# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_I _shelx_title ' Unsorted in P2/n' _shelx_refln_list_code 4 _shelx_F_calc_maximum 275.11 _exptl_crystal_F_000 608.00 _reflns_d_resolution_high 0.7007 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y, -z+1/2' '-x, -y, -z' 'x-1/2, -y, z-1/2' _cell_length_a 5.3664 _cell_length_b 5.3846 _cell_length_c 18.8262 _cell_angle_alpha 90.000 _cell_angle_beta 92.319 _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 36145.64 33283.49 818.71 o 4 0 0 28005.67 27146.29 371.37 o 6 0 0 16885.51 16228.88 406.55 o 0 1 0 139.52 203.45 5.05 o 1 1 0 33726.45 31149.44 420.81 o 2 1 0 670.59 721.21 10.15 o 3 1 0 7852.11 7538.76 75.02 o 4 1 0 2403.43 2400.17 30.55 o 5 1 0 4612.39 4548.99 70.61 o 6 1 0 191.04 182.74 19.48 o 7 1 0 2026.30 1979.86 56.31 o 0 2 0 41021.55 38254.91 519.31 o 1 2 0 50.87 69.67 3.32 o 2 2 0 42764.00 41675.08 467.81 o 3 2 0 1170.68 1176.54 18.57 o 4 2 0 19099.97 18506.30 223.49 o 5 2 0 277.76 314.04 22.28 o 6 2 0 8223.17 7938.82 120.75 o 7 2 0 4.90 18.65 21.85 o 0 3 0 76.65 83.60 6.55 o 1 3 0 17000.27 16762.00 163.19 o 2 3 0 1039.84 993.79 14.04 o 3 3 0 23640.06 23082.67 276.70 o 4 3 0 3.52 8.26 7.47 o 5 3 0 4196.47 4187.27 59.43 o 6 3 0 146.39 156.31 16.24 o 7 3 0 1446.39 1576.21 70.21 o 0 4 0 21751.69 21447.75 295.38 o 1 4 0 4747.26 4660.83 49.20 o 2 4 0 17033.28 16367.79 212.23 o 3 4 0 552.05 572.53 18.13 o 4 4 0 11613.38 11283.50 180.33 o 5 4 0 1011.18 967.15 27.15 o 6 4 0 2917.00 2887.20 63.58 o 0 5 0 2244.14 2157.12 47.61 o 1 5 0 9313.68 9009.04 159.50 o 2 5 0 1883.21 1805.13 38.24 o 3 5 0 10065.47 9790.14 143.49 o 4 5 0 824.97 848.36 25.84 o 5 5 0 2617.51 2637.76 52.10 o 0 6 0 4503.46 4504.58 89.10 o 1 6 0 809.14 796.72 34.15 o 2 6 0 5520.60 5588.60 108.75 o 3 6 0 412.50 404.48 27.48 o 4 6 0 2597.32 2712.23 66.54 o 1 7 0 7148.59 6953.82 134.26 o 2 7 0 2511.62 2445.14 62.82 o -7 0 1 661.87 677.92 48.17 o -5 0 1 3605.32 3523.93 69.21 o -3 0 1 1639.74 1643.10 36.48 o -1 0 1 1811.73 1922.61 27.67 o 1 0 1 242.34 275.36 6.39 o 3 0 1 4268.97 4436.96 64.05 o 5 0 1 445.08 456.75 21.00 o 7 0 1 714.94 750.74 51.63 o -7 1 1 152.20 207.80 24.47 o -6 1 1 1601.71 1634.50 46.25 o -5 1 1 266.76 308.92 22.63 o -4 1 1 6527.17 6580.03 73.75 o -3 1 1 967.64 994.81 13.32 o -2 1 1 2410.56 2446.48 28.16 o -1 1 1 299.83 