# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_I _shelx_title ' U in Pmn2(1)' _shelx_refln_list_code 4 _shelx_F_calc_maximum 62.85 _exptl_crystal_F_000 178.00 _reflns_d_resolution_high 0.8115 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, -y, z+1/2' 'x+1/2, -y, z+1/2' '-x, y, z' _cell_length_a 9.2880 _cell_length_b 8.8160 _cell_length_c 4.8120 _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 3950.12 3775.25 32.82 o 4 0 0 18.07 12.83 0.63 o 6 0 0 483.04 473.26 7.97 o 8 0 0 371.08 363.14 7.71 o 10 0 0 16.32 18.51 1.30 o 0 1 0 1090.02 1033.28 16.37 o 1 1 0 4.96 7.36 0.28 o 2 1 0 753.15 718.63 18.74 o 3 1 0 334.16 290.31 2.39 o 4 1 0 129.15 116.34 1.97 o 5 1 0 39.15 40.21 1.87 o 6 1 0 126.36 125.09 2.29 o 7 1 0 0.45 0.96 0.60 o 8 1 0 56.69 64.30 2.04 o 9 1 0 0.01 1.16 1.25 o 10 1 0 7.15 8.50 1.11 o 11 1 0 0.30 1.46 1.07 o 0 2 0 0.68 3.45 0.42 o 1 2 0 2926.33 2629.74 41.11 o 2 2 0 22.28 28.62 1.02 o 3 2 0 59.76 73.88 1.30 o 4 2 0 11.51 9.97 0.62 o 5 2 0 2.22 2.48 0.44 o 6 2 0 2.04 1.77 0.46 o 7 2 0 140.70 139.50 2.71 o 8 2 0 0.35 0.93 0.94 o 9 2 0 23.92 21.62 1.34 o 10 2 0 0.63 0.37 1.03 o 11 2 0 0.70 -0.50 0.94 o 0 3 0 173.84 173.59 2.60 o 1 3 0 374.99 346.48 5.89 o 2 3 0 277.84 274.95 3.36 o 3 3 0 23.59 28.73 0.93 o 4 3 0 184.86 190.08 3.69 o 5 3 0 1.41 1.42 0.52 o 6 3 0 12.53 13.13 2.12 o 7 3 0 89.48 82.12 3.76 o 8 3 0 0.79 1.67 0.76 o 9 3 0 18.32 16.00 1.23 o 10 3 0 1.32 1.90 0.77 o 11 3 0 0.00 -1.28 1.28 o 0 4 0 193.78 208.69 3.34 o 1 4 0 216.01 216.93 2.45 o 2 4 0 14.59 12.19 0.69 o 3 4 0 8.89 9.50 0.70 o 4 4 0 16.75 15.92 0.85 o 5 4 0 19.96 22.27 1.10 o 6 4 0 6.92 5.09 0.72 o 7 4 0 29.19 25.93 1.39 o 8 4 0 11.69 10.49 1.04 o 9 4 0 7.49 6.65 1.49 o 10 4 0 0.83 0.77 0.77 o 0 5 0 199.44 219.65 3.91 o 1 5 0 4.08 6.36 0.58 o 2 5 0 38.10 42.71 1.30 o 3 5 0 1.12 0.75 0.61 o 4 5 0 1.51 2.28 0.43 o 5 5 0 1.98 1.56 0.61 o 6 5 0 17.77 15.65 1.14 o 7 5 0 0.27 0.34 0.69 o 8 5 0 24.33 23.97 1.96 o 9 5 0 0.22 -0.07 0.78 o 10 5 0 1.68 0.41 0.80 o 0 6 0 704.12 697.14 7.80 o 1 6 0 3.69 2.78 0.58 o 2 6 0 141.36 132.24 2.50 o 3 6 0 13.38 11.69 0.97 o 4 6 0 5.84 6.06 1.12 o 5 6 0 0.60 1.11 0.50 o 6 6 0 50.12 52.34 1.95 o 7 6 0 0.99 0.28 0.57 o 8 6 0 46.24 48.30 2.10 o 9 6 0 0.16 0.06 0.66 o 0 7 0 114.49 112.57 3.43 o 1 7 0 7.09 6.32 0.78 o 2 7 0 95.84 95.55 2.33 o 3 7 0 13.70 15.27 1.09 o 4 7 0 76.68 77.26 2.26 o 5 7 0 3.73 4.29 0.76 o 6 7 0 41.27 44.04 1.92 o 7 7 0 0.46 0.24 0.76 o 8 7 0 6.85 10.04 1.14 o 0 8 0 8.01 8.95 1.34 o 1 8 0 59.68 59.60 3.54 o 2 8 0 25.76 27.35 2.40 o 3 8 0 1.65 0.30 1.47 o 4 8 0 25.20 23.99 1.55 o 5 8 0 1.79 0.38 0.63 o 6 8 0 1.77 1.42 0.84 o 7 8 0 8.07 12.50 2.60 o 0 9 0 3.61 1.59 1.02 o 1 9 0 25.57 27.54 1.58 o 2 9 0 13.25 17.20 2.99 o 3 9 0 5.03 6.34 0.92 o 4 9 0 18.86 18.97 1.49 o 5 9 0 6.76 9.38 1.17 o 6 9 0 1.97 2.11 0.84 o 0 10 0 21.73 27.91 2.45 o 1 10 0 2.84 2.94 1.24 o 2 10 0 8.59 9.83 1.19 o 3 10 0 10.92 12.46 1.29 o 4 10 0 0.53 1.05 2.36 o 1 0 1 2526.16 2910.25 67.99 o 3 0 1 1685.81 1655.39 80.74 o 5 0 1 440.67 454.26 22.12 o 7 0 1 210.88 203.68 3.45 o 9 0 1 44.30 42.65 2.98 o 11 0 1 7.71 6.83 1.17 o 0 1 1 604.56 602.24 4.07 o 1 1 1 2083.51 2300.40 26.00 o 2 1 1 109.65 95.36 2.34 o 3 1 1 393.90 406.30 12.26 o 4 1 1 19.55 18.06 0.78 o 5 1 1 186.94 187.68 6.11 o 6 1 1 16.74 17.68 1.00 o 7 1 1 101.78 96.99 2.37 o 8 1 1 2.17 2.49 0.73 o 9 1 1 19.49 18.71 1.67 o 10 1 1 0.15 1.31 0.57 o 11 1 1 2.23 2.90 1.01 o 0 2 1 1798.40 1943.92 36.61 o 1 2 1 168.18 165.94 5.54 o 2 2 1 124.41 118.84 1.62 o 3 2 1 42.95 36.48 1.00 o 4 2 1 308.61 318.72 3.22 o 5 2 1 7.36 9.20 0.73 o 6 2 1 38.06 34.98 1.33 o 7 2 1 0.11 0.79 0.52 o 8 2 1 54.86 47.12 1.82 o 9 2 1 0.16 -0.66 0.66 o 10 2 1 1.33 2.84 0.71 o 11 2 1 0.28 0.64 0.78 o 0 3 1 2685.17 2651.55 48.94 o 1 3 1 85.50 71.42 1.34 o 2 3 1 374.68 356.72 3.09 o 3 3 1 2.61 3.40 0.41 o 4 3 1 20.94 23.25 0.98 o 5 3 1 5.03 4.85 0.78 o 6 3 1 111.93 114.04 2.42 o 7 3 1 