# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_2008src1017 _shelx_title ' 2008src1017 in P-1' _shelx_refln_list_code 4 _shelx_F_calc_maximum 131.53 _exptl_crystal_F_000 420.00 _reflns_d_resolution_high 0.7701 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 10.6069 _cell_length_b 10.7107 _cell_length_c 10.7782 _cell_angle_alpha 83.058 _cell_angle_beta 64.192 _cell_angle_gamma 88.751 _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 30.21 42.84 8.33 o 3 0 0 516.22 547.75 25.64 o 4 0 0 2590.04 2772.13 98.88 o 5 0 0 122.10 129.91 15.71 o 6 0 0 1046.31 1095.40 50.28 o 7 0 0 233.90 207.24 14.68 o 8 0 0 45.23 55.62 13.33 o 9 0 0 29.18 67.57 23.88 o 10 0 0 542.79 544.09 43.78 o 11 0 0 65.10 -86.69 104.87 o 12 0 0 21.01 372.26 175.59 o -12 1 0 8.23 -21.78 42.25 o -11 1 0 0.26 173.12 126.09 o -10 1 0 194.44 198.31 26.63 o -9 1 0 11.23 42.96 24.39 o -8 1 0 78.89 90.24 25.76 o -7 1 0 87.44 93.07 15.25 o -6 1 0 261.36 288.78 16.73 o -5 1 0 20.26 12.38 10.64 o -4 1 0 1343.96 1347.35 41.45 o -3 1 0 4402.70 4703.44 133.85 o -2 1 0 2597.43 2567.86 88.81 o 1 1 0 37.56 53.57 13.69 o 2 1 0 469.52 499.70 21.15 o 3 1 0 351.86 350.99 22.68 o 4 1 0 329.25 376.65 17.70 o 5 1 0 6.66 8.27 9.09 o 6 1 0 741.41 646.57 42.87 o 7 1 0 551.37 503.73 21.15 o 8 1 0 124.29 152.96 12.90 o 9 1 0 98.60 87.53 23.34 o 10 1 0 5.35 -40.43 51.72 o 11 1 0 10.71 57.96 45.08 o 12 1 0 8.44 5.05 131.27 o -12 2 0 4.55 24.58 63.79 o -11 2 0 16.74 130.60 33.04 o -10 2 0 241.10 277.84 36.41 o -9 2 0 0.41 -5.10 22.07 o -8 2 0 125.75 102.51 19.68 o -7 2 0 1185.49 1148.28 64.72 o -6 2 0 389.28 448.35 26.12 o -5 2 0 11.97 6.63 13.29 o -4 2 0 467.52 416.06 31.56 o -3 2 0 7223.52 7486.04 208.23 o -2 2 0 4015.83 3965.39 121.18 o -1 2 0 2666.65 2554.74 119.86 o 0 2 0 1268.91 1206.35 71.37 o 1 2 0 0.24 0.40 13.89 o 2 2 0 3851.09 3695.56 96.56 o 3 2 0 2786.98 2600.41 69.58 o 4 2 0 169.00 192.60 8.30 o 5 2 0 211.58 277.39 17.78 o 6 2 0 755.94 764.59 24.77 o 7 2 0 0.33 1.19 9.64 o 8 2 0 155.90 197.27 16.77 o 9 2 0 83.22 85.69 12.83 o 10 2 0 18.05 45.98 12.45 o 11 2 0 5.09 304.51 102.14 o 12 2 0 41.17 198.32 86.20 o -12 3 0 19.60 41.97 151.43 o -11 3 0 67.63 168.57 36.99 o -10 3 0 5.48 45.17 42.43 o -9 3 0 123.91 169.63 27.33 o -8 3 0 189.62 207.54 22.50 o -7 3 0 267.34 223.64 26.62 o -6 3 0 11.02 62.12 12.89 o -5 3 0 