350.29 6.96 o 0 1 1 1008.22 1018.34 12.13 o 1 1 1 1413.01 1607.03 18.87 o 2 1 1 8717.87 9187.54 98.58 o 3 1 1 317.56 328.05 8.48 o 4 1 1 10.50 23.15 5.79 o 5 1 1 66.96 87.09 13.91 o 6 1 1 1030.71 1086.40 36.59 o 7 1 1 5.42 8.93 20.72 o -7 2 1 2104.14 2052.08 56.43 o -6 2 1 269.30 293.33 18.10 o -5 2 1 2602.87 2607.00 39.90 o -4 2 1 657.87 746.44 33.04 o -3 2 1 2150.36 2220.28 27.91 o -2 2 1 6923.66 7233.73 71.93 o -1 2 1 6114.60 6462.53 64.12 o 0 2 1 33.23 55.64 3.79 o 1 2 1 2647.37 2817.18 32.12 o 2 2 1 1281.40 1392.67 18.40 o 3 2 1 43.10 62.47 6.43 o 4 2 1 791.48 811.86 27.73 o 5 2 1 594.01 637.17 17.62 o 6 2 1 275.26 305.31 19.05 o 7 2 1 612.97 623.58 36.37 o -7 3 1 71.02 81.23 34.04 o -6 3 1 1158.73 1161.11 30.88 o -5 3 1 1050.03 1046.32 35.61 o -4 3 1 2299.00 2298.96 35.53 o -3 3 1 875.57 926.29 25.13 o -2 3 1 2537.45 2573.09 28.69 o -1 3 1 3603.17 3815.45 43.99 o 0 3 1 3773.80 3992.37 41.47 o 1 3 1 2764.65 3028.83 32.61 o 2 3 1 368.10 382.95 14.99 o 3 3 1 60.44 97.96 12.19 o 4 3 1 1221.87 1231.21 23.40 o 5 3 1 691.76 677.24 19.17 o 6 3 1 1213.35 1172.53 30.93 o 7 3 1 258.07 252.22 38.49 o -6 4 1 526.47 482.71 24.81 o -5 4 1 572.87 620.76 22.98 o -4 4 1 1357.42 1404.21 30.77 o -3 4 1 636.31 655.47 27.02 o -2 4 1 917.11 987.75 25.76 o -1 4 1 2840.73 2859.41 32.22 o 0 4 1 685.72 701.18 12.06 o 1 4 1 392.53 418.19 9.93 o 2 4 1 749.87 813.86 17.51 o 3 4 1 540.76 560.07 16.18 o 4 4 1 2138.11 2164.79 40.98 o 5 4 1 788.69 789.23 25.05 o 6 4 1 274.32 332.07 21.21 o -5 5 1 0.27 -12.50 13.91 o -4 5 1 2381.75 2349.96 45.56 o -3 5 1 661.16 660.88 26.55 o -2 5 1 3833.41 3751.59 60.91 o -1 5 1 1116.61 1163.31 19.94 o 0 5 1 955.62 981.54 17.97 o 1 5 1 104.02 153.38 38.42 o 2 5 1 1681.36 1755.46 44.85 o 3 5 1 824.63 831.16 24.63 o 4 5 1 1039.42 1028.05 28.50 o 5 5 1 343.66 335.89 21.09 o -4 6 1 527.69 506.52 25.25 o -3 6 1 212.69 241.82 22.11 o -2 6 1 661.71 711.41 32.56 o -1 6 1 169.06 249.95 19.79 o 0 6 1 1418.81 1489.50 28.83 o 1 6 1 251.11 298.46 22.34 o 2 6 1 358.23 353.24 25.05 o 3 6 1 61.94 65.99 18.55 o 4 6 1 174.18 195.92 33.66 o -2 7 1 301.21 337.37 27.76 o -1 7 1 51.27 104.32 27.76 o 1 7 1 55.37 83.78 21.35 o 2 7 1 653.66 627.11 35.71 o -6 0 2 869.38 937.77 45.49 o -4 0 2 6925.86 6938.26 163.75 o -2 0 2 10142.20 10392.37 143.28 o 2 0 2 8539.92 8804.33 168.79 o 4 0 2 