5.83 7.47 0.82 o 8 3 1 90.17 87.01 3.57 o 9 3 1 0.28 0.25 0.72 o 10 3 1 4.32 4.42 0.90 o 0 4 1 589.22 596.77 6.03 o 1 4 1 46.50 43.90 1.21 o 2 4 1 200.81 185.39 2.49 o 3 4 1 86.64 86.15 2.19 o 4 4 1 70.45 63.61 1.66 o 5 4 1 32.65 34.10 1.59 o 6 4 1 55.00 50.00 1.75 o 7 4 1 4.35 3.86 0.83 o 8 4 1 17.73 17.03 1.28 o 9 4 1 0.72 0.85 0.63 o 10 4 1 2.11 3.60 0.83 o 0 5 1 12.29 10.66 1.02 o 1 5 1 254.35 230.53 2.99 o 2 5 1 35.97 34.48 1.24 o 3 5 1 4.23 3.59 0.57 o 4 5 1 35.25 36.66 1.39 o 5 5 1 6.86 6.86 1.28 o 6 5 1 3.03 4.01 0.69 o 7 5 1 33.08 32.53 1.68 o 8 5 1 0.09 0.98 0.64 o 9 5 1 7.82 6.82 1.10 o 0 6 1 40.13 34.97 1.85 o 1 6 1 204.34 193.97 3.03 o 2 6 1 19.99 20.59 1.07 o 3 6 1 80.55 82.42 2.09 o 4 6 1 22.92 22.98 1.19 o 5 6 1 54.63 55.29 2.41 o 6 6 1 5.13 6.16 0.85 o 7 6 1 37.93 37.72 1.81 o 8 6 1 0.91 0.51 1.13 o 9 6 1 6.46 6.66 1.21 o 0 7 1 26.20 28.63 1.88 o 1 7 1 94.84 88.16 2.28 o 2 7 1 18.18 20.65 1.40 o 3 7 1 95.03 92.17 2.44 o 4 7 1 6.18 5.82 1.74 o 5 7 1 48.68 47.85 1.96 o 6 7 1 2.05 2.47 0.78 o 7 7 1 10.14 13.44 1.28 o 8 7 1 2.16 1.78 1.31 o 0 8 1 60.61 57.70 3.01 o 1 8 1 5.72 6.17 0.85 o 2 8 1 13.74 16.67 1.19 o 3 8 1 2.35 2.40 0.64 o 4 8 1 18.19 20.47 1.44 o 5 8 1 0.97 1.50 0.79 o 6 8 1 4.39 6.91 0.92 o 7 8 1 1.57 0.50 1.25 o 0 9 1 18.22 20.57 1.92 o 1 9 1 2.95 4.10 0.88 o 2 9 1 8.97 8.75 1.02 o 3 9 1 3.08 2.80 1.16 o 4 9 1 4.71 4.69 0.87 o 5 9 1 1.65 1.51 0.82 o 6 9 1 4.49 5.73 1.06 o 0 10 1 4.68 6.59 1.49 o 1 10 1 11.80 14.46 3.16 o 2 10 1 6.49 8.39 1.02 o 3 10 1 9.81 11.25 1.20 o 4 10 1 7.85 7.08 1.24 o 0 0 2 54.57 71.36 1.90 o 2 0 2 239.18 291.90 5.60 o 4 0 2 690.99 812.10 29.76 o 6 0 2 55.42 62.67 1.82 o 8 0 2 12.04 11.39 1.05 o 10 0 2 6.78 6.73 1.03 o 0 1 2 371.14 451.29 4.77 o 1 1 2 13.61 13.63 0.66 o 2 1 2 49.28 50.22 1.21 o 3 1 2 10.02 9.97 0.67 o 4 1 2 151.32 168.10 4.80 o 5 1 2 2.67 1.33 0.46 o 6 1 2 33.03 38.03 1.44 o 7 1 2 1.78 2.01 0.69 o 8 1 2 9.69 8.88 0.98 o 9 1 2 0.09 -0.33 0.66 o 10 1 