# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_I _shelx_title ' AA in P2(1)/n' _shelx_refln_list_code 4 _shelx_F_calc_maximum 46.56 _exptl_crystal_F_000 144.00 _reflns_d_resolution_high 0.8331 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -y-1/2, z-1/2' _cell_length_a 5.1630 _cell_length_b 8.6220 _cell_length_c 5.6540 _cell_angle_alpha 90.000 _cell_angle_beta 105.248 _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 0 460.99 491.61 2.88 o 4 0 0 4.90 6.15 1.16 o 1 1 0 414.95 356.56 3.61 o 2 1 0 150.87 154.93 1.10 o 3 1 0 37.08 35.45 0.85 o 4 1 0 7.76 8.18 0.81 o 5 1 0 32.44 33.47 3.63 o 0 2 0 179.61 171.44 1.16 o 1 2 0 863.00 799.74 1.37 o 2 2 0 23.89 25.62 0.61 o 3 2 0 10.31 10.72 0.56 o 4 2 0 8.66 9.83 1.50 o 5 2 0 102.62 105.45 2.94 o 1 3 0 157.30 147.53 1.19 o 2 3 0 10.75 14.09 0.50 o 3 3 0 1.82 1.77 1.03 o 4 3 0 94.39 97.14 2.50 o 5 3 0 0.00 2.31 3.62 o 0 4 0 23.64 21.50 0.78 o 1 4 0 263.30 270.46 1.71 o 2 4 0 370.56 394.20 8.06 o 3 4 0 7.39 6.16 1.37 o 4 4 0 0.60 0.71 1.42 o 5 4 0 15.59 17.64 2.67 o 1 5 0 77.46 83.36 3.24 o 2 5 0 281.44 270.07 3.09 o 3 5 0 60.53 56.31 1.97 o 4 5 0 79.42 73.90 2.78 o 5 5 0 0.35 2.99 3.96 o 0 6 0 280.10 276.49 2.76 o 1 6 0 55.13 57.92 1.21 o 2 6 0 0.11 0.69 1.20 o 3 6 0 0.69 4.58 2.13 o 4 6 0 10.27 8.46 2.91 o 1 7 0 31.98 32.75 1.03 o 2 7 0 24.58 23.01 1.65 o 3 7 0 125.41 117.21 4.12 o 4 7 0 10.90 11.71 2.42 o 0 8 0 59.61 58.23 2.21 o 1 8 0 64.14 61.16 1.39 o 2 8 0 6.38 6.01 1.52 o 3 8 0 0.08 2.91 3.04 o 1 9 0 30.76 33.46 1.60 o 2 9 0 19.15 16.87 2.12 o 0 10 0 36.61 37.57 3.64 o 1 10 0 16.55 18.23 1.55 o -5 0 1 10.44 10.35 1.54 o -3 0 1 86.64 98.26 2.04 o -1 0 1 10.25 11.05 0.78 o 1 0 1 883.41 842.45 3.09 o 3 0 1 16.58 14.21 1.09 o 5 0 1 0.53 1.25 2.96 o -6 1 1 0.02 1.95 1.62 o -5 1 1 14.91 15.27 1.02 o -4 1 1 37.63 40.30 0.82 o -3 1 1 150.91 163.95 1.70 o -2 1 1 25.99 29.27 0.43 o -1 1 1 229.90 227.06 1.04 o 0 1 1 790.33 719.05 2.23 o 1 1 1 1606.74 1498.41 2.87 o 2 1 1 75.28 76.17 0.92 o 3 1 1 0.97 2.57 0.89 o 4 1 1 7.71 7.04 0.92 o 5 1 1 19.61 21.23 2.34 o -6 2 1 1.16 3.29 2.30 o -5 2 1 126.23 128.12 7.39 o -4 2 1 183.20 188.67 1.63 o -3 2 1 61.58 59.36 0.78 o -2 2 1 77.06 86.49 0.80 o -1 2 1 761.02 738.11 2.03 o 0 2 1 38.66 34.90 0.52 o 1 2 1 2167.95 2084.76 3.44 o 2 2 1 589.94 612.75 