# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_I _shelx_title ' KNO3' _shelx_refln_list_code 4 _shelx_F_calc_maximum 256.63 _exptl_crystal_F_000 800.00 _reflns_d_resolution_high 0.5503 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, z+1/2' '-x, y, z' 'x, -y, z+1/2' 'x+1/2, y+1/2, z' '-x+1/2, -y+1/2, z+1/2' '-x+1/2, y+1/2, z' 'x+1/2, -y+1/2, z+1/2' _cell_length_a 10.8250 _cell_length_b 18.3510 _cell_length_c 6.4350 _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 1 1 -11 0.01 0.00 17.43 o 3 1 -11 1.02 -29.45 57.51 o 5 1 -11 1.72 17.43 54.03 o 2 2 -11 80.54 85.06 67.80 o 4 2 -11 21.32 55.77 66.05 o 3 3 -11 1.61 3.49 57.86 o 5 3 -11 1.88 104.57 68.32 o 2 4 -11 4.36 33.11 71.63 o 4 4 -11 76.09 -22.66 97.78 o 1 5 -11 0.02 27.71 71.11 o 3 5 -11 0.36 -15.69 89.06 o 2 6 -11 0.00 48.62 71.63 o 4 6 -11 4.18 -109.27 72.85 o 1 7 -11 0.24 -96.20 67.97 o 3 7 -11 0.07 -125.13 97.07 o 2 8 -11 6.33 12.37 61.17 o 1 9 -11 0.87 -46.88 61.17 o 1 1 -10 1.52 -15.69 38.34 o 3 1 -10 0.07 43.57 59.43 o 5 1 -10 0.47 19.17 64.48 o 7 1 -10 0.13 73.20 71.45 o 2 2 -10 200.30 259.77 60.50 o 4 2 -10 46.06 -119.74 79.83 o 6 2 -10 101.59 87.50 96.05 o 8 2 -10 48.63 61.00 61.35 o 10 2 -10 80.80 57.69 60.83 o 1 3 -10 0.41 -10.28 34.68 o 3 3 -10 0.58 -34.68 78.08 o 5 3 -10 0.51 -10.28 62.22 o 7 3 -10 0.07 -1.74 49.50 o 9 3 -10 0.02 21.09 90.80 o 2 4 -10 84.08 92.21 80.18 o 4 4 -10 95.56 38.17 64.49 o 6 4 -10 31.37 3.49 40.26 o 8 4 -10 79.57 19.17 43.58 o 1 5 -10 0.75 6.97 48.45 o 3 5 -10 0.74 22.66 55.60 o 5 5 -10 0.65 19.17 48.62 o 7 5 -10 0.25 -15.69 41.65 o 9 5 -10 0.37 -76.86 62.91 o 2 6 -10 156.12 156.90 81.59 o 4 6 -10 1.05 -6.97 52.11 o 6 6 -10 111.52 122.37 61.01 o 8 6 -10 0.11 -27.71 48.80 o 1 7 -10 1.90 -40.26 76.86 o 3 7 -10 0.37 -29.45 45.31 o 5 7 -10 0.54 27.71 57.16 o 7 7 -10 0.08 31.37 67.79 o 9 7 -10 0.33 22.66 71.45 o 2 8 -10 38.06 79.83 50.72 o 4 8 -10 91.38 133.69 58.92 o 6 8 -10 28.36 21.09 70.24 o 8 8 -10 51.22 93.77 54.21 o 1 9 -10 0.77 -52.11 47.06 o 3 9 -10 0.35 21.09 43.74 o 5 9 -10 0.39 27.71 69.36 o 7 9 -10 0.36 -8.71 50.72 o 2 10 -10 89.82 69.72 53.69 o 4 10 -10 47.35 34.68 58.91 o 6 10 -10 