# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_I _shelx_title ' 01SOT096 in P2(1)2(1)2(1)' _shelx_refln_list_code 4 _shelx_F_calc_maximum 184.70 _exptl_crystal_F_000 704.00 _reflns_d_resolution_high 0.7729 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 7.7184 _cell_length_b 7.8674 _cell_length_c 25.3736 _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 3908.67 3796.58 229.19 o 6 0 0 1424.79 1539.64 117.75 o 1 1 0 1526.71 1495.18 71.07 o 3 1 0 40.38 56.27 16.09 o 4 1 0 94.00 79.07 15.28 o 5 1 0 4694.44 5208.34 259.32 o 7 1 0 85.17 84.41 26.08 o 8 1 0 10.13 -27.61 24.90 o 0 2 0 34114.55 38767.41 1021.46 o 1 2 0 46.90 27.04 15.47 o 2 2 0 236.57 286.02 25.25 o 3 2 0 5.13 3.60 14.32 o 4 2 0 1958.18 2163.18 135.45 o 5 2 0 347.09 314.86 29.35 o 7 2 0 9.49 70.72 27.25 o 8 2 0 48.88 46.05 37.90 o 1 3 0 644.13 693.39 19.65 o 2 3 0 10.29 13.37 14.25 o 3 3 0 5.73 59.93 21.52 o 4 3 0 14.74 25.19 24.31 o 6 3 0 27.34 -4.55 33.56 o 7 3 0 56.91 130.82 36.43 o 0 4 0 1067.75 1098.09 49.15 o 1 4 0 194.84 192.87 19.71 o 2 4 0 16.17 45.63 20.09 o 3 4 0 24.72 35.00 15.38 o 6 4 0 246.69 226.18 38.15 o 1 5 0 922.98 1027.49 55.43 o 2 5 0 2.10 -26.80 20.56 o 3 5 0 6.49 18.65 25.78 o 4 5 0 95.41 124.90 21.82 o 5 5 0 95.14 109.09 33.13 o 1 6 0 388.37 382.99 37.00 o 2 6 0 2.45 2.64 22.91 o 4 6 0 123.93 125.56 34.61 o 0 8 0 50.72 19.68 21.52 o 2 8 0 1.48 60.59 28.64 o 0 10 0 2.46 6.46 22.69 o 2 0 1 14903.47 16903.25 512.13 o 3 0 1 130.99 139.68 8.96 o 4 0 1 1151.74 1144.13 59.05 o 5 0 1 9.79 29.06 25.59 o 6 0 1 1394.84 1572.38 97.04 o 7 0 1 19.67 37.23 20.42 o 8 0 1 344.74 248.59 37.87 o -7 1 1 359.12 348.86 41.66 o -6 1 1 140.75 162.25 24.54 o -5 1 1 248.86 274.24 42.90 o -4 1 1 276.71 280.41 18.23 o -3 1 1 5494.52 5618.66 256.15 o -2 1 1 100.79 117.05 14.48 o -1 1 1 9413.21 9994.10 261.78 o 1 1 1 10790.12 11545.58 570.85 o 3 1 1 5672.31 6216.83 322.68 o 4 1 1 292.89 326.28 23.10 o 7 1 1 407.87 443.54 38.03 o 8 1 1 4.03 55.36 19.21 o 9 1 1 22.57 38.63 27.17 o -7 2 1 119.90 149.50 20.88 o -6 2 1 375.66 459.88 41.78 o -4 2 1 1366.31 1482.29 85.22 o -3 2 1 333.50 376.27 31.73 o -2 2 1 7872.31 8585.17 382.19 o -1 2 1 2560.03 2173.10 94.11 o 0 2 1 1501.66 1447.66 35.30 o 1 2 1 2475.92 2041.05 88.73 o 3 2 1 400.78 424.99 34.47 o 4 2 1 1341.91 1517.79 61.75 o 5 2 1 