0.15 11.61 11.36 o -4 3 0 613.42 599.70 31.60 o -3 3 0 253.02 271.60 27.58 o -2 3 0 2.34 -13.35 27.44 o -1 3 0 393.78 377.71 22.81 o 0 3 0 1855.08 1904.63 69.00 o 1 3 0 1512.94 1561.90 46.34 o 2 3 0 271.17 357.16 22.42 o 3 3 0 7.52 5.99 13.27 o 4 3 0 6.85 -10.28 19.15 o 5 3 0 223.49 140.79 8.17 o 6 3 0 0.03 15.09 31.19 o 7 3 0 335.72 318.18 12.79 o 8 3 0 158.74 159.56 16.92 o 9 3 0 104.75 122.87 35.25 o 10 3 0 5.77 -64.41 94.07 o 11 3 0 11.96 14.50 62.92 o 12 3 0 32.53 1.20 69.64 o -11 4 0 94.15 60.18 37.93 o -10 4 0 192.43 211.73 41.54 o -9 4 0 366.41 197.60 52.61 o -8 4 0 166.66 125.66 23.47 o -7 4 0 576.88 631.18 38.00 o -6 4 0 23.95 26.93 15.13 o -5 4 0 570.95 518.65 25.41 o -4 4 0 3129.71 3025.48 102.45 o -3 4 0 219.43 260.34 17.64 o -2 4 0 182.50 256.39 31.54 o -1 4 0 1059.98 1104.02 46.19 o 0 4 0 347.66 347.77 21.43 o 1 4 0 4.89 2.99 19.78 o 2 4 0 6633.60 6819.48 208.22 o 3 4 0 541.90 522.74 29.51 o 4 4 0 313.82 196.33 36.03 o 5 4 0 487.49 380.33 68.99 o 6 4 0 1217.58 1090.68 102.17 o 7 4 0 168.33 200.25 56.63 o 8 4 0 24.90 85.02 36.93 o 9 4 0 182.28 242.69 48.13 o 10 4 0 55.13 141.55 52.05 o 11 4 0 1.66 130.23 82.40 o -11 5 0 176.87 204.19 48.09 o -10 5 0 3.96 31.34 30.43 o -9 5 0 1.78 -5.52 70.42 o -8 5 0 400.12 395.27 40.62 o -7 5 0 127.83 105.42 28.02 o -6 5 0 305.04 342.38 29.89 o -5 5 0 1497.10 1509.02 55.84 o -4 5 0 681.13 620.84 30.51 o -3 5 0 111.48 32.10 33.21 o -2 5 0 2.83 -11.45 12.08 o -1 5 0 52.11 -0.64 13.47 o 0 5 0 51.00 41.50 20.93 o 1 5 0 0.22 38.93 14.71 o 2 5 0 1708.79 1567.53 60.54 o 3 5 0 54.99 20.75 12.22 o 4 5 0 0.78 185.36 120.70 o 5 5 0 912.58 726.71 104.31 o 6 5 0 32.29 38.02 26.79 o 7 5 0 4.43 4.87 23.40 o 8 5 0 362.94 475.04 45.82 o 9 5 0 0.00 16.35 31.11 o 10 5 0 30.80 48.97 43.67 o 11 5 0 13.03 4.65 145.93 o -11 6 0 1.69 81.84 41.80 o -10 6 0 32.69 250.47 199.81 o -9 6 0 22.47 58.05 31.83 o -8 6 0 204.14 245.66 47.54 o -7 6 0 0.00 240.55 190.07 o -6 6 0 184.16 178.52 28.94 o -5 6 0 382.04 320.89 54.13 o -4 6 0 44.62 48.22 20.15 o -3 6 0 1253.54 1256.89 65.18 o -2 6 0 0.05 -9.36 15.60 o -1 6 0 1128.97 1046.36 46.47 o 0 6 0 108.52 101.66 20.63 o 1 6 0 0.42 113.45 89.14 o 2 6 0 119.47 136.27 11.10 o 3 6 0 37.58 15.46 11.82 o 4 6 0 346.28 322.97 15.33 o 5 6 0 47.53 65.89 33.90 o 6 6 0 9.48 -36.21 24.14 o 7 6 0 426.96 486.61 65.49 o 8 6 0 