80.67 74.60 60.66 o 8 10 -10 25.89 195.55 87.49 o 1 11 -10 0.14 -21.09 45.66 o 3 11 -10 0.47 -19.17 55.94 o 5 11 -10 1.45 -3.49 59.60 o 7 11 -10 0.01 -13.77 46.88 o 2 12 -10 0.11 67.62 76.16 o 4 12 -10 39.72 92.20 55.25 o 6 12 -10 3.39 21.09 52.46 o 1 13 -10 0.61 -89.06 60.65 o 3 13 -10 0.41 -19.17 57.51 o 5 13 -10 0.28 22.66 54.03 o 2 14 -10 89.53 45.15 64.49 o 4 14 -10 47.28 5.23 57.69 o 1 15 -10 0.28 -62.91 43.74 o 3 15 -10 0.19 -33.11 49.15 o 2 16 -10 30.93 8.71 91.15 o 1 17 -10 0.05 -90.63 73.20 o 1 1 -9 0.26 -46.88 43.40 o 3 1 -9 2.52 25.97 25.97 o 5 1 -9 5.35 -29.45 27.71 o 7 1 -9 0.81 1.74 36.95 o 9 1 -9 0.30 17.43 36.60 o 11 1 -9 0.38 29.45 69.36 o 2 2 -9 533.87 471.76 45.36 o 4 2 -9 18.56 17.43 27.89 o 6 2 -9 460.58 405.21 57.21 o 8 2 -9 16.36 22.66 46.88 o 10 2 -9 143.05 139.63 56.31 o 12 2 -9 4.96 -48.62 93.76 o 1 3 -9 0.34 -5.23 31.37 o 3 3 -9 1.95 -24.22 29.63 o 5 3 -9 4.86 -12.37 45.31 o 7 3 -9 0.81 17.43 41.83 o 9 3 -9 0.84 19.17 41.65 o 11 3 -9 0.38 33.11 43.74 o 2 4 -9 48.61 67.63 41.83 o 4 4 -9 159.86 104.60 38.35 o 6 4 -9 37.03 5.23 33.12 o 8 4 -9 169.24 232.21 64.85 o 10 4 -9 11.63 -19.17 43.57 o 12 4 -9 78.06 168.55 77.04 o 1 5 -9 0.17 -3.49 35.20 o 3 5 -9 1.57 5.23 45.49 o 5 5 -9 0.61 38.17 40.26 o 7 5 -9 0.26 -12.37 35.20 o 9 5 -9 0.45 5.23 50.89 o 11 5 -9 0.11 -52.11 85.05 o 2 6 -9 0.78 -6.97 27.71 o 4 6 -9 4.09 24.22 27.88 o 6 6 -9 34.09 5.23 38.52 o 8 6 -9 0.27 -29.45 50.37 o 10 6 -9 3.64 31.37 57.51 o 1 7 -9 0.28 -8.71 36.60 o 3 7 -9 0.03 8.71 40.26 o 5 7 -9 0.13 -67.45 44.96 o 7 7 -9 0.72 -12.37 52.46 o 9 7 -9 0.16 8.71 54.20 o 11 7 -9 0.33 15.69 48.97 o 2 8 -9 40.85 -33.12 33.12 o 4 8 -9 454.64 493.64 76.05 o 6 8 -9 27.39 -13.77 41.65 o 8 8 -9 146.48 87.51 50.73 o 10 8 -9 16.75 -41.83 54.03 o 1 9 -9 1.78 -3.49 33.29 o 3 9 -9 0.81 27.71 32.94 o 5 9 -9 0.16 13.77 40.08 o 7 9 -9 0.65 38.17 46.88 o 9 9 -9 0.01 1.74 47.58 o 11 9 -9 0.28 45.14 47.06 o 2 10 -9 411.54 342.21 92.79 o 4 10 -9 15.11 8.71 29.63 o 6 10 -9 159.85 168.58 59.62 o 8 10 -9 4.39 41.83 52.46 o 10 10 -9 173.37 174.16 74.96 o 1 11 -9 2.48 21.09 40.26 o 3 11 -9 0.06 76.86 48.97 o 5 11 -9 0.22 -27.71 57.16 o 7 