# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_I _shelx_title ' st3 in C2/c' _shelx_refln_list_code 4 _shelx_F_calc_maximum 104.20 _exptl_crystal_F_000 248.00 _reflns_d_resolution_high 0.7966 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 9.3968 _cell_length_b 3.6728 _cell_length_c 12.7510 _cell_angle_alpha 90.000 _cell_angle_beta 95.598 _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 4011.40 3730.15 31.54 o 4 0 0 5940.16 5997.93 50.01 o 6 0 0 278.99 266.33 6.51 o 8 0 0 1811.00 1714.57 22.01 o 10 0 0 892.17 897.17 16.38 o 1 1 0 31.23 28.99 1.36 o 3 1 0 58.11 53.74 2.78 o 5 1 0 49.04 45.79 4.10 o 7 1 0 50.31 60.26 3.87 o 9 1 0 123.16 126.88 4.96 o 11 1 0 3.21 3.45 2.70 o 0 2 0 438.13 451.53 6.61 o 2 2 0 80.91 86.83 2.23 o 4 2 0 838.50 864.13 8.97 o 6 2 0 70.39 78.18 4.19 o 8 2 0 93.33 92.07 8.43 o 10 2 0 3.42 1.12 2.71 o 1 3 0 111.22 121.21 4.38 o 3 3 0 136.32 136.92 5.93 o 5 3 0 79.25 75.94 5.47 o 7 3 0 177.31 175.58 9.06 o 0 4 0 42.96 45.35 4.83 o 2 4 0 15.66 16.39 3.64 o 4 4 0 218.66 230.21 10.48 o -11 1 1 14.92 12.07 3.40 o -9 1 1 372.77 377.68 7.09 o -7 1 1 562.57 562.59 7.79 o -5 1 1 16.49 21.14 1.65 o -3 1 1 483.41 426.87 4.81 o -1 1 1 982.75 960.87 8.79 o 1 1 1 6075.47 5663.82 28.43 o 3 1 1 1137.54 1129.73 10.26 o 5 1 1 56.73 54.71 2.33 o 7 1 1 31.92 26.38 2.05 o 9 1 1 93.44 94.04 13.56 o 11 1 1 153.15 162.79 13.84 o -10 2 1 27.68 46.85 6.90 o -8 2 1 5.97 3.84 2.41 o -6 2 1 207.27 230.00 9.00 o -4 2 1 37.82 40.82 2.83 o -2 2 1 552.53 535.44 7.48 o 0 2 1 728.93 744.10 6.26 o 2 2 1 11.68 9.03 1.13 o 4 2 1 202.89 221.14 4.05 o 6 2 1 46.18 44.70 4.71 o 8 2 1 321.23 332.59 18.80 o 10 2 1 67.90 81.57 7.12 o -7 3 1 43.43 42.22 4.11 o -5 3 1 29.83 28.44 3.26 o -3 3 1 30.24 28.42 2.42 o -1 3 1 14.02 17.03 1.93 o 1 3 1 14.62 13.67 1.75 o 3 3 1 32.75 29.86 4.91 o 5 3 1 38.09 39.89 7.21 o 7 3 1 11.86 12.68 2.79 o -4 4 1 19.85 19.00 3.86 o -2 4 1 33.17 31.03 3.36 o 0 4 1 4.88 4.30 2.19 o 2 4 1 2.52 0.68 2.57 o 4 4 1 8.70 7.60 3.19 o -10 0 2 106.31 102.27 13.89 o -8 0 2 664.29 673.04 12.89 o -6 0 2 530.86 553.93 13.10 o -4 0 2 148.00 125.14 3.97 o -2 0 2 10.04 7.54 1.17 o 0 0 2 390.74 396.69 6.03 o 2 0 2 1615.71 1467.35 13.68 o 4 0 2 808.39 821.83 10.43 o 6 0 2 203.16 204.79 6.79 o 8 0 2 36.54 30.75 5.38 o 10 0 2 18.65 18.48 5.05 o -11 1 2 86.70 93.47 7.15 o -9 1 2 373.83 402.36 9.46 o -7 1 2 867.34 838.11 10.56 o -5 1 2 579.87 594.99 7.07 o -3 