# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_I _shelx_title ' TEST STRUCTURE D:\DATA\OM8_DENE\OM8' _shelx_refln_list_code 4 _shelx_F_calc_maximum 263.01 _exptl_crystal_F_000 904.00 _reflns_d_resolution_high 0.8107 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' 'x, -y, z+1/2' 'x+1/2, y+1/2, z' 'x+1/2, -y+1/2, z+1/2' _cell_length_a 24.1386 _cell_length_b 8.3588 _cell_length_c 11.8747 _cell_angle_alpha 90.000 _cell_angle_beta 110.014 _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 -14 206.33 109.01 35.67 o 4 0 -14 105.32 95.32 39.64 o 6 0 -14 21.77 1.89 34.41 o 8 0 -14 46.67 16.15 34.88 o 10 0 -14 45.05 26.67 34.63 o 12 0 -14 23.90 1.67 47.42 o 14 0 -14 110.05 80.84 48.76 o 16 0 -14 6.06 7.67 49.33 o 3 1 -14 2.56 2.03 25.32 o 5 1 -14 47.65 42.72 26.42 o 7 1 -14 37.07 18.36 26.12 o 9 1 -14 7.69 0.47 33.64 o 11 1 -14 11.21 5.22 33.60 o 13 1 -14 3.49 4.47 40.14 o 15 1 -14 24.79 1.30 39.83 o 17 1 -14 6.16 -9.17 48.35 o 4 2 -14 2.33 15.21 32.20 o 6 2 -14 85.10 40.42 31.77 o 8 2 -14 7.98 5.30 30.49 o 10 2 -14 9.55 15.06 30.21 o 12 2 -14 9.06 -0.10 34.67 o 14 2 -14 69.12 24.61 34.68 o 9 3 -14 254.27 244.81 55.17 o -3 1 -13 60.54 36.85 27.14 o -1 1 -13 36.94 48.05 26.06 o 1 1 -13 135.27 117.98 24.13 o 3 1 -13 128.06 115.63 23.81 o 5 1 -13 29.73 20.74 24.09 o 7 1 -13 10.04 17.46 23.84 o 9 1 -13 29.51 31.18 28.27 o 11 1 -13 55.16 40.60 28.79 o 13 1 -13 3.20 -12.36 36.68 o 15 1 -13 2.07 13.29 36.12 o 17 1 -13 4.41 -19.90 46.67 o 19 1 -13 17.54 -11.13 48.12 o -2 2 -13 55.91 41.07 32.06 o 0 2 -13 49.75 27.29 25.92 o 2 2 -13 4.78 -9.75 25.51 o 4 2 -13 12.81 4.80 26.64 o 6 2 -13 3.57 2.66 29.74 o 8 2 -13 50.34 59.01 32.44 o 10 2 -13 6.35 19.92 27.46 o 12 2 -13 19.20 11.26 31.74 o 14 2 -13 91.68 108.18 37.93 o 16 2 -13 71.04 7.44 67.33 o 18 2 -13 45.25 16.44 66.06 o 20 2 -13 16.57 52.39 69.29 o 1 3 -13 9.39 1.43 28.67 o 3 3 -13 37.57 31.83 27.79 o 5 3 -13 50.51 9.17 30.42 o 7 3 -13 73.95 97.39 29.86 o 9 3 -13 185.31 112.92 34.58 o 11 3 -13 109.79 87.04 45.91 o 13 3 -13 100.74 49.39 38.86 o 15 3 -13 67.02 71.57 38.47 o 17 3 -13 38.68 32.25 46.96 o 19 3 -13 142.14 124.58 50.26 o 4 4 -13 16.59 14.20 28.10 o 6 4 -13 53.46 24.18 29.25 o 8 4 -13 214.56 147.49 34.84 o 10 4 -13 1.23 -14.72 34.08 o 12 4 -13 29.67 43.31 34.74 o 14 4 -13 14.92 23.76 35.11 o 16 4 -13 36.08 48.03 