# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_I _shelx_title ' 060721f in P-1' _shelx_refln_list_code 4 _shelx_F_calc_maximum 193.73 _exptl_crystal_F_000 830.00 _reflns_d_resolution_high 0.8406 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 8.5620 _cell_length_b 14.5480 _cell_length_c 17.3230 _cell_angle_alpha 66.200 _cell_angle_beta 85.955 _cell_angle_gamma 75.000 _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 1 0 0 9092.63 10358.28 1833.65 o 2 0 0 200.61 250.32 54.08 o 3 0 0 1507.98 1346.78 244.42 o 4 0 0 689.39 701.87 133.24 o 5 0 0 294.21 254.11 65.06 o 6 0 0 11.52 -37.85 25.23 o 7 0 0 1099.43 1638.14 233.83 o 8 0 0 43.79 38.36 42.95 o 9 0 0 76.48 119.92 131.30 o -9 1 0 7.73 60.21 96.92 o -8 1 0 206.53 237.34 62.71 o -7 1 0 0.00 -15.36 32.91 o -5 1 0 2636.33 2490.44 451.57 o -4 1 0 54.71 63.95 34.23 o -3 1 0 67.31 127.51 38.05 o -2 1 0 978.13 818.55 102.73 o -1 1 0 2649.41 2335.71 285.56 o 0 1 0 245.93 253.84 53.69 o 1 1 0 4315.67 4293.48 565.70 o 2 1 0 5948.31 6335.39 1125.18 o 3 1 0 541.71 529.35 100.12 o 4 1 0 393.90 320.27 71.81 o 5 1 0 0.87 -22.82 30.04 o 6 1 0 484.09 600.64 96.95 o 7 1 0 18.28 -17.83 33.79 o 8 1 0 58.55 93.75 47.97 o 9 1 0 1.13 -60.12 40.08 o -9 2 0 22.03 110.87 81.95 o -8 2 0 14.45 34.67 39.83 o -7 2 0 799.25 1035.92 225.49 o -6 2 0 385.28 445.37 109.32 o -5 2 0 1254.30 1067.26 202.22 o -4 2 0 1.62 -7.62 28.66 o -3 2 0 1351.30 1311.46 164.57 o -2 2 0 934.11 882.63 110.37 o -1 2 0 3666.75 3553.02 434.02 o 0 2 0 37397.46 39436.07 4786.82 o 1 2 0 8497.99 8691.20 1452.86 o 2 2 0 200.86 236.13 29.13 o 3 2 0 758.09 656.51 89.92 o 4 2 0 5801.87 6257.32 826.79 o 5 2 0 3028.09 2714.68 364.92 o 6 2 0 77.11 92.91 33.05 o 7 2 0 103.09 241.95 77.53 o 8 2 0 96.83 105.30 45.64 o 9 2 0 265.72 512.53 129.73 o 10 2 0 7.34 85.11 78.36 o -9 3 0 75.59 196.02 62.14 o -8 3 0 104.20 160.00 54.76 o -7 3 0 21.83 47.44 61.47 o -6 3 0 63.83 31.11 47.49 o -5 3 0 730.42 743.72 154.64 o -4 3 0 87.56 48.93 23.40 o -3 3 0 277.00 405.28 91.78 o -2 3 0 522.23 488.07 67.39 o -1 3 0 430.40 458.35 65.65 o 0 3 0 70.11 75.46 17.97 o 1 3 0 1776.01 2106.55 257.43 o 2 3 0 504.96 506.21 64.98 o 3 3 0 22.00 9.50 13.46 o 4 3 0 361.84 309.60 50.16 o 5 3 0 145.34 118.59 32.50 o 6 3 0 1510.91 1430.02 196.98 o 7 3 0 1.93 -19.00 30.44 o 8 3 0 153.21 173.62 64.43 o 9 3 0 16.49 