208.24 205.14 12.36 o 6 0 2 508.74 529.24 38.92 o -7 1 2 6298.80 6154.97 124.14 o -6 1 2 63.12 63.47 12.88 o -5 1 2 10959.95 10889.24 135.33 o -4 1 2 487.72 509.45 12.60 o -3 1 2 31824.13 30584.49 294.75 o -2 1 2 297.25 327.96 7.77 o -1 1 2 37152.78 35840.95 642.44 o 0 1 2 186.24 216.01 4.91 o 1 1 2 19177.89 19212.57 227.67 o 2 1 2 4639.22 5167.77 56.75 o 3 1 2 18623.06 18815.84 199.96 o 4 1 2 173.55 179.50 8.72 o 5 1 2 3011.93 3036.77 51.56 o 6 1 2 336.18 380.87 24.81 o 7 1 2 2682.86 2716.56 69.24 o -7 2 2 2.96 -20.62 24.23 o -6 2 2 2088.38 2104.39 42.70 o -5 2 2 378.25 375.11 14.91 o -4 2 2 7506.33 7376.65 93.45 o -3 2 2 265.05 262.33 7.29 o -2 2 2 1345.60 1225.01 15.96 o -1 2 2 349.81 417.60 7.42 o 0 2 2 8188.44 8104.44 79.62 o 1 2 2 146.18 138.99 5.42 o 2 2 2 439.13 389.73 10.98 o 3 2 2 220.58 226.43 9.93 o 4 2 2 160.06 171.97 9.66 o 5 2 2 203.06 238.42 16.93 o 6 2 2 132.47 174.51 13.99 o 7 2 2 0.37 1.46 21.16 o -7 3 2 3713.49 3799.54 119.15 o -6 3 2 272.47 283.62 18.16 o -5 3 2 6088.80 5996.65 92.50 o -4 3 2 884.11 904.76 19.59 o -3 3 2 14587.41 14758.88 159.37 o -2 3 2 1090.67 1062.41 14.76 o -1 3 2 18892.30 19042.03 184.96 o 0 3 2 32.29 40.44 3.77 o 1 3 2 11057.32 11426.11 112.42 o 2 3 2 8.29 7.74 3.83 o 3 3 2 7302.20 7211.38 91.49 o 4 3 2 25.88 81.22 23.19 o 5 3 2 3639.98 3693.60 54.04 o 6 3 2 74.16 70.21 13.32 o -6 4 2 2282.27 2310.26 48.35 o -5 4 2 490.74 532.79 30.16 o -4 4 2 3859.26 3896.75 64.06 o -3 4 2 1039.63 1006.74 26.49 o -2 4 2 7142.68 7045.33 95.80 o -1 4 2 217.30 202.38 7.74 o 0 4 2 6645.31 6520.75 66.74 o 1 4 2 1946.25 1914.26 23.50 o 2 4 2 2245.90 2212.38 33.29 o 3 4 2 3.75 36.48 8.20 o 4 4 2 1895.62 1847.79 32.27 o 5 4 2 10.30 3.11 12.10 o 6 4 2 1260.06 1257.49 39.83 o -5 5 2 2612.73 2720.84 53.32 o -4 5 2 375.85 375.34 19.94 o -3 5 2 1814.13 1843.42 37.26 o -2 5 2 651.21 643.57 19.85 o -1 5 2 5532.43 5610.93 65.64 o 0 5 2 443.91 435.05 12.89 o 1 5 2 1340.19 1362.29 30.14 o 2 5 2 268.74 351.09 26.00 o 3 5 2 1198.36 1233.82 50.97 o 4 5 2 63.86 72.32 17.06 o 5 5 2 559.16 618.16 26.05 o -4 6 2 3151.92 3087.64 58.76 o -3 6 2 478.14 473.84 22.38 o -2 6 2 2346.68 2255.33 54.21 o -1 6 2 1242.57 1166.36 49.02 o 0 6 2 6203.28 6110.04 94.11 o 1 6 2 203.43 226.25 19.75 o 2 6 2 3024.35 2810.30 75.47 o 3 6 2 6.11 -15.31 16.81 o 4 6 2 1204.60 1187.82 61.52 