40.87 o -6 0 -12 180.64 196.52 41.71 o -4 0 -12 239.74 181.46 34.95 o -2 0 -12 13.48 19.03 32.94 o 0 0 -12 0.63 12.14 29.96 o 2 0 -12 407.04 393.39 32.47 o 4 0 -12 5.32 10.86 29.06 o 6 0 -12 11.38 19.39 41.82 o 8 0 -12 21.62 23.05 32.19 o 10 0 -12 645.31 657.36 84.24 o 12 0 -12 96.16 55.91 45.06 o 14 0 -12 25.14 22.73 42.23 o 16 0 -12 10.74 3.75 58.10 o -7 1 -12 5.50 -7.14 26.65 o -5 1 -12 0.78 3.51 25.69 o -3 1 -12 5.67 -1.02 23.29 o -1 1 -12 50.16 57.70 23.75 o 1 1 -12 17.46 20.94 21.61 o 3 1 -12 55.89 57.31 21.30 o 5 1 -12 86.70 86.59 21.29 o 7 1 -12 124.70 114.01 23.19 o 9 1 -12 16.68 2.45 26.81 o 11 1 -12 8.02 5.31 23.65 o 13 1 -12 112.06 114.88 29.82 o 15 1 -12 66.44 65.43 43.79 o 17 1 -12 7.06 10.62 44.14 o -6 2 -12 0.70 -0.69 26.49 o -4 2 -12 40.75 34.33 25.29 o -2 2 -12 21.95 28.43 22.79 o 0 2 -12 58.08 62.06 24.57 o 2 2 -12 126.93 118.45 24.30 o 4 2 -12 138.35 128.20 23.96 o 6 2 -12 28.64 20.69 30.34 o 8 2 -12 4.45 2.84 24.14 o 10 2 -12 87.68 79.39 24.28 o 12 2 -12 85.07 104.19 30.67 o 14 2 -12 149.03 127.96 31.62 o 16 2 -12 1.83 12.29 41.71 o 18 2 -12 87.22 96.88 45.18 o 20 2 -12 3.50 7.96 45.75 o -5 3 -12 1.24 -9.65 26.41 o -3 3 -12 0.15 -13.83 24.15 o -1 3 -12 37.70 0.11 24.90 o 1 3 -12 24.61 38.06 26.67 o 3 3 -12 1.04 -9.74 28.34 o 5 3 -12 425.76 405.52 33.69 o 7 3 -12 239.53 217.43 39.53 o 9 3 -12 19.11 24.91 30.96 o 11 3 -12 42.63 11.61 31.10 o 13 3 -12 100.34 125.74 31.54 o 15 3 -12 29.47 13.00 31.64 o 17 3 -12 38.94 45.46 45.12 o 19 3 -12 57.74 92.31 62.95 o 21 3 -12 0.07 -31.96 64.90 o -2 4 -12 9.71 1.73 28.71 o 0 4 -12 55.59 18.65 28.35 o 2 4 -12 72.97 35.89 27.56 o 4 4 -12 13.20 15.25 28.06 o 6 4 -12 46.84 70.06 29.98 o 8 4 -12 737.07 683.51 36.39 o 10 4 -12 236.79 242.81 33.38 o 12 4 -12 183.58 170.37 57.79 o 14 4 -12 160.70 113.80 50.12 o 16 4 -12 189.15 186.60 35.11 o 18 4 -12 21.58 -25.56 47.77 o 20 4 -12 2.68 -29.19 47.54 o 1 5 -12 3.56 12.80 31.01 o 3 5 -12 93.62 70.44 31.07 o 5 5 -12 35.49 31.46 33.88 o 7 5 -12 249.02 243.30 117.64 o 9 5 -12 29.57 68.82 34.05 o 11 5 -12 63.74 53.30 38.06 o 13 5 -12 16.02 35.10 46.85 o 15 5 -12 3.50 21.75 39.33 o -9 1 -11 16.63 16.48 24.64 o -7 1 -11 64.64 59.38 26.97 o -5 1 -11 68.98 59.78 24.32 o -3 1 -11 101.43 88.02 21.94 o -1 1 -11 7.81 -0.02 22.08 o 1 1 -11 32.88 44.81 21.94 o 3 1 -11 55.72 61.15 21.18 o 5 