48.83 55.66 o -8 4 0 130.38 164.31 57.56 o -7 4 0 72.72 103.55 91.92 o -6 4 0 371.02 274.24 82.94 o -5 4 0 1131.17 1184.79 224.92 o -4 4 0 8.16 -15.34 20.02 o -3 4 0 1888.85 1886.18 235.65 o -2 4 0 3591.18 3469.12 426.38 o -1 4 0 1013.53 1002.70 104.22 o 0 4 0 393.48 404.41 56.00 o 1 4 0 1720.45 1900.49 232.72 o 2 4 0 2509.20 2545.44 311.49 o 3 4 0 2410.89 2516.70 307.99 o 4 4 0 1016.63 865.68 110.68 o 5 4 0 700.57 768.55 130.52 o 6 4 0 295.95 422.32 95.23 o 7 4 0 148.99 238.99 72.20 o 8 4 0 47.47 34.50 48.67 o -8 5 0 79.54 164.06 101.08 o -7 5 0 0.01 -6.68 46.05 o -6 5 0 183.95 224.23 76.94 o -5 5 0 53.86 27.30 34.66 o -4 5 0 945.89 1053.37 138.19 o -3 5 0 120.85 94.64 28.01 o -2 5 0 314.35 309.85 56.53 o -1 5 0 4477.33 3898.09 478.01 o 0 5 0 18.84 -13.32 25.56 o 1 5 0 4470.80 4813.19 586.78 o 2 5 0 249.46 304.84 43.05 o 3 5 0 711.08 708.81 90.46 o 4 5 0 2253.70 2275.23 281.22 o 5 5 0 139.16 156.60 34.18 o 6 5 0 7.38 -6.37 28.82 o 7 5 0 17.12 -45.17 36.44 o 8 5 0 127.15 137.58 57.48 o 9 5 0 17.10 16.42 40.27 o 10 5 0 40.10 287.47 81.79 o -8 6 0 0.05 8.01 83.95 o -7 6 0 120.70 189.05 53.48 o -6 6 0 248.70 195.53 76.31 o -5 6 0 286.94 350.52 217.32 o -4 6 0 5.56 -35.96 27.54 o -3 6 0 563.53 707.81 200.64 o -2 6 0 623.74 717.22 99.21 o -1 6 0 1590.18 1576.66 196.30 o 0 6 0 3640.81 3579.50 438.54 o 1 6 0 778.91 914.06 115.46 o 2 6 0 58.22 51.26 24.38 o 3 6 0 1827.55 1790.45 220.99 o 4 6 0 400.54 443.92 62.33 o 5 6 0 354.39 449.14 68.37 o 6 6 0 1.44 38.02 41.77 o 7 6 0 55.56 -33.44 43.03 o 8 6 0 9.14 -58.63 39.09 o 9 6 0 83.89 51.20 52.03 o 10 6 0 20.83 104.77 58.94 o -7 7 0 15.74 -2.10 34.76 o -6 7 0 65.61 16.83 37.35 o -5 7 0 88.42 148.48 57.22 o -4 7 0 216.30 130.58 39.34 o -3 7 0 1.90 -26.32 22.13 o -2 7 0 1301.66 1411.45 179.51 o -1 7 0 1169.50 1032.69 132.31 o 0 7 0 26.34 61.71 21.14 o 1 7 0 945.53 1015.16 128.41 o 2 7 0 40.17 20.22 44.35 o 3 7 0 1911.43 2073.41 355.52 o 4 7 0 1850.94 1778.49 307.98 o 5 7 0 783.24 649.80 131.71 o 6 7 0 6.65 -26.80 41.49 o 7 7 0 12.79 -0.43 43.66 o 8 7 0 43.59 -10.74 53.10 o 9 7 0 25.72 -59.46 47.02 o -7 8 0 71.29 62.09 39.86 o -6 8 0 28.18 83.02 60.36 o -5 8 0 6.89 33.23 53.75 o -4 8 0 0.46 15.63 31.43 o -3 8 0 85.21 77.74 47.23 o -2 8 0 472.37 524.27 79.84 o -1 8 0 146.37 84.16 29.12 o 0 8 0 2341.54 2119.27 263.51 o 1 8 0 29.72 -11.34 