# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_I _shelx_title ' fi1 in P2(1)2(1)2(1)' _shelx_refln_list_code 4 _shelx_F_calc_maximum 310.20 _exptl_crystal_F_000 732.00 _reflns_d_resolution_high 0.7797 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 7.0596 _cell_length_b 9.1575 _cell_length_c 22.6310 _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 0 294.51 362.48 37.02 o 4 0 0 26269.55 25252.95 377.59 o 6 0 0 17046.39 17012.65 397.28 o 8 0 0 165.31 158.25 114.68 o 1 1 0 2717.39 2552.44 33.96 o 2 1 0 1193.78 1327.93 27.51 o 3 1 0 7388.36 6905.51 80.69 o 4 1 0 17.07 5.01 16.84 o 5 1 0 117.43 109.63 21.31 o 6 1 0 28.48 82.66 32.61 o 7 1 0 124.61 163.25 46.78 o 8 1 0 433.34 579.92 78.51 o 0 2 0 4011.28 3745.79 72.43 o 1 2 0 11555.60 12261.63 215.68 o 2 2 0 1986.64 2031.38 27.12 o 3 2 0 175.07 179.71 14.56 o 4 2 0 1629.39 1541.23 38.73 o 5 2 0 9176.94 8986.17 116.16 o 6 2 0 490.00 519.15 47.76 o 7 2 0 30.78 -0.93 50.90 o 8 2 0 33.64 68.01 60.36 o 1 3 0 139.82 161.72 11.70 o 2 3 0 1869.93 2059.48 58.84 o 3 3 0 876.85 841.43 23.69 o 4 3 0 1.31 5.62 20.42 o 5 3 0 1946.77 1951.33 53.50 o 6 3 0 127.84 269.67 44.57 o 7 3 0 34.45 -18.61 42.69 o 8 3 0 7.66 19.04 63.34 o 0 4 0 10459.20 10659.59 237.19 o 1 4 0 302.95 312.50 15.50 o 2 4 0 8.29 10.90 17.91 o 3 4 0 1.47 15.87 16.66 o 4 4 0 542.82 497.95 29.24 o 5 4 0 1.87 -1.93 26.24 o 6 4 0 1567.54 1572.16 67.10 o 7 4 0 370.72 463.53 132.56 o 8 4 0 163.46 233.95 78.58 o 1 5 0 335.83 369.42 19.15 o 2 5 0 118.28 91.02 21.85 o 3 5 0 1068.11 1003.50 37.66 o 4 5 0 1509.52 1442.28 44.36 o 5 5 0 41.31 67.35 31.71 o 6 5 0 143.83 116.81 45.96 o 7 5 0 500.88 466.94 71.19 o 0 6 0 1947.87 2147.25 55.98 o 1 6 0 81.31 120.39 48.68 o 2 6 0 2159.19 2083.36 66.18 o 3 6 0 10.11 -25.39 25.39 o 4 6 0 796.75 815.42 35.15 o 5 6 0 0.64 -25.72 25.72 o 6 6 0 25.28 -35.67 45.51 o 7 6 0 18.06 62.72 83.06 o 1 7 0 2010.20 2069.95 53.22 o 2 7 0 1334.11 1421.37 51.29 o 3 7 0 654.24 610.91 35.63 o 4 7 0 664.68 611.59 64.00 o 5 7 0 23.20 90.11 40.78 o 6 7 0 2.98 62.90 62.24 o 0 8 0 72.14 98.19 55.99 o 1 8 0 40.23 1.04 40.34 o 2 8 0 116.36 116.36 35.92 o 3 8 0 233.43 304.39 39.31 o 4 8 0 25.47 49.23 33.92 o 5 8 0 494.15 516.59 62.49 o 6 8 0 109.59 48.06 96.41 o 1 9 0 249.13 232.98 50.07 o 2 9 0 1589.78 1724.46 77.20 o 3 9 0 1.19 -27.96 51.73 o 4 9 0 80.25 -15.57 39.43 o 5 9 0 203.32 408.30 71.43 o 0 10 0 2125.31 2122.87 126.19 o 1 10 0 229.20 320.68 60.06 o 2 10 0 1579.10 1473.30 98.31 o 3 10 0 0.28 50.79 51.09 o 4 10 0 2927.38 3004.61 122.09 o 1 0 1 2247.63 2058.85 26.10 o 2 0 1 3516.02 3646.30 65.32 o 3 0 1 698.94 712.86 25.96 o 4 0 1 11394.33 10999.96 124.54 o 5 0 1 1017.92 1008.11 33.44 o 6 0 1 3578.06 3617.15 87.13 o 7 0 1 70.76 47.51 41.78 o 8 0 1 950.92 865.20 100.12 o -8 1 1 1008.81 1159.47 86.72 o -7 1 1 85.51 61.44 69.06 o -6 1 1 418.01 422.96 35.41 o -5 1 1 2345.10 2337.81 65.39 o -4 1 1 6630.86 6694.88 82.00 o -3 1 1 2276.41 2206.30 34.72 o -2 1 1 12861.39 13151.73 129.86 o -1 1 1 5566.52 5421.69 59.09 o 0 1 1 774.53 723.49 14.06 o 1 1 1 5589.89 5419.18 69.69 o 2 1 1 12971.86 13508.74 133.35 o 3 1 1 2278.98 2241.04 37.50 o 4 1 1 6627.93 6717.64 82.04 o 5 1 1 2354.13 2396.94 47.29 o 6 1 1 416.84 454.85 40.77 o 7 1 1 85.90 173.02 46.69 o 8 1 1 1002.68 1021.80 81.96 o -8 2 1 32.62 35.19 52.68 o -7 2 1 1600.57 1756.42 73.48 o -6 2 1 288.52 273.67 41.66 o -5 2 1 900.01 931.93 37.43 o -4 2 1 399.56 416.51 21.64 o -3 2 1 137.12 132.00 16.99 o -2 2 1 3010.92 3112.88 50.71 o -1 2 1 5383.38 5886.16 131.98 o 0 2 1 5320.94 5187.50 99.89 o 1 2 1 5358.23 5504.09 68.93 o 2 2 1 3000.17 3145.63 38.27 o 3 2 1 177.63 177.79 15.38 o 4 2 1 429.19 421.91 21.96 o 5 2 1 932.70 905.01 33.10 o 6 2 1 258.92 228.73 46.93 o 7 2 1 1647.27 1699.60 81.03 o 8 2 1 33.10 176.52 65.92 o -8 3 1 15.43 -51.37 51.37 o -7 3 1 1865.56 1973.24 80.56 o -6 3 1 159.48 215.88 43.51 o -5 3 1 183.35 250.56 45.81 o -4 3 1 540.88 467.26 25.12 o -3 3 1 8155.92 7738.45 83.84 o -2 3 1 1922.71 1954.45 34.71 o -1 3 1 4395.41 4627.11 64.93 o 0 3 1 181.42 197.87 13.47 o 1 3 1 4352.94 4454.99 59.73 o 2 3 1 1877.64 1906.19 33.18 o 3 3 1 8210.01 7778.93 84.16 o 4 3 1 596.13 566.19 31.62 o 5 3 1 186.53 188.87 29.41 o 6 3 1 148.38 98.53 57.58 o 7 3 1 1908.34 2090.00 109.40 o 8 3 1 16.23 -19.29 53.99 o -8 4 1 413.05 592.37 84.47 o -7 4 1 582.13 593.45 60.31 o -6 4 1 1744.01 1771.45 82.88 o -5 4 1 278.81 161.45 33.18 o -4 4 1 3583.45 3568.16 60.08 o -3 4 1 4.52 -0.58 19.25 o -2 4 1 7670.26 7464.61 95.63 o -1 4 1 633.96 712.95 19.55 o 0 4 1 2043.60 2059.57 32.99 o 1 4 1 623.32 701.86 18.46 o 2 4 1 7689.78 7795.62 118.18 o 3 4 1 9.23 