data_I _shelx_title ' alanh24a in P1' _shelx_refln_list_code 4 _shelx_F_calc_maximum 49.82 _exptl_crystal_F_000 132.00 _reflns_d_resolution_high 0.7109 loop_ _space_group_symop_operation_xyz 'x, y, z' _cell_length_a 4.8558 _cell_length_b 5.8496 _cell_length_c 8.7950 _cell_angle_alpha 76.517 _cell_angle_beta 81.528 _cell_angle_gamma 71.392 _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 -3 -12 8.53 7.39 0.75 o -1 -3 -12 10.59 10.15 0.90 o 0 -3 -12 7.72 7.72 0.79 o -2 -2 -12 10.81 9.99 0.85 o -1 -2 -12 22.46 23.76 1.41 o 0 -2 -12 9.29 9.20 0.86 o -2 -1 -12 68.13 70.67 2.79 o -1 -1 -12 0.48 0.59 0.29 o 0 -1 -12 69.49 66.09 2.62 o -3 -5 -11 1.02 1.17 0.31 o -2 -5 -11 28.21 26.69 1.50 o -1 -5 -11 62.75 69.31 2.78 o -3 -4 -11 112.43 107.97 3.52 o -2 -4 -11 12.51 14.09 1.07 o -1 -4 -11 6.61 6.52 0.69 o 0 -4 -11 66.86 67.64 2.61 o -3 -3 -11 207.23 212.70 7.72 o -2 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102.06 3.35 o -1 -4 -10 34.56 34.87 1.61 o 0 -4 -10 83.39 80.36 2.82 o 1 -4 -10 48.40 48.86 2.12 o -4 -3 -10 70.42 72.62 2.77 o -3 -3 -10 75.85 75.18 1.88 o -2 -3 -10 41.48 42.90 1.75 o -1 -3 -10 48.45 50.18 1.99 o 0 -3 -10 60.51 63.01 2.36 o 1 -3 -10 15.88 17.02 0.75 o 2 -3 -10 75.27 82.36 5.85 o -4 -2 -10 27.42 26.98 1.52 o -3 -2 -10 40.04 42.72 1.71 o -2 -2 -10 59.45 62.04 1.69 o -1 -2 -10 17.99 17.46 1.04 o 0 -2 -10 15.40 14.37 0.95 o 1 -2 -10 133.29 145.90 6.00 o 2 -2 -10 84.54 86.65 2.09 o -4 -1 -10 38.16 39.37 1.92 o -3 -1 -10 36.00 34.76 1.69 o -2 -1 -10 30.23 31.28 1.04 o -1 -1 -10 38.35 39.00 1.79 o 0 -1 -10 56.49 55.78 2.11 o 1 -1 -10 54.82 57.85 2.25 o 2 -1 -10 86.80 96.86 2.80 o 3 -1 -10 30.42 31.37 1.15 o -4 0 -10 5.99 6.00 0.73 o -3 0 -10 13.14 13.44 1.02 o -2 0 -10 33.27 34.61 1.13 o -1 0 -10 22.13 23.11 0.86 o 0 0 -10 109.86 107.07 2.25 o 1 0 -10 51.46 52.05 1.42 o 2 0 -10 153.86 157.65 3.23 o 3 0 -10 89.75 92.46 1.84 o -3 1 -10 62.25 58.44 2.39 o -2 1 -10 15.79 15.80 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134.89 140.65 3.87 o 5 3 8 48.84 48.32 1.95 o -3 4 8 0.70 0.80 0.23 o -2 4 8 75.79 78.85 3.15 o -1 4 8 15.81 16.66 0.87 o 0 4 8 170.26 167.64 3.17 o 1 4 8 4.53 4.92 0.35 o 2 4 8 48.27 48.83 1.67 o 3 4 8 23.06 23.67 0.74 o 4 4 8 5.16 5.00 0.39 o 5 4 8 131.00 136.18 3.98 o -2 5 8 45.59 45.34 1.43 o -1 5 8 48.17 47.84 1.40 o 0 5 8 43.58 44.73 1.29 o 1 5 8 0.06 0.11 0.11 o 2 5 8 47.18 47.97 1.24 o 4 5 8 61.82 59.99 2.05 o 5 5 8 20.13 20.13 1.15 o -1 6 8 14.10 14.49 0.74 o 0 6 8 34.29 33.43 1.12 o 1 6 8 76.40 73.70 2.69 o 2 6 8 47.67 48.36 1.97 o 3 6 8 37.37 37.29 1.67 o 4 6 8 51.49 46.99 1.92 o 1 7 8 1.69 1.93 0.40 o 2 7 8 