# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_I _shelx_title ' f90713a in Cc' _shelx_refln_list_code 4 _shelx_F_calc_maximum 470.88 _exptl_crystal_F_000 1776.00 _reflns_d_resolution_high 0.8105 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 38.6797 _cell_length_b 12.2999 _cell_length_c 9.9749 _cell_angle_alpha 90.000 _cell_angle_beta 101.263 _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 0 0 -12 33.51 83.85 77.25 o 2 0 -12 81.81 183.93 83.58 o 4 0 -12 7.78 132.79 79.18 o 6 0 -12 79.86 357.68 87.43 o 14 0 -12 26.07 -25.84 70.66 o 16 0 -12 84.22 157.26 83.30 o 18 0 -12 55.40 80.28 75.61 o 1 1 -12 78.49 153.01 63.81 o 3 1 -12 8.90 104.23 55.93 o 5 1 -12 36.93 131.11 52.31 o 7 1 -12 372.87 583.67 70.30 o 15 1 -12 24.71 33.88 49.25 o 17 1 -12 40.47 71.71 49.16 o 19 1 -12 39.91 56.35 45.09 o 2 2 -12 0.17 48.39 73.96 o 4 2 -12 41.51 50.04 62.68 o 6 2 -12 117.83 287.18 62.16 o 8 2 -12 36.78 215.27 76.70 o 14 2 -12 31.93 89.35 80.28 o 16 2 -12 28.43 4.22 50.72 o 5 3 -12 3.17 61.58 60.76 o 7 3 -12 271.86 337.89 81.93 o 9 3 -12 134.49 316.99 74.51 o 11 3 -12 6.26 77.80 56.91 o 13 3 -12 35.73 69.83 75.61 o -11 1 -11 0.13 -64.88 64.06 o -9 1 -11 33.67 10.17 65.43 o -7 1 -11 51.01 33.27 64.33 o -5 1 -11 32.44 30.24 60.48 o -3 1 -11 185.84 275.59 53.17 o -1 1 -11 34.89 55.67 44.73 o 1 1 -11 58.85 118.81 44.60 o 3 1 -11 338.93 548.93 99.11 o 5 1 -11 0.67 113.00 56.09 o 11 1 -11 2.57 -7.07 36.64 o 13 1 -11 60.24 68.46 40.63 o 15 1 -11 38.52 36.14 38.59 o 17 1 -11 1.40 42.24 46.60 o 19 1 -11 26.48 22.81 34.12 o 21 1 -11 42.93 38.03 37.12 o 23 1 -11 8.96 16.09 36.34 o 25 1 -11 36.72 6.27 36.51 o 27 1 -11 9.89 14.29 36.06 o 29 1 -11 4.24 -7.71 39.29 o -10 2 -11 118.96 185.85 76.70 o -8 2 -11 23.78 61.86 66.26 o -6 2 -11 49.64 187.78 75.88 o -4 2 -11 51.92 122.62 69.56 o -2 2 -11 13.68 24.74 51.41 o 0 2 -11 97.78 79.45 61.58 o 2 2 -11 178.64 333.88 54.44 o 4 2 -11 161.40 292.07 88.53 o 6 2 -11 7.10 87.98 54.99 o 10 2 -11 57.95 72.03 58.83 o 12 2 -11 41.81 48.27 42.23 o 14 2 -11 47.03 86.28 42.89 o 16 2 -11 36.86 31.26 38.44 o 18 2 -11 19.35 42.61 50.59 o 20 2 -11 13.40 18.87 36.64 o 22 2 -11 48.66 104.80 42.64 o 24 2 -11 101.27 100.66 64.20 o 26 2 -11 61.79 84.36 43.84 o 28 2 -11 51.96 64.95 42.04 o -9 3 -11 29.62 -5.77 58.01 o -7 3 -11 15.98 50.31 65.43 o -5 