o -2 7 2 953.22 903.39 38.97 o -1 7 2 464.03 573.74 45.27 o 1 7 2 1388.36 1477.76 91.50 o 2 7 2 72.42 60.27 21.95 o -7 0 3 3514.32 3517.44 112.73 o -5 0 3 5254.18 5178.62 227.40 o -3 0 3 9401.26 9429.71 153.35 o -1 0 3 10766.17 10672.46 155.97 o 1 0 3 16236.50 15548.48 504.08 o 3 0 3 16046.79 15894.18 218.44 o 5 0 3 14546.30 14564.17 363.82 o 7 0 3 3097.70 3340.72 113.08 o -7 1 3 473.12 449.18 30.52 o -6 1 3 4359.74 4340.70 71.21 o -5 1 3 157.11 135.73 11.05 o -4 1 3 7776.53 7649.64 85.19 o -3 1 3 19.29 29.21 4.22 o -2 1 3 26937.61 26324.49 253.48 o -1 1 3 288.91 343.55 5.85 o 0 1 3 12611.16 12329.04 167.78 o 1 1 3 280.50 320.70 6.28 o 2 1 3 24576.40 23957.84 283.98 o 3 1 3 432.21 462.25 9.89 o 4 1 3 18777.66 18059.09 217.67 o 5 1 3 1071.98 1016.39 38.37 o 6 1 3 6672.26 6593.30 168.84 o 7 1 3 89.79 53.21 22.78 o -7 2 3 3655.08 3596.53 79.85 o -6 2 3 48.85 79.96 13.94 o -5 2 3 7627.87 7282.72 94.27 o -4 2 3 886.70 903.04 16.07 o -3 2 3 7162.59 7139.48 78.52 o -2 2 3 425.08 477.90 8.47 o -1 2 3 48201.52 45717.71 438.93 o 0 2 3 1401.96 1549.41 17.46 o 1 2 3 12393.52 12191.84 131.44 o 2 2 3 1493.62 1615.74 39.11 o 3 2 3 18848.07 18136.47 218.11 o 4 2 3 0.38 7.92 6.86 o 5 2 3 13226.75 12970.31 161.12 o 6 2 3 4.27 6.77 12.93 o 7 2 3 4569.82 4481.75 99.81 o -7 3 3 647.12 575.57 53.54 o -6 3 3 2274.86 2285.45 45.83 o -5 3 3 2543.31 2416.74 47.21 o -4 3 3 4196.28 4161.55 98.68 o -3 3 3 599.50 671.31 13.89 o -2 3 3 5673.13 5580.73 57.38 o -1 3 3 4414.64 4585.52 47.41 o 0 3 3 8554.53 8519.94 84.66 o 1 3 3 4965.13 5173.48 52.98 o 2 3 3 11896.81 11644.03 202.18 o 3 3 3 4035.47 4017.55 56.72 o 4 3 3 4886.82 4852.99 65.71 o 5 3 3 937.56 929.94 22.29 o 6 3 3 6449.26 6289.21 100.91 o -6 4 3 111.68 103.19 17.26 o -5 4 3 6118.80 6097.82 96.05 o -4 4 3 286.57 306.23 16.52 o -3 4 3 5771.06 5737.28 87.03 o -2 4 3 2012.31 2029.58 29.13 o -1 4 3 5122.95 5100.00 58.90 o 0 4 3 792.59 874.24 13.66 o 1 4 3 22064.21 21864.15 213.00 o 2 4 3 231.65 251.52 11.11 o 3 4 3 6201.14 6274.27 100.12 o 4 4 3 27.53 24.30 9.37 o 5 4 3 6678.69 6751.32 104.92 o 6 4 3 3.29 -1.15 15.47 o -5 5 3 383.33 381.55 22.67 o -4 5 3 4414.74 4345.66 72.62 o -3 5 3 2944.45 2822.20 50.15 o -2 5 3 2656.51 2678.65 53.23 o -1 5 3 735.95 755.76 16.25 o 0 5 3 5510.52 5399.44 63.56 o 1 5 3 1895.23 1898.83 36.45 o 2 5 3 8617.32 