1 2 4003.84 4036.04 24.88 o -1 1 2 831.74 871.55 8.43 o 1 1 2 10857.01 10442.58 132.37 o 3 1 2 177.58 162.04 2.80 o 5 1 2 1561.59 1590.04 12.92 o 7 1 2 13.30 13.30 1.97 o 9 1 2 537.49 530.15 10.13 o 11 1 2 129.85 117.15 14.58 o -10 2 2 1.25 3.53 2.83 o -8 2 2 105.54 113.78 6.53 o -6 2 2 235.64 242.66 6.31 o -4 2 2 22.09 22.82 2.34 o -2 2 2 476.54 456.90 7.18 o 0 2 2 234.01 242.06 3.30 o 2 2 2 1283.41 1323.50 10.22 o 4 2 2 29.45 38.45 3.46 o 6 2 2 324.23 304.39 6.22 o 8 2 2 30.53 31.68 4.14 o 10 2 2 148.36 147.67 11.82 o -7 3 2 133.03 137.06 22.82 o -5 3 2 20.10 20.54 3.09 o -3 3 2 515.03 507.66 8.01 o -1 3 2 135.97 135.95 4.02 o 1 3 2 61.01 57.62 3.36 o 3 3 2 12.48 14.18 2.29 o 5 3 2 238.33 241.85 7.27 o 7 3 2 133.69 114.77 8.80 o -4 4 2 44.87 32.54 4.91 o -2 4 2 32.52 35.84 5.32 o 0 4 2 16.13 10.78 4.45 o 2 4 2 56.49 65.76 10.37 o 4 4 2 14.56 16.91 4.12 o -11 1 3 3.25 4.41 2.93 o -9 1 3 27.08 23.00 3.56 o -7 1 3 372.80 374.75 6.44 o -5 1 3 731.52 729.01 8.09 o -3 1 3 39.32 28.80 1.40 o -1 1 3 461.26 415.09 5.44 o 1 1 3 142.34 147.99 2.06 o 3 1 3 780.91 846.81 6.52 o 5 1 3 162.83 182.50 6.89 o 7 1 3 55.86 46.78 4.90 o 9 1 3 76.92 62.07 4.19 o 11 1 3 7.37 15.54 3.66 o -10 2 3 2.44 2.07 2.70 o -8 2 3 160.75 177.81 6.21 o -6 2 3 184.11 186.88 7.61 o -4 2 3 36.67 38.98 3.33 o -2 2 3 100.51 96.45 3.36 o 0 2 3 240.78 262.31 3.44 o 2 2 3 736.22 735.33 7.00 o 4 2 3 212.71 222.78 4.82 o 6 2 3 60.97 58.98 3.41 o 8 2 3 36.84 27.23 3.37 o 10 2 3 67.85 72.27 8.44 o -7 3 3 29.71 33.90 4.82 o -5 3 3 14.39 12.88 3.11 o -3 3 3 115.88 105.69 4.58 o -1 3 3 84.19 84.53 3.79 o 1 3 3 99.96 88.56 5.75 o 3 3 3 41.85 34.60 4.19 o 5 3 3 23.01 30.63 3.99 o 7 3 3 28.40 22.03 3.33 o -4 4 3 12.81 9.68 2.41 o -2 4 3 60.56 60.43 5.84 o 0 4 3 206.34 243.99 13.16 o 2 4 3 68.33 59.88 5.90 o 4 4 3 8.70 10.61 3.65 o -10 0 4 121.81 126.54 7.16 o -8 0 4 175.27 186.52 8.10 o -6 0 4 139.82 121.17 4.91 o -4 0 4 2518.30 2543.16 25.64 o -2 0 4 3600.11 3660.06 31.98 o 0 0 4 1105.49 1160.05 11.88 o 2 0 4 2486.45 2650.94 27.98 o 4 0 4 262.30 269.95 5.41 o 6 0 4 817.29 845.49 16.30 o 8 0 4 35.36 27.16 5.34 o 10 0 4 346.45 369.27 16.99 o -11 1 4 12.00 7.53 2.58 o -9 1 4 74.23 84.29 6.80 o -7 1 4 9.77 11.53 2.07 o -5 1 4 24.69 19.39 1.66 o -3 1 4 646.59 628.11 8.38 o -1 1 4 1422.25 1447.35 10.50 o 1 1 4 24.53 26.32 1.25 o 3 1 4 195.87 204.84 3.82 o 5 1 4 171.06 173.71 4.60 o 7 1 4 475.14 410.60 8.14 o 9 1 4 