7.50 -15.82 32.94 o 9 6 0 67.94 81.41 71.30 o 10 6 0 151.96 147.20 63.02 o -10 7 0 0.22 -35.38 28.99 o -9 7 0 24.89 21.83 29.61 o -8 7 0 239.09 333.98 40.34 o -7 7 0 23.28 34.00 28.15 o -6 7 0 6.99 -17.53 20.43 o -5 7 0 650.66 603.46 55.72 o -4 7 0 172.53 145.72 38.10 o -3 7 0 20.05 -2.11 21.27 o -2 7 0 634.69 491.56 38.48 o -1 7 0 135.13 95.86 28.11 o 0 7 0 209.33 161.92 16.06 o 1 7 0 1025.24 1165.58 61.86 o 2 7 0 4.15 11.50 28.86 o 3 7 0 301.07 308.68 14.57 o 4 7 0 12.90 27.34 29.83 o 5 7 0 691.27 741.64 48.10 o 6 7 0 281.00 309.77 124.51 o 7 7 0 1.49 42.21 27.85 o 8 7 0 64.07 77.75 32.30 o 9 7 0 20.58 186.51 54.08 o 10 7 0 194.34 56.61 45.13 o -10 8 0 39.43 -5.02 29.82 o -9 8 0 34.75 -35.64 31.68 o -8 8 0 104.62 79.58 50.81 o -7 8 0 251.34 259.93 38.84 o -6 8 0 3.18 -10.65 50.53 o -5 8 0 165.65 182.68 28.45 o -4 8 0 0.00 116.82 50.44 o -3 8 0 185.31 272.88 52.60 o -2 8 0 34.24 27.19 15.03 o -1 8 0 134.17 49.32 50.08 o 0 8 0 25.05 85.27 30.80 o 1 8 0 13.07 -4.90 42.81 o 2 8 0 118.20 91.89 16.78 o 3 8 0 149.45 134.61 21.63 o 4 8 0 209.22 124.77 16.77 o 5 8 0 4.11 1.36 20.24 o 6 8 0 29.29 -34.73 157.56 o 7 8 0 106.40 -31.40 167.53 o 8 8 0 141.37 395.15 112.24 o 9 8 0 48.55 85.68 40.82 o -9 9 0 133.56 147.93 51.00 o -8 9 0 13.04 36.53 51.15 o -7 9 0 20.53 81.11 30.15 o -6 9 0 46.06 160.96 83.51 o -5 9 0 221.19 203.03 69.54 o -4 9 0 49.66 85.17 82.51 o -3 9 0 93.03 105.96 23.46 o -2 9 0 772.94 717.97 48.68 o -1 9 0 13.72 9.85 20.10 o 0 9 0 14.05 46.95 24.57 o 1 9 0 699.20 651.43 43.75 o 2 9 0 184.66 246.39 27.09 o 3 9 0 121.67 28.90 41.38 o 4 9 0 0.95 23.98 19.71 o 5 9 0 29.59 26.20 12.82 o 6 9 0 36.60 81.90 32.29 o 7 9 0 321.82 393.79 53.13 o 8 9 0 1.62 -83.85 55.90 o 9 9 0 15.15 15.04 78.06 o -8 10 0 6.97 -0.15 38.62 o -7 10 0 25.42 59.34 51.35 o -6 10 0 20.56 0.36 39.88 o -5 10 0 6.77 35.66 56.11 o -4 10 0 0.01 32.10 33.67 o -3 10 0 23.61 151.04 47.99 o -2 10 0 0.38 113.22 42.53 o -1 10 0 243.95 262.43 51.65 o 0 10 0 29.11 -37.67 71.04 o 1 10 0 34.29 158.85 83.72 o 2 10 0 30.15 79.57 52.62 o 3 10 0 19.65 89.43 67.26 o 4 10 0 4.90 107.13 75.41 o 5 10 0 37.31 13.25 150.61 o 6 10 0 32.14 360.36 225.51 o 7 10 0 103.19 14.03 167.23 o 8 10 0 98.41 245.52 139.80 o -7 11 0 43.19 14.80 68.86 o -6 11 0 76.83 194.01 63.25 o -4 11 0 11.76 54.26 42.58 o -3 11 0 95.46 -14.24 34.37 o -2 