22.28 o 2 8 0 288.45 322.84 48.16 o 3 8 0 1.17 -33.81 22.54 o 4 8 0 854.98 1144.64 211.18 o 5 8 0 753.42 832.63 162.82 o 6 8 0 235.01 192.65 68.02 o 7 8 0 209.50 297.02 88.23 o 8 8 0 43.36 24.55 56.69 o 9 8 0 70.18 -34.26 52.54 o -6 9 0 28.61 63.17 39.77 o -5 9 0 16.99 32.41 38.06 o -4 9 0 142.97 162.12 79.13 o -3 9 0 269.98 276.71 55.57 o -2 9 0 46.58 60.51 35.41 o -1 9 0 195.28 281.34 79.92 o 0 9 0 370.22 431.44 66.18 o 1 9 0 439.23 486.47 82.81 o 2 9 0 27.68 -23.84 34.19 o 3 9 0 1170.11 1135.09 202.57 o 4 9 0 611.21 605.70 125.66 o 5 9 0 230.61 314.39 83.45 o 6 9 0 8.11 26.68 51.95 o 7 9 0 556.47 689.79 151.41 o 8 9 0 321.97 368.47 109.00 o 9 9 0 0.03 -53.02 56.10 o -6 10 0 1.63 20.17 36.11 o -5 10 0 94.62 174.34 54.65 o -4 10 0 3.24 36.87 39.04 o -3 10 0 34.19 67.78 43.39 o -2 10 0 671.00 850.36 121.89 o -1 10 0 205.66 187.13 86.10 o 0 10 0 221.51 217.43 68.63 o 1 10 0 0.75 -19.11 37.54 o 2 10 0 617.18 703.06 144.02 o 3 10 0 351.34 301.25 82.03 o 4 10 0 350.03 460.22 105.81 o 5 10 0 281.31 391.21 96.05 o 6 10 0 167.53 81.60 58.19 o 7 10 0 6.12 -69.11 46.07 o 8 10 0 28.14 -35.84 59.69 o 9 10 0 149.83 161.30 86.61 o -5 11 0 9.37 63.56 70.35 o -4 11 0 95.09 70.81 45.67 o -3 11 0 140.57 152.98 48.97 o -2 11 0 9.13 -40.28 26.86 o -1 11 0 72.61 131.61 61.94 o 0 11 0 942.19 1021.39 199.61 o 1 11 0 357.07 445.06 101.54 o 2 11 0 0.10 -61.15 41.77 o 3 11 0 378.97 512.41 117.65 o 4 11 0 91.86 25.82 48.79 o 5 11 0 155.94 40.54 49.90 o 6 11 0 45.00 -59.69 44.14 o 7 11 0 419.17 332.67 99.92 o 8 11 0 135.91 194.74 85.51 o -4 12 0 18.87 18.40 62.30 o -3 12 0 105.05 95.84 41.61 o -2 12 0 75.39 24.04 50.93 o -1 12 0 1.28 -18.56 43.94 o 0 12 0 2.16 -48.03 32.02 o 1 12 0 77.14 94.67 54.60 o 2 12 0 771.80 659.55 143.04 o 3 12 0 815.55 977.96 192.94 o 4 12 0 4.22 -12.91 47.49 o 5 12 0 66.06 -6.83 47.53 o 6 12 0 6.79 34.15 55.39 o 7 12 0 10.19 60.01 58.98 o 8 12 0 1.77 -50.10 65.06 o -3 13 0 68.58 -47.73 52.55 o -2 13 0 10.70 10.07 58.47 o -1 13 0 3.25 58.98 53.65 o 0 13 0 258.78 507.28 120.65 o 1 13 0 101.77 91.15 56.26 o 2 13 0 70.43 74.89 58.47 o 3 13 0 197.79 385.61 102.80 o 4 13 0 137.66 55.98 57.72 o 5 13 0 69.46 -9.83 56.26 o 6 13 0 76.40 147.60 70.78 o 7 13 0 7.94 -49.86 55.39 o -2 14 0 67.22 46.35 64.78 o -1 14 0 8.71 66.52 65.22 o 0 14 0 3.60 4.78 50.65 o 1 14 0 6.15 -19.23 51.04 o 2 