# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_I _shelx_title ' 050806e in P-1' _shelx_refln_list_code 4 _shelx_F_calc_maximum 249.94 _exptl_crystal_F_000 908.00 _reflns_d_resolution_high 0.8406 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 10.7045 _cell_length_b 13.3328 _cell_length_c 14.3603 _cell_angle_alpha 68.892 _cell_angle_beta 78.297 _cell_angle_gamma 80.285 _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 1 0 0 54200.83 50432.64 1583.43 o 2 0 0 15878.28 17963.06 402.07 o 3 0 0 12230.21 12329.30 284.37 o 4 0 0 1290.62 1310.05 46.46 o 5 0 0 1161.25 1312.63 50.52 o 6 0 0 6161.68 6546.45 136.21 o 7 0 0 4824.88 4787.87 107.88 o 8 0 0 4590.98 4692.67 141.57 o 9 0 0 852.57 765.25 35.17 o 10 0 0 211.08 188.72 60.83 o 11 0 0 26.87 31.23 43.08 o 12 0 0 128.95 128.39 60.47 o -12 1 0 2.29 -42.02 42.02 o -11 1 0 61.19 47.98 47.34 o -10 1 0 122.99 125.41 49.26 o -9 1 0 523.72 585.90 80.13 o -8 1 0 1004.83 997.55 54.48 o -7 1 0 1555.11 1539.78 64.85 o -6 1 0 24.07 -7.83 7.83 o -5 1 0 1775.88 1722.88 44.92 o -4 1 0 3238.87 3161.04 68.66 o -3 1 0 640.50 680.30 29.08 o -2 1 0 20750.96 23488.15 645.25 o -1 1 0 23334.53 26449.80 834.20 o 1 1 0 4745.47 5554.25 183.26 o 2 1 0 99.73 59.90 12.99 o 3 1 0 10468.71 10583.50 244.04 o 4 1 0 6597.32 6379.60 157.08 o 5 1 0 4480.45 4811.98 126.84 o 6 1 0 9203.52 8630.98 215.73 o 7 1 0 5208.91 5451.15 119.84 o 8 1 0 1740.89 1809.02 51.38 o 9 1 0 19.32 24.63 38.40 o 10 1 0 149.01 71.83 46.63 o 11 1 0 612.91 771.95 100.65 o 12 1 0 232.99 297.03 78.36 o -12 2 0 76.79 46.84 53.44 o -11 2 0 99.81 51.95 55.71 o -10 2 0 84.53 49.01 19.51 o -9 2 0 0.18 -20.62 20.62 o -8 2 0 35.94 3.21 18.36 o -7 2 0 507.32 433.74 38.24 o -6 2 0 56.20 81.18 19.36 o -5 2 0 3885.52 3684.23 145.04 o -4 2 0 3668.25 3691.92 172.23 o -3 2 0 7070.49 6543.13 163.36 o -2 2 0 14801.55 14593.80 333.67 o -1 2 0 4674.14 5292.48 126.65 o 0 2 0 2551.57 1924.62 70.98 o 1 2 0 19.14 3.97 6.46 o 2 2 0 18209.99 18944.95 605.72 o 3 2 0 51.21 38.54 13.98 o 4 2 0 267.31 314.91 32.08 o 5 2 0 0.76 0.71 16.18 o 6 2 0 1126.80 1255.11 56.18 o 7 2 0 747.13 848.62 28.66 o 8 2 0 254.31 187.84 28.74 o 9 2 0 77.77 61.11 37.90 o 10 2 0 139.52 150.11 52.59 o 11 2 0 24.29 7.31 47.13 o 12 2 0 106.69 80.91 52.45 o -11 3 0 390.60 420.60 88.86 o -10 3 0 188.86 209.94 27.62 o -9 3 0 31.16 -2.94 21.58 o -8 3 0 407.62 333.13 47.77 o -7 3 0 1352.25 1068.68 56.37 o -6 3 0 2133.30 2176.41 81.73 o -5 3 0 2742.16 2805.11 92.84 o -4 3 0 7275.24 7129.91 360.03 o -3 3 0 3490.39 3962.28 336.36 o -2 3 0 0.13 4.41 7.26 o -1 3 0 2106.61 1905.53 79.85 o 0 3 0 5611.04 5364.81 181.56 o 1 3 0 56946.43 55759.38 3339.30 o 2 3 0 4771.67 5633.75 196.61 o 3 3 0 4613.79 4548.29 168.71 o 4 3 0 3300.05 3343.67 137.34 o 5 3 0 320.86 219.59 25.52 o 6 3 0 1350.36 1335.83 48.05 o 7 3 0 1155.66 1043.51 81.55 o 8 3 0 1041.31 995.24 85.03 o 9 3 0 862.94 803.25 81.77 o 10 3 0 316.49 240.75 61.54 o 11 3 0 118.52 111.71 61.25 o 12 3 0 0.09 -18.17 53.52 o -11 4 0 36.45 5.98 21.95 o -10 4 0 116.97 81.12 48.21 o -9 4 0 1040.80 1202.11 68.08 o -8 4 0 2039.53 2034.76 87.59 o -7 4 0 2935.33 3371.73 116.09 o -6 4 0 3108.86 3228.58 108.46 o -5 4 0 340.40 241.20 29.45 o -4 4 0 90.98 70.23 18.00 o -3 4 0 3120.97 3683.11 125.84 o -2 4 0 7446.51 8772.57 302.65 o -1 4 0 24421.87 23455.91 745.62 o 0 4 0 12646.39 14716.77 473.21 o 1 4 0 18001.77 17390.29 392.58 o 2 4 0 8620.84 8733.53 297.96 o 3 4 0 254.11 269.98 27.68 o 4 4 0 166.97 148.83 27.82 o 5 4 0 1404.78 1561.21 87.09 o 6 4 0 2510.93 2209.52 116.47 o 7 4 0 5374.75 5846.46 243.95 o 8 4 0 2829.00 3005.53 160.76 o 9 4 0 1280.04 1365.03 103.70 o 10 4 0 277.89 306.54 65.72 o 11 4 0 2.16 -38.68 38.68 o 12 4 0 79.63 70.19 61.46 o -11 5 0 37.81 20.42 30.21 o -10 5 0 289.60 216.74 38.16 o -9 5 0 504.13 609.29 56.47 o -8 5 0 976.47 924.91 58.47 o -7 5 0 987.62 866.72 54.34 o -6 5 0 359.58 246.98 33.44 o -5 5 0 324.08 365.09 47.59 o -4 5 0 679.79 752.31 84.48 o -3 5 0 2049.72 2352.54 113.14 o -2 5 0 8783.18 9498.52 330.75 o -1 5 0 6336.20 6901.19 245.01 o 0 5 0 6498.77 5996.30 212.08 o 1 5 0 485.92 283.32 20.80 o 2 5 0 2349.48 2499.15 94.12 o 3 5 0 1905.81 1851.99 53.34 o 4 5 0 4095.16 4206.61 170.20 o 5 5 0 5465.08 5320.38 212.72 o 6 5 0 3108.97 3220.59 152.46 o 7 5 0 1891.85 1892.68 113.14 o 8 5 0 522.27 580.79 65.80 o 9 5 0 96.04 31.23 39.53 o 10 5 0 228.40 305.68 68.92 o 11 5 0 470.93 581.57 91.06 o 12 5 0 318.52 334.86 78.86 o -10 6 0 111.40 134.95 28.27 o -9 6 0 5.33 -23.37 23.37 o -8 6 0 17.36 -3.10 48.76 o -7 6 0 18.34 5.65 20.90 o -6 6 0 3.12 -9.85 17.26 o -5 6 0 363.13 410.89 38.92 o -4 6 0 129.24 158.91 37.69 o -3 6 0 475.08 408.25 45.85 o -2 6 0 