74.14 33.50 21.75 o 6 2 1 473.04 545.47 52.36 o -5 3 1 109.07 140.70 27.33 o -4 3 1 19.83 28.62 23.80 o -1 3 1 2524.44 2829.17 91.09 o 0 3 1 117.55 99.35 4.45 o 2 3 1 208.73 205.43 14.52 o 3 3 1 1881.57 2120.12 118.83 o 5 3 1 112.48 201.87 50.26 o 6 3 1 6.21 29.96 28.13 o 7 3 1 277.79 311.75 51.42 o -4 4 1 56.63 62.00 24.24 o -3 4 1 259.62 289.53 29.86 o -2 4 1 1239.15 1265.61 85.83 o -1 4 1 245.73 221.04 14.51 o 0 4 1 3316.46 3851.30 101.68 o 1 4 1 287.47 282.58 16.06 o 2 4 1 878.71 947.98 62.61 o 4 4 1 65.70 138.25 26.96 o 5 4 1 72.95 83.11 33.86 o -1 5 1 228.36 220.02 14.63 o 0 5 1 76.13 96.67 14.65 o 1 5 1 228.81 222.02 10.51 o 2 5 1 4.58 39.29 20.56 o 3 5 1 169.33 179.40 26.97 o 5 5 1 88.05 87.42 34.60 o -7 6 1 1.38 17.70 33.63 o -3 6 1 23.75 -6.32 24.31 o -1 6 1 155.59 146.44 24.64 o 1 6 1 170.99 217.47 26.97 o 2 6 1 141.89 147.19 25.20 o 3 6 1 18.89 4.16 25.30 o 4 6 1 115.17 164.28 35.49 o 7 6 1 1.82 44.28 28.35 o -3 7 1 143.04 134.15 24.09 o -2 7 1 36.27 27.68 20.04 o -1 7 1 234.38 247.04 21.28 o 0 7 1 6.87 7.20 20.64 o 1 7 1 218.17 160.54 17.64 o 2 7 1 34.89 -10.80 30.55 o -1 8 1 22.47 43.52 18.81 o 0 8 1 5.23 17.76 15.11 o 2 8 1 0.96 -6.98 28.71 o -1 9 1 23.36 23.43 27.61 o 0 9 1 8.57 27.32 24.82 o 2 9 1 14.36 -3.38 34.59 o 1 0 2 981.39 862.08 38.95 o 2 0 2 4763.32 5126.32 149.61 o 3 0 2 2285.05 2340.29 86.57 o 4 0 2 2536.58 2995.46 164.93 o 6 0 2 648.09 734.44 66.62 o 7 0 2 26.57 59.86 29.63 o 8 0 2 16.67 22.21 15.78 o -8 1 2 13.70 46.63 30.48 o -7 1 2 21.45 27.47 12.15 o -6 1 2 702.14 756.58 47.37 o -5 1 2 844.43 984.96 46.64 o -3 1 2 3016.21 3114.10 92.77 o -2 1 2 704.08 681.22 42.49 o -1 1 2 5907.87 6612.05 410.47 o 0 1 2 3706.33 3480.40 263.87 o 1 1 2 5838.79 6150.47 234.34 o 2 1 2 746.78 734.58 31.40 o 4 1 2 257.46 288.26 14.23 o 5 1 2 712.16 722.76 46.37 o 6 1 2 714.37 662.05 62.44 o 7 1 2 15.03 19.83 23.46 o 9 1 2 27.74 31.87 20.64 o -7 2 2 89.35 109.53 28.43 o -5 2 2 58.24 69.42 21.67 o -3 2 2 171.44 186.10 18.01 o -2 2 2 2297.91 2515.58 95.62 o -1 2 2 2644.19 2741.78 101.64 o 0 2 2 2258.42 2519.71 108.94 o 1 2 2 2779.58 2882.03 192.16 o 3 2 2 133.38 181.57 19.11 o 4 2 2 1163.45 1307.64 47.77 o 5 2 2 86.73 85.08 23.58 o 6 2 2 428.48 564.60 49.51 o 7 2 2 77.96 69.12 38.68 o -6 3 2 117.05 98.82 30.86 o -4 3 2 39.77 40.69 23.50 o -2 3 2 