# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_I _shelx_title ' 6 in P2(1)2(1)2' _shelx_refln_list_code 4 _shelx_F_calc_maximum 484.28 _exptl_crystal_F_000 1514.00 _reflns_d_resolution_high 0.8107 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, z' 'x+1/2, -y+1/2, -z' '-x+1/2, y+1/2, -z' _cell_length_a 19.5045 _cell_length_b 12.0182 _cell_length_c 12.9800 _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 2 0 0 234528.97 179534.30 15255.06 o 4 0 0 3039.13 6637.28 568.63 o 6 0 0 579.98 532.48 61.04 o 8 0 0 13801.74 14207.40 996.90 o 10 0 0 27951.15 28763.01 2009.16 o 12 0 0 8014.26 8582.06 598.82 o 14 0 0 2443.25 2595.32 265.67 o 16 0 0 3118.22 2895.95 287.80 o 18 0 0 5294.11 5970.28 826.15 o 20 0 0 4191.04 4444.99 426.01 o 22 0 0 3821.23 3689.20 555.48 o 24 0 0 4017.95 4292.22 651.49 o 2 1 0 40.43 151.92 67.46 o 3 1 0 10644.21 19680.85 1182.32 o 4 1 0 288.24 325.35 26.73 o 5 1 0 21332.06 26124.66 1407.21 o 6 1 0 472.97 648.21 57.82 o 7 1 0 35746.76 36822.36 1992.90 o 8 1 0 8070.74 7534.07 409.41 o 9 1 0 48430.49 46591.75 2513.15 o 10 1 0 6176.63 6782.06 374.60 o 11 1 0 24598.71 24079.75 1186.09 o 12 1 0 14163.70 14721.38 732.57 o 13 1 0 11284.41 11291.30 564.97 o 14 1 0 8782.33 7916.30 439.28 o 15 1 0 4870.52 5028.11 287.99 o 16 1 0 940.40 1166.08 98.90 o 17 1 0 7697.36 7694.40 481.13 o 18 1 0 896.91 684.07 109.36 o 19 1 0 4388.98 4290.48 291.75 o 20 1 0 545.97 686.37 181.42 o 21 1 0 1053.33 1334.32 203.56 o 22 1 0 155.32 154.44 176.04 o 23 1 0 75.77 213.12 333.73 o 24 1 0 154.30 -9.91 233.77 o 0 2 0 36557.82 57645.98 6961.88 o 1 2 0 59547.25 59453.92 3195.89 o 2 2 0 27086.72 19703.44 972.10 o 3 2 0 85777.21 87585.36 4716.90 o 4 2 0 480.91 787.52 50.86 o 5 2 0 37458.73 37417.34 2022.10 o 6 2 0 1885.79 1771.19 103.18 o 7 2 0 19147.08 16844.84 908.17 o 8 2 0 1047.12 1536.69 98.18 o 9 2 0 16802.40 17436.18 938.17 o 10 2 0 4332.84 4562.32 251.02 o 11 2 0 152.42 493.81 105.06 o 12 2 0 6392.92 6576.23 359.74 o 13 2 0 347.61 601.00 78.27 o 14 2 0 615.97 864.36 83.43 o 15 2 0 1494.47 1422.64 106.96 o 16 2 0 2295.03 2474.78 160.66 o 17 2 0 3217.45 3496.21 212.11 o 18 2 0 1216.86 1236.44 153.92 o 19 2 0 2858.07 3246.40 235.03 o 20 2 0 711.83 648.03 148.83 o 21 2 0 4256.81 4629.71 370.34 o 22 2 0 504.63 533.31 169.13 o 23 2 0 4574.78 4205.01 360.67 o 1 3 0 272.31 894.29 76.12 o 2 3 0 21599.53 20017.59 986.98 o 3 3 0 6117.30 7177.10 358.64 o 4 3 0 16617.48 16148.15 874.72 o 5 3 0 40.79 46.16 37.27 o 6 3 0 8778.70 8676.86 