 o 17 1 1 436.39 529.66 1058.66 o 19 1 1 71026.88 74389.51 3726.26 o -18 2 1 144.96 750.53 1549.84 o -16 2 1 64.15 574.15 1448.52 o -14 2 1 72.52 490.76 576.44 o -12 2 1 2742.39 2256.81 342.70 o -10 2 1 1129.35 845.42 208.87 o -8 2 1 252.79 472.94 329.26 o -6 2 1 101529.15 75996.65 6138.98 o -4 2 1 1290.20 1230.65 247.24 o -2 2 1 160.52 200.81 74.00 o 0 2 1 131.24 50.77 33.05 o 2 2 1 90.24 96.04 160.42 o 4 2 1 20.83 357.35 500.53 o 6 2 1 26293.73 23515.03 1350.87 o 8 2 1 3178.65 2979.19 302.53 o 10 2 1 22.06 295.87 696.72 o 12 2 1 2266.42 2052.87 436.49 o 14 2 1 616.96 776.80 656.71 o 18 2 1 5.01 462.11 1082.81 o -19 3 1 7020.07 7283.18 1317.44 o -15 3 1 3793.99 3129.16 449.59 o -13 3 1 2250.12 1787.51 371.46 o -11 3 1 2323.66 2853.79 395.75 o -9 3 1 3358.57 3704.93 433.53 o -7 3 1 13.76 443.20 425.49 o -5 3 1 94.13 506.61 686.73 o -3 3 1 303143.28 310730.28 7724.19 o -1 3 1 61403.59 63525.43 967.06 o 1 3 1 119900.67 128298.38 1296.34 o 3 3 1 36304.79 38735.02 1752.07 o 5 3 1 34858.12 33544.08 1073.12 o 7 3 1 93631.97 87724.16 1299.51 o 9 3 1 31327.54 29866.74 1278.47 o 11 3 1 173374.84 193164.80 5334.86 o 13 3 1 195.57 829.38 561.30 o 15 3 1 50665.57 52286.38 1749.57 o 17 3 1 1193.45 1090.69 991.73 o 19 3 1 43141.65 44297.35 2874.93 o -18 4 1 9.19 66.16 998.45 o -16 4 1 87.76 870.61 1309.67 o -14 4 1 2560.43 3008.48 491.49 o -12 4 1 1585.77 1943.16 376.32 o -10 4 1 145.57 636.96 411.01 o -8 4 1 6175.28 6050.75 497.67 o -6 4 1 397.09 247.93 190.58 o -4 4 1 36245.36 30069.54 2229.96 o -2 4 1 747.05 895.52 122.88 o 0 4 1 1045.64 1011.44 118.05 o 2 4 1 318.17 505.63 187.88 o 4 4 1 280.29 168.21 259.49 o 6 4 1 18769.91 16721.26 887.64 o 8 4 1 234.07 171.54 210.03 o 10 4 1 726.47 230.20 308.97 o 12 4 1 1610.90 1326.86 362.33 o 14 4 1 104.56 396.88 670.88 o 16 4 1 1.30 219.65 915.23 o 18 4 1 280.51 555.39 1493.55 o -19 5 1 4205.20 4231.24 1219.61 o -17 5 1 177.89 60.88 865.98 o -15 5 1 5938.12 5599.87 596.36 o -13 5 1 28.06 463.37 528.69 o -11 5 1 355.60 324.60 598.59 o -9 5 1 8499.62 8964.13 598.68 o -7 5 1 8279.98 8138.84 409.55 o -5 5 1 15377.41 15350.10 523.91 o -3 5 1 15164.75 14823.00 475.99 o -1 5 1 88738.67 93521.09 2029.29 o 1 5 1 123368.60 125730.08 1217.53 o 3 5 1 17710.62 9904.30 2200.39 o 5 5 1 68940.56 67996.65 1285.39 o 7 5 1 111019.66 112769.52 2906.74 o 9 5 1 15730.39 15383.60 696.31 o 11 5 1 118159.73 115821.55 1872.10 o 13 5 1 2942.78 3062.97 480.00 o 15 5 1 51296.99 52466.69 1965.33 o 17 5 1 2426.74 1806.53 936.82 o 19 5 1 37191.85 39346.39 3786.41 o -18 6 1 1.56 22.52 1422.25 o -16 6 1 0.94 379.02 799.31 o -14 6 1 59.16 816.70 701.91 o -12 6 1 918.95 385.34 509.52 o -10 