136.71 140.73 4.30 o 3 7 8 210.56 214.32 5.86 o 0 -4 9 7.10 5.93 0.57 o -3 -3 9 24.31 22.13 1.33 o -2 -3 9 11.74 10.90 0.58 o -1 -3 9 4.58 4.55 0.49 o 0 -3 9 7.37 7.37 0.63 o 1 -3 9 6.64 5.56 0.57 o 2 -3 9 54.91 58.86 2.49 o -3 -2 9 8.28 8.04 0.50 o -2 -2 9 63.33 61.60 2.16 o -1 -2 9 21.72 19.58 1.04 o 0 -2 9 170.91 157.68 4.28 o 1 -2 9 68.98 63.75 2.23 o 2 -2 9 23.35 23.22 1.30 o 3 -2 9 10.73 11.00 0.91 o -3 -1 9 66.17 68.09 1.73 o -2 -1 9 0.35 0.75 0.25 o -1 -1 9 21.00 18.52 1.00 o 0 -1 9 240.24 231.08 5.88 o 1 -1 9 166.08 176.37 16.73 o 2 -1 9 50.07 49.95 1.39 o 3 -1 9 41.77 41.11 1.79 o 4 -1 9 18.87 17.69 1.19 o -3 0 9 19.63 19.08 1.17 o -2 0 9 105.86 100.75 3.10 o -1 0 9 71.42 70.16 2.36 o 0 0 9 23.17 22.65 1.14 o 1 0 9 238.27 235.92 8.63 o 2 0 9 49.09 52.21 1.62 o 3 0 9 2.08 2.08 0.39 o 4 0 9 5.67 5.88 0.67 o -3 1 9 31.36 31.28 1.59 o -2 1 9 41.62 40.01 1.12 o -1 1 9 37.66 36.07 1.03 o 0 1 9 107.23 102.56 3.03 o 1 1 9 28.68 27.34 1.50 o 2 1 9 109.08 112.81 3.45 o 3 1 9 14.76 16.12 0.97 o 4 1 9 54.79 57.24 2.15 o 5 1 9 0.76 1.27 0.37 o -3 2 9 13.44 13.45 1.03 o -2 2 9 21.57 22.65 0.84 o -1 2 9 189.68 186.90 3.46 o 0 2 9 23.96 24.17 1.21 o 1 2 9 20.78 13.38 7.94 o 2 2 9 16.82 16.15 0.62 o 3 2 9 42.46 41.62 1.16 o 4 2 9 116.19 120.76 3.57 o 5 2 9 101.30 102.74 3.35 o -3 3 9 2.57 2.76 0.52 o -2 3 9 88.76 89.90 4.23 o -1 3 9 267.62 270.05 4.80 o 0 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153.67 147.73 4.27 o -1 0 10 51.53 49.52 1.98 o 0 0 10 108.27 99.52 3.07 o 1 0 10 22.20 22.09 0.84 o 2 0 10 32.69 33.46 1.59 o 3 0 10 13.23 13.34 0.67 o 4 0 10 6.00 6.03 0.68 o -3 1 10 32.54 33.50 1.73 o -2 1 10 88.28 92.02 3.06 o -1 1 10 56.46 54.84 1.41 o 0 1 10 55.80 54.48 2.01 o 1 1 10 38.13 36.53 2.10 o 2 1 10 29.18 29.05 0.95 o 3 1 10 36.62 38.45 1.19 o 4 1 10 36.58 36.60 1.74 o -2 2 10 87.59 93.54 3.20 o -1 2 10 132.98 134.32 2.73 o 0 2 10 14.55 14.90 0.97 o 1 2 10 16.59 15.62 0.96 o 2 2 10 59.70 53.38 6.64 o 3 2 10 39.43 40.28 1.20 o 4 2 10 28.55 28.14 1.32 o -2 3 10 72.32 75.98 1.94 o -1 3 10 17.08 18.98 0.88 o 0 3 10 59.92 59.43 1.55 o 1 3 10 49.60 51.67 1.96 o 2 3 10 40.35 42.64 1.74 o 3 3 10 77.18 77.06 2.59 o 4 3 10 70.83 73.38 1.79 o -1 4 10 46.74 47.23 1.43 o 0 4 10 81.66 79.42 1.93 o 1 4 10 35.72 36.63 1.38 o 2 4 10 91.30 94.42 2.93 o 3 4 10 26.30 27.03 1.31 o 4 4 10 26.02 26.41 1.33 o 0 5 10 48.32 51.27 1.51 o 1 5 10 29.23 28.87 1.02 o 2 5 10 5.87 6.88 0.46 o 1 6 10 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8.46 1.26 o 1 2 12 22.83 21.84 1.27 o 2 2 12 11.41 11.96 0.96 o 0 3 12 7.39 7.68 0.69 o 1 3 12 9.88 9.89 0.88 o 2 3 12 7.76 7.57 0.75 o