8200.09 187.14 o 3 5 3 3114.48 3037.63 52.93 o 4 5 3 2849.75 2895.39 53.09 o 5 5 3 2233.46 2241.32 47.19 o -4 6 3 3.41 -0.57 15.42 o -3 6 3 3970.00 3983.05 68.53 o -2 6 3 18.89 13.19 11.79 o -1 6 3 5182.00 5070.14 122.23 o 0 6 3 4.73 17.60 11.50 o 1 6 3 5107.37 5108.25 100.82 o 2 6 3 4.26 7.28 15.74 o 3 6 3 5794.41 5688.46 274.23 o 4 6 3 400.44 420.20 30.52 o -2 7 3 1721.71 1692.31 50.74 o -1 7 3 380.59 373.07 39.62 o 1 7 3 999.48 961.45 39.13 o 2 7 3 1682.47 1775.95 122.37 o -6 0 4 766.28 807.83 29.59 o -4 0 4 1148.93 1235.52 24.05 o -2 0 4 2115.55 2228.70 34.00 o 0 0 4 691.41 755.17 13.08 o 4 0 4 122.80 139.29 14.25 o 6 0 4 115.45 164.08 28.96 o -7 1 4 178.85 187.47 23.42 o -6 1 4 0.89 35.07 17.01 o -5 1 4 815.46 841.97 16.79 o -4 1 4 3044.29 3001.97 33.67 o -3 1 4 6643.44 6921.58 69.69 o -2 1 4 3453.19 3859.62 50.55 o -1 1 4 11266.98 11940.24 129.22 o 0 1 4 363.42 407.40 6.44 o 1 1 4 15881.86 16828.04 195.41 o 2 1 4 4584.79 4970.00 55.29 o 3 1 4 4544.28 4832.28 50.04 o 4 1 4 872.27 847.20 17.59 o 5 1 4 3199.80 3250.19 55.10 o 6 1 4 1.76 10.08 17.18 o 7 1 4 917.24 972.92 59.79 o -7 2 4 417.87 382.79 27.87 o -6 2 4 123.86 140.54 14.95 o -5 2 4 223.51 289.46 17.75 o -4 2 4 421.81 464.95 12.23 o -3 2 4 258.61 280.08 8.36 o -2 2 4 3.76 35.86 6.82 o -1 2 4 1855.53 2041.18 27.73 o 1 2 4 2995.98 3250.65 58.67 o 2 2 4 1065.75 1117.44 18.63 o 3 2 4 210.01 221.80 10.66 o 4 2 4 77.11 99.20 8.47 o 5 2 4 332.49 411.81 24.91 o 6 2 4 270.03 297.22 24.19 o 7 2 4 135.85 139.00 40.97 o -6 3 4 18.38 5.79 13.44 o -5 3 4 1041.55 1051.34 27.19 o -4 3 4 66.56 149.21 24.13 o -3 3 4 2621.17 2650.80 38.02 o -2 3 4 15.58 22.56 4.55 o -1 3 4 591.73 635.37 10.56 o 0 3 4 806.14 859.14 12.45 o 1 3 4 10625.35 11048.98 108.96 o 2 3 4 1408.54 1474.87 24.14 o 3 3 4 1765.37 1834.71 29.42 o 4 3 4 1.37 22.21 8.31 o 5 3 4 294.40 304.94 15.13 o 6 3 4 366.05 364.37 28.32 o -6 4 4 33.63 51.07 16.66 o -5 4 4 55.59 69.02 13.72 o -4 4 4 16.61 16.31 10.45 o -3 4 4 115.33 170.30 17.93 o -2 4 4 545.05 566.10 15.27 o -1 4 4 503.02 485.21 12.04 o 0 4 4 1214.28 1273.99 19.78 o 1 4 4 225.44 227.33 9.22 o 2 4 4 300.55 303.21 12.07 o 3 4 4 4.89 40.22 13.54 o 4 4 4 290.28 330.01 15.20 o 5 4 4 143.24 161.46 14.07 o 6 4 4 2.36 18.99 16.44 o -5 5 4 1.46 20.87 15.25 o -4 5 4 17.20 22.37 12.73 o -3 5 4 6.44 17.29 14.80 o -1 5 