4.26 o 3 2 1 153.64 158.88 2.54 o 4 2 1 1.56 3.58 1.88 o 5 2 1 0.88 5.80 1.95 o -5 3 1 64.61 68.20 2.62 o -4 3 1 33.75 32.80 1.66 o -3 3 1 88.46 82.26 1.09 o -2 3 1 0.19 1.72 0.66 o -1 3 1 1190.55 1189.65 2.98 o 0 3 1 41.36 44.63 0.59 o 1 3 1 293.33 298.67 6.58 o 2 3 1 1.37 1.90 0.99 o 3 3 1 11.49 9.91 1.26 o 4 3 1 2.10 7.02 1.49 o 5 3 1 4.20 7.48 2.35 o -5 4 1 0.27 2.45 3.05 o -4 4 1 86.17 85.41 2.34 o -3 4 1 54.50 51.79 1.15 o -2 4 1 149.55 151.42 1.17 o -1 4 1 108.24 114.69 1.66 o 0 4 1 287.55 286.08 1.86 o 1 4 1 117.48 118.51 1.99 o 2 4 1 164.40 180.48 2.66 o 3 4 1 30.43 29.45 1.77 o 4 4 1 14.25 16.86 1.87 o 5 4 1 46.59 40.24 4.38 o -5 5 1 27.34 33.14 2.31 o -4 5 1 24.40 26.32 2.85 o -3 5 1 37.40 37.38 1.88 o -2 5 1 65.57 66.98 2.03 o -1 5 1 45.03 50.34 0.86 o 0 5 1 17.53 20.35 0.77 o 1 5 1 22.06 21.06 1.29 o 2 5 1 0.96 0.69 1.18 o 3 5 1 1.31 0.63 1.53 o 4 5 1 44.11 42.68 2.52 o -5 6 1 12.68 9.91 2.47 o -4 6 1 0.09 3.47 1.84 o -3 6 1 24.07 21.50 1.65 o -2 6 1 19.86 16.52 0.88 o -1 6 1 0.04 1.39 0.59 o 0 6 1 356.13 376.40 2.35 o 1 6 1 15.16 13.75 0.96 o 2 6 1 0.73 1.34 1.34 o 3 6 1 137.37 141.43 3.18 o 4 6 1 2.26 5.08 3.96 o -4 7 1 0.49 5.99 2.76 o -3 7 1 56.15 52.06 2.33 o -2 7 1 45.01 46.20 1.85 o -1 7 1 0.06 1.34 0.74 o 0 7 1 33.68 32.94 1.02 o 1 7 1 54.05 55.37 2.00 o 2 7 1 0.98 3.22 2.45 o 3 7 1 10.22 14.05 4.04 o 4 7 1 12.27 16.66 2.62 o -3 8 1 0.52 1.58 2.59 o -2 8 1 47.39 42.29 1.54 o -1 8 1 89.51 88.86 1.59 o 0 8 1 75.90 74.94 1.48 o 1 8 1 44.52 47.34 2.45 o 2 8 1 10.09 12.54 1.87 o 3 8 1 2.25 6.49 1.95 o -3 9 1 11.46 12.37 2.13 o -2 9 1 8.58 7.57 1.40 o -1 9 1 167.82 161.42 5.17 o 0 9 1 5.93 7.38 1.04 o 1 9 1 23.21 23.18 2.26 o 2 9 1 28.45 29.36 2.34 o -1 10 1 0.10 3.90 2.76 o 0 10 1 0.01 1.45 1.47 o 1 10 1 3.16 2.57 1.48 o -6 0 2 86.37 82.79 2.03 o -4 0 2 60.80 59.14 1.31 o -2 0 2 630.18 649.69 2.31 o 0 0 2 573.46 559.39 4.02 o 2 0 2 43.96 46.02 1.27 o 4 0 2 54.02 54.54 4.64 o -6 1 2 18.01 18.46 1.49 o -5 1 2 8.62 8.11 1.05 o -4 1 2 6.55 7.93 0.62 o -3 1 2 326.29 365.20 6.63 o -2 1 2 355.99 361.24 1.47 o -1 1 2 8.68 8.14 0.31 o 0 1 2 1065.88 1053.98 2.90 o 1 1 2 26.20 28.48 1.03 o 2 1 2 0.18 2.30 0.77 o 3 1 2 148.25 155.64 1.92 o 4 1 2 0.05 2.97 1.45 o 5 1 2 0.95 -1.83 3.46 o -6 2 2 15.39 17.70 2.90 o -5 2 2 0.44 0.61 0.74 o -4 2 