472.86 o 7 3 0 1837.38 2583.95 148.23 o 8 3 0 13747.59 11940.62 648.97 o 9 3 0 5.50 -2.94 44.35 o 10 3 0 56047.13 57664.94 3101.50 o 11 3 0 504.73 634.62 75.78 o 12 3 0 53867.02 51480.82 3100.47 o 13 3 0 2124.63 2231.56 236.13 o 14 3 0 33234.02 34627.27 2089.00 o 15 3 0 1985.52 2408.01 177.75 o 16 3 0 4716.83 5185.35 297.21 o 17 3 0 583.89 89.62 85.04 o 18 3 0 392.25 296.11 92.36 o 19 3 0 267.39 62.06 122.76 o 20 3 0 1054.24 1527.77 271.88 o 21 3 0 50.16 27.84 144.88 o 22 3 0 1389.58 1422.64 196.87 o 23 3 0 127.31 -12.71 179.18 o 0 4 0 11383.30 11561.39 1405.22 o 1 4 0 23010.03 21495.47 1837.95 o 2 4 0 17974.08 19053.37 1022.98 o 3 4 0 35152.05 37767.18 1858.66 o 4 4 0 28108.65 28294.57 1528.46 o 5 4 0 22921.02 21092.67 1135.92 o 6 4 0 4840.91 5096.45 282.46 o 7 4 0 19640.25 19336.32 1047.24 o 8 4 0 929.80 1009.98 73.11 o 9 4 0 7429.49 7760.41 427.62 o 10 4 0 346.41 258.54 64.23 o 11 4 0 246.74 488.89 93.12 o 12 4 0 67.22 99.29 71.18 o 13 4 0 644.06 664.03 91.40 o 14 4 0 7.57 68.05 75.29 o 15 4 0 352.49 315.11 88.61 o 16 4 0 48.25 71.15 87.95 o 17 4 0 1132.16 788.57 103.35 o 18 4 0 478.07 403.61 111.07 o 19 4 0 1697.72 1476.08 153.24 o 20 4 0 2062.81 1876.42 199.48 o 21 4 0 3829.55 3764.37 320.89 o 22 4 0 2209.31 2661.60 265.90 o 23 4 0 2143.62 2256.21 257.35 o 1 5 0 6774.39 6150.27 533.49 o 2 5 0 2083.34 1512.35 173.76 o 3 5 0 21267.07 20379.32 1097.60 o 4 5 0 2703.88 3972.68 243.61 o 5 5 0 14466.52 14142.98 767.34 o 6 5 0 242.37 450.97 67.14 o 7 5 0 4818.82 5004.95 277.77 o 8 5 0 1078.10 1116.22 79.26 o 9 5 0 18341.04 18730.11 1135.52 o 10 5 0 5735.70 6913.37 430.13 o 11 5 0 26048.89 25976.68 1562.76 o 12 5 0 5229.74 4926.23 310.05 o 13 5 0 27538.39 26672.75 1613.64 o 14 5 0 4877.33 4860.81 314.03 o 15 5 0 11071.43 11801.88 725.30 o 16 5 0 481.03 260.97 104.13 o 17 5 0 2644.69 2745.10 239.90 o 18 5 0 278.63 17.70 130.89 o 19 5 0 1348.77 1264.48 153.53 o 20 5 0 34.81 -105.41 129.59 o 21 5 0 1165.20 1225.84 242.09 o 22 5 0 180.23 136.33 207.58 o 0 6 0 58906.54 52516.31 6350.59 o 1 6 0 18770.44 20611.38 1427.37 o 2 6 0 41913.60 41611.75 2513.80 o 3 6 0 596.46 1049.51 95.55 o 4 6 0 19504.11 19525.22 1177.43 o 5 6 0 1634.51 1377.49 100.37 o 6 6 0 11685.93 12094.79 656.83 o 7 6 0 220.95 176.04 49.57 o 8 6 0 2880.38 3047.34 209.61 o 9 6 0 745.80 714.93 87.34 o 10 6 0 1164.66 1236.91 111.16 o 11 6 0 1602.41 1736.85 140.22 o 12 6 0 62.43 92.15 81.44 o 13 6 0 99.57 72.93 90.16 o 14 6 0 391.14 399.12 97.97 o 15 6 0 137.47 122.63 101.99 