2 2.06 2.42 1.73 o 0 2 2 136.46 144.16 2.86 o 1 2 2 30.72 34.57 1.04 o 2 2 2 77.16 78.80 3.50 o 3 2 2 290.36 288.27 13.18 o 4 2 2 64.48 71.15 2.41 o 5 2 2 132.36 125.46 2.47 o 6 2 2 10.95 13.93 1.03 o 7 2 2 15.36 15.53 2.98 o 8 2 2 4.85 3.33 1.32 o 9 2 2 3.05 3.93 0.82 o 10 2 2 0.48 0.19 0.75 o 0 3 2 2.43 2.91 0.71 o 1 3 2 1111.28 1161.27 6.19 o 2 3 2 12.61 14.51 0.82 o 3 3 2 364.51 358.00 11.44 o 4 3 2 6.31 5.04 0.67 o 5 3 2 180.40 171.07 6.10 o 6 3 2 1.83 0.21 0.65 o 7 3 2 105.67 104.73 6.92 o 8 3 2 0.31 -0.20 0.69 o 9 3 2 21.56 20.55 1.45 o 10 3 2 0.03 -0.74 0.74 o 0 4 2 17.44 19.60 1.32 o 1 4 2 248.42 248.90 3.11 o 2 4 2 18.47 15.40 0.92 o 3 4 2 335.32 324.45 7.88 o 4 4 2 49.93 51.44 1.69 o 5 4 2 173.10 171.41 3.06 o 6 4 2 5.33 4.55 0.88 o 7 4 2 27.40 31.33 1.65 o 8 4 2 1.69 0.63 0.75 o 9 4 2 4.74 6.98 1.20 o 0 5 2 195.99 189.17 4.16 o 1 5 2 3.35 3.83 0.56 o 2 5 2 58.94 53.17 1.67 o 3 5 2 25.58 25.89 1.27 o 4 5 2 119.89 111.78 2.57 o 5 5 2 6.20 5.18 0.74 o 6 5 2 14.74 17.77 1.26 o 7 5 2 1.32 1.85 0.62 o 8 5 2 7.88 8.48 1.08 o 9 5 2 0.40 1.04 0.76 o 0 6 2 30.50 26.47 1.82 o 1 6 2 16.38 18.01 1.55 o 2 6 2 64.53 60.01 1.88 o 3 6 2 54.65 53.89 1.83 o 4 6 2 101.65 95.29 2.60 o 5 6 2 23.25 21.19 2.80 o 6 6 2 19.34 22.45 1.48 o 7 6 2 1.09 1.18 0.74 o 8 6 2 1.92 2.40 1.13 o 0 7 2 10.90 6.68 1.34 o 1 7 2 34.36 35.36 1.55 o 2 7 2 15.62 14.11 1.08 o 3 7 2 18.48 21.07 1.27 o 4 7 2 18.71 16.66 1.21 o 5 7 2 12.15 12.03 1.11 o 6 7 2 4.94 4.77 1.11 o 7 7 2 5.64 7.25 1.20 o 0 8 2 4.34 3.35 0.96 o 1 8 2 7.40 6.49 0.89 o 2 8 2 1.94 1.52 0.72 o 3 8 2 15.88 16.98 1.29 o 4 8 2 0.83 1.10 0.73 o 5 8 2 9.05 8.31 1.13 o 6 8 2 0.92 1.40 0.80 o 0 9 2 4.65 2.66 1.31 o 1 9 2 7.17 5.75 1.09 o 2 9 2 2.14 4.13 1.44 o 3 9 2 9.03 9.74 1.13 o 4 9 2 1.10 1.39 0.74 o 5 9 2 4.27 4.28 1.37 o 0 10 2 0.28 1.85 0.99 o 1 10 2 9.53 11.79 1.43 o 2 10 2 0.73 0.97 0.80 o 1 0 3 156.12 160.24 2.85 o 3 0 3 191.01 183.68 5.83 o 5 0 3 100.99 97.82 2.70 o 7 0 3 12.31 