65.72 55.01 23.42 o -1 6 0 105.69 94.11 25.41 o 0 6 0 2207.49 2352.26 103.84 o 1 6 0 0.52 2.84 11.78 o 2 6 0 211.65 63.43 17.18 o 3 6 0 1809.10 1743.63 53.63 o 4 6 0 868.20 805.73 58.63 o 5 6 0 103.09 87.86 26.33 o 6 6 0 3.96 6.03 23.14 o 7 6 0 68.51 37.76 31.23 o 8 6 0 18.01 -10.86 30.66 o 9 6 0 236.64 217.82 58.41 o 10 6 0 231.04 235.92 66.72 o 11 6 0 210.69 192.34 59.05 o -10 7 0 106.63 108.78 27.79 o -9 7 0 0.69 -0.94 26.98 o -8 7 0 272.45 273.80 49.47 o -7 7 0 1091.69 1091.44 64.82 o -6 7 0 2353.10 2361.64 163.00 o -5 7 0 3682.01 3613.02 175.03 o -4 7 0 2358.17 2453.61 131.38 o -3 7 0 640.15 658.64 61.11 o -2 7 0 426.77 291.35 43.58 o -1 7 0 1314.12 1068.21 69.84 o 0 7 0 4085.30 4284.75 169.64 o 1 7 0 2091.19 2464.12 106.89 o 2 7 0 3165.23 2677.40 122.79 o 3 7 0 2685.65 2361.41 50.80 o 4 7 0 758.42 726.03 57.99 o 5 7 0 101.65 82.12 29.95 o 6 7 0 30.68 0.07 23.92 o 7 7 0 28.67 -25.34 25.34 o 8 7 0 270.20 217.47 54.58 o 9 7 0 129.67 83.61 47.98 o 10 7 0 68.55 85.67 48.26 o 11 7 0 20.49 33.29 50.39 o -9 8 0 450.61 495.75 85.74 o -8 8 0 1185.81 1060.70 69.94 o -7 8 0 1760.34 1941.08 132.80 o -6 8 0 2946.19 2921.92 161.54 o -5 8 0 519.31 549.84 73.25 o -4 8 0 278.53 213.71 44.15 o -3 8 0 170.17 145.35 37.33 o -2 8 0 2925.37 2543.61 129.46 o -1 8 0 7186.68 7144.64 270.14 o 0 8 0 10054.40 10052.15 353.89 o 1 8 0 5627.77 5538.56 208.81 o 2 8 0 1619.80 1661.10 71.19 o 3 8 0 114.85 157.56 34.57 o 4 8 0 32.97 -6.32 20.72 o 5 8 0 972.86 944.00 75.87 o 6 8 0 2351.12 2457.09 136.63 o 7 8 0 1580.56 1450.21 107.39 o 8 8 0 1216.94 1366.60 108.67 o 9 8 0 667.23 843.64 99.86 o 10 8 0 120.31 75.09 48.12 o 11 8 0 2.67 1.49 48.55 o -9 9 0 134.40 60.64 78.11 o -8 9 0 337.37 342.95 69.13 o -7 9 0 216.38 107.52 51.46 o -6 9 0 30.41 -6.88 32.93 o -5 9 0 171.60 88.57 39.39 o -4 9 0 158.59 48.48 32.93 o -3 9 0 1263.54 1130.24 85.67 o -2 9 0 1421.56 1637.02 100.79 o -1 9 0 2774.85 2846.90 139.33 o 0 9 0 1869.54 2097.73 108.60 o 1 9 0 14.34 26.15 15.07 o 2 9 0 92.18 68.91 13.90 o 3 9 0 147.74 190.42 37.05 o 4 9 0 1430.85 1342.60 88.79 o 5 9 0 2788.62 2693.51 141.88 o 6 9 0 998.38 799.49 75.09 o 7 9 0 1268.54 1242.17 98.87 o 8 9 0 303.34 422.51 67.57 o 9 9 0 0.08 58.34 45.14 o 10 9 0 56.01 30.73 51.10 o -8 10 0 0.59 -15.67 30.73 o -7 10 0 10.89 16.82 38.97 o -6 10 0 8.10 -35.20 35.20 o -5 10 0 