477.01 490.15 29.99 o -1 3 2 2704.07 2894.61 83.31 o 0 3 2 153.97 141.99 5.53 o 2 3 2 444.22 482.13 23.13 o 4 3 2 54.65 51.86 23.29 o 5 3 2 1382.90 1395.17 84.19 o 6 3 2 126.01 153.88 22.47 o -6 4 2 140.81 150.41 31.30 o -5 4 2 37.30 28.72 30.48 o -2 4 2 66.33 76.33 20.20 o -1 4 2 154.96 166.14 12.42 o 0 4 2 830.67 754.66 22.47 o 1 4 2 167.50 170.55 11.12 o 2 4 2 109.73 153.07 23.22 o 4 4 2 411.97 409.49 42.09 o 6 4 2 181.66 271.39 41.67 o -6 5 2 11.89 -17.04 33.12 o -5 5 2 173.12 174.46 39.32 o -4 5 2 25.66 1.76 28.57 o -1 5 2 131.58 113.05 8.68 o 0 5 2 341.31 369.96 19.11 o 1 5 2 130.07 111.68 9.18 o 2 5 2 349.66 365.09 29.02 o 3 5 2 43.06 85.64 27.10 o 4 5 2 24.31 70.80 27.25 o 5 5 2 142.22 191.48 33.07 o -4 6 2 203.98 174.85 30.21 o -3 6 2 38.97 15.35 28.87 o -1 6 2 51.36 31.29 22.33 o 0 6 2 14.19 -4.41 16.82 o 2 6 2 572.45 656.92 33.98 o 3 6 2 31.23 16.75 24.68 o 4 6 2 168.66 206.12 22.60 o -2 7 2 24.31 42.30 23.43 o -1 7 2 16.52 31.16 28.46 o 0 7 2 93.08 69.94 12.75 o 1 7 2 14.02 47.44 17.63 o 3 7 2 30.37 7.86 33.05 o -1 8 2 9.96 -10.80 27.03 o 0 8 2 3.97 1.76 21.52 o 2 8 2 30.01 13.51 35.03 o -1 9 2 1.30 45.68 34.59 o 0 9 2 4.66 -11.09 23.94 o 1 9 2 1.27 36.61 37.01 o -1 10 2 1.22 -20.86 32.09 o 1 0 3 14.49 21.14 2.98 o 2 0 3 25424.79 29809.88 1226.91 o 3 0 3 3907.70 4300.29 162.56 o 4 0 3 3573.95 4222.08 114.53 o 5 0 3 143.51 164.51 23.77 o 6 0 3 29.23 60.30 29.34 o 7 0 3 8.92 16.64 11.39 o 8 0 3 53.79 10.43 23.50 o -8 1 3 43.37 19.39 24.68 o -7 1 3 273.67 249.75 21.54 o -6 1 3 43.45 27.97 24.50 o -5 1 3 177.00 195.38 16.67 o -4 1 3 305.22 272.24 25.31 o -3 1 3 2897.66 2935.80 146.99 o -2 1 3 6426.37 7024.64 432.01 o 0 1 3 11838.13 12177.47 485.06 o 2 1 3 6761.98 7331.85 521.50 o 3 1 3 3155.61 3452.04 164.98 o 4 1 3 293.78 313.22 16.10 o 7 1 3 314.04 279.77 33.90 o 8 1 3 49.60 46.79 25.19 o -5 2 3 243.16 217.81 25.00 o -3 2 3 472.52 516.92 33.75 o -2 2 3 2119.84 2189.29 149.07 o -1 2 3 81.00 85.92 7.79 o 0 2 3 1138.81 1135.67 58.89 o 1 2 3 37.90 51.40 4.71 o 2 2 3 2556.01 2666.55 183.43 o 4 2 3 112.58 168.94 24.10 o 6 2 3 74.26 137.00 25.27 o 7 2 3 63.41 19.69 25.05 o -6 3 3 15.99 28.93 15.64 o -3 3 3 1854.45 2246.60 90.93 o -1 3 3 1277.94 1249.86 82.74 o 0 3 3 1360.67 1317.13 42.87 o 1 3 3 1777.64 1976.73 67.72 o 2 3 3 30.15 41.79 16.01 o 4 