12.76 1.08 o 9 0 3 2.92 4.16 0.92 o 0 1 3 25.23 30.29 1.64 o 1 1 3 0.37 0.13 0.41 o 2 1 3 4.51 3.82 0.61 o 3 1 3 153.57 159.01 2.74 o 4 1 3 23.36 21.85 1.18 o 5 1 3 62.68 59.92 1.91 o 6 1 3 3.07 4.18 1.25 o 7 1 3 1.11 0.75 0.70 o 8 1 3 2.64 1.06 0.88 o 9 1 3 0.38 0.90 0.76 o 0 2 3 53.15 53.31 2.20 o 1 2 3 58.86 62.60 3.15 o 2 2 3 98.47 92.44 2.03 o 3 2 3 6.16 6.37 0.75 o 4 2 3 120.64 120.92 3.33 o 5 2 3 1.95 2.65 2.46 o 6 2 3 28.35 33.19 1.50 o 7 2 3 3.95 5.67 1.10 o 8 2 3 3.16 5.15 0.94 o 9 2 3 2.12 1.08 0.87 o 0 3 3 14.62 12.12 1.25 o 1 3 3 16.75 16.55 0.96 o 2 3 3 261.51 271.14 3.63 o 3 3 3 17.19 14.38 1.05 o 4 3 3 454.44 444.06 5.02 o 5 3 3 10.98 8.46 1.94 o 6 3 3 51.55 55.50 4.54 o 7 3 3 1.17 0.93 1.08 o 8 3 3 2.61 4.65 1.57 o 9 3 3 0.06 -0.32 0.60 o 0 4 3 150.29 158.33 4.03 o 1 4 3 29.49 27.68 1.74 o 2 4 3 145.25 146.36 6.17 o 3 4 3 1.29 1.65 0.71 o 4 4 3 103.93 99.73 2.52 o 5 4 3 1.73 0.88 1.31 o 6 4 3 27.77 31.79 1.67 o 7 4 3 3.06 5.24 2.21 o 8 4 3 11.14 12.01 1.88 o 0 5 3 36.99 35.59 2.16 o 1 5 3 0.86 0.42 0.57 o 2 5 3 5.91 6.74 0.84 o 3 5 3 93.89 95.08 2.47 o 4 5 3 0.08 0.01 0.70 o 5 5 3 37.11 35.55 1.68 o 6 5 3 3.73 3.61 0.93 o 7 5 3 1.52 1.65 1.38 o 8 5 3 2.92 2.36 1.05 o 0 6 3 38.48 32.11 2.33 o 1 6 3 7.94 9.15 1.64 o 2 6 3 9.61 8.84 1.02 o 3 6 3 35.32 32.74 1.89 o 4 6 3 1.09 0.13 0.69 o 5 6 3 13.03 15.30 1.23 o 6 6 3 4.23 5.39 1.08 o 7 6 3 0.63 0.57 0.79 o 0 7 3 1.66 1.70 0.96 o 1 7 3 12.94 11.07 1.12 o 2 7 3 12.09 11.94 1.88 o 3 7 3 10.91 10.87 1.02 o 4 7 3 22.36 20.26 1.47 o 5 7 3 7.75 10.17 1.16 o 6 7 3 4.67 6.63 1.07 o 0 8 3 0.59 1.62 1.25 o 1 8 3 2.49 2.10 0.72 o 2 8 3 6.69 6.83 1.17 o 3 8 3 3.53 4.86 0.95 o 4 8 3 10.70 9.21 1.24 o 5 8 3 1.17 2.63 2.06 o 0 9 3 5.75 5.46 1.38 o 1 9 3 0.98 0.43 1.25 o 2 9 3 9.22 8.27 1.27 o 0 0 4 33.26 34.15 2.19 o 2 0 4 114.89 122.68 6.59 o 4 0 4 150.49 144.09 3.11 o 6 0 4 21.07 22.94 1.51 o 8 0 4 1.97 2.84 1.33 o 0 1 4 57.97 68.23 2.78 o 1 1 4 48.44 50.71 1.80 o 