11 -9 0.41 -19.17 61.17 o 9 11 -9 0.59 -59.08 53.85 o 2 12 -9 0.08 33.11 45.14 o 4 12 -9 4.76 -8.71 31.37 o 6 12 -9 0.34 -12.37 48.97 o 8 12 -9 1.29 -45.14 76.33 o 10 12 -9 0.16 57.69 81.91 o 1 13 -9 1.57 -43.57 50.72 o 3 13 -9 0.68 15.69 38.34 o 5 13 -9 0.44 33.11 36.60 o 7 13 -9 0.02 -34.68 71.28 o 9 13 -9 0.57 83.65 66.40 o 2 14 -9 217.66 159.01 68.52 o 4 14 -9 15.95 -1.74 45.84 o 6 14 -9 171.07 118.72 62.76 o 8 14 -9 8.13 48.62 52.46 o 1 15 -9 2.15 -19.17 40.26 o 3 15 -9 0.24 -3.49 38.52 o 5 15 -9 0.14 -36.60 66.23 o 7 15 -9 0.09 -10.28 55.59 o 2 16 -9 20.65 34.68 78.08 o 4 16 -9 91.12 89.07 43.40 o 6 16 -9 9.29 -38.17 73.20 o 1 17 -9 0.54 -55.77 67.97 o 3 17 -9 0.10 3.49 40.26 o 5 17 -9 0.36 40.26 57.69 o 7 17 -9 0.12 -99.51 84.18 o 2 18 -9 15.95 -3.49 99.86 o 4 18 -9 0.32 -22.66 111.71 o 6 18 -9 2.83 -40.26 127.75 o 1 19 -9 0.07 1.74 61.69 o 3 19 -9 0.27 -6.97 62.57 o 5 19 -9 0.04 -5.23 89.41 o 2 20 -9 8.64 101.26 64.66 o 1 1 -8 0.15 1.74 17.60 o 3 1 -8 3.19 34.68 20.57 o 5 1 -8 1.01 31.37 29.45 o 7 1 -8 0.14 22.66 29.80 o 9 1 -8 0.09 10.28 31.20 o 11 1 -8 1.34 27.71 41.65 o 13 1 -8 0.90 -61.00 95.85 o 2 2 -8 652.91 679.61 47.99 o 4 2 -8 11.48 5.23 31.37 o 6 2 -8 275.62 242.56 36.44 o 8 2 -8 84.77 69.72 32.77 o 10 2 -8 248.92 249.16 55.45 o 12 2 -8 26.77 22.66 71.46 o 14 2 -8 52.07 57.69 83.66 o 1 3 -8 5.28 21.09 24.57 o 3 3 -8 1.06 -17.43 22.66 o 5 3 -8 0.13 48.62 31.37 o 7 3 -8 0.05 27.71 43.40 o 9 3 -8 1.78 -29.45 36.77 o 11 3 -8 0.32 13.77 38.17 o 13 3 -8 1.60 -17.43 67.97 o 2 4 -8 49.21 31.37 28.06 o 4 4 -8 348.40 333.12 62.44 o 6 4 -8 1.74 -5.23 28.06 o 8 4 -8 250.74 308.97 55.80 o 10 4 -8 44.58 74.60 49.15 o 12 4 -8 117.66 24.23 67.81 o 1 5 -8 5.28 22.66 22.66 o 3 5 -8 1.07 -8.71 22.83 o 5 5 -8 0.81 1.74 26.49 o 7 5 -8 0.37 10.28 31.20 o 9 5 -8 1.95 10.28 36.42 o 11 5 -8 1.97 -8.71 50.72 o 13 5 -8 0.13 122.34 82.26 o 2 6 -8 793.65 819.10 64.59 o 4 6 -8 119.28 99.54 25.80 o 6 6 -8 633.29 574.99 60.03 o 8 6 -8 131.84 104.59 41.84 o 10 6 -8 230.37 238.69 60.68 o 12 6 -8 48.05 -17.43 48.80 o 1 7 -8 2.64 -43.57 33.11 o 3 7 -8 1.37 3.49 21.09 o 5 7 -8 4.25 -12.37 28.06 o 7 7 -8 0.36 22.66 46.88 