6 1 479.78 438.51 437.73 o -8 6 1 43.09 280.00 488.20 o -6 6 1 439.60 241.10 148.10 o -4 6 1 7171.77 6469.75 374.32 o -2 6 1 9.22 76.10 241.06 o 0 6 1 2081.47 2138.07 189.82 o 2 6 1 1513.23 1346.32 238.20 o 4 6 1 3983.84 3345.33 415.64 o 6 6 1 13.44 93.82 600.42 o 8 6 1 4993.24 4794.95 420.71 o 10 6 1 3.00 231.58 432.04 o 12 6 1 60.83 379.80 536.34 o 14 6 1 100.72 380.33 520.10 o 16 6 1 24.31 305.43 624.07 o 18 6 1 217.80 847.18 975.95 o -19 7 1 10084.94 8691.10 1898.83 o -15 7 1 13394.65 12966.35 883.60 o -13 7 1 87.95 475.20 537.72 o -11 7 1 2503.28 2425.14 434.36 o -9 7 1 10.46 145.15 502.07 o -7 7 1 10378.52 11920.75 585.87 o -5 7 1 2078.10 1854.79 284.11 o -3 7 1 55782.22 56910.43 1063.70 o -1 7 1 88857.23 93516.47 1353.12 o 1 7 1 129127.78 136201.48 3637.10 o 3 7 1 26818.84 26379.62 661.42 o 5 7 1 55171.71 56464.38 969.74 o 7 7 1 84835.85 82072.52 1763.98 o 9 7 1 12296.21 11334.54 654.87 o 11 7 1 113675.62 108705.39 3872.26 o 13 7 1 281.58 558.46 451.76 o 15 7 1 69907.91 77203.82 2411.17 o 17 7 1 5306.11 5583.39 1092.43 o 19 7 1 26995.26 27289.17 3005.86 o -18 8 1 57.53 407.24 613.65 o -16 8 1 224.15 498.38 825.99 o -14 8 1 0.01 325.23 661.81 o -12 8 1 0.24 243.23 591.71 o -10 8 1 942.86 916.34 368.77 o -8 8 1 22.48 397.78 1114.53 o -6 8 1 2467.31 2255.69 316.74 o -4 8 1 879.30 672.59 196.48 o -2 8 1 1570.34 1601.27 217.92 o 0 8 1 3064.98 3250.69 426.28 o 2 8 1 12.01 201.71 317.80 o 4 8 1 1921.86 1801.25 345.84 o 6 8 1 3967.76 4413.12 488.37 o 8 8 1 15.04 435.62 410.97 o 10 8 1 158.89 433.93 509.45 o 12 8 1 367.94 779.03 564.13 o 14 8 1 40.72 577.88 524.64 o 16 8 1 320.57 374.78 784.02 o 18 8 1 58.03 280.70 968.14 o -19 9 1 10485.65 8965.05 1932.61 o -17 9 1 93.76 255.18 949.42 o -15 9 1 6073.32 5596.77 650.06 o -13 9 1 5397.84 5748.08 595.88 o -11 9 1 71.38 409.30 580.17 o -9 9 1 995.06 934.21 288.11 o -7 9 1 189.82 266.35 269.19 o -5 9 1 6837.20 6077.14 423.18 o -3 9 1 8103.39 7048.97 427.12 o -1 9 1 81500.15 83463.50 1122.34 o 1 9 1 120063.16 123385.05 1486.58 o 3 9 1 119265.13 125604.48 1480.14 o 5 9 1 12496.77 11314.88 562.52 o 7 9 1 84287.17 85378.88 2598.23 o 9 9 1 10390.24 9867.99 707.11 o 11 9 1 108587.27 108415.69 4340.88 o 13 9 1 1425.05 1088.14 418.81 o 15 9 1 56699.16 57740.90 1732.98 o 17 9 1 2569.63 2003.56 895.53 o 19 9 1 29523.04 31319.50 3366.11 o -16 10 1 175.26 413.78 795.25 o -14 10 1 0.55 825.64 740.75 o -12 10 1 821.20 1003.61 528.03 o -10 10 1 32.48 402.32 581.21 o -8 10 1 1230.05 847.26 323.43 o -6 10 1 1113.68 872.10 263.45 o -4 10 1 576.48 436.00 223.58 o -2 10 1 206.60 300.83 225.76 o 0 10 1 2252.08 2292.88 294.85 o 2 10 1 117.50 198.76 264.73 o 4 10 1 