3 -11 10.85 -16.50 52.51 o -3 3 -11 28.89 -2.20 53.06 o -1 3 -11 9.75 4.67 50.04 o 1 3 -11 1.82 3.85 56.09 o 3 3 -11 169.71 221.87 66.81 o 5 3 -11 47.58 103.92 56.09 o 7 3 -11 129.19 162.21 57.73 o 9 3 -11 149.84 214.44 78.08 o 11 3 -11 44.75 61.86 58.28 o 13 3 -11 52.56 87.85 41.41 o 15 3 -11 5.19 5.52 36.82 o 17 3 -11 3.31 18.01 39.87 o 19 3 -11 23.64 39.32 39.06 o 21 3 -11 132.01 152.33 46.84 o 23 3 -11 30.25 32.07 39.56 o 25 3 -11 49.10 40.06 40.51 o 27 3 -11 19.96 10.19 39.70 o -8 4 -11 8.31 9.07 53.34 o -6 4 -11 29.27 12.65 57.46 o -4 4 -11 7.56 90.18 66.26 o -2 4 -11 3.43 -4.12 53.34 o 0 4 -11 225.11 213.62 66.26 o 2 4 -11 8.73 52.24 58.28 o 4 4 -11 2.49 3.30 54.44 o 6 4 -11 66.09 129.49 57.46 o 8 4 -11 182.12 183.10 58.01 o 10 4 -11 179.32 176.66 44.74 o 12 4 -11 58.66 24.47 60.21 o 14 4 -11 15.14 11.43 41.12 o 16 4 -11 26.77 68.37 42.86 o 18 4 -11 74.05 77.68 42.75 o 20 4 -11 16.53 20.51 39.87 o 22 4 -11 20.20 17.70 42.72 o 24 4 -11 13.44 46.07 42.27 o -5 5 -11 11.35 -18.42 52.51 o -3 5 -11 20.64 -40.96 51.96 o -1 5 -11 37.20 88.80 62.68 o 1 5 -11 24.23 7.42 56.64 o 3 5 -11 81.26 131.14 62.41 o 5 5 -11 62.86 76.16 58.28 o 7 5 -11 40.14 100.90 56.09 o 9 5 -11 60.63 101.17 55.81 o 11 5 -11 45.90 114.92 59.38 o 15 5 -11 100.98 51.41 64.06 o 17 5 -11 9.12 26.94 55.54 o 19 5 -11 12.10 12.77 40.95 o 21 5 -11 53.41 93.53 47.33 o 0 6 -11 63.02 60.64 35.26 o 2 6 -11 24.68 35.80 31.59 o 4 6 -11 11.69 4.31 27.62 o 6 6 -11 53.29 125.37 67.36 o 8 6 -11 16.11 69.28 57.19 o 10 6 -11 31.71 95.95 62.68 o 12 6 -11 102.29 190.25 65.98 o 14 6 -11 13.95 92.10 61.31 o 16 6 -11 8.51 19.52 83.30 o 18 6 -11 6.21 29.69 76.70 o -14 0 -10 78.65 40.96 58.01 o -12 0 -10 22.91 9.62 51.41 o -10 0 -10 35.95 36.84 61.03 o -8 0 -10 75.14 112.72 56.64 o -6 0 -10 70.07 42.89 57.46 o -4 0 -10 1366.84 1404.61 116.02 o -2 0 -10 558.67 597.69 93.20 o 0 0 -10 1083.38 1537.12 124.82 o 2 0 -10 1504.92 1773.01 127.02 o 8 0 -10 702.17 851.45 96.22 o 10 0 -10 32.71 80.55 52.24 o 12 0 -10 245.39 330.46 70.66 o 14 0 -10 233.42 248.81 61.31 o 16 0 -10 145.47 189.15 57.73 o 18 0 -10 605.20 845.40 93.48 o 20 0 -10 292.93 302.70 65.16 o 22 0 -10 311.71 356.31 69.83 o 24 0 -10 802.93 907.54 100.35 o 26 0 -10 743.48 835.51 105.02 o 28 0 -10 40.45 103.10 59.66 o 30 0 -10 140.53 119.59 60.48 o 32 0 -10 67.35 