7.26 25.91 o 4 4 1 3601.66 3509.44 58.99 o 5 4 1 298.35 252.16 28.73 o 6 4 1 1730.58 1763.52 69.65 o 7 4 1 599.93 579.16 60.02 o 8 4 1 415.34 398.67 80.68 o -7 5 1 224.22 314.45 58.11 o -6 5 1 399.79 440.00 53.72 o -5 5 1 262.25 290.00 39.89 o -4 5 1 787.53 813.73 34.78 o -3 5 1 433.51 460.56 31.34 o -2 5 1 3206.10 3195.22 59.17 o -1 5 1 1287.96 1354.41 29.78 o 0 5 1 1855.22 1996.10 35.11 o 1 5 1 1266.16 1306.17 37.39 o 2 5 1 3310.15 3337.37 61.16 o 3 5 1 438.39 439.26 30.21 o 4 5 1 758.46 780.30 45.32 o 5 5 1 291.05 238.41 30.91 o 6 5 1 400.96 418.27 53.45 o 7 5 1 217.48 184.83 57.31 o 8 5 1 558.41 329.24 141.81 o -7 6 1 183.14 182.85 83.14 o -6 6 1 122.54 130.12 50.25 o -5 6 1 70.54 82.53 35.09 o -4 6 1 50.60 40.41 25.84 o -3 6 1 517.35 511.21 34.16 o -2 6 1 3677.49 3640.63 90.24 o -1 6 1 430.91 389.83 48.50 o 0 6 1 296.86 321.10 28.13 o 1 6 1 393.03 452.05 34.94 o 2 6 1 3707.24 3627.86 67.74 o 3 6 1 515.10 451.31 32.82 o 4 6 1 40.37 17.04 27.81 o 5 6 1 89.67 76.41 30.40 o 6 6 1 128.06 187.94 51.54 o 7 6 1 176.97 141.55 69.60 o -6 7 1 17.03 34.73 75.88 o -5 7 1 666.62 734.93 69.01 o -4 7 1 864.76 821.47 49.48 o -3 7 1 1206.82 1160.44 42.03 o -2 7 1 649.50 658.71 37.46 o -1 7 1 1043.93 990.56 45.07 o 0 7 1 187.49 252.63 50.78 o 1 7 1 1032.77 1181.15 43.60 o 2 7 1 649.46 641.90 38.45 o 3 7 1 1199.87 1181.87 42.94 o 4 7 1 859.00 871.60 39.57 o 5 7 1 675.06 732.48 50.70 o 6 7 1 22.43 99.36 69.59 o 7 7 1 1014.69 1167.75 193.19 o -6 8 1 74.29 24.34 69.25 o -5 8 1 98.36 106.02 44.35 o -4 8 1 248.95 280.84 37.83 o -3 8 1 2395.28 2267.18 62.79 o -2 8 1 251.38 254.70 39.41 o -1 8 1 95.40 122.48 42.09 o 0 8 1 389.80 319.74 45.28 o 1 8 1 95.22 3.63 37.26 o 2 8 1 260.62 261.77 40.62 o 3 8 1 2374.88 2201.18 75.93 o 4 8 1 227.02 199.11 32.80 o 5 8 1 100.89 108.11 41.87 o 6 8 1 87.71 -73.99 115.50 o -5 9 1 66.30 313.86 66.48 o -4 9 1 824.28 859.62 56.44 o -3 9 1 64.22 11.09 39.58 o -2 9 1 2108.24 1994.95 82.05 o -1 9 1 3.62 65.14 44.87 o 0 9 1 1590.37 1698.32 76.42 o 1 9 1 6.06 18.93 44.19 o 2 9 1 2116.51 2084.17 107.21 o 3 9 1 64.80 87.13 41.96 o 4 9 1 802.55 764.65 47.34 o 5 9 1 57.23 -8.77 91.01 o -4 10 1 328.74 358.95 88.37 o -3 10 1 157.00 152.36 58.78 o -2 10 1 2498.66 2409.54 125.48 o -1 10 1 190.39 117.88 86.80 o 0 10 1 149.21 224.76 56.74 o 1 10 1 208.27 