2 1.71 3.58 0.63 o -3 2 2 2.98 3.27 0.46 o -2 2 2 46.84 41.97 0.77 o -1 2 2 194.18 202.28 1.96 o 0 2 2 628.00 622.19 2.37 o 1 2 2 55.99 59.99 3.17 o 2 2 2 36.67 37.89 1.46 o 3 2 2 22.31 23.85 1.67 o 4 2 2 2.61 5.04 1.82 o 5 2 2 3.26 4.95 2.20 o -5 3 2 17.39 15.95 1.30 o -4 3 2 39.76 36.43 0.94 o -3 3 2 18.91 17.65 0.61 o -2 3 2 0.09 0.93 0.44 o -1 3 2 66.06 71.53 1.03 o 0 3 2 28.77 28.32 0.53 o 1 3 2 159.29 155.61 2.19 o 2 3 2 651.17 677.64 4.92 o 3 3 2 3.53 4.01 2.11 o 4 3 2 7.83 10.15 1.98 o -5 4 2 59.34 55.17 2.41 o -4 4 2 361.23 358.60 3.78 o -3 4 2 72.15 72.59 1.50 o -2 4 2 56.74 57.13 0.94 o -1 4 2 196.58 200.10 1.26 o 0 4 2 0.30 0.00 0.38 o 1 4 2 95.08 92.46 1.12 o 2 4 2 305.56 331.54 4.72 o 3 4 2 44.60 42.29 2.05 o 4 4 2 40.81 35.04 2.33 o -5 5 2 14.72 13.01 2.04 o -4 5 2 2.90 3.23 1.07 o -3 5 2 136.55 129.03 1.67 o -2 5 2 18.99 17.05 1.08 o -1 5 2 2.64 3.89 0.59 o 0 5 2 5.24 4.98 0.55 o 1 5 2 45.03 42.99 1.60 o 2 5 2 1.53 5.65 1.70 o 3 5 2 13.53 13.87 1.96 o 4 5 2 8.53 5.55 2.01 o -5 6 2 66.23 64.05 4.57 o -4 6 2 7.14 8.39 2.49 o -3 6 2 53.09 46.21 1.99 o -2 6 2 72.09 74.91 1.86 o -1 6 2 4.32 5.04 0.64 o 0 6 2 52.42 49.01 1.23 o 1 6 2 302.61 308.07 4.13 o 2 6 2 5.95 6.09 2.56 o 3 6 2 21.65 18.75 2.13 o 4 6 2 3.33 4.03 2.48 o -4 7 2 0.00 5.73 1.88 o -3 7 2 7.09 8.44 1.47 o -2 7 2 5.97 7.02 0.85 o -1 7 2 0.92 4.15 2.04 o 0 7 2 246.10 255.00 2.20 o 1 7 2 0.32 1.49 1.55 o 2 7 2 14.56 16.99 2.81 o 3 7 2 1.40 4.78 2.25 o -3 8 2 0.05 1.55 2.79 o -2 8 2 31.87 32.81 1.61 o -1 8 2 11.52 10.06 1.03 o 0 8 2 52.14 51.37 1.39 o 1 8 2 15.26 15.88 1.74 o 2 8 2 7.61 8.47 1.93 o -2 9 2 10.54 8.42 1.38 o -1 9 2 18.80 21.14 1.29 o 0 9 2 3.34 4.31 1.33 o 1 9 2 9.73 12.25 2.08 o -5 0 3 145.32 137.95 6.72 o -3 0 3 20.56 23.82 1.14 o -1 0 3 298.98 288.62 2.50 o 1 0 3 1062.86 1074.15 6.16 o 3 0 3 5.14 8.46 1.50 o -6 1 3 3.11 3.45 1.05 o -5 1 3 25.99 25.29 1.33 o -4 1 3 0.65 2.14 0.62 o -3 1 3 1.69 1.96 0.60 o -2 1 3 173.65 190.64 1.56 o -1 1 3 21.05 22.67 0.78 o 0 1 3 121.09 122.82 1.31 o 1 1 3 54.28 54.02 1.09 o 2 1 3 1.61 1.11 0.70 o 3 1 3 21.66 25.63 1.53 o 4 1 3 25.83 25.32 1.96 o -5 2 3 52.99 48.66 1.34 o -4 2 3 125.93 118.40 1.35 o -3 2 3 207.01 206.01 2.37 o -2 2 3 120.55 129.04 1.88 o -1 2 3 279.96 297.19 1.63 o 0 2 3 110.14 114.17 1.54 o 1 2 3 4.77 5.68 