3 3 320.71 429.61 36.63 o 5 3 3 213.12 280.70 18.86 o 6 3 3 21.35 -19.02 28.06 o -6 4 3 11.86 16.23 28.86 o -5 4 3 18.59 58.53 28.86 o -2 4 3 2335.43 2481.72 143.33 o -1 4 3 264.16 254.67 24.20 o 0 4 3 481.48 542.66 14.29 o 1 4 3 200.33 213.39 20.88 o 2 4 3 2194.20 2155.75 98.13 o 3 4 3 12.33 25.65 14.68 o 4 4 3 336.52 376.12 25.78 o 5 4 3 19.65 -2.72 30.18 o 7 4 3 12.46 55.89 37.89 o -4 5 3 63.47 15.43 29.09 o -3 5 3 712.65 701.94 35.72 o -2 5 3 37.42 24.09 14.20 o -1 5 3 62.80 48.16 9.24 o 0 5 3 26.88 73.23 16.97 o 1 5 3 95.64 91.54 8.53 o 3 5 3 761.99 685.04 60.65 o 4 5 3 63.70 19.69 31.29 o 5 5 3 102.59 79.56 29.53 o -4 6 3 5.08 -16.98 23.22 o -1 6 3 111.12 107.67 13.08 o 0 6 3 3.81 20.08 9.84 o 1 6 3 98.99 96.52 11.80 o 2 6 3 372.71 279.07 29.94 o -1 7 3 136.08 131.72 17.97 o 0 7 3 12.15 13.20 24.93 o 1 7 3 117.85 134.53 22.26 o 3 7 3 1.57 -5.43 34.37 o -2 8 3 7.05 10.91 22.28 o -1 8 3 19.26 -27.83 26.15 o 0 8 3 0.07 -7.86 21.88 o 1 8 3 19.69 15.64 18.29 o 2 8 3 6.49 -17.85 27.98 o -1 9 3 15.50 40.10 22.25 o 0 9 3 14.39 -22.01 16.87 o 0 10 3 6.16 -24.90 22.55 o 0 0 4 73.45 74.88 9.41 o 1 0 4 6278.11 5835.53 258.46 o 2 0 4 4978.75 5138.23 177.95 o 4 0 4 2623.49 2851.01 185.55 o 5 0 4 85.19 87.70 11.30 o 6 0 4 336.33 382.65 20.65 o 7 0 4 7.38 25.25 13.72 o 8 0 4 62.12 80.06 24.02 o 9 0 4 22.36 31.65 22.84 o -9 1 4 16.29 -4.41 22.03 o -8 1 4 24.96 22.40 30.48 o -6 1 4 19.75 5.36 19.68 o -4 1 4 1374.61 1338.77 68.44 o -3 1 4 240.47 285.62 23.10 o -2 1 4 2751.56 2578.48 102.39 o -1 1 4 16186.33 11530.64 552.87 o 0 1 4 143.55 168.65 10.97 o 2 1 4 2517.23 2719.71 89.55 o 3 1 4 344.79 362.29 28.06 o 4 1 4 1410.54 1459.38 70.97 o 5 1 4 853.48 952.70 59.08 o 6 1 4 5.64 -0.76 12.22 o 7 1 4 19.37 40.69 22.62 o 8 1 4 27.30 42.52 28.35 o -8 2 4 4.04 13.66 39.22 o -7 2 4 112.13 117.26 20.66 o -4 2 4 922.45 965.97 37.55 o -3 2 4 1242.94 1252.93 70.45 o -2 2 4 569.35 558.16 35.42 o 3 2 4 1337.62 1241.45 72.94 o 5 2 4 278.18 248.85 29.71 o -7 3 4 50.07 117.46 40.03 o -4 3 4 193.41 209.12 15.23 o -3 3 4 1068.45 1132.00 48.89 o -2 3 4 999.03 980.68 52.95 o 0 3 4 2361.02 2420.61 132.83 o 1 3 4 4733.19 4697.55 276.12 o 2 3 4 993.53 1012.61 41.13 o 3 3 4 1061.38 1087.82 54.11 o 4 3 4 188.63 196.79 24.63 o 6 3 4 29.02 -8.08 26.07 o -5 4 4 44.82 12.85 26.59 o -4 4 4 449.96 