1 -11 7.16 7.11 20.68 o 7 1 -11 13.33 15.09 21.56 o 9 1 -11 48.63 46.81 22.81 o 11 1 -11 112.38 119.65 25.27 o 13 1 -11 32.82 18.74 27.05 o 15 1 -11 44.66 36.41 40.68 o 17 1 -11 131.33 100.98 41.43 o -10 2 -11 152.98 125.08 26.05 o -8 2 -11 25.42 35.33 27.50 o -6 2 -11 18.88 25.82 23.01 o -4 2 -11 78.77 31.92 23.52 o -2 2 -11 84.53 51.24 21.85 o 0 2 -11 209.67 211.82 22.19 o 2 2 -11 97.41 108.49 21.21 o 4 2 -11 201.04 196.60 24.31 o 6 2 -11 411.52 382.06 25.75 o 8 2 -11 92.30 117.58 27.91 o 10 2 -11 23.46 29.04 27.68 o 12 2 -11 10.67 6.41 28.51 o 14 2 -11 3.94 -14.17 33.16 o 16 2 -11 55.14 39.12 41.14 o 18 2 -11 68.02 65.26 42.12 o -7 3 -11 26.70 4.05 23.72 o -5 3 -11 88.06 41.69 24.45 o -3 3 -11 32.92 42.27 23.45 o -1 3 -11 83.40 71.10 22.07 o 1 3 -11 139.90 154.37 25.97 o 3 3 -11 510.35 460.80 28.16 o 5 3 -11 538.52 576.86 29.82 o 7 3 -11 163.57 193.07 26.22 o 9 3 -11 588.08 640.51 65.47 o 11 3 -11 117.11 124.73 34.90 o 13 3 -11 75.21 62.86 30.12 o 15 3 -11 39.84 55.99 30.06 o 17 3 -11 17.12 16.85 42.69 o 19 3 -11 2.90 -25.04 43.90 o -6 4 -11 11.49 19.97 30.47 o -4 4 -11 0.10 6.64 29.52 o -2 4 -11 76.49 93.70 33.00 o 0 4 -11 74.55 77.26 26.24 o 2 4 -11 217.57 208.30 26.61 o 4 4 -11 115.31 75.85 21.49 o 6 4 -11 26.32 9.88 26.22 o 8 4 -11 154.01 137.71 30.50 o 10 4 -11 5.92 20.24 29.57 o 12 4 -11 1.34 -3.09 42.54 o 14 4 -11 16.04 24.90 35.08 o 16 4 -11 35.06 0.01 34.98 o 18 4 -11 55.42 7.67 45.18 o 20 4 -11 7.13 5.54 46.85 o -3 5 -11 0.43 6.32 28.68 o -1 5 -11 4.93 7.93 25.29 o 1 5 -11 49.79 43.36 24.97 o 3 5 -11 9.77 -2.16 25.83 o 5 5 -11 6.01 2.47 31.37 o 7 5 -11 403.51 358.23 33.09 o 9 5 -11 186.68 133.71 32.88 o 11 5 -11 323.80 338.89 43.75 o 13 5 -11 23.49 27.16 31.10 o 15 5 -11 76.10 28.74 32.81 o 17 5 -11 17.18 3.83 32.44 o 19 5 -11 1.81 -16.33 46.21 o 0 6 -11 61.08 44.90 27.46 o 2 6 -11 120.41 141.55 31.92 o 4 6 -11 114.29 80.77 29.83 o 6 6 -11 42.50 37.44 35.68 o 8 6 -11 82.28 2.94 33.78 o 10 6 -11 48.48 33.83 32.73 o 12 6 -11 1.29 12.97 32.69 o 14 6 -11 27.12 -20.66 34.88 o 16 6 -11 20.99 3.31 35.11 o -12 0 -10 4.87 11.07 40.29 o -10 0 -10 241.58 196.84 32.94 o -8 0 -10 94.11 80.07 36.41 o -6 0 -10 5.16 -15.39 43.47 o -4 0 -10 152.55 146.34 30.01 o -2 0 -10 366.72 360.59 30.05 o 0 0 -10 158.81 158.50 42.85 o 2 0 -10 161.62 96.67 27.84 o 4 0 -10 26.20 30.76 26.10 o 