160.63 52.21 o 2 10 1 2486.84 2406.26 95.91 o 3 10 1 152.92 152.07 57.05 o 4 10 1 322.71 362.53 119.36 o 0 0 2 140.59 173.29 9.15 o 1 0 2 1396.21 1298.97 23.87 o 2 0 2 5312.14 5557.04 78.01 o 3 0 2 4982.10 5119.28 72.05 o 4 0 2 1250.27 1235.02 29.17 o 5 0 2 79.15 38.88 26.83 o 6 0 2 143.40 119.87 30.71 o 7 0 2 25.39 34.65 37.00 o 8 0 2 84.84 18.60 136.26 o 9 0 2 26.74 -71.93 124.54 o -8 1 2 750.79 677.13 114.36 o -7 1 2 193.93 239.11 46.64 o -6 1 2 90.07 84.45 30.60 o -5 1 2 2191.46 2202.04 49.83 o -4 1 2 1207.52 1164.78 30.25 o -3 1 2 103.02 99.37 14.22 o -2 1 2 12554.43 12207.26 113.97 o -1 1 2 2996.46 2807.20 61.69 o 0 1 2 2679.01 2399.58 30.12 o 1 1 2 3021.27 2667.42 37.00 o 2 1 2 12368.51 12235.96 121.72 o 3 1 2 99.60 109.84 14.98 o 4 1 2 1205.32 1138.99 28.75 o 5 1 2 2215.17 2148.07 49.81 o 6 1 2 77.52 115.28 34.42 o 7 1 2 191.60 263.15 47.57 o 8 1 2 769.28 726.69 79.74 o 9 1 2 440.17 673.28 163.18 o -8 2 2 60.57 54.83 74.41 o -7 2 2 195.36 117.46 53.81 o -6 2 2 1368.43 1345.80 59.69 o -5 2 2 315.48 353.24 27.86 o -4 2 2 1331.36 1278.55 35.26 o -3 2 2 131.12 122.06 14.55 o -2 2 2 2779.88 3066.15 50.04 o -1 2 2 209.42 244.04 11.56 o 0 2 2 7534.44 8356.10 122.58 o 1 2 2 202.47 250.15 14.04 o 2 2 2 2875.05 3201.98 39.81 o 3 2 2 119.79 118.87 15.86 o 4 2 2 1289.36 1236.95 29.98 o 5 2 2 307.57 315.38 29.33 o 6 2 2 1410.80 1355.35 64.43 o 7 2 2 178.73 184.38 47.84 o 8 2 2 63.55 29.16 79.03 o -8 3 2 60.50 -23.97 67.60 o -7 3 2 487.42 543.78 60.22 o -6 3 2 113.63 102.72 46.93 o -5 3 2 4620.15 4680.98 160.07 o -4 3 2 957.99 876.23 30.07 o -3 3 2 9018.49 8967.98 100.47 o -2 3 2 2471.99 2586.65 39.19 o -1 3 2 7986.03 8018.20 152.81 o 0 3 2 1.60 -11.37 11.37 o 1 3 2 8039.88 7839.83 94.51 o 2 3 2 2455.67 2570.11 39.25 o 3 3 2 9099.67 8753.79 88.70 o 4 3 2 953.08 913.09 29.88 o 5 3 2 4602.13 4388.20 106.42 o 6 3 2 115.11 53.16 37.93 o 7 3 2 465.08 524.30 56.55 o 8 3 2 59.80 111.59 66.05 o -8 4 2 1062.85 1250.29 99.08 o -7 4 2 127.13 86.47 47.96 o -6 4 2 398.54 371.27 52.74 o -5 4 2 531.43 516.70 44.02 o -4 4 2 529.43 482.89 28.69 o -3 4 2 162.16 150.14 26.41 o -2 4 2 8772.36 8363.61 96.28 o -1 4 2 1287.66 1266.80 25.27 o 0 4 2 1.84 0.32 12.37 o 1 4 2 1343.45 1357.72 46.94 o 2 4 2 8771.29 8242.91 114.28 o 3 4 2 129.29 158.71 19.56 o 4 4 2 553.30 597.88 31.38 o 5 