454.15 26.21 o -3 4 4 17.65 9.77 15.06 o -1 4 4 150.42 176.66 10.06 o 0 4 4 943.22 976.66 28.03 o 1 4 4 195.01 197.18 11.78 o 3 4 4 30.97 39.96 14.18 o 4 4 4 319.50 338.91 26.55 o 5 4 4 36.45 70.14 27.91 o 6 4 4 64.07 27.03 31.51 o -3 5 4 221.04 271.94 24.59 o -1 5 4 489.12 460.27 27.69 o 0 5 4 75.71 90.51 19.76 o 1 5 4 535.04 465.65 48.60 o 2 5 4 40.57 33.36 22.66 o 4 5 4 33.49 43.11 28.13 o 5 5 4 167.75 129.77 37.77 o 6 5 4 14.00 24.97 33.05 o -3 6 4 13.80 -7.86 28.94 o -1 6 4 30.38 29.88 10.64 o 0 6 4 449.90 423.50 18.38 o 1 6 4 26.86 28.69 9.72 o 2 6 4 205.76 199.92 17.15 o 3 6 4 15.91 -27.54 19.65 o 4 6 4 62.62 70.30 32.54 o -4 7 4 17.12 18.14 36.21 o -3 7 4 4.05 13.81 30.18 o -2 7 4 9.94 15.79 26.36 o -1 7 4 12.12 18.58 16.01 o 0 7 4 84.98 69.14 23.94 o 1 7 4 6.59 4.94 9.58 o 2 7 4 12.21 6.86 17.71 o -3 8 4 32.15 50.60 35.47 o -1 8 4 8.93 4.92 17.18 o 0 8 4 6.62 -14.46 11.48 o 1 8 4 7.56 54.79 18.07 o 0 9 4 11.69 -41.97 27.98 o 0 10 4 0.15 -19.68 28.27 o 1 0 5 21.14 29.53 7.20 o 3 0 5 1732.13 1867.58 67.22 o 4 0 5 1257.19 1298.75 86.15 o 5 0 5 101.51 96.97 9.66 o 6 0 5 489.41 539.02 54.61 o 7 0 5 1.90 6.77 16.41 o -9 1 5 20.06 -1.76 28.79 o -7 1 5 251.44 249.85 29.40 o -5 1 5 11.86 3.53 12.26 o -4 1 5 629.33 645.05 48.58 o -3 1 5 2161.05 2095.05 83.15 o -2 1 5 1657.32 1580.50 65.46 o 0 1 5 596.46 609.78 29.04 o 1 1 5 5768.04 6020.69 236.99 o 3 1 5 2458.29 2500.46 63.82 o 4 1 5 616.65 587.21 31.62 o 5 1 5 8.12 17.68 10.06 o 6 1 5 64.77 49.20 14.93 o 7 1 5 220.10 213.66 42.04 o 8 1 5 14.39 -12.26 26.29 o -6 2 5 770.21 828.06 59.83 o -5 2 5 3.19 5.94 17.15 o -4 2 5 702.67 777.35 56.63 o -1 2 5 350.10 378.92 21.44 o 0 2 5 171.39 172.02 7.54 o 1 2 5 362.22 382.66 13.63 o 2 2 5 3223.63 2855.60 359.93 o 3 2 5 258.70 267.53 13.19 o 4 2 5 824.75 947.68 77.40 o 6 2 5 711.49 712.86 86.73 o 7 2 5 19.03 68.59 27.61 o -6 3 5 16.37 41.57 31.43 o -5 3 5 26.40 -1.76 23.94 o -3 3 5 1822.07 1909.91 97.85 o 0 3 5 74.14 68.33 10.15 o 1 3 5 2958.70 3087.23 107.70 o 2 3 5 1315.58 1407.49 53.09 o 3 3 5 1908.34 1979.52 95.74 o 5 3 5 43.15 48.55 24.24 o -6 4 5 284.93 259.00 47.57 o -5 4 5 150.92 186.57 32.77 o -3 4 5 555.58 595.19 59.44 o -1 4 5 542.16 599.79 41.71 o 0 4 5 159.39 178.90 13.24 o 3 4 5 534.06 577.06 34.69 o 4 4 5 206.94 281.32 33.37 o 5 4 5 143.02 144.17 