6 0 -10 162.87 246.56 27.73 o 8 0 -10 3.27 12.43 27.89 o 10 0 -10 45.43 43.46 27.29 o 12 0 -10 1500.26 1460.77 55.85 o 14 0 -10 1033.69 1065.40 52.75 o -13 1 -10 8.57 27.83 27.43 o -11 1 -10 106.16 66.25 25.45 o -9 1 -10 13.78 38.06 22.43 o -7 1 -10 41.18 39.64 22.79 o -5 1 -10 97.92 116.74 21.26 o -3 1 -10 40.59 41.77 20.48 o -1 1 -10 252.07 276.16 22.46 o 1 1 -10 1037.74 1090.11 52.75 o 3 1 -10 89.92 89.15 20.67 o 5 1 -10 161.99 197.19 21.20 o 7 1 -10 80.83 61.96 20.42 o 9 1 -10 418.12 428.11 24.17 o 11 1 -10 11.68 13.20 23.07 o 13 1 -10 12.01 16.79 29.81 o 15 1 -10 96.69 90.99 54.07 o 17 1 -10 470.33 464.95 42.83 o -12 2 -10 67.76 77.65 31.62 o -10 2 -10 14.36 17.41 23.71 o -8 2 -10 31.82 31.84 22.53 o -6 2 -10 187.79 201.61 23.61 o -4 2 -10 70.89 68.44 23.40 o -2 2 -10 104.70 81.38 23.50 o 0 2 -10 94.87 115.06 23.69 o 2 2 -10 214.82 204.64 22.36 o 4 2 -10 479.04 535.10 27.14 o 6 2 -10 138.92 122.05 23.57 o 8 2 -10 332.62 335.78 28.57 o 10 2 -10 2.58 2.84 30.13 o 12 2 -10 90.06 93.95 27.64 o 14 2 -10 28.59 21.85 27.43 o 16 2 -10 14.29 -31.15 54.41 o 18 2 -10 493.80 517.31 44.39 o -11 3 -10 18.64 -1.35 29.92 o -9 3 -10 32.71 46.93 30.53 o -7 3 -10 59.64 70.27 28.78 o -5 3 -10 175.16 164.19 22.12 o -3 3 -10 8.38 -0.20 22.34 o -1 3 -10 39.60 54.11 23.41 o 1 3 -10 180.97 211.48 22.71 o 3 3 -10 480.76 452.52 27.75 o 5 3 -10 263.47 282.63 23.89 o 7 3 -10 740.29 758.29 32.03 o 9 3 -10 6.66 27.02 27.27 o 11 3 -10 0.37 6.65 36.69 o 13 3 -10 4.33 0.84 26.85 o 15 3 -10 209.62 237.55 34.52 o 17 3 -10 54.99 46.45 57.18 o 19 3 -10 40.98 42.58 42.00 o -10 4 -10 56.00 48.55 27.21 o -8 4 -10 140.97 136.71 24.48 o -6 4 -10 112.32 107.14 25.07 o -4 4 -10 35.83 39.50 32.59 o -2 4 -10 416.96 491.69 38.20 o 0 4 -10 580.33 616.59 28.36 o 2 4 -10 65.51 41.52 26.02 o 4 4 -10 85.55 92.11 23.43 o 6 4 -10 949.47 1010.42 34.61 o 8 4 -10 475.80 508.60 39.34 o 10 4 -10 1.90 8.66 27.88 o 12 4 -10 4.79 -11.56 33.30 o 14 4 -10 17.12 0.67 29.63 o 16 4 -10 9.69 25.12 29.72 o 18 4 -10 42.10 20.94 41.54 o 20 4 -10 71.18 46.27 43.27 o -7 5 -10 109.15 72.89 25.19 o -5 5 -10 56.45 67.41 23.73 o -3 5 -10 215.21 213.17 24.49 o -1 5 -10 109.09 119.57 29.42 o 1 5 -10 213.14 190.51 26.34 o 3 5 -10 451.43 414.76 34.01 o 5 5 -10 32.07 25.56 28.99 o 7 5 -10 12.87 6.25 30.00 o 9 5 -10 25.24 2.94 33.89 o 11 5 -10 3.23 -6.19 28.67 o 13 5 -10 103.27 96.99 42.16 o 15 5 -10 98.24 85.33 31.71 o 17 5 -10 5.92 21.81 43.04 o 19 5 -10 12.24 12.35 42.92 o 21 5 -10 84.38 -38.02 46.16 o -4 6 -10 20.76 25.69 26.69 o -2 6 -10 7.49 4.54 25.65 o 0 6 -10 11.77 22.09 33.07 o 2 6 -10 1.49 0.66 32.17 o 4 6 -10 16.24 13.63 28.80 o 6 6 -10 131.79 77.64 32.71 o 8 6 -10 17.54 36.38 31.67 o 10 6 -10 287.34 279.30 48.48 o 12 6 -10 105.02 82.13 32.33 o 14 6 -10 71.24 69.35 37.60 o 16 6 -10 222.81 188.41 35.66 o 18 6 -10 24.06 32.14 48.17 o 1 7 -10 57.14 56.18 28.41 o 3 7 -10 98.19 61.69 32.04 o 5 7 -10 20.71 11.39 40.29 o 7 7 -10 53.20 29.21 33.54 o 9 7 -10 48.99 62.19 39.50 o 11 7 -10 1.48 5.09 33.95 o 13 7 -10 3.66 7.82 34.47 o -15 1 -9 12.55 20.82 26.52 o -13 1 -9 25.17 43.23 25.17 o -11 1 -9 276.85 262.84 30.11 o -9 1 -9 1.22 9.63 23.00 o -7 1 -9 18.04 36.55 23.32 o -5 1 -9 133.34 132.43 20.04 o -3 1 -9 6.69 1.89 19.09 o -1 1 -9 110.04 102.22 20.38 o 1 1 -9 306.44 315.16 21.22 o 3 1 -9 385.53 412.01 24.44 o 5 1 -9 295.41 273.05 20.48 o 7 1 -9 1431.92 1423.82 91.64 o 9 1 -9 112.29 91.84 23.22 o 11 1 -9 253.26 252.24 24.46 o 13 1 -9 1072.23 1172.50 47.67 o 15 1 -9 305.70 354.51 39.08 o -14 2 -9 2.16 -8.92 28.86 o -12 2 -9 12.15 19.87 26.84 o -10 2 -9 27.81 14.73 25.65 o -8 2 -9 36.86 50.90 25.28 o -6 2 -9 391.47 444.18 22.12 o -4 2 -9 594.11 652.40 29.19 o -2 2 -9 117.02 134.52 19.63 o 0 2 -9 213.72 231.81 19.91 o 2 2 -9 46.98 31.20 19.06 o 4 2 -9 852.96 941.90 25.36 o 6 2 -9 140.73 113.96 24.28 o 8 2 -9 1665.75 1739.16 32.83 o 10 2 -9 2045.16 2228.15 84.00 o 12 2 -9 819.77 917.64 35.96 o 14 2 -9 273.65 252.10 52.35 o 16 2 -9 523.31 488.09 40.65 o 18 2 -9 241.95 -79.64 39.82 o -13 3 -9 122.31 99.10 24.55 o -11 3 -9 169.23 186.24 25.62 o -9 3 -9 182.86 185.72 29.05 o -7 3 -9 521.34 596.57 29.40 o -5 3 -9 480.95 503.53 22.70 o -3 3 -9 322.12 344.35 26.91 o -1 3 -9 148.94 159.71 20.23 o 1 3 -9 226.70 241.21 26.16 o 3 3 -9 39.48 51.63 24.28 o 5 3 -9 620.17 609.27 29.91 o 7 3 -9 174.73 174.77 26.77 o 9 3 -9 157.87 138.45 26.74 o 11 3 -9 3.17 22.32 26.50 o 13 3 -9 21.36 30.54 26.91 o 15 3 -9 249.54 302.99 39.94 o 17 3 -9 52.16 48.23 38.20 o 19 3 -9 30.04 -8.65 56.54 o -12 4 -9 20.60 3.08 26.42 o -10 4 -9 44.33 34.83 25.09 o -8 4 -9 219.16 231.99 26.65 o -6 4 -9 11.38 8.79 23.01 o -4 4 -9 0.44 -9.97 26.59 o -2 4 -9 2.22 