1.29 o 2 2 3 20.58 19.75 1.38 o 3 2 3 6.44 5.18 1.78 o 4 2 3 6.83 6.88 2.14 o -5 3 3 0.01 0.69 0.81 o -4 3 3 66.61 61.94 3.25 o -3 3 3 24.38 24.12 0.90 o -2 3 3 21.57 22.77 1.03 o -1 3 3 104.47 106.51 2.22 o 0 3 3 16.76 19.01 0.62 o 1 3 3 4.82 3.82 0.90 o 2 3 3 157.07 156.86 3.59 o 3 3 3 2.37 7.26 1.92 o 4 3 3 7.13 11.35 2.41 o -5 4 3 6.51 6.18 1.60 o -4 4 3 86.03 80.54 2.11 o -3 4 3 20.41 19.33 1.00 o -2 4 3 0.45 1.00 0.44 o -1 4 3 39.27 37.27 0.69 o 0 4 3 13.32 10.60 0.62 o 1 4 3 3.65 3.72 0.73 o 2 4 3 31.21 31.06 1.89 o 3 4 3 69.91 67.80 2.65 o 4 4 3 7.95 7.20 2.52 o -5 5 3 57.82 53.16 2.55 o -4 5 3 25.20 23.15 1.00 o -3 5 3 190.06 196.07 3.04 o -2 5 3 50.34 52.72 0.95 o -1 5 3 10.62 12.01 0.60 o 0 5 3 2.18 2.97 0.53 o 1 5 3 218.04 219.12 3.17 o 2 5 3 78.89 76.21 2.62 o 3 5 3 152.38 153.59 3.71 o -4 6 3 12.67 14.01 1.39 o -3 6 3 56.57 60.74 1.31 o -2 6 3 71.31 67.49 1.14 o -1 6 3 20.69 17.76 0.72 o 0 6 3 0.09 0.32 0.75 o 1 6 3 88.92 87.88 4.04 o 2 6 3 7.88 7.95 2.85 o 3 6 3 9.72 10.05 2.24 o -4 7 3 20.06 23.56 2.20 o -3 7 3 14.85 13.87 0.93 o -2 7 3 72.66 80.90 1.52 o -1 7 3 5.42 6.14 0.91 o 0 7 3 1.23 3.03 1.07 o 1 7 3 1.73 4.41 1.72 o 2 7 3 17.92 16.40 2.10 o -3 8 3 30.88 29.60 3.45 o -2 8 3 21.71 20.51 1.33 o -1 8 3 9.62 11.85 2.09 o 0 8 3 7.56 6.43 1.22 o 1 8 3 10.20 9.58 1.89 o 2 8 3 6.28 9.07 2.28 o -2 9 3 0.41 3.09 1.80 o -1 9 3 20.08 22.17 1.60 o 0 9 3 15.80 17.49 1.58 o -4 0 4 48.56 45.19 4.10 o -2 0 4 244.30 249.69 2.94 o 0 0 4 24.63 27.04 1.86 o 2 0 4 9.84 9.93 1.63 o -5 1 4 13.03 13.22 1.28 o -4 1 4 3.24 4.95 0.93 o -3 1 4 163.93 162.47 1.85 o -2 1 4 107.84 109.40 2.50 o -1 1 4 5.07 6.78 1.24 o 0 1 4 14.88 16.88 0.91 o 1 1 4 88.15 88.11 1.60 o 2 1 4 24.87 25.05 2.80 o 3 1 4 25.04 24.32 2.44 o -5 2 4 1.91 4.82 1.43 o -4 2 4 35.18 35.04 1.44 o -3 2 4 197.54 189.65 2.03 o -2 2 4 4.17 5.74 0.79 o -1 2 4 32.29 34.73 1.07 o 0 2 4 63.17 61.99 1.07 o 1 2 4 0.02 0.56 0.81 o 2 2 4 42.40 38.74 1.44 o 3 2 4 57.39 57.38 3.99 o -5 3 4 0.37 2.35 1.21 o -4 3 4 204.12 196.11 3.09 o -3 3 4 26.23 28.66 1.46 o -2 3 4 48.60 45.74 0.97 o -1 3 4 44.62 43.09 0.90 o 0 3 4 60.65 64.35 1.41 o 1 3 4 0.17 3.73 0.71 o 2 3 4 117.97 117.69 2.86 o 3 3 4 31.00 30.43 2.32 o -5 4 4 5.81 8.03 1.21 o -4 4 4 0.53 4.27 1.03 o -3 4 4 48.75 46.84 1.28 o -2 4 4 1.34 1.63 