4 2 548.27 597.67 37.71 o 6 4 2 398.23 463.52 66.77 o 7 4 2 141.92 214.60 55.68 o 8 4 2 1061.87 1049.70 104.56 o -7 5 2 197.62 225.21 58.05 o -6 5 2 3321.39 3400.83 94.90 o -5 5 2 196.45 165.67 36.08 o -4 5 2 3712.56 3582.21 62.48 o -3 5 2 80.67 76.25 23.70 o -2 5 2 5084.94 5144.78 82.10 o -1 5 2 70.07 64.76 15.80 o 0 5 2 16907.37 17295.64 186.93 o 1 5 2 65.51 77.27 16.47 o 2 5 2 4985.86 5192.32 76.51 o 3 5 2 79.86 97.61 20.97 o 4 5 2 3694.44 3583.63 58.77 o 5 5 2 202.95 164.51 31.70 o 6 5 2 3348.37 3394.51 110.19 o 7 5 2 196.65 366.88 80.98 o 8 5 2 582.92 791.24 162.36 o -7 6 2 446.65 424.43 76.41 o -6 6 2 94.71 65.70 63.44 o -5 6 2 110.16 141.84 39.98 o -4 6 2 447.42 490.29 43.90 o -3 6 2 4673.25 4798.82 84.77 o -2 6 2 1809.84 1751.15 51.43 o -1 6 2 53.53 82.57 27.63 o 0 6 2 441.09 388.19 23.74 o 1 6 2 42.98 33.21 25.11 o 2 6 2 1789.66 1773.52 54.89 o 3 6 2 4684.73 4718.21 84.71 o 4 6 2 459.05 472.15 37.81 o 5 6 2 111.97 40.64 37.65 o 6 6 2 98.05 34.14 60.51 o 7 6 2 459.55 387.64 75.32 o -6 7 2 47.31 132.64 55.64 o -5 7 2 3044.55 3201.13 84.18 o -4 7 2 563.52 607.38 46.04 o -3 7 2 584.69 584.97 38.51 o -2 7 2 133.01 97.68 28.69 o -1 7 2 5597.50 5509.66 118.52 o 0 7 2 28.86 20.85 52.15 o 1 7 2 5610.88 6008.08 173.25 o 2 7 2 127.84 105.61 29.61 o 3 7 2 598.12 631.43 42.71 o 4 7 2 593.82 566.88 36.86 o 5 7 2 2995.36 3109.31 74.63 o 6 7 2 44.99 112.05 67.69 o 7 7 2 422.26 478.45 152.91 o -6 8 2 457.86 419.67 134.00 o -5 8 2 21.60 99.27 45.07 o -4 8 2 901.97 879.11 50.47 o -3 8 2 14.10 -5.41 47.82 o -2 8 2 4240.14 4203.36 92.42 o -1 8 2 250.54 241.86 45.11 o 0 8 2 2246.21 2475.72 104.60 o 1 8 2 250.29 195.12 59.62 o 2 8 2 4208.45 4074.13 90.39 o 3 8 2 14.66 17.34 31.29 o 4 8 2 968.12 959.37 42.20 o 5 8 2 21.82 43.54 37.59 o 6 8 2 427.31 523.25 167.70 o -5 9 2 348.04 356.85 85.53 o -4 9 2 416.67 328.11 46.15 o -3 9 2 231.01 205.36 45.15 o -2 9 2 651.67 527.74 55.67 o -1 9 2 743.44 781.82 62.05 o 0 9 2 1633.59 1695.43 75.55 o 1 9 2 726.09 659.73 58.76 o 2 9 2 669.20 700.75 61.18 o 3 9 2 223.83 186.86 55.93 o 4 9 2 387.22 399.87 42.65 o 5 9 2 360.96 337.38 62.58 o -4 10 2 541.68 311.44 87.21 o -3 10 2 726.18 671.09 68.72 o -2 10 2 597.73 526.23 71.72 o -1 10 2 670.93 651.37 85.99 o 0 10 2 33.12 -29.49 47.66 o 1 10 2 626.85 555.26 91.19 o 2 10 2 602.29 617.24 