4 716.99 792.77 16.98 o 0 5 4 217.95 254.97 10.92 o 1 5 4 211.45 244.09 14.11 o 2 5 4 204.53 265.00 21.89 o 3 5 4 454.30 446.33 24.97 o 4 5 4 106.70 126.95 14.82 o 5 5 4 31.81 22.97 20.60 o -4 6 4 287.41 293.48 20.72 o -3 6 4 1.26 -3.52 13.07 o -2 6 4 933.68 912.30 26.64 o -1 6 4 1415.55 1466.90 44.61 o 0 6 4 795.25 825.77 25.09 o 1 6 4 11.54 19.94 15.17 o 2 6 4 821.19 804.52 34.36 o 3 6 4 1278.97 1195.30 40.95 o 4 6 4 486.99 475.68 32.34 o -2 7 4 50.36 42.78 21.40 o -1 7 4 46.94 41.04 26.20 o 1 7 4 10.83 10.89 20.35 o 2 7 4 0.38 20.58 21.63 o -7 0 5 954.79 971.75 52.97 o -5 0 5 7492.65 7170.66 174.57 o -3 0 5 7200.71 7272.22 104.62 o -1 0 5 20492.77 20176.68 310.95 o 1 0 5 29245.53 29075.29 396.01 o 3 0 5 13673.87 13575.32 224.61 o 5 0 5 8550.13 8468.69 222.06 o 7 0 5 3642.09 3583.05 120.71 o -7 1 5 61.07 48.91 20.16 o -6 1 5 2231.14 2216.31 42.92 o -5 1 5 0.50 3.73 6.72 o -4 1 5 9952.45 9812.48 98.45 o -3 1 5 1049.61 1120.11 16.99 o -2 1 5 18704.85 18758.63 181.90 o -1 1 5 716.74 825.03 10.69 o 0 1 5 24841.04 23970.94 254.18 o 1 1 5 648.73 768.57 10.26 o 2 1 5 37791.14 36770.53 388.98 o 3 1 5 83.93 113.70 5.76 o 4 1 5 13467.36 12870.50 157.59 o 5 1 5 689.90 741.13 24.69 o 6 1 5 5373.02 5588.58 113.64 o 7 1 5 1.71 20.01 23.03 o -7 2 5 965.39 1000.58 40.09 o -6 2 5 565.81 550.91 22.38 o -5 2 5 5542.59 5389.26 73.58 o -4 2 5 1268.17 1291.35 20.43 o -3 2 5 10621.79 10440.33 103.86 o -2 2 5 398.00 410.19 8.56 o -1 2 5 12893.09 12758.23 136.67 o 0 2 5 13663.22 14315.51 153.14 o 1 2 5 45506.24 43861.49 421.52 o 2 2 5 2028.04 2142.80 30.77 o 3 2 5 14374.72 14165.67 172.18 o 4 2 5 1072.87 1116.38 21.74 o 5 2 5 9220.94 8915.59 120.55 o 6 2 5 1424.08 1466.52 46.23 o 7 2 5 2481.51 2527.33 102.84 o -6 3 5 3424.34 3399.45 61.17 o -5 3 5 401.69 396.06 25.49 o -4 3 5 3179.04 3151.26 87.63 o -3 3 5 234.57 285.27 12.01 o -2 3 5 15576.54 15401.13 184.15 o -1 3 5 113.72 114.34 6.10 o 0 3 5 13473.41 13204.74 129.58 o 1 3 5 197.94 195.69 6.95 o 2 3 5 17355.86 17529.34 326.58 o 3 3 5 475.01 551.18 15.59 o 4 3 5 8935.32 8902.01 113.43 o 5 3 5 207.44 258.28 14.60 o 6 3 5 3711.26 3801.86 68.78 o -6 4 5 848.10 833.75 29.93 o -5 4 5 1559.16 1611.40 36.72 o -4 4 5 1109.33 1108.01 27.83 o -3 4 5 1978.17 1953.74 37.00 o -2 4 5 2745.42 2788.03 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