14 0 77.89 99.36 67.27 o 3 14 0 74.83 89.73 62.93 o 4 14 0 44.25 174.33 75.95 o 5 14 0 62.15 -77.46 51.64 o 6 14 0 11.68 35.57 59.73 o 0 15 0 27.98 78.24 62.30 o 1 15 0 106.17 126.36 71.10 o 2 15 0 2.42 12.32 56.81 o 3 15 0 89.35 180.41 79.43 o 4 15 0 23.30 47.61 62.41 o 5 15 0 35.21 129.84 80.02 o -4 -15 1 23.00 -81.61 54.40 o -3 -15 1 49.28 102.84 72.48 o -2 -15 1 43.72 2.53 57.99 o -1 -15 1 20.02 -17.49 57.79 o -6 -14 1 131.57 143.62 78.64 o -5 -14 1 4.33 -63.01 52.47 o -4 -14 1 79.26 23.84 55.58 o -3 -14 1 1.33 38.84 61.94 o -2 -14 1 125.97 159.33 70.15 o -1 -14 1 62.54 103.07 64.43 o 0 -14 1 0.51 -68.38 48.17 o 1 -14 1 0.57 0.12 56.10 o -7 -13 1 109.33 141.29 78.60 o -6 -13 1 3.77 -70.31 51.36 o -5 -13 1 85.98 89.34 62.14 o -4 -13 1 0.23 -32.69 50.21 o -3 -13 1 356.96 517.62 123.41 o -2 -13 1 23.04 -10.34 44.96 o -1 -13 1 52.82 110.30 67.86 o 0 -13 1 489.72 620.59 138.65 o 1 -13 1 13.86 5.01 52.82 o 2 -13 1 34.09 -30.95 54.68 o 3 -13 1 0.59 -29.33 57.95 o -8 -12 1 98.94 -13.70 73.66 o -7 -12 1 22.24 -25.70 51.91 o -6 -12 1 59.11 67.27 59.85 o -5 -12 1 3.84 -24.51 45.99 o -4 -12 1 215.69 295.96 87.84 o -3 -12 1 18.01 57.68 54.04 o -2 -12 1 242.23 313.36 89.89 o -1 -12 1 316.07 363.86 94.03 o 0 -12 1 31.81 -53.22 41.41 o 1 -12 1 2.45 15.75 47.45 o 2 -12 1 23.45 23.02 51.60 o 3 -12 1 7.49 42.28 39.94 o 4 -12 1 2.35 0.73 40.77 o -8 -11 1 3.84 -16.90 64.82 o -7 -11 1 10.83 2.76 57.28 o -6 -11 1 27.97 101.02 58.90 o -5 -11 1 11.63 -40.39 40.03 o -4 -11 1 271.27 411.30 100.32 o -3 -11 1 1562.91 1536.92 273.95 o -2 -11 1 237.23 297.62 84.95 o -1 -11 1 129.91 77.10 54.64 o 0 -11 1 831.13 1185.03 225.31 o 1 -11 1 6.91 -29.84 44.06 o 2 -11 1 115.60 86.39 59.35 o 3 -11 1 0.58 -1.48 32.62 o 4 -11 1 226.27 243.08 59.69 o 5 -11 1 44.39 4.12 67.33 o -9 -10 1 289.06 336.34 114.48 o -8 -10 1 550.54 640.48 151.41 o -7 -10 1 18.05 -48.64 53.26 o -6 -10 1 141.86 201.57 73.90 o -5 -10 1 0.16 -23.84 38.45 o -4 -10 1 565.78 502.97 115.12 o -3 -10 1 4.22 -17.13 42.67 o -2 -10 1 377.25 483.87 109.40 o -1 -10 1 293.42 335.83 89.45 o 0 -10 1 128.29 105.07 44.41 o 1 -10 1 1107.14 1173.87 156.39 o 2 -10 1 0.12 -14.97 27.70 o 3 -10 1 49.43 109.38 41.24 o 4 -10 1 8.79 -37.63 36.95 o 5 -10 1 17.37 -14.29 39.28 o -9 -9 1 34.72 36.36 71.61 o -8 -9 1 109.70 56.37 63.64 o -7 -9 1 62.52 1.74 57.04 o -6 -9 1 