11 0 38.54 16.94 35.76 o -1 11 0 342.69 363.87 55.63 o 0 11 0 76.91 19.02 36.25 o 1 11 0 10.33 -38.27 51.96 o 2 11 0 94.83 130.99 35.42 o 3 11 0 45.82 481.59 273.22 o 4 11 0 275.65 407.82 113.51 o 5 11 0 222.25 -37.68 207.14 o 7 11 0 38.99 217.87 129.38 o -6 12 0 39.01 -46.18 33.52 o -5 12 0 3.17 53.96 40.38 o -4 12 0 3.91 99.95 77.90 o -3 12 0 83.64 225.81 46.32 o -2 12 0 0.10 11.21 62.93 o -1 12 0 28.66 -15.32 108.72 o 1 12 0 97.92 789.66 358.92 o 2 12 0 45.62 40.73 85.48 o 3 12 0 19.87 16.72 252.61 o 4 12 0 1.64 -12.87 37.35 o -4 13 0 14.66 40.31 52.78 o -3 13 0 86.22 80.13 45.40 o -2 13 0 173.24 321.15 45.31 o -1 13 0 12.18 85.12 88.70 o 0 13 0 56.69 47.48 66.79 o 1 13 0 89.45 41.09 302.34 o 2 13 0 96.66 133.23 65.50 o 3 13 0 10.24 -24.29 53.63 o -2 -13 1 0.32 153.58 64.10 o -1 -13 1 203.20 412.23 89.76 o 1 -13 1 260.47 -210.27 285.98 o 2 -13 1 67.57 85.99 77.24 o 3 -13 1 20.01 8.78 45.44 o 4 -13 1 14.84 84.82 43.38 o -2 -12 1 32.74 207.63 226.75 o -1 -12 1 64.94 193.66 49.04 o 0 -12 1 56.34 70.31 129.12 o 1 -12 1 29.56 762.35 281.24 o 2 -12 1 10.93 14.37 31.54 o 3 -12 1 80.26 37.76 58.07 o 4 -12 1 0.02 20.45 35.02 o 5 -12 1 31.86 10.52 34.22 o 6 -12 1 0.78 -3.96 30.55 o -5 -11 1 107.98 128.59 197.12 o -4 -11 1 1.96 -34.57 58.65 o -3 -11 1 0.94 -7.11 68.01 o -2 -11 1 96.35 113.90 60.13 o -1 -11 1 57.96 26.90 33.42 o 0 -11 1 74.10 -302.51 226.00 o 1 -11 1 25.15 -19.57 134.12 o 2 -11 1 253.69 308.15 40.62 o 5 -11 1 20.28 -112.95 75.30 o 6 -11 1 103.39 239.65 76.31 o 7 -11 1 25.60 -53.02 54.39 o 8 -11 1 19.40 -44.92 34.95 o -7 -10 1 70.57 43.62 50.88 o -6 -10 1 32.03 -94.61 199.31 o -5 -10 1 164.45 -65.54 219.00 o -4 -10 1 85.41 86.19 25.91 o -3 -10 1 189.56 138.39 47.42 o -2 -10 1 60.29 68.13 36.17 o -1 -10 1 50.09 15.20 19.89 o 0 -10 1 1049.70 1136.60 76.49 o 1 -10 1 30.62 39.98 20.94 o 2 -10 1 1.21 134.42 54.56 o 3 -10 1 216.57 280.40 21.69 o 4 -10 1 10.79 154.76 121.94 o 6 -10 1 64.44 62.50 33.08 o 7 -10 1 3.53 99.06 44.58 o 8 -10 1 24.87 70.39 48.60 o 9 -10 1 3.55 100.36 42.40 o -8 -9 1 122.91 74.11 81.98 o -7 -9 1 22.42 107.03 58.49 o -6 -9 1 28.47 -14.27 25.18 o -5 -9 1 47.29 757.23 246.13 o -4 -9 1 10.40 76.68 80.60 o -3 -9 1 150.93 161.49 41.60 o -2 -9 1 123.17 110.57 58.78 o -1 -9 1 63.54 14.59 18.27 o 1 -9 1 729.44 726.43 49.20 o 2 -9 1 2.13 24.59 19.66 o 3 -9 