2454.94 1919.01 449.33 o 6 10 1 178.53 200.57 372.14 o 8 10 1 272.40 464.19 324.23 o 10 10 1 384.88 737.36 594.57 o 12 10 1 2806.50 2130.60 406.50 o 14 10 1 875.91 939.41 457.27 o 16 10 1 301.09 601.19 845.24 o 18 10 1 49.00 195.14 1155.81 o -17 11 1 49.00 168.83 703.20 o -15 11 1 11332.57 10926.13 861.87 o -13 11 1 1588.61 1513.26 424.08 o -11 11 1 24.86 200.69 758.62 o -9 11 1 4285.32 4054.59 434.19 o -7 11 1 566.90 483.99 390.18 o -5 11 1 4715.87 4276.87 409.22 o -3 11 1 13278.71 11615.37 544.91 o -1 11 1 44511.43 45504.00 1093.85 o 1 11 1 67820.95 70070.29 1263.40 o 3 11 1 68112.58 68676.08 1235.71 o 5 11 1 14273.08 9871.11 2130.57 o 7 11 1 78049.72 81017.17 1366.50 o 9 11 1 3608.52 2976.31 374.65 o 11 11 1 89666.40 97421.09 1825.38 o 13 11 1 171.42 287.98 745.41 o 15 11 1 50836.69 51809.42 1683.89 o 17 11 1 1077.83 936.32 805.72 o -16 12 1 269.09 292.68 495.16 o -14 12 1 224.00 527.84 696.55 o -12 12 1 712.91 1012.17 633.75 o -10 12 1 426.01 541.24 458.21 o -8 12 1 251.76 348.56 551.33 o -6 12 1 518.03 374.42 308.53 o -4 12 1 594.38 374.13 339.41 o -2 12 1 1868.47 1663.24 262.44 o 0 12 1 1519.01 1739.37 317.69 o 2 12 1 1319.42 1429.49 273.53 o 4 12 1 348.39 509.34 407.77 o 6 12 1 187.06 515.58 330.55 o 8 12 1 1333.59 1197.14 323.66 o 10 12 1 846.18 833.90 362.78 o 12 12 1 385.52 388.69 464.72 o 14 12 1 930.55 780.18 517.81 o 16 12 1 224.56 258.94 563.14 o -15 13 1 6931.31 6342.03 705.92 o -11 13 1 41.74 440.55 782.98 o -9 13 1 1.86 452.87 513.78 o -7 13 1 17.23 228.96 352.21 o -5 13 1 673.57 871.14 310.97 o -3 13 1 10278.89 10394.17 578.83 o -1 13 1 39787.57 39979.54 1009.78 o 1 13 1 52932.87 52811.12 1135.64 o 3 13 1 45141.54 46240.34 1119.61 o 5 13 1 13539.52 14362.14 711.20 o 7 13 1 74107.61 79862.18 2412.80 o 9 13 1 7900.11 7313.86 601.64 o 11 13 1 70293.95 71391.41 1606.07 o 13 13 1 123.71 276.57 564.97 o 15 13 1 32593.26 34181.91 1314.05 o -16 14 1 958.24 1119.57 582.21 o -14 14 1 49.22 227.67 907.12 o -12 14 1 322.51 347.90 1028.63 o -10 14 1 1107.64 1325.58 445.98 o -8 14 1 312.65 550.48 944.11 o -6 14 1 290.81 382.35 328.75 o -4 14 1 208.35 211.17 442.20 o -2 14 1 27.47 254.09 377.86 o 0 14 1 2432.38 2396.75 377.71 o 2 14 1 67.29 367.76 1377.22 o 4 14 1 381.04 526.89 399.57 o 6 14 1 201.32 491.72 349.23 o 8 14 1 867.84 891.76 364.57 o 10 14 1 1.87 33.77 352.75 o 12 14 1 1586.19 1685.08 477.58 o 16 14 1 61.97 212.82 484.13 o -15 15 1 3916.29 3422.41 671.86 o -13 15 1 134.35 294.11 698.18 o -11 15 1 34.44 443.47 805.26 o -9 15 1 1646.84 1414.22 437.94 o -7 15 1 4477.41 5028.13 525.11 o -5 15 1 4576.45 4319.29 459.04 o -3 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