111.35 60.48 o 34 0 -10 52.46 53.34 50.04 o -19 1 -10 33.51 -1.92 58.56 o -17 1 -10 11.90 -14.85 50.59 o -15 1 -10 1.77 -9.62 58.56 o -13 1 -10 41.52 41.24 53.34 o -11 1 -10 67.55 84.40 54.44 o -9 1 -10 2.20 -6.54 39.17 o -7 1 -10 75.55 108.68 65.98 o -5 1 -10 14.42 -12.18 33.22 o -3 1 -10 128.17 188.71 43.33 o -1 1 -10 451.58 543.29 59.19 o 1 1 -10 257.46 336.31 49.18 o 3 1 -10 1170.52 1369.69 116.57 o 7 1 -10 267.11 357.61 54.82 o 9 1 -10 79.68 67.58 40.14 o 11 1 -10 507.94 642.82 65.60 o 13 1 -10 117.16 135.06 46.74 o 15 1 -10 379.37 408.85 53.73 o 17 1 -10 317.67 386.23 53.34 o 19 1 -10 144.78 164.05 42.27 o 21 1 -10 602.18 610.15 60.65 o 23 1 -10 41.64 38.74 32.38 o 25 1 -10 68.71 77.02 34.96 o 27 1 -10 135.38 145.83 40.14 o 29 1 -10 22.03 35.02 33.35 o 31 1 -10 4.16 21.59 35.50 o 33 1 -10 6.64 -22.40 34.60 o -18 2 -10 2.47 -53.34 55.54 o -16 2 -10 5.35 -34.92 60.48 o -14 2 -10 8.41 -60.21 53.34 o -12 2 -10 22.77 31.07 54.44 o -10 2 -10 269.39 289.50 67.36 o -8 2 -10 14.76 29.42 52.24 o -6 2 -10 17.17 46.46 56.64 o -4 2 -10 119.42 183.38 60.21 o -2 2 -10 179.17 192.14 47.16 o 0 2 -10 393.97 607.24 60.45 o 2 2 -10 434.96 689.41 162.48 o 4 2 -10 328.23 385.45 65.71 o 6 2 -10 396.91 495.70 83.85 o 8 2 -10 1087.07 1278.22 83.51 o 10 2 -10 15.42 41.84 35.60 o 12 2 -10 38.69 33.94 33.88 o 14 2 -10 46.50 40.10 36.84 o 16 2 -10 277.20 307.14 48.20 o 18 2 -10 680.00 724.65 65.61 o 20 2 -10 200.99 229.89 45.65 o 22 2 -10 46.40 43.24 33.46 o 24 2 -10 177.74 174.80 41.05 o 26 2 -10 22.36 31.25 37.39 o 28 2 -10 3.46 -14.08 31.82 o 30 2 -10 119.90 134.35 41.49 o 32 2 -10 63.38 84.42 41.41 o 34 2 -10 4.49 -0.85 39.71 o -17 3 -10 122.77 194.65 73.41 o -15 3 -10 19.41 -10.45 55.54 o -13 3 -10 71.75 46.19 55.54 o -11 3 -10 5.15 -34.92 47.56 o -9 3 -10 37.68 18.97 47.84 o -7 3 -10 271.91 236.99 66.26 o -5 3 -10 57.33 56.36 48.94 o -3 3 -10 143.13 113.00 53.89 o -1 3 -10 87.30 85.23 49.21 o 1 3 -10 510.45 608.69 87.98 o 3 3 -10 218.18 352.73 65.71 o 5 3 -10 793.41 905.06 92.93 o 9 3 -10 64.36 87.76 36.30 o 11 3 -10 495.90 582.48 62.08 o 13 3 -10 50.12 65.62 36.28 o 15 3 -10 339.69 446.83 55.34 o 17 3 -10 44.64 23.92 31.49 o 19 3 -10 75.35 117.06 38.26 o 21 3 -10 133.16 196.44 43.45 o 23 3 -10 218.57 251.68 46.36 o 25 3 -10 10.08 16.61 33.98 o 27 3 -10 105.14 82.32 37.50 o 29 