o 9 7 -8 0.37 6.97 48.45 o 11 7 -8 0.15 -17.43 43.57 o 13 7 -8 0.75 -40.26 59.25 o 2 8 -8 2.48 -13.77 24.22 o 4 8 -8 306.20 301.87 34.88 o 6 8 -8 6.64 1.74 35.20 o 8 8 -8 202.28 208.69 51.96 o 10 8 -8 1.69 -71.11 48.62 o 12 8 -8 74.63 195.57 84.01 o 1 9 -8 1.23 -8.71 27.88 o 3 9 -8 0.88 -8.71 21.09 o 5 9 -8 3.06 -5.23 29.80 o 7 9 -8 0.35 -12.37 26.32 o 9 9 -8 0.23 10.28 39.74 o 11 9 -8 1.31 78.25 57.69 o 13 9 -8 0.32 -50.37 69.36 o 2 10 -8 286.09 216.06 34.35 o 4 10 -8 35.82 31.37 22.48 o 6 10 -8 231.38 218.47 51.78 o 8 10 -8 5.42 12.37 43.57 o 10 10 -8 96.97 96.22 55.78 o 12 10 -8 1.16 -17.43 69.71 o 1 11 -8 0.97 10.28 25.97 o 3 11 -8 0.08 -33.98 22.66 o 5 11 -8 0.49 -10.28 29.45 o 7 11 -8 0.55 -34.68 28.06 o 9 11 -8 0.84 25.97 45.14 o 11 11 -8 0.25 41.83 50.72 o 2 12 -8 245.32 266.60 39.58 o 4 12 -8 414.56 383.73 45.87 o 6 12 -8 320.87 259.84 45.69 o 8 12 -8 241.66 206.27 43.24 o 10 12 -8 44.57 89.06 63.09 o 12 12 -8 120.10 50.38 53.86 o 1 13 -8 0.75 57.69 36.77 o 3 13 -8 0.64 -21.09 31.37 o 5 13 -8 0.96 -40.26 29.63 o 7 13 -8 1.49 3.49 36.77 o 9 13 -8 0.21 21.09 52.46 o 11 13 -8 0.32 -59.08 57.16 o 2 14 -8 235.22 228.41 41.67 o 4 14 -8 148.99 122.38 35.04 o 6 14 -8 232.64 102.87 50.91 o 8 14 -8 21.11 34.68 39.74 o 10 14 -8 66.66 57.69 62.75 o 1 15 -8 0.22 -19.17 26.32 o 3 15 -8 1.26 8.71 29.63 o 5 15 -8 1.83 19.17 47.23 o 7 15 -8 0.14 -10.28 38.17 o 9 15 -8 1.41 -25.97 39.91 o 2 16 -8 15.69 43.57 46.88 o 4 16 -8 206.37 206.25 43.24 o 6 16 -8 53.24 92.20 43.23 o 8 16 -8 98.02 76.87 48.98 o 10 16 -8 1.30 -1.74 65.18 o 1 17 -8 0.81 -1.74 33.46 o 3 17 -8 0.52 33.11 36.60 o 5 17 -8 0.90 36.60 39.91 o 7 17 -8 1.88 6.97 46.71 o 9 17 -8 0.24 17.43 38.34 o 2 18 -8 245.72 219.69 51.96 o 4 18 -8 133.09 113.31 43.58 o 6 18 -8 121.27 149.56 50.03 o 8 18 -8 32.37 40.26 50.89 o 1 19 -8 0.13 36.60 50.54 o 3 19 -8 1.03 0.00 17.43 o 5 19 -8 0.78 -10.28 38.17 o 7 19 -8 0.00 48.62 57.69 o 2 20 -8 0.27 -21.09 43.74 o 4 20 -8 112.26 132.83 51.07 o 6 20 -8 3.77 24.22 43.57 o 1 21 -8 0.27 -36.60 54.03 o 3 21 -8 0.13 311.78 128.27 o 5 21 -8 0.27 -15.69 41.65 o 2 22 -8 49.65 -3.49 42.00 o 4 22 -8 0.48 59.08 62.91 o 1 23 -8 