o 16 6 0 1432.19 1061.94 150.78 o 17 6 0 435.16 510.79 138.14 o 18 6 0 2511.80 2510.89 557.59 o 19 6 0 35.33 -10.61 148.90 o 20 6 0 4508.16 4950.65 556.93 o 21 6 0 1.93 90.01 173.01 o 22 6 0 4413.81 4950.75 503.62 o 1 7 0 4091.58 4209.07 303.22 o 2 7 0 247.42 207.98 57.60 o 3 7 0 10772.25 11557.75 806.78 o 4 7 0 55.85 278.13 59.57 o 5 7 0 6014.65 5497.21 340.68 o 6 7 0 7335.93 7153.71 442.96 o 7 7 0 8060.45 8622.96 532.23 o 8 7 0 13846.04 13824.14 837.80 o 9 7 0 3197.60 3447.79 229.76 o 10 7 0 9037.29 8857.48 545.93 o 11 7 0 10246.91 10345.87 636.46 o 12 7 0 5952.22 5835.28 375.19 o 13 7 0 6678.18 7284.27 533.51 o 14 7 0 2139.35 1896.17 311.63 o 15 7 0 4699.74 5218.89 489.93 o 16 7 0 1208.49 1233.03 229.37 o 17 7 0 2421.18 1728.91 229.64 o 18 7 0 3492.93 2848.96 652.87 o 19 7 0 748.30 462.68 192.47 o 20 7 0 645.40 736.83 362.67 o 21 7 0 195.81 416.80 193.46 o 0 8 0 3216.36 3506.18 458.56 o 1 8 0 62157.89 61186.42 4248.11 o 2 8 0 4737.89 5022.46 361.79 o 3 8 0 18750.77 17188.32 1206.23 o 4 8 0 919.00 995.80 104.74 o 5 8 0 1976.42 2141.04 172.28 o 6 8 0 80.29 39.74 67.38 o 7 8 0 1745.81 1606.04 187.20 o 8 8 0 28.84 -117.94 120.24 o 9 8 0 6096.48 6051.84 546.88 o 10 8 0 1.38 209.06 133.78 o 11 8 0 7291.03 7053.74 520.26 o 12 8 0 64.00 -68.15 110.80 o 13 8 0 32.53 -118.76 117.54 o 14 8 0 4.19 -65.00 140.67 o 15 8 0 4450.78 4981.57 477.43 o 16 8 0 21.98 120.84 162.06 o 17 8 0 2557.39 2964.65 354.66 o 18 8 0 74.56 151.23 197.96 o 19 8 0 1577.00 2177.75 572.00 o 20 8 0 313.25 129.26 225.06 o 1 9 0 42.09 39.87 82.52 o 2 9 0 446.09 456.92 91.86 o 3 9 0 73.91 60.80 85.29 o 4 9 0 78.41 48.59 84.81 o 5 9 0 59.84 54.98 84.68 o 6 9 0 5472.18 5197.09 472.41 o 7 9 0 44.95 150.06 120.58 o 8 9 0 15648.33 15247.84 1896.09 o 9 9 0 2391.96 2641.76 285.94 o 10 9 0 23524.15 22093.33 2728.95 o 11 9 0 1338.23 1764.07 234.06 o 12 9 0 13349.62 12914.30 1582.37 o 13 9 0 201.62 -6.61 231.66 o 14 9 0 2882.64 3637.58 371.68 o 15 9 0 391.86 467.76 171.65 o 16 9 0 2540.69 3201.85 444.24 o 17 9 0 30.76 100.73 186.44 o 18 9 0 1395.76 1133.58 244.79 o 19 9 0 46.45 42.32 208.50 o 1 10 0 13615.32 14101.73 1211.37 o 2 10 0 9899.34 9299.70 815.89 o 3 10 0 2203.28 2397.04 250.29 o 4 10 0 8858.16 8825.74 629.98 o 5 10 0 850.65 911.45 161.19 o 6 10 0 1835.33 1530.67 319.59 o 7 10 0 868.55 814.27 308.95 o 8 10 0 2603.98 2471.00 278.72 o 9 10 0 524.38 337.21 162.58 o 10 10 0 186.54 188.18 175.19 o 11 10 0 551.39 847.54 263.61 o 12 10 0 56.45 52.68 244.88 o 13 10 0 1.31 -99.13 252.96 o 14 10 0 87.70 541.71 279.94 o 15 10 0 939.76 751.90 305.46 o 16 10 0 387.58 216.43 309.13 o 17 10 0 1076.86 2226.15 443.69 o 1 11 0 874.99 661.58 235.70 o 2 11 0 1011.17 1153.18 268.01 o 3 11 0 4155.27 4502.96 615.14 o 4 11 0 145.58 557.32 235.89 o 5 11 0 2662.93 2840.37 435.61 o 6 11 0 101.29 -11.63 145.78 o 7 11 0 2082.06 2471.46 283.57 o 8 11 0 1468.75 1383.63 219.46 o 9 11 0 4908.83 5146.08 495.64 o 10 11 0 1110.17 1362.64 309.87 o 11 11 0 9989.42 12022.71 1485.08 o 12 11 0 210.11 465.90 281.23 o 13 11 0 8287.25 7062.47 931.25 o 14 11 0 68.93 170.35 297.75 o 15 11 0 3120.79 3455.51 548.69 o 16 11 0 2.09 -203.76 326.94 o 0 12 0 8223.91 8323.23 1073.33 o 1 12 0 962.65 841.40 196.29 o 2 12 0 9261.73 9663.83 1232.30 o 3 12 0 611.88 337.40 249.10 o 4 12 0 5999.06 6402.35 850.29 o 5 12 0 758.34 921.70 308.03 o 6 12 0 2463.93 1642.58 347.68 o 7 12 0 105.68 -22.95 273.70 o 8 12 0 1235.44 988.34 349.88 o 12 12 0 17.66 128.13 301.42 o 13 12 0 66.28 -138.23 308.76 o 14 12 0 33.00 -28.27 320.88 o 1 13 0 212.82 239.24 195.94 o 2 13 0 1420.59 859.11 299.59 o 3 13 0 775.71 451.21 283.98 o 4 13 0 868.28 308.21 297.75 o 5 13 0 847.73 773.38 307.85 o 6 13 0 774.01 1186.59 371.18 o 0 14 0 0.74 251.31 323.27 o 1 14 0 5991.42 6073.85 596.57 o 2 14 0 103.54 286.41 226.02 o 3 14 0 4039.94 3098.05 586.41 o 4 14 0 232.70 468.84 338.14 o 5 14 0 1987.68 1722.43 418.17 o 1 0 1 238.55 453.24 35.31 o 2 0 1 22750.13 28617.84 1713.93 o 3 0 1 30850.51 27086.14 1333.88 o 4 0 1 5057.80 4312.94 213.13 o 5 0 1 48880.51 60787.95 3274.63 o 6 0 1 709.92 939.28 58.86 o 7 0 1 5878.98 4285.55 232.00 o 8 0 1 8151.91 7983.27 436.83 o 9 0 1 13502.57 14532.16 784.54 o 10 0 1 9264.66 8212.49 449.95 o 11 0 1 17675.50 16281.79 881.33 o 12 0 1 328.32 331.79 50.23 o 13 0 1 27216.03 27429.90 1353.43 o 14 0 1 1251.02 1414.43 94.41 o 15 0 1 16364.75 17429.08 948.30 o 16 0 1 3165.90 3811.60 279.12 o 17 0 1 3190.32 3074.14 215.74 o 18 0 1 2324.22 2042.03 167.71 o 19 0 1 1074.76 1215.76 130.83 o 20 0 1 1116.25 1059.92 156.80 o 21 0 1 422.83 471.49 161.41 o 22 0 1 1523.63 1310.43 192.39 o 23 0 1 116.54 133.90 170.50 o 24 0 1 1246.28 1007.94 370.90 o -23 1 1 777.35 928.41 240.51 o -22 1 1 6048.90 6595.68 462.26 o -21 1 1 1615.44 1563.22 208.02 o -20 1 1 3750.21 3970.67 353.84 o -19 1 1 2611.13 2430.65 195.98 o -18 1 1 1851.14 1705.61 155.36 o -17 1 1 2524.53 3020.40 384.43 o -16 1 1 229.81 446.77 93.74 o -15 1 1 3102.42 3127.59 175.64 o -14 1 1 2328.92 2630.38 169.62 