24.29 -27.18 27.18 o -4 10 0 5.05 -24.13 24.13 o -3 10 0 64.78 -25.34 25.34 o -2 10 0 137.23 36.98 33.14 o -1 10 0 6.45 -20.73 25.13 o 0 10 0 0.51 -12.92 22.93 o 1 10 0 38.00 31.44 27.18 o 2 10 0 80.37 36.48 30.45 o 3 10 0 39.67 30.94 28.11 o 4 10 0 26.27 2.34 26.97 o 5 10 0 16.60 -25.27 25.27 o 6 10 0 203.23 274.95 56.64 o 7 10 0 0.67 -29.17 29.17 o 8 10 0 177.32 204.48 53.66 o 9 10 0 54.17 -16.89 41.38 o 10 10 0 82.20 14.41 58.63 o -7 11 0 215.03 144.10 45.91 o -6 11 0 424.63 547.99 89.78 o -5 11 0 733.83 812.90 87.87 o -4 11 0 384.34 390.43 69.63 o -3 11 0 86.57 -0.99 37.76 o -2 11 0 54.43 7.10 33.36 o -1 11 0 250.79 106.39 38.68 o 1 11 0 896.20 874.23 77.86 o 2 11 0 852.86 837.25 78.86 o 3 11 0 627.42 633.44 70.48 o 4 11 0 312.57 420.74 67.22 o 5 11 0 0.10 10.29 32.86 o 6 11 0 19.92 -26.47 32.37 o 7 11 0 0.98 -35.28 35.28 o 8 11 0 49.43 23.71 52.31 o 9 11 0 16.29 -1.14 53.59 o -6 12 0 327.40 420.17 56.63 o -5 12 0 88.26 115.73 36.51 o -4 12 0 3.52 -14.91 37.33 o -3 12 0 245.62 145.07 48.12 o -1 12 0 1478.64 1616.11 68.36 o 0 12 0 1313.87 1359.10 59.73 o 1 12 0 1405.91 1488.96 109.23 o 2 12 0 819.36 953.22 90.35 o 3 12 0 76.63 22.00 38.33 o 4 12 0 62.77 54.22 40.88 o 5 12 0 391.62 510.87 75.09 o 6 12 0 653.01 703.64 93.82 o 7 12 0 592.27 638.13 95.74 o 8 12 0 442.78 500.30 93.47 o -4 13 0 182.18 140.42 78.96 o -3 13 0 318.59 359.47 78.18 o -2 13 0 473.99 529.50 49.12 o -1 13 0 409.72 465.50 74.20 o 0 13 0 233.88 335.28 65.16 o 1 13 0 99.26 76.58 46.49 o 2 13 0 88.97 35.98 45.78 o 3 13 0 254.57 318.67 65.51 o 4 13 0 601.81 786.36 97.88 o 5 13 0 667.36 783.30 89.57 o 6 13 0 546.91 708.04 100.71 o 7 13 0 318.39 380.49 78.86 o -2 14 0 0.01 -26.74 26.74 o 0 14 0 1.98 -26.12 39.68 o 1 14 0 2.73 18.81 42.44 o 2 14 0 12.50 29.53 46.35 o 3 14 0 56.95 79.64 48.90 o 4 14 0 77.43 122.78 54.37 o 5 14 0 36.71 99.22 50.54 o -4 -14 1 81.28 83.26 56.28 o -3 -14 1 145.81 170.05 57.49 o -2 -14 1 157.78 183.19 61.47 o -1 -14 1 71.60 153.73 58.84 o 0 -14 1 20.57 -28.89 42.02 o -6 -13 1 340.46 431.95 85.03 o -5 -13 1 603.22 566.16 93.11 o -4 -13 1 795.62 882.67 99.79 o -3 -13 1 890.80 901.91 93.69 o -2 -13 1 347.96 474.75 83.40 o -1 -13 1 94.42 75.95 48.26 o 0 -13 1 71.22 -1.56 47.77 o 2 -13 1 417.62 476.70 76.51 o 3 -13 1 434.39 513.44 55.42 o 4 -13 1 367.15 438.38 95.60 o -7 -12 1 480.94 