0.08 -29.45 41.65 o 3 23 -8 0.13 -27.71 54.03 o 1 1 -7 0.06 10.28 12.03 o 3 1 -7 4.92 5.23 10.63 o 5 1 -7 12.44 6.97 15.51 o 7 1 -7 3.08 8.71 29.63 o 9 1 -7 1.16 0.00 17.43 o 11 1 -7 1.14 31.37 28.06 o 13 1 -7 0.00 -46.88 45.14 o 15 1 -7 0.26 36.60 62.74 o 2 2 -7 1469.04 1578.44 63.14 o 4 2 -7 1.01 15.69 13.94 o 6 2 -7 800.67 788.45 49.23 o 8 2 -7 17.02 1.74 29.98 o 10 2 -7 573.75 617.65 56.01 o 12 2 -7 14.75 1.74 31.72 o 14 2 -7 133.33 36.61 55.61 o 1 3 -7 5.49 3.49 10.46 o 3 3 -7 1.39 -1.74 12.37 o 5 3 -7 3.63 5.23 15.69 o 7 3 -7 0.80 21.09 28.06 o 9 3 -7 0.79 10.28 27.71 o 11 3 -7 1.52 -19.17 33.29 o 13 3 -7 1.51 -1.74 51.24 o 15 3 -7 0.10 76.86 89.23 o 2 4 -7 163.38 90.66 20.75 o 4 4 -7 2606.75 2583.96 195.84 o 6 4 -7 377.83 410.25 32.09 o 8 4 -7 962.70 1032.76 72.47 o 10 4 -7 9.26 -43.57 36.42 o 12 4 -7 389.89 422.24 68.72 o 14 4 -7 37.89 -24.23 92.20 o 1 5 -7 0.43 -22.66 21.09 o 3 5 -7 0.04 3.49 15.86 o 5 5 -7 1.38 3.49 15.86 o 7 5 -7 2.32 5.23 19.17 o 9 5 -7 1.91 -15.69 26.14 o 11 5 -7 0.64 -6.97 31.20 o 13 5 -7 0.01 -8.71 40.26 o 15 5 -7 0.17 -166.52 111.02 o 2 6 -7 1.28 19.17 15.69 o 4 6 -7 166.46 144.53 24.06 o 6 6 -7 57.50 46.89 24.58 o 8 6 -7 2.57 27.71 27.71 o 10 6 -7 15.14 -19.17 34.68 o 12 6 -7 0.89 -1.74 45.84 o 14 6 -7 10.04 113.28 80.00 o 1 7 -7 0.45 -5.23 24.57 o 3 7 -7 4.17 27.71 27.71 o 5 7 -7 0.92 21.09 19.17 o 7 7 -7 1.28 -10.28 24.22 o 9 7 -7 0.20 -13.77 26.14 o 11 7 -7 0.51 27.71 41.65 o 13 7 -7 1.60 -41.83 41.65 o 2 8 -7 166.01 180.80 32.60 o 4 8 -7 895.87 843.44 70.37 o 6 8 -7 0.82 -19.17 20.91 o 8 8 -7 888.66 966.38 67.57 o 10 8 -7 123.76 158.98 45.32 o 12 8 -7 293.50 185.36 62.60 o 14 8 -7 0.39 -3.49 47.40 o 1 9 -7 1.11 8.71 17.60 o 3 9 -7 4.31 6.97 17.43 o 5 9 -7 0.89 -29.02 19.34 o 7 9 -7 0.71 -25.97 25.97 o 9 9 -7 0.54 -5.23 29.80 o 11 9 -7 1.11 82.09 55.94 o 13 9 -7 0.01 -62.91 47.06 o 2 10 -7 834.83 812.07 49.94 o 4 10 -7 123.64 116.97 24.41 o 6 10 -7 857.68 905.08 70.36 o 8 10 -7 3.53 5.23 35.03 o 10 10 -7 216.55 219.68 42.02 o 12 10 -7 0.74 -8.71 54.20 o 14 10 -7 162.07 146.61 64.68 o 1 11 -7 1.97 0.00 17.43 o 3 11 -7 3.52 25.97 27.71 o 5 11 -7 0.11 8.71 22.83 o 7 