3 -10 132.86 199.51 44.39 o 31 3 -10 19.03 32.50 37.61 o 33 3 -10 9.04 12.96 40.35 o -16 4 -10 120.18 136.64 65.43 o -14 4 -10 16.86 -39.59 59.11 o -12 4 -10 16.65 -12.37 50.86 o -10 4 -10 289.05 329.36 73.41 o -8 4 -10 30.95 58.83 53.34 o -6 4 -10 14.54 -7.42 44.81 o -4 4 -10 8.47 98.97 56.91 o -2 4 -10 18.76 39.31 47.56 o 0 4 -10 83.56 84.40 50.04 o 2 4 -10 200.14 187.50 59.11 o 4 4 -10 140.01 118.76 43.44 o 6 4 -10 147.88 155.59 40.83 o 8 4 -10 277.08 390.12 67.08 o 10 4 -10 14.30 51.96 50.31 o 12 4 -10 96.64 200.15 62.41 o 14 4 -10 148.47 206.75 60.76 o 16 4 -10 149.70 175.13 58.56 o 18 4 -10 162.50 145.36 43.99 o 20 4 -10 77.55 67.28 37.13 o 22 4 -10 8.83 28.55 34.68 o 24 4 -10 192.21 224.95 46.34 o 26 4 -10 0.68 5.77 33.02 o 28 4 -10 0.85 0.15 35.58 o 30 4 -10 52.57 50.25 40.14 o -13 5 -10 26.11 35.19 57.19 o -11 5 -10 45.70 47.01 57.19 o -9 5 -10 59.95 23.92 51.41 o -7 5 -10 244.63 129.49 60.48 o -5 5 -10 23.19 18.97 47.84 o -3 5 -10 16.63 -7.97 45.91 o -1 5 -10 41.92 63.78 47.01 o 1 5 -10 27.94 -1.10 38.22 o 3 5 -10 32.78 33.53 31.19 o 5 5 -10 263.86 200.27 34.67 o 7 5 -10 18.43 40.30 25.58 o 9 5 -10 44.10 54.47 30.63 o 11 5 -10 174.40 210.53 62.00 o 13 5 -10 78.39 114.92 52.24 o 15 5 -10 259.39 400.02 71.21 o 17 5 -10 176.51 158.63 57.73 o 19 5 -10 17.75 30.79 48.11 o 21 5 -10 84.01 83.58 53.06 o 23 5 -10 41.65 31.62 34.22 o 25 5 -10 7.85 -39.02 33.01 o 27 5 -10 41.27 53.67 40.30 o 29 5 -10 41.50 102.06 42.75 o -12 6 -10 14.95 30.52 62.41 o -10 6 -10 227.17 218.29 67.36 o -8 6 -10 8.90 -37.39 50.04 o -6 6 -10 28.98 0.55 45.91 o -4 6 -10 217.36 172.38 61.58 o -2 6 -10 28.97 20.89 45.36 o 0 6 -10 21.78 29.42 46.74 o 2 6 -10 74.01 61.04 27.82 o 4 6 -10 56.05 86.76 38.49 o 6 6 -10 4.23 22.61 26.47 o 8 6 -10 203.14 209.63 37.90 o 10 6 -10 56.36 44.54 34.64 o 12 6 -10 184.03 197.52 57.87 o 14 6 -10 284.41 342.45 111.07 o 16 6 -10 5.43 20.92 34.53 o 20 6 -10 43.73 59.66 63.78 o 22 6 -10 50.45 90.18 69.28 o 24 6 -10 137.49 116.84 63.23 o 26 6 -10 8.61 85.50 72.03 o -9 7 -10 3.43 -1.92 58.28 o -7 7 -10 77.67 67.91 52.51 o -5 7 -10 11.74 27.22 53.06 o -3 7 -10 29.52 22.54 55.81 o -1 7 -10 54.23 49.76 52.79 o 1 7 -10 19.52 17.21 27.77 o 3 7 -10 34.44 13.72 23.05 o 5 7 -10 232.06 257.06 62.41 o 7 7 -10 49.26 46.46 54.44 o 9 7 -10 11.69 16.16 26.14 o 11 7 -10 6.85 