o -13 1 1 5277.49 6177.05 324.96 o -12 1 1 5994.85 6437.51 326.33 o -11 1 1 11786.96 11779.16 640.61 o -10 1 1 3840.36 4389.32 179.79 o -9 1 1 16680.46 16425.28 863.43 o -8 1 1 4202.78 5796.85 349.27 o -7 1 1 9699.18 8892.11 521.57 o -6 1 1 4865.15 2948.51 200.66 o -5 1 1 13573.21 14971.30 756.71 o -4 1 1 60058.48 64427.77 3278.42 o -3 1 1 19383.82 17362.87 977.05 o -2 1 1 28842.37 26895.67 1420.08 o -1 1 1 29093.39 30987.63 2103.92 o 0 1 1 26780.23 24314.61 1473.57 o 1 1 1 28189.47 29607.84 2114.63 o 2 1 1 26913.12 25733.53 1589.50 o 3 1 1 20519.72 18813.77 975.55 o 4 1 1 52622.95 58114.82 2993.95 o 5 1 1 12509.32 13206.00 690.60 o 6 1 1 6468.39 4240.65 183.79 o 7 1 1 10695.83 10114.18 476.05 o 8 1 1 4796.91 6807.84 319.05 o 9 1 1 15815.99 15551.94 787.87 o 10 1 1 2171.35 2406.94 159.94 o 11 1 1 11716.44 11758.19 584.05 o 12 1 1 5489.05 5434.47 295.83 o 13 1 1 5181.74 5483.46 324.01 o 14 1 1 3621.98 3933.80 259.70 o 15 1 1 2940.67 2585.13 173.48 o 16 1 1 590.30 576.26 82.48 o 17 1 1 2368.63 2372.60 191.40 o 18 1 1 1816.12 2060.87 180.02 o 19 1 1 2676.10 2695.97 227.63 o 20 1 1 3977.91 5058.26 656.98 o 21 1 1 1483.26 1291.74 242.51 o 22 1 1 5947.47 5330.57 461.78 o 23 1 1 714.55 587.56 177.23 o -23 2 1 1726.70 1956.10 276.35 o -22 2 1 774.18 569.57 212.53 o -21 2 1 1118.22 882.97 149.02 o -20 2 1 815.65 1090.78 140.04 o -19 2 1 1121.19 1464.19 136.75 o -18 2 1 1334.81 1064.77 124.67 o -17 2 1 2369.34 2288.77 167.22 o -16 2 1 2592.82 2959.41 222.27 o -15 2 1 7849.71 7736.18 487.63 o -14 2 1 11045.04 10135.01 670.46 o -13 2 1 10453.26 9886.46 515.27 o -12 2 1 28286.18 28970.15 1525.71 o -11 2 1 4199.31 4488.65 236.53 o -10 2 1 36779.52 36118.88 1907.95 o -9 2 1 4775.79 5119.44 307.82 o -8 2 1 25518.68 24158.54 1387.07 o -7 2 1 5432.91 5653.98 357.18 o -6 2 1 6121.92 7094.39 408.72 o -5 2 1 16252.62 15712.03 777.35 o -4 2 1 959.82 1241.99 104.01 o -3 2 1 40401.59 40964.29 3060.83 o -2 2 1 18223.57 18050.91 970.02 o -1 2 1 37884.75 34559.71 2199.36 o 0 2 1 14150.10 12975.00 1112.92 o 1 2 1 30952.75 29309.84 2198.43 o 2 2 1 15072.71 14781.02 974.51 o 3 2 1 31739.75 33490.16 2146.48 o 4 2 1 172.63 319.85 86.71 o 5 2 1 13264.19 13188.47 776.37 o 6 2 1 6493.47 7817.12 408.63 o 7 2 1 6647.91 7819.54 400.25 o 8 2 1 28125.66 27095.67 1386.62 o 9 2 1 5695.99 5931.06 307.38 o 10 2 1 35385.84 34828.94 1741.71 o 11 2 1 4043.16 3943.31 213.81 o 12 2 1 26185.13 27447.03 1525.26 o 13 2 1 9418.98 8958.44 514.28 o 14 2 1 12100.29 11612.18 600.28 