11 -7 0.38 10.28 25.97 o 9 11 -7 0.70 71.11 41.48 o 11 11 -7 0.70 48.62 38.34 o 13 11 -7 0.53 34.68 52.11 o 2 12 -7 14.21 3.49 19.35 o 4 12 -7 3.69 36.60 31.37 o 6 12 -7 13.21 41.83 28.06 o 8 12 -7 12.18 13.77 43.40 o 10 12 -7 16.97 22.66 35.03 o 12 12 -7 0.34 -66.23 55.77 o 1 13 -7 8.75 -5.23 22.83 o 3 13 -7 0.06 12.37 22.83 o 5 13 -7 0.01 19.17 29.63 o 7 13 -7 1.50 -36.60 31.37 o 9 13 -7 0.83 15.69 33.11 o 11 13 -7 0.42 -12.37 35.20 o 13 13 -7 0.35 -48.62 61.17 o 2 14 -7 703.14 675.27 56.37 o 4 14 -7 11.53 76.86 27.89 o 6 14 -7 485.41 462.63 46.75 o 8 14 -7 30.29 8.71 38.69 o 10 14 -7 241.19 232.24 45.86 o 12 14 -7 6.13 -3.49 50.89 o 1 15 -7 0.66 -34.68 24.05 o 3 15 -7 0.06 1.74 23.00 o 5 15 -7 1.00 17.43 24.40 o 7 15 -7 0.71 -21.09 31.37 o 9 15 -7 1.51 -8.71 33.11 o 11 15 -7 0.20 -15.69 47.06 o 2 16 -7 82.46 118.70 32.77 o 4 16 -7 708.75 683.96 78.71 o 6 16 -7 46.43 19.17 31.55 o 8 16 -7 418.42 464.47 59.48 o 10 16 -7 22.10 57.69 45.66 o 12 16 -7 179.41 50.38 52.13 o 1 17 -7 0.61 8.71 34.86 o 3 17 -7 0.00 -46.88 34.86 o 5 17 -7 0.64 -10.28 29.45 o 7 17 -7 0.31 -6.97 36.42 o 9 17 -7 0.27 -3.49 43.92 o 11 17 -7 0.45 45.14 78.60 o 2 18 -7 20.69 50.37 40.26 o 4 18 -7 17.14 -24.23 31.20 o 6 18 -7 0.83 25.97 38.34 o 8 18 -7 10.62 8.71 45.49 o 10 18 -7 11.42 -1.74 38.86 o 1 19 -7 0.36 -45.14 38.17 o 3 19 -7 0.22 22.66 32.94 o 5 19 -7 0.30 3.49 35.20 o 7 19 -7 0.44 -10.28 45.14 o 9 19 -7 1.70 -15.69 41.65 o 11 19 -7 0.44 10.28 60.65 o 2 20 -7 0.49 -12.37 28.06 o 4 20 -7 311.22 432.46 60.86 o 6 20 -7 11.76 13.77 46.88 o 8 20 -7 118.01 154.79 48.81 o 10 20 -7 1.74 99.51 60.82 o 1 21 -7 0.92 48.62 50.72 o 3 21 -7 0.37 -59.60 39.74 o 5 21 -7 0.60 -12.37 35.20 o 7 21 -7 1.39 141.51 106.31 o 9 21 -7 0.14 50.37 44.96 o 2 22 -7 259.35 259.80 53.88 o 4 22 -7 3.50 8.71 40.26 o 6 22 -7 124.98 132.83 64.50 o 8 22 -7 11.24 -8.71 47.23 o 1 23 -7 0.12 -19.17 43.57 o 3 23 -7 0.25 -1.74 42.35 o 5 23 -7 0.02 -8.71 40.26 o 7 23 -7 0.17 61.00 57.34 o 2 24 -7 1.94 -41.83 39.91 o 4 24 -7 10.71 -34.68 64.31 o 6 24 -7 2.58 52.11 57.34 o 1 25 -7 0.10 -54.03 47.23 o 3 25 -7 0.54 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