8.60 18.91 53.97 o -5 -9 1 1462.99 1383.30 247.22 o -4 -9 1 99.49 19.38 43.31 o -3 -9 1 382.28 357.89 87.80 o -2 -9 1 460.48 511.31 109.36 o -1 -9 1 31.06 30.45 39.50 o 0 -9 1 74.28 80.83 29.16 o 1 -9 1 188.86 167.73 40.82 o 2 -9 1 1052.86 1223.44 164.43 o 3 -9 1 45.87 13.69 29.03 o 4 -9 1 90.83 106.71 41.78 o 5 -9 1 4.09 -24.77 36.79 o 6 -9 1 56.02 83.50 46.61 o -9 -8 1 305.04 323.47 107.46 o -8 -8 1 285.04 152.34 75.99 o -7 -8 1 55.34 -5.37 49.11 o -6 -8 1 120.07 146.74 62.06 o -5 -8 1 46.03 99.99 54.60 o -4 -8 1 3106.58 2876.27 492.16 o -3 -8 1 1587.14 1410.97 247.42 o -2 -8 1 34.56 13.38 32.98 o -1 -8 1 57.47 48.98 21.17 o 0 -8 1 51.31 39.76 21.96 o 1 -8 1 843.17 884.51 120.50 o 2 -8 1 4.29 5.97 35.98 o 3 -8 1 170.95 257.86 52.50 o 4 -8 1 3.71 -10.21 29.03 o 5 -8 1 260.08 320.44 65.19 o 6 -8 1 10.14 -42.06 42.16 o -9 -7 1 0.57 -58.08 49.63 o -8 -7 1 167.39 113.81 66.32 o -7 -7 1 47.26 27.20 48.48 o -6 -7 1 28.00 -20.41 42.28 o -5 -7 1 984.26 1017.00 192.27 o -4 -7 1 2.93 -24.43 30.67 o -3 -7 1 584.58 502.60 68.09 o -2 -7 1 4.29 -21.15 19.62 o -1 -7 1 7.81 -2.33 15.63 o 0 -7 1 189.37 188.38 54.79 o 1 -7 1 456.06 593.30 83.23 o 2 -7 1 40.61 44.29 25.94 o 3 -7 1 280.00 388.92 141.92 o 4 -7 1 26.22 30.72 30.22 o 5 -7 1 21.93 -27.37 29.46 o 6 -7 1 99.69 166.22 51.21 o 7 -7 1 45.45 -56.02 60.44 o -9 -6 1 227.24 324.77 95.65 o -8 -6 1 75.49 132.32 63.72 o -7 -6 1 213.08 377.20 96.28 o -6 -6 1 67.20 24.87 47.06 o -5 -6 1 185.04 261.84 48.12 o -4 -6 1 1301.39 1274.69 160.50 o -3 -6 1 27.69 8.82 19.88 o -2 -6 1 2641.27 2914.22 357.58 o -1 -6 1 956.58 989.97 125.17 o 0 -6 1 1555.05 1488.57 185.85 o 1 -6 1 5020.71 4831.24 592.10 o 2 -6 1 24.84 -15.06 18.61 o 3 -6 1 693.62 804.20 291.62 o 4 -6 1 443.40 451.57 73.47 o 5 -6 1 373.85 378.95 69.52 o 6 -6 1 22.66 73.01 40.81 o 7 -6 1 31.43 21.08 62.69 o 8 -6 1 144.09 138.09 48.59 o -10 -5 1 198.08 211.00 69.88 o -9 -5 1 72.34 147.09 60.87 o -8 -5 1 100.98 135.80 57.04 o -7 -5 1 250.22 323.19 83.93 o -6 -5 1 155.08 216.37 45.88 o -5 -5 1 299.39 244.35 45.30 o -4 -5 1 116.22 185.44 36.37 o -3 -5 1 2752.90 2666.69 326.36 o -2 -5 1 36.23 51.19 28.76 o -1 -5 1 3171.30 3281.84 401.47 o 0 -5 1 2222.81 1880.43 231.89 o 1 -5 1 3121.92 3314.12 406.94 o 2 -5 1 262.42 220.99 39.89 o 3 -5 1 1285.69 1162.35 148.09 o 4 -5 1 287.23 282.04 52.55 o 5 -5 1 