1 161.34 147.28 17.79 o 4 -9 1 4.23 2.07 23.37 o 5 -9 1 269.97 295.76 54.15 o 6 -9 1 0.28 18.07 61.30 o 7 -9 1 59.36 126.11 64.67 o 8 -9 1 68.03 67.28 34.12 o 9 -9 1 14.00 7.05 88.65 o -9 -8 1 37.73 -43.77 51.55 o -8 -8 1 90.73 154.23 36.10 o -7 -8 1 266.46 424.55 64.58 o -6 -8 1 111.52 -12.43 139.93 o -5 -8 1 246.45 219.45 39.04 o -4 -8 1 158.41 191.10 11.89 o -3 -8 1 0.01 -4.75 29.72 o -2 -8 1 208.08 172.60 14.56 o -1 -8 1 905.46 969.04 80.40 o 0 -8 1 14.77 55.67 49.34 o 1 -8 1 855.92 782.82 56.53 o 2 -8 1 399.47 448.38 53.78 o 3 -8 1 945.53 894.40 83.93 o 4 -8 1 111.44 117.24 40.73 o 5 -8 1 291.05 345.80 46.19 o 6 -8 1 20.20 -35.30 38.97 o 7 -8 1 64.11 113.86 57.63 o 8 -8 1 0.33 44.16 31.64 o 9 -8 1 30.69 -41.81 78.52 o 10 -8 1 62.17 86.39 38.34 o -9 -7 1 12.47 21.40 37.90 o -8 -7 1 56.34 104.27 36.10 o -7 -7 1 11.60 25.63 26.20 o -6 -7 1 5.12 -17.97 23.49 o -5 -7 1 57.63 -70.73 122.15 o -4 -7 1 87.13 78.96 8.33 o -3 -7 1 145.25 140.71 11.57 o -2 -7 1 413.56 425.39 32.87 o -1 -7 1 184.03 240.22 18.60 o 0 -7 1 1026.21 923.42 48.22 o 1 -7 1 49.67 -15.26 54.49 o 2 -7 1 1.14 38.33 18.75 o 3 -7 1 19.68 4.61 17.35 o 4 -7 1 27.29 107.25 24.53 o 5 -7 1 17.43 89.70 27.51 o 6 -7 1 24.29 128.55 42.20 o 7 -7 1 26.64 -2.33 63.86 o 8 -7 1 2.69 79.37 28.55 o 9 -7 1 41.03 74.52 48.03 o 10 -7 1 113.37 17.00 64.18 o 11 -7 1 5.88 2.61 31.16 o -10 -6 1 0.49 118.15 52.88 o -9 -6 1 126.25 68.31 64.55 o -8 -6 1 208.43 358.50 44.93 o -7 -6 1 129.49 210.87 75.56 o -6 -6 1 396.28 465.77 62.81 o -5 -6 1 58.23 412.44 171.70 o -4 -6 1 888.49 445.34 21.01 o -3 -6 1 1753.62 1807.60 58.34 o -2 -6 1 100.54 94.89 10.05 o -1 -6 1 415.92 380.54 25.03 o 0 -6 1 72.53 -29.57 64.00 o 1 -6 1 302.44 300.82 24.23 o 2 -6 1 1828.82 1839.03 74.72 o 3 -6 1 39.05 24.62 14.02 o 4 -6 1 399.77 371.66 23.93 o 5 -6 1 14.73 -1.38 27.40 o 6 -6 1 250.72 336.11 78.09 o 7 -6 1 435.82 380.06 48.28 o 8 -6 1 83.90 134.25 27.14 o 9 -6 1 1.33 261.14 120.65 o 10 -6 1 151.66 232.36 37.71 o 11 -6 1 12.17 95.28 53.42 o -10 -5 1 10.10 -29.22 37.00 o -9 -5 1 44.81 115.66 36.76 o -8 -5 1 467.79 381.79 55.17 o -7 -5 1 239.87 405.70 45.27 o -6 -5 1 545.96 429.16 48.90 o -5 -5 1 46.95 221.14 264.81 o -4 -5 1 101.61 22.66 93.97 o -3 -5 1 4.66 6.00 13.14 o -2 -5 1 3.49 180.69 143.91 o -1 -5 1 270.87 242.64 17.93 o 0 -5 1 180.73 213.01 35.25 