o 15 2 1 7501.51 7877.40 435.32 o 16 2 1 3326.05 3450.77 219.82 o 17 2 1 2099.93 2164.47 178.35 o 18 2 1 1159.86 982.38 139.13 o 19 2 1 842.82 997.71 216.90 o 20 2 1 897.33 1032.55 166.03 o 21 2 1 1116.20 1121.75 267.73 o 22 2 1 643.64 250.29 165.91 o 23 2 1 1713.47 1249.04 217.06 o -23 3 1 1192.20 887.56 260.60 o -22 3 1 566.22 433.62 163.88 o -21 3 1 2069.26 2122.60 220.46 o -20 3 1 779.16 792.88 172.47 o -19 3 1 4078.79 4401.03 287.22 o -18 3 1 813.64 1064.92 129.46 o -17 3 1 2274.12 2941.65 308.40 o -16 3 1 2826.50 2886.44 230.61 o -15 3 1 1297.76 1512.38 293.31 o -14 3 1 11016.62 11514.49 725.67 o -13 3 1 437.60 566.15 84.26 o -12 3 1 20784.61 20163.47 1187.37 o -11 3 1 2351.95 2685.56 163.62 o -10 3 1 16465.19 16098.74 818.97 o -9 3 1 1608.82 1384.94 109.04 o -8 3 1 5236.37 5145.91 299.81 o -7 3 1 6156.58 5457.58 290.02 o -6 3 1 4107.45 4005.97 249.98 o -5 3 1 30823.12 34761.38 1942.05 o -4 3 1 6973.05 8063.14 423.16 o -3 3 1 17052.91 13834.12 848.75 o -2 3 1 15674.13 14351.54 1036.67 o -1 3 1 43647.86 44155.00 3176.65 o 0 3 1 31513.21 37514.80 3189.21 o 1 3 1 46758.27 47115.66 3176.24 o 2 3 1 16503.04 15198.18 894.26 o 3 3 1 17660.78 14219.96 760.60 o 4 3 1 6914.56 7538.62 422.44 o 5 3 1 33069.39 37281.94 1941.98 o 6 3 1 5420.19 5196.64 251.71 o 7 3 1 5670.01 4988.92 322.78 o 8 3 1 5765.05 5704.51 334.80 o 9 3 1 2458.45 2354.27 126.33 o 10 3 1 14896.74 14002.72 913.57 o 11 3 1 2546.70 2979.92 183.14 o 12 3 1 19588.35 19133.27 1186.16 o 13 3 1 577.46 724.51 120.87 o 14 3 1 11696.24 12108.29 648.84 o 15 3 1 1481.64 1556.49 172.56 o 16 3 1 3430.77 3710.59 205.84 o 17 3 1 1911.22 2025.99 179.23 o 18 3 1 1179.08 1219.59 131.83 o 19 3 1 3959.79 3977.21 441.94 o 20 3 1 648.12 265.96 146.88 o 21 3 1 2063.95 2220.19 464.33 o 22 3 1 456.93 299.58 165.69 o 23 3 1 1350.03 1592.20 213.39 o -23 4 1 897.57 881.44 199.75 o -22 4 1 879.58 442.55 180.14 o -21 4 1 1055.83 884.35 174.41 o -20 4 1 1053.71 1073.20 183.27 o -19 4 1 2458.26 2637.76 337.82 o -18 4 1 1805.16 2248.86 169.70 o -17 4 1 2103.97 2103.77 287.77 o -16 4 1 1446.76 1413.83 143.77 o -15 4 1 953.55 834.68 98.63 o -14 4 1 3471.56 3609.65 225.17 o -13 4 1 3513.90 3609.24 238.36 o -12 4 1 15910.47 15481.33 935.85 o -11 4 1 6315.93 6889.79 433.89 o -10 4 1 32159.81 30962.26 1647.50 o -9 4 1 23002.00 22750.00 1217.71 o -8 4 1 27249.54 25508.49 1363.58 o -7 4 1 20628.60 21465.49 1125.79 o -6 4 1 9299.46 9120.67 533.35 o -5 4 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