8.71 25.70 o 0 4 -9 13.11 7.59 29.36 o 2 4 -9 23.61 10.29 22.08 o 4 4 -9 651.20 667.19 25.64 o 6 4 -9 241.23 196.05 27.93 o 8 4 -9 76.91 109.10 28.99 o 10 4 -9 21.19 48.30 30.86 o 12 4 -9 61.14 100.55 31.68 o 14 4 -9 7.38 1.19 27.28 o 16 4 -9 126.32 115.63 41.08 o 18 4 -9 1.44 5.13 39.81 o 20 4 -9 18.46 -7.56 41.42 o -11 5 -9 46.46 11.77 26.28 o -9 5 -9 184.53 144.72 23.84 o -7 5 -9 145.25 132.74 28.58 o -5 5 -9 71.80 92.22 23.63 o -3 5 -9 79.30 108.27 25.95 o -1 5 -9 264.93 260.26 22.94 o 1 5 -9 273.01 313.52 22.07 o 3 5 -9 35.10 31.92 26.23 o 5 5 -9 149.56 193.79 26.92 o 7 5 -9 522.64 590.94 49.27 o 9 5 -9 160.71 184.77 43.02 o 11 5 -9 49.82 87.54 44.31 o 13 5 -9 20.67 36.19 28.64 o 15 5 -9 66.48 65.50 32.98 o 17 5 -9 5.77 9.35 57.00 o 19 5 -9 88.87 75.18 44.31 o -8 6 -9 28.75 13.02 24.31 o -6 6 -9 92.31 54.42 25.89 o -4 6 -9 164.10 131.87 23.88 o -2 6 -9 190.37 148.97 23.38 o 0 6 -9 57.95 30.16 25.12 o 2 6 -9 620.77 501.55 73.49 o 4 6 -9 0.60 -8.16 30.51 o 6 6 -9 10.35 -15.36 42.84 o 8 6 -9 96.58 91.46 34.75 o 10 6 -9 302.87 296.80 73.87 o 12 6 -9 41.95 10.40 35.02 o 14 6 -9 38.36 22.57 35.48 o 16 6 -9 26.41 8.66 31.59 o 18 6 -9 11.84 -3.12 44.25 o 20 6 -9 97.02 99.88 46.33 o -3 7 -9 4.85 -1.93 26.16 o -1 7 -9 2.20 9.88 25.13 o 1 7 -9 4.74 14.75 27.39 o 3 7 -9 126.02 128.62 25.60 o 5 7 -9 109.16 136.10 47.07 o 7 7 -9 201.83 183.32 33.35 o 9 7 -9 185.66 176.50 34.45 o 11 7 -9 69.25 37.04 33.82 o 13 7 -9 143.98 138.12 34.56 o 15 7 -9 306.50 273.66 35.91 o 17 7 -9 81.29 79.39 47.95 o 4 8 -9 26.74 40.56 31.50 o 6 8 -9 89.15 53.14 49.62 o 8 8 -9 0.71 19.29 38.11 o 10 8 -9 19.02 -14.99 40.51 o -16 0 -8 37.76 36.65 39.51 o -14 0 -8 118.73 111.16 45.29 o -12 0 -8 1417.42 1533.55 92.93 o -10 0 -8 65.68 74.93 33.04 o -8 0 -8 29.79 11.81 31.46 o -6 0 -8 5.03 -11.42 27.12 o -4 0 -8 51.68 44.44 31.36 o -2 0 -8 426.31 361.68 40.70 o 0 0 -8 4609.57 4770.67 51.92 o 2 0 -8 1860.57 1879.41 40.11 o 4 0 -8 3136.14 3113.78 78.77 o 6 0 -8 1378.66 1335.78 34.15 o 8 0 -8 2333.04 2502.85 44.44 o 10 0 -8 1838.73 1777.49 57.36 o 12 0 -8 875.78 865.98 47.09 o 14 0 -8 312.97 375.02 40.87 o -17 1 -8 52.39 86.85 29.25 o -15 1 -8 214.39 215.57 28.32 o -13 1 -8 10.74 3.73 25.54 o -11 1 -8 14.53 7.08 24.21 o -9 1 -8 186.69 232.95 26.46 o -7 1 -8 13.55 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