4.10 26.34 o 13 7 -10 27.16 50.75 27.43 o 15 7 -10 35.79 70.08 41.51 o 17 7 -10 420.64 482.96 119.73 o 19 7 -10 4.12 -16.33 29.59 o 21 7 -10 63.52 32.68 36.06 o 23 7 -10 0.63 11.55 54.99 o -4 8 -10 79.64 45.64 52.24 o -2 8 -10 15.59 7.76 25.98 o 0 8 -10 8.11 2.55 22.14 o 2 8 -10 28.43 45.76 53.89 o 4 8 -10 53.78 39.10 25.35 o 6 8 -10 36.10 18.58 27.36 o 8 8 -10 65.28 69.34 29.92 o 10 8 -10 12.79 13.18 27.76 o 12 8 -10 8.93 -11.08 26.93 o 14 8 -10 46.55 60.23 28.23 o 16 8 -10 21.24 19.26 38.76 o 18 8 -10 64.10 76.67 39.31 o -23 1 -9 27.53 -22.54 44.81 o -21 1 -9 8.55 -7.97 50.86 o -19 1 -9 9.77 -4.67 45.64 o -17 1 -9 51.27 44.54 50.59 o -15 1 -9 29.83 35.47 47.01 o -13 1 -9 96.75 94.73 39.06 o -11 1 -9 94.13 90.43 36.00 o -9 1 -9 86.22 103.92 40.24 o -7 1 -9 90.65 86.99 34.90 o -5 1 -9 0.01 -2.05 28.17 o -3 1 -9 143.16 155.63 41.56 o -1 1 -9 210.03 263.07 41.73 o 1 1 -9 108.04 184.89 35.97 o 3 1 -9 128.20 144.34 54.44 o 5 1 -9 136.94 179.65 38.67 o 7 1 -9 50.29 48.43 27.36 o 9 1 -9 38.22 44.95 27.16 o 11 1 -9 62.67 69.57 28.23 o 13 1 -9 539.09 612.44 54.46 o 15 1 -9 21.45 40.70 27.40 o 17 1 -9 64.79 94.70 31.15 o 19 1 -9 88.79 129.78 34.33 o 21 1 -9 34.14 19.76 29.97 o 23 1 -9 13.25 24.43 28.66 o 25 1 -9 78.37 96.58 29.84 o 27 1 -9 11.25 6.98 26.00 o 29 1 -9 8.59 7.18 25.76 o 31 1 -9 167.56 145.47 38.59 o 33 1 -9 105.68 144.80 43.45 o 35 1 -9 0.72 -7.54 37.06 o 37 1 -9 41.75 47.67 41.41 o -24 2 -9 31.66 43.99 55.26 o -22 2 -9 55.92 31.89 50.31 o -18 2 -9 5.35 -33.82 48.11 o -16 2 -9 3.54 -56.91 43.44 o -14 2 -9 66.95 35.19 46.19 o -12 2 -9 241.43 235.89 60.76 o -10 2 -9 27.67 -21.72 41.51 o -8 2 -9 579.03 540.51 77.25 o -6 2 -9 485.72 572.96 55.88 o -4 2 -9 572.04 666.98 58.53 o -2 2 -9 286.69 404.92 49.57 o 0 2 -9 247.41 306.85 50.72 o 2 2 -9 563.78 573.50 71.21 o 4 2 -9 177.63 166.88 49.76 o 6 2 -9 86.39 92.39 31.97 o 8 2 -9 88.96 101.45 32.44 o 10 2 -9 347.07 399.65 47.67 o 12 2 -9 119.82 99.22 36.02 o 14 2 -9 209.22 216.65 38.20 o 16 2 -9 32.86 85.33 30.71 o 18 2 -9 53.51 78.57 29.35 o 20 2 -9 770.11 827.79 63.79 o 22 2 -9 252.18 245.07 40.53 o 24 2 -9 83.16 86.68 30.88 o 26 2 -9 249.20 274.96 41.60 o 28 2 -9 77.98 73.73 32.36 o 30 2 -9 48.15 54.64 33.59 o 32 2 -9 486.13 514.35 57.25 o 34 2 -9 82.60 83.86 42.85 o 36 2 -9 1.92 -0.61 37.46 o 38 2 -9 180.18 195.52 