673.12 95.39 o -6 -12 1 540.83 562.12 91.48 o -5 -12 1 443.90 507.39 79.92 o -4 -12 1 236.45 265.94 59.34 o -3 -12 1 60.20 81.62 40.88 o -2 -12 1 31.60 -8.52 38.04 o -1 -12 1 574.38 703.36 75.95 o 1 -12 1 1011.29 1002.31 55.36 o 2 -12 1 1076.85 1059.95 58.76 o 3 -12 1 724.27 757.27 52.10 o 4 -12 1 275.05 292.69 44.64 o 5 -12 1 6.74 -23.54 27.88 o -8 -11 1 8.22 -2.84 46.35 o -7 -11 1 46.21 30.31 46.70 o -6 -11 1 2.48 8.73 34.49 o -5 -11 1 0.10 -28.82 28.82 o -4 -11 1 34.89 18.45 31.73 o -3 -11 1 168.83 217.04 52.52 o -2 -11 1 387.77 506.97 69.91 o -1 -11 1 791.13 769.04 75.31 o 0 -11 1 710.60 663.50 40.85 o 1 -11 1 435.70 566.76 44.92 o 2 -11 1 88.45 103.05 24.32 o 3 -11 1 27.26 21.84 20.59 o 4 -11 1 35.31 23.49 23.52 o 5 -11 1 160.85 261.53 41.47 o 6 -11 1 430.10 614.05 97.38 o 7 -11 1 314.98 457.41 59.22 o -9 -10 1 179.12 200.86 62.32 o -8 -10 1 104.14 141.59 52.38 o -7 -10 1 53.39 34.64 36.69 o -6 -10 1 8.76 46.42 34.92 o -5 -10 1 292.50 295.25 57.07 o -4 -10 1 421.32 380.85 61.61 o -3 -10 1 499.03 529.82 58.91 o -2 -10 1 391.35 466.02 61.32 o -1 -10 1 144.03 88.86 17.18 o 0 -10 1 338.11 282.07 29.07 o 1 -10 1 51.86 14.55 29.31 o 2 -10 1 115.87 109.43 24.24 o 3 -10 1 190.77 188.95 29.67 o 4 -10 1 0.17 -20.31 20.31 o 5 -10 1 46.40 -14.44 26.84 o 6 -10 1 1.65 -23.16 23.16 o 7 -10 1 6.46 -13.99 41.81 o 8 -10 1 0.02 -31.74 31.74 o -10 -9 1 262.25 377.66 85.17 o -9 -9 1 64.49 84.11 45.99 o -8 -9 1 0.84 10.93 40.03 o -7 -9 1 245.43 137.33 49.61 o -6 -9 1 2937.84 2847.46 156.22 o -5 -9 1 2431.40 2209.09 130.74 o -4 -9 1 3234.15 3248.70 162.82 o -3 -9 1 1593.48 1461.63 97.38 o -2 -9 1 1132.10 920.01 73.32 o -1 -9 1 179.04 163.34 17.96 o 0 -9 1 538.37 510.37 51.17 o 1 -9 1 2387.48 2327.24 75.12 o 3 -9 1 3028.32 3023.56 157.57 o 4 -9 1 2326.37 2449.35 142.31 o 5 -9 1 590.42 575.11 76.30 o 6 -9 1 89.11 43.62 29.26 o 7 -9 1 0.13 -24.47 24.47 o 8 -9 1 111.65 97.49 39.10 o -10 -8 1 18.35 -43.65 44.43 o -9 -8 1 16.90 0.92 36.13 o -8 -8 1 447.85 422.02 68.49 o -7 -8 1 1362.62 1418.27 105.97 o -6 -8 1 1761.64 1486.97 104.55 o -5 -8 1 1701.71 1786.28 109.45 o -4 -8 1 1438.54 1311.16 86.88 o -3 -8 1 112.58 87.15 32.29 o -2 -8 1 135.84 112.52 13.51 o -1 -8 1 2053.33 1954.23 51.35 o 0 -8 1 3079.04 3239.81 87.78 o 1 -8 1 6427.69 6773.64 260.20 o 2 -8 1 5100.60 5210.44 216.20 o 3 -8 1 2507.90 