31.01 o -3 5 5 241.92 226.61 26.94 o -2 5 5 152.19 172.27 25.35 o -1 5 5 508.59 584.04 31.73 o 0 5 5 106.40 112.51 8.55 o 1 5 5 494.02 545.74 26.30 o 3 5 5 196.86 156.85 17.64 o 4 5 5 114.43 130.49 28.51 o -5 6 5 61.71 69.19 35.92 o -3 6 5 8.72 6.24 23.21 o -2 6 5 58.43 82.05 25.34 o -1 6 5 21.00 37.86 14.96 o 0 6 5 353.88 362.58 13.89 o 3 6 5 3.82 -6.10 29.74 o -1 7 5 207.65 171.57 13.83 o 0 7 5 86.29 96.62 17.65 o 1 7 5 234.88 220.81 24.18 o 2 7 5 109.25 114.24 29.97 o 3 7 5 8.92 -3.45 28.27 o 4 7 5 17.83 33.49 35.25 o 0 8 5 12.95 36.13 46.78 o 1 8 5 23.57 13.22 26.44 o 3 8 5 1.95 27.69 30.18 o -1 9 5 24.58 56.99 27.39 o 0 9 5 15.19 16.67 22.18 o 1 9 5 26.52 17.25 15.89 o 2 0 6 301.81 287.35 12.49 o 3 0 6 49.72 50.30 7.24 o 4 0 6 5810.40 6021.56 349.27 o 5 0 6 560.65 515.31 34.54 o 6 0 6 441.36 392.18 20.92 o 7 0 6 12.39 32.31 21.52 o -7 1 6 131.73 138.94 25.50 o -6 1 6 143.56 105.23 21.46 o -5 1 6 1575.28 1699.81 99.48 o -4 1 6 656.35 702.38 45.93 o -2 1 6 59.59 61.74 6.17 o 0 1 6 7431.07 5842.12 361.83 o 1 1 6 3065.25 2567.08 232.53 o 2 1 6 24.06 27.61 5.76 o 3 1 6 308.01 325.43 19.32 o 4 1 6 871.16 936.98 38.56 o 5 1 6 1650.99 1678.92 154.35 o 6 1 6 184.85 189.40 27.05 o -6 2 6 215.43 229.21 27.89 o -4 2 6 2920.77 3255.24 109.23 o -3 2 6 148.65 165.18 18.74 o -2 2 6 1603.91 1245.14 87.69 o -1 2 6 2935.06 2634.25 97.94 o 1 2 6 2626.02 2675.67 171.63 o 2 2 6 1892.08 2040.29 104.95 o 3 2 6 116.37 104.59 15.77 o 5 2 6 627.22 717.48 36.56 o 6 2 6 249.30 287.59 33.45 o 7 2 6 1.59 -8.15 28.86 o -8 3 6 9.91 21.37 45.46 o -7 3 6 74.82 27.91 35.33 o -5 3 6 298.67 287.16 32.43 o -4 3 6 16.85 -10.10 15.50 o -3 3 6 568.52 641.78 25.11 o -2 3 6 897.67 1074.12 51.71 o -1 3 6 1816.23 1864.25 68.06 o 1 3 6 1818.57 1686.99 60.29 o 3 3 6 419.95 454.67 31.80 o 5 3 6 299.55 280.31 24.49 o 7 3 6 86.39 68.83 33.13 o -5 4 6 377.25 458.97 46.34 o -4 4 6 505.48 503.49 40.78 o -3 4 6 45.51 59.13 14.98 o -2 4 6 238.54 263.28 20.51 o -1 4 6 1781.65 1877.88 83.73 o 0 4 6 3612.92 3746.78 156.60 o 1 4 6 1712.15 1903.03 93.99 o 2 4 6 299.26 328.45 28.84 o 3 4 6 50.74 44.40 25.45 o 4 4 6 452.01 447.65 47.98 o -5 5 6 132.25 154.88 37.25 o 0 5 6 440.07 520.89 20.76 o 1 5 6 173.47 134.58 23.52 o 2 5 6 65.16 71.87 15.86 o 3 5 6 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