46.60 o -23 3 -9 47.38 -17.60 50.86 o -21 3 -9 42.53 99.25 56.64 o -19 3 -9 8.19 0.27 47.56 o -17 3 -9 45.00 61.86 51.69 o -15 3 -9 4.95 3.30 46.74 o -13 3 -9 59.68 12.10 45.36 o -11 3 -9 80.04 32.17 44.81 o -9 3 -9 0.43 -29.42 43.44 o -7 3 -9 254.64 251.83 58.28 o -5 3 -9 217.93 143.51 51.14 o -3 3 -9 4.23 -20.34 36.57 o -1 3 -9 486.96 578.82 75.74 o 1 3 -9 129.69 207.30 48.39 o 3 3 -9 109.86 161.11 45.64 o 5 3 -9 309.27 355.21 40.69 o 7 3 -9 1442.60 1486.00 287.03 o 9 3 -9 99.65 115.53 29.39 o 11 3 -9 104.49 76.16 41.51 o 13 3 -9 46.16 37.94 39.04 o 15 3 -9 16.08 43.71 42.34 o 17 3 -9 331.45 343.24 48.52 o 19 3 -9 75.21 98.66 32.62 o 21 3 -9 68.85 86.52 32.65 o 23 3 -9 9.74 -9.29 21.72 o 25 3 -9 155.80 170.61 37.27 o 27 3 -9 92.87 88.59 33.20 o 29 3 -9 32.11 26.77 31.46 o 31 3 -9 55.81 81.83 37.17 o 33 3 -9 2.11 -14.46 32.51 o 35 3 -9 39.89 11.43 39.45 o 37 3 -9 2.21 -4.71 40.43 o -22 4 -9 13.11 -14.85 52.51 o -20 4 -9 56.14 55.81 59.11 o -18 4 -9 30.95 45.09 49.76 o -16 4 -9 17.82 28.32 50.59 o -12 4 -9 27.19 -13.47 43.44 o -10 4 -9 82.73 67.08 49.21 o -8 4 -9 42.96 6.32 43.71 o -6 4 -9 248.56 250.18 59.66 o -4 4 -9 674.58 679.62 82.20 o -2 4 -9 10.46 94.30 42.06 o 0 4 -9 38.69 69.28 45.36 o 2 4 -9 78.71 56.64 38.76 o 4 4 -9 860.87 787.67 81.10 o 6 4 -9 6.20 16.85 19.15 o 8 4 -9 14.31 70.32 25.76 o 10 4 -9 393.68 444.64 43.39 o 12 4 -9 156.00 169.80 32.29 o 14 4 -9 499.74 557.32 75.61 o 16 4 -9 172.38 215.96 36.13 o 18 4 -9 221.78 288.12 61.86 o 20 4 -9 340.90 356.03 67.91 o 22 4 -9 113.28 151.38 49.07 o 24 4 -9 1.91 -5.33 27.87 o 26 4 -9 22.50 14.04 31.87 o 28 4 -9 183.10 178.22 41.49 o 30 4 -9 16.83 12.65 34.61 o 32 4 -9 45.18 69.54 40.20 o 34 4 -9 0.28 -18.27 36.31 o 36 4 -9 8.51 -3.30 39.74 o -21 5 -9 18.47 10.72 51.14 o -19 5 -9 2.81 54.99 56.91 o -17 5 -9 228.96 304.90 69.01 o -15 5 -9 10.24 -23.09 48.94 o -13 5 -9 3.52 1.10 48.66 o -11 5 -9 54.62 56.36 51.41 o -9 5 -9 27.69 5.22 39.59 o -7 5 -9 510.73 578.72 80.00 o -5 5 -9 94.02 90.45 46.19 o -3 5 -9 78.82 70.93 44.81 o -1 5 -9 44.26 24.74 34.92 o 1 5 -9 384.92 380.78 66.81 o 3 5 -9 24.19 42.06 36.02 o 5 5 -9 40.91 24.95 23.05 o 7 5 -9 342.92 317.71 87.29 o 9 5 -9 1.63 24.91 25.54 o 11 5 -9 143.19 94.92 28.80 o 13 5 -9 309.56 293.10 38.10 o 15 5 -9 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