2905.59 145.93 o 4 -8 1 596.63 652.82 65.72 o 5 -8 1 65.00 11.64 30.31 o 6 -8 1 48.19 -3.12 38.61 o 7 -8 1 1775.89 2117.58 91.49 o 8 -8 1 1412.83 1737.73 82.10 o 9 -8 1 791.21 964.65 67.02 o -11 -7 1 15.02 -33.22 49.54 o -10 -7 1 0.76 1.42 44.78 o -9 -7 1 9.02 -25.34 33.43 o -8 -7 1 11.46 -12.63 28.60 o -7 -7 1 28.71 -23.35 29.24 o -6 -7 1 18.17 -3.05 23.21 o -5 -7 1 44.94 37.62 28.46 o -4 -7 1 1.85 14.34 19.94 o -3 -7 1 1.07 -9.19 9.19 o -2 -7 1 123.68 159.70 13.93 o -1 -7 1 413.17 497.58 25.31 o 0 -7 1 637.63 456.90 25.97 o 1 -7 1 158.08 130.02 30.95 o 2 -7 1 743.57 471.34 49.40 o 3 -7 1 78.04 85.67 30.45 o 4 -7 1 100.49 19.59 26.76 o 5 -7 1 966.41 743.63 72.33 o 6 -7 1 1691.48 1606.99 110.80 o 7 -7 1 1357.28 1461.26 78.25 o 8 -7 1 854.08 1051.14 53.06 o 9 -7 1 330.98 339.76 40.35 o 10 -7 1 27.30 -2.64 25.53 o -11 -6 1 161.39 73.82 58.34 o -10 -6 1 455.47 720.77 99.86 o -9 -6 1 597.27 546.36 83.19 o -8 -6 1 356.49 388.59 67.00 o -7 -6 1 214.42 162.25 44.79 o -6 -6 1 2.53 -5.61 24.49 o -5 -6 1 175.16 190.50 39.39 o -4 -6 1 1232.23 1072.82 70.69 o -3 -6 1 676.47 644.82 38.97 o -2 -6 1 53.27 11.00 8.52 o -1 -6 1 467.17 341.30 19.66 o 1 -6 1 1751.60 1986.65 96.39 o 2 -6 1 0.12 -4.26 13.48 o 3 -6 1 120.01 62.39 24.91 o 4 -6 1 406.79 315.55 49.40 o 5 -6 1 46.12 39.39 31.09 o 6 -6 1 27.75 -14.45 18.42 o 7 -6 1 125.82 59.34 27.03 o 8 -6 1 4.63 -17.70 17.70 o 9 -6 1 1.27 -8.52 19.92 o 10 -6 1 0.42 -4.35 21.06 o -11 -5 1 671.06 842.78 105.47 o -10 -5 1 1119.60 1163.03 108.81 o -9 -5 1 314.80 266.15 64.23 o -8 -5 1 23.85 -24.56 25.98 o -7 -5 1 145.82 127.68 42.30 o -6 -5 1 1657.32 1744.69 104.48 o -5 -5 1 7680.95 7564.61 287.46 o -4 -5 1 8437.48 8964.07 323.87 o -3 -5 1 4681.81 4905.08 141.46 o -2 -5 1 432.52 374.37 20.39 o -1 -5 1 90.91 76.88 10.33 o 1 -5 1 1934.47 2245.86 100.50 o 2 -5 1 9547.89 9302.20 325.36 o 3 -5 1 8841.62 8060.88 293.28 o 4 -5 1 5090.21 5548.42 259.85 o 5 -5 1 2754.85 2847.20 102.99 o 6 -5 1 645.35 580.44 43.88 o 7 -5 1 117.36 94.24 40.63 o 8 -5 1 79.34 53.50 20.35 o 9 -5 1 182.49 169.37 28.46 o 10 -5 1 290.28 160.72 31.58 o 11 -5 1 199.74 165.06 33.48 o -12 -4 1 263.93 396.46 89.71 o -11 -4 1 128.86 160.61 61.54 o -10 -4 1 5.68 -40.03 40.03 o -9 -4 1 369.13 270.27 62.74 o -8 -4 1 1327.41 1492.65 106.04 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