160.15 129.93 47.85 o 6 -5 1 3.28 -11.53 46.78 o 7 -5 1 5.03 -67.21 44.81 o 8 -5 1 12.18 63.38 44.00 o -8 -4 1 292.99 312.77 90.24 o -7 -4 1 123.28 224.74 72.16 o -6 -4 1 542.00 681.03 98.41 o -5 -4 1 6.75 -5.18 33.14 o -4 -4 1 6481.09 6245.01 762.85 o -3 -4 1 778.78 682.97 87.69 o -2 -4 1 263.37 322.65 74.37 o -1 -4 1 4592.05 4715.27 575.19 o 0 -4 1 1907.42 1702.45 210.31 o 1 -4 1 3524.88 3429.56 419.97 o 2 -4 1 765.28 685.33 91.09 o 3 -4 1 697.87 866.20 116.62 o 4 -4 1 758.79 811.48 111.10 o 5 -4 1 578.21 643.02 95.36 o 6 -4 1 44.81 1.03 49.62 o 7 -4 1 272.47 276.06 92.57 o 8 -4 1 33.23 55.89 41.96 o -9 -3 1 377.11 518.57 128.47 o -8 -3 1 114.87 299.39 89.49 o -7 -3 1 253.69 241.01 76.50 o -6 -3 1 27.84 23.41 37.23 o -5 -3 1 2349.88 1912.37 346.87 o -4 -3 1 466.33 483.20 98.46 o -3 -3 1 4646.11 4440.43 789.48 o -2 -3 1 5898.51 6098.16 743.11 o -1 -3 1 2711.21 2610.75 319.16 o 0 -3 1 4181.88 4522.63 551.21 o 1 -3 1 1580.94 1439.29 177.39 o 2 -3 1 40.90 25.85 16.36 o 3 -3 1 2.33 -9.83 10.11 o 4 -3 1 727.91 692.97 77.28 o 5 -3 1 528.49 615.73 133.09 o 6 -3 1 97.69 27.47 47.45 o 7 -3 1 29.60 28.62 50.25 o 8 -3 1 3.17 65.82 41.36 o 9 -3 1 29.80 72.39 58.68 o -10 -2 1 15.30 35.45 79.19 o -9 -2 1 101.90 163.71 73.90 o -8 -2 1 145.18 143.10 62.41 o -7 -2 1 42.49 41.29 46.39 o -6 -2 1 718.90 972.06 142.24 o -5 -2 1 0.98 3.24 22.15 o -4 -2 1 4442.57 4440.08 791.65 o -3 -2 1 386.01 464.60 92.62 o -2 -2 1 11155.94 10800.27 1313.11 o -1 -2 1 11679.17 11771.97 1431.04 o 0 -2 1 1914.17 1876.34 229.90 o 1 -2 1 2873.49 2723.84 333.67 o 2 -2 1 550.60 644.29 67.72 o 3 -2 1 317.72 367.03 54.37 o 4 -2 1 396.75 417.62 93.73 o 5 -2 1 1782.05 1741.66 320.93 o 6 -2 1 444.65 426.94 106.16 o 7 -2 1 699.79 820.87 177.70 o 8 -2 1 269.13 207.15 60.35 o 9 -2 1 0.36 28.95 102.27 o -9 -1 1 66.32 51.60 66.60 o -8 -1 1 217.10 239.58 81.28 o -7 -1 1 96.23 137.21 44.51 o -6 -1 1 643.80 821.00 124.13 o -5 -1 1 1536.38 1198.56 165.47 o -4 -1 1 2.97 -9.49 17.83 o -3 -1 1 1086.59 1253.35 167.93 o -2 -1 1 700.15 560.62 106.24 o -1 -1 1 5224.51 5121.47 623.04 o 0 -1 1 5952.60 5819.31 707.71 o 1 -1 1 2958.66 2776.66 339.03 o 2 -1 1 19486.09 20623.46 2503.57 o 3 -1 1 1840.93 1889.43 341.19 o 4 -1 1 66.17 50.02 30.12 o 5 -1 1 64.60 55.19 38.02 o 6 -1 1 14.52 -35.29 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