0.98 o -1 4 4 35.35 37.68 0.96 o 0 4 4 68.88 63.75 1.32 o 1 4 4 0.34 0.43 0.78 o 2 4 4 82.01 75.66 2.69 o 3 4 4 1.87 2.19 3.27 o -4 5 4 0.49 3.37 1.05 o -3 5 4 3.47 5.43 0.82 o -2 5 4 15.42 11.96 0.92 o -1 5 4 0.69 0.64 0.57 o 0 5 4 4.27 7.18 1.06 o 1 5 4 0.95 4.23 1.48 o 2 5 4 6.60 5.61 2.02 o -4 6 4 7.67 8.47 1.14 o -3 6 4 3.64 6.28 1.00 o -2 6 4 1.32 3.62 0.86 o -1 6 4 8.70 5.70 0.70 o 0 6 4 0.01 2.61 1.60 o 1 6 4 1.00 4.17 1.72 o 2 6 4 7.41 6.72 2.25 o -3 7 4 7.24 6.45 1.33 o -2 7 4 134.88 129.47 1.90 o -1 7 4 31.15 31.36 1.08 o 0 7 4 3.66 3.97 1.54 o 1 7 4 17.69 21.29 2.13 o -2 8 4 19.38 21.26 1.71 o -1 8 4 55.44 52.92 1.43 o 0 8 4 38.99 41.33 1.84 o -5 0 5 33.58 32.18 2.06 o -3 0 5 0.52 0.77 1.32 o -1 0 5 105.84 109.48 2.36 o 1 0 5 4.00 3.92 1.94 o -5 1 5 0.62 3.12 1.48 o -4 1 5 11.15 14.42 1.62 o -3 1 5 76.79 77.25 1.62 o -2 1 5 314.67 315.70 4.88 o -1 1 5 92.49 95.38 1.84 o 0 1 5 0.00 1.58 0.81 o 1 1 5 18.86 16.83 1.44 o 2 1 5 14.15 12.73 1.52 o -5 2 5 0.00 2.19 2.68 o -4 2 5 0.06 3.61 1.65 o -3 2 5 2.66 5.82 1.04 o -2 2 5 4.87 6.26 0.93 o -1 2 5 4.63 5.85 1.20 o 0 2 5 0.02 1.24 1.03 o 1 2 5 1.18 2.95 1.03 o 2 2 5 17.56 13.40 1.98 o -4 3 5 13.04 14.50 1.31 o -3 3 5 29.08 23.79 1.27 o -2 3 5 0.32 2.30 0.91 o -1 3 5 0.86 1.38 1.05 o 0 3 5 1.75 3.06 0.94 o 1 3 5 6.50 7.11 0.96 o 2 3 5 1.36 5.52 2.05 o -4 4 5 19.62 23.45 2.64 o -3 4 5 86.57 87.86 2.33 o -2 4 5 2.00 2.62 1.07 o -1 4 5 6.87 6.72 1.15 o 0 4 5 7.44 8.34 0.97 o 1 4 5 0.30 1.40 2.15 o 2 4 5 0.21 3.09 4.24 o -4 5 5 15.67 16.70 1.43 o -3 5 5 25.80 26.51 1.43 o -2 5 5 25.95 20.73 1.43 o -1 5 5 46.52 40.91 1.15 o 0 5 5 10.95 10.85 1.54 o 1 5 5 4.84 6.23 2.37 o -3 6 5 0.08 1.03 1.22 o -2 6 5 0.62 3.74 1.27 o -1 6 5 0.00 2.24 1.11 o 0 6 5 1.75 7.36 2.80 o -4 0 6 0.04 3.32 2.84 o -2 0 6 82.34 80.21 3.35 o 0 0 6 3.67 6.47 2.28 o -4 1 6 5.36 6.00 1.28 o -3 1 6 11.38 15.09 1.38 o -2 1 6 1.23 3.33 1.20 o -1 1 6 94.59 92.78 2.42 o 0 1 6 3.87 3.95 1.97 o 1 1 6 0.91 1.33 1.62 o -3 2 6 5.86 7.52 1.37 o -2 2 6 12.58 16.66 1.35 o -1 2 6 51.30 47.03 1.87 o 0 2 6 12.18 10.19 1.37 o 1 2 6 0.22 4.38 2.71 o -3 3 6 41.91 44.76 2.73 o -2 3 6 3.66 2.29 1.17 o -1 3 6 7.47 11.34 1.62 o 0 3 6 73.69 63.87 1.89 o -3 4 6 14.55 19.23 1.51 o -2 4 6 4.79 5.92 1.40 o -1 4 6 3.48 3.66 1.25 o 0 4 6 0.11 0.31 1.56 o