67.15 o 3 10 2 745.26 941.37 94.09 o 4 10 2 540.42 689.34 239.02 o 1 0 3 226.31 183.24 10.24 o 2 0 3 2701.34 2642.15 41.13 o 3 0 3 54.25 58.40 14.13 o 4 0 3 312.68 311.50 19.75 o 5 0 3 255.01 216.13 26.86 o 6 0 3 229.21 268.11 33.99 o 7 0 3 460.30 499.11 49.04 o 8 0 3 690.40 697.57 96.10 o -8 1 3 3.16 88.41 69.46 o -7 1 3 327.37 233.85 46.52 o -6 1 3 421.36 423.37 38.45 o -5 1 3 499.52 538.91 38.65 o -4 1 3 991.33 1006.69 29.46 o -3 1 3 1997.45 1994.25 33.21 o -2 1 3 5858.29 5988.39 66.93 o -1 1 3 387.47 428.03 15.59 o 0 1 3 115.09 100.96 8.21 o 1 1 3 390.90 411.06 11.09 o 2 1 3 5995.25 6116.67 76.86 o 3 1 3 1975.59 1908.36 31.89 o 4 1 3 974.05 958.58 26.78 o 5 1 3 480.94 468.57 29.97 o 6 1 3 425.47 412.76 41.13 o 7 1 3 317.99 336.52 52.94 o 8 1 3 0.90 -29.82 66.99 o -8 2 3 59.95 97.82 61.46 o -7 2 3 33.16 50.33 47.01 o -6 2 3 619.89 622.82 45.62 o -5 2 3 630.82 683.47 32.60 o -4 2 3 17.70 33.75 17.12 o -3 2 3 511.69 498.05 18.22 o -2 2 3 1714.77 1764.13 28.21 o -1 2 3 329.91 349.41 11.61 o 0 2 3 9098.71 9072.19 110.19 o 1 2 3 318.38 341.89 14.26 o 2 2 3 1685.98 1812.63 34.35 o 3 2 3 515.02 482.56 17.91 o 4 2 3 12.28 -3.37 18.05 o 5 2 3 639.08 648.35 34.36 o 6 2 3 607.57 653.32 54.23 o 7 2 3 46.47 -27.45 42.26 o 8 2 3 59.84 178.95 62.25 o -8 3 3 59.48 216.25 91.29 o -7 3 3 445.92 480.57 57.89 o -6 3 3 766.00 724.89 47.47 o -5 3 3 388.46 445.87 36.81 o -4 3 3 1372.43 1341.99 34.12 o -3 3 3 2775.86 2562.45 44.78 o -2 3 3 1579.34 1572.27 26.53 o -1 3 3 1159.75 1212.00 21.88 o 0 3 3 1898.61 2022.48 45.52 o 1 3 3 1132.87 1147.19 32.06 o 2 3 3 1550.34 1626.18 30.62 o 3 3 3 2705.39 2463.37 35.02 o 4 3 3 1307.42 1264.33 31.18 o 5 3 3 390.12 402.11 34.91 o 6 3 3 820.76 744.89 64.67 o 7 3 3 446.41 454.40 57.91 o 8 3 3 59.47 71.24 57.49 o -8 4 3 1704.83 1902.14 157.40 o -7 4 3 592.24 534.18 79.96 o -6 4 3 1442.97 1495.19 59.92 o -5 4 3 308.50 326.67 39.83 o -4 4 3 8757.22 8742.78 113.20 o -3 4 3 205.12 223.50 27.55 o -2 4 3 14146.25 14052.86 153.97 o -1 4 3 521.86 517.55 20.55 o 0 4 3 6444.45 6733.79 115.90 o 1 4 3 552.06 585.36 19.83 o 2 4 3 14140.81 13681.62 178.48 o 3 4 3 217.14 205.86 20.73 o 4 4 3 8758.36 8723.97 114.05 o 5 4 3 308.16 282.04 31.69 o 6 4 3 1451.94 1457.95 67.01 o 7 4 3 590.89 537.01 61.27 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