o 1 -5 1 347.60 343.23 19.90 o 2 -5 1 87.56 52.33 40.55 o 3 -5 1 631.95 582.64 32.72 o 4 -5 1 516.04 389.26 31.52 o 5 -5 1 51.78 9.09 14.23 o 6 -5 1 75.88 86.25 20.53 o 7 -5 1 21.72 9.64 25.64 o 8 -5 1 1.23 -4.97 40.32 o 9 -5 1 279.70 358.80 69.59 o 10 -5 1 29.56 60.75 54.44 o 11 -5 1 36.37 205.43 77.37 o 12 -5 1 2.26 151.90 75.37 o -11 -4 1 14.02 163.99 63.90 o -10 -4 1 296.12 211.94 64.53 o -9 -4 1 122.51 53.62 41.22 o -8 -4 1 174.70 165.98 35.63 o -7 -4 1 5.27 11.42 29.35 o -6 -4 1 2330.00 2580.26 238.27 o -5 -4 1 714.68 676.76 81.74 o -4 -4 1 25.15 51.80 25.88 o -3 -4 1 679.43 477.72 39.81 o -2 -4 1 1230.54 1230.21 45.37 o -1 -4 1 2581.99 2819.89 95.42 o 0 -4 1 1848.80 1636.43 70.39 o 1 -4 1 22.93 12.94 14.49 o 2 -4 1 33.47 56.91 22.74 o 3 -4 1 257.45 225.98 17.52 o 4 -4 1 2152.84 2031.90 73.92 o 5 -4 1 6.65 27.68 15.76 o 6 -4 1 132.50 116.09 14.39 o 7 -4 1 602.45 586.16 47.92 o 8 -4 1 118.97 90.42 24.74 o 9 -4 1 1.56 46.37 19.81 o 10 -4 1 179.79 214.79 44.28 o 11 -4 1 24.06 19.56 28.75 o 12 -4 1 0.77 78.47 65.61 o -11 -3 1 0.04 -27.11 58.65 o -10 -3 1 206.78 169.30 67.40 o -9 -3 1 10.14 23.73 46.62 o -8 -3 1 114.08 50.32 32.33 o -7 -3 1 45.20 16.56 43.72 o -6 -3 1 285.33 299.15 46.19 o -5 -3 1 21.22 34.53 49.28 o -4 -3 1 25.35 109.86 40.45 o -3 -3 1 89.82 340.05 91.58 o -2 -3 1 2366.30 2389.69 76.51 o -1 -3 1 52.48 14.90 26.56 o 0 -3 1 564.57 596.28 21.94 o 1 -3 1 3387.13 3418.43 97.28 o 2 -3 1 246.01 247.94 14.78 o 3 -3 1 399.06 307.12 27.34 o 4 -3 1 998.10 934.78 38.00 o 5 -3 1 556.60 479.10 32.01 o 6 -3 1 795.38 720.16 42.01 o 7 -3 1 38.22 20.14 15.63 o 8 -3 1 185.27 199.91 22.81 o 9 -3 1 459.77 460.22 31.93 o 10 -3 1 31.18 -9.94 37.59 o 11 -3 1 19.89 29.64 56.73 o 12 -3 1 33.25 77.50 32.39 o -11 -2 1 7.58 -24.63 56.88 o -10 -2 1 173.91 156.45 38.13 o -9 -2 1 47.97 70.08 13.20 o -8 -2 1 0.20 8.65 7.08 o -7 -2 1 827.69 846.39 40.28 o -6 -2 1 55.93 66.32 11.29 o -5 -2 1 1886.75 1913.72 61.74 o -4 -2 1 997.29 896.84 29.25 o -3 -2 1 506.98 930.18 137.20 o -1 -2 1 227.45 269.82 26.26 o 0 -2 1 1784.01 1856.78 56.91 o 1 -2 1 301.40 368.02 15.09 o 2 -2 1 2731.35 2777.40 77.75 o 3 -2 1 418.12 489.99 22.99 o 4 -2 1 1338.17 1281.98 50.95 o 5 -2 1 799.22 993.44 43.00 o 6 -2 1 2308.47 2139.74 82.13 o 7 -2 1 5.71 -16.43 11.97 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