2 1 4 77.75 78.15 2.17 o 3 1 4 6.04 6.66 1.95 o 4 1 4 90.73 86.06 2.50 o 5 1 4 1.01 0.96 0.80 o 6 1 4 10.77 12.32 1.26 o 7 1 4 6.15 4.97 1.13 o 8 1 4 3.74 4.94 0.97 o 0 2 4 22.97 23.95 1.85 o 1 2 4 27.61 32.46 1.48 o 2 2 4 5.76 6.38 0.88 o 3 2 4 66.58 68.26 2.16 o 4 2 4 5.83 7.36 1.04 o 5 2 4 25.39 25.65 1.51 o 6 2 4 0.81 0.06 1.00 o 7 2 4 3.01 4.27 0.97 o 8 2 4 2.11 2.04 1.00 o 0 3 4 7.43 8.60 1.28 o 1 3 4 53.49 57.31 2.44 o 2 3 4 4.81 4.22 0.88 o 3 3 4 120.81 118.53 4.87 o 4 3 4 6.03 4.80 1.85 o 5 3 4 47.26 45.73 3.73 o 6 3 4 0.94 1.71 0.81 o 7 3 4 5.26 4.07 1.07 o 0 4 4 9.57 10.66 1.58 o 1 4 4 35.75 36.58 1.68 o 2 4 4 6.72 5.20 0.94 o 3 4 4 13.53 13.04 1.24 o 4 4 4 2.06 1.19 0.95 o 5 4 4 5.40 7.41 1.05 o 6 4 4 1.17 0.80 0.94 o 7 4 4 6.70 8.76 1.21 o 0 5 4 14.83 13.51 1.61 o 1 5 4 9.28 9.07 1.09 o 2 5 4 5.71 5.71 0.89 o 3 5 4 0.79 1.40 1.10 o 4 5 4 19.71 17.53 2.47 o 5 5 4 0.36 1.06 1.70 o 6 5 4 0.23 0.27 0.94 o 0 6 4 5.97 4.55 1.41 o 1 6 4 4.46 2.34 1.15 o 2 6 4 16.90 16.87 1.89 o 3 6 4 1.27 2.43 0.75 o 4 6 4 18.29 17.61 1.38 o 5 6 4 1.24 -0.30 1.75 o 0 7 4 27.53 22.53 2.42 o 1 7 4 6.68 7.34 1.19 o 2 7 4 19.60 18.95 2.49 o 3 7 4 1.16 -0.20 0.94 o 4 7 4 11.54 11.81 1.37 o 0 8 4 3.78 3.11 1.58 o 1 0 5 59.47 58.84 2.68 o 3 0 5 106.53 103.93 4.47 o 5 0 5 44.50 46.06 2.20 o 0 1 5 21.92 21.89 2.22 o 1 1 5 41.14 40.24 1.97 o 2 1 5 7.57 5.47 1.11 o 3 1 5 11.07 8.96 1.24 o 4 1 5 8.89 8.48 1.83 o 5 1 5 3.98 6.64 2.42 o 6 1 5 2.04 2.34 1.01 o 0 2 5 24.24 22.57 2.19 o 1 2 5 7.78 6.94 1.11 o 2 2 5 12.87 16.85 1.26 o 3 2 5 1.40 1.32 0.93 o 4 2 5 8.75 8.07 1.25 o 5 2 5 0.81 0.95 0.75 o 0 3 5 15.70 15.88 1.89 o 1 3 5 7.66 8.11 1.07 o 2 3 5 7.76 7.90 1.35 o 3 3 5 0.70 0.75 0.87 o 4 3 5 5.63 3.06 1.09 o 5 3 5 0.31 2.55 0.78 o 0 4 5 18.05 13.18 2.07 o 1 4 5 3.87 3.84 1.47 o 2 4 5 9.93 8.94 1.24 o 3 4 5 1.79 1.99 0.97 o 4 4 5 2.94 2.94 1.18 o 0 5 5 1.06 -1.64 1.67 o 1 5 5 9.39 8.79 1.23 o 2 5 5 0.50 0.85 0.82 o 3 5 5 3.97 2.69 1.05 o