21.32 14.36 3.70 o -10 2 4 178.36 191.31 16.81 o -8 2 4 217.72 207.45 6.82 o -6 2 4 1062.08 1036.75 14.25 o -4 2 4 13.91 13.22 2.40 o -2 2 4 1788.77 1723.90 16.84 o 0 2 4 21.64 24.70 1.40 o 2 2 4 1434.81 1406.51 15.10 o 4 2 4 160.16 163.48 4.25 o 6 2 4 198.96 201.72 6.40 o 8 2 4 93.06 95.76 4.76 o -7 3 4 238.57 260.84 8.05 o -5 3 4 158.21 160.49 7.84 o -3 3 4 11.88 12.96 1.95 o -1 3 4 42.97 39.37 2.70 o 1 3 4 508.06 480.93 11.57 o 3 3 4 688.56 669.00 11.33 o 5 3 4 5.69 5.64 2.45 o 7 3 4 51.40 57.11 5.03 o -4 4 4 38.92 38.86 3.40 o -2 4 4 32.62 27.43 6.00 o 0 4 4 93.35 106.09 10.61 o 2 4 4 128.70 143.24 12.51 o -11 1 5 1.88 0.30 3.05 o -9 1 5 9.23 5.18 2.02 o -7 1 5 8.91 9.66 2.03 o -5 1 5 144.50 154.57 3.64 o -3 1 5 134.90 141.55 3.21 o -1 1 5 380.25 399.59 4.63 o 1 1 5 276.07 295.20 3.80 o 3 1 5 21.16 25.49 1.78 o 5 1 5 26.37 24.41 2.91 o 7 1 5 17.63 16.23 1.97 o 9 1 5 91.60 93.10 9.82 o -10 2 5 27.07 22.60 4.50 o -8 2 5 110.51 105.82 7.18 o -6 2 5 137.20 145.68 12.89 o -4 2 5 167.70 170.43 5.10 o -2 2 5 172.65 180.32 9.13 o 0 2 5 295.89 326.61 4.91 o 2 2 5 220.40 206.54 8.12 o 4 2 5 170.46 161.69 4.33 o 6 2 5 55.01 65.00 3.76 o 8 2 5 18.28 22.93 3.88 o -7 3 5 64.78 56.36 4.71 o -5 3 5 165.94 173.76 6.15 o -3 3 5 77.29 81.26 5.71 o -1 3 5 98.66 112.92 12.72 o 1 3 5 188.52 173.45 7.13 o 3 3 5 120.70 118.51 5.34 o 5 3 5 136.01 137.64 7.66 o 7 3 5 53.80 48.22 4.66 o -4 4 5 5.14 3.81 2.74 o -2 4 5 17.50 16.48 3.83 o 0 4 5 19.95 12.93 5.06 o 2 4 5 213.79 208.76 13.22 o -10 0 6 135.68 128.55 11.03 o -8 0 6 214.13 203.38 7.59 o -6 0 6 278.37 288.32 14.00 o -4 0 6 1150.95 1175.06 15.57 o -2 0 6 972.03 963.78 12.61 o 0 0 6 4938.66 4905.01 41.61 o 2 0 6 8.32 7.22 1.85 o 4 0 6 649.39 683.30 7.82 o 6 0 6 30.86 33.51 5.38 o 8 0 6 556.21 496.27 18.59 o 10 0 6 143.43 169.09 14.79 o -11 1 6 179.56 224.95 9.89 o -9 1 6 260.65 268.58 8.85 o -7 1 6 46.79 55.05 3.88 o -5 1 6 248.90 241.80 6.60 o -3 1 6 461.18 461.01 5.81 o -1 1 6 1814.17 1937.08 14.20 o 1 1 6 16.77 22.51 1.27 o 3 1 6 210.15 210.27 4.16 o 5 1 6 42.94 47.81 2.71 o 7 1 6 133.66 153.58 10.58 o 9 1 6 3.91 0.42 2.32 o -10 2 6 15.37 34.04 8.12 o -8 2 6 23.12 21.83 6.78 o -6 2 6 174.29 171.70 5.81 o -4 2 6 0.01 0.92 1.36 o -2 2 6 554.45 546.83 8.66 o 0 2 6 33.50 28.85 3.28 o 2 2 6 789.82 767.01 9.31 o 4 2 6 373.27 368.51 6.66 o 6 2 6 127.47 137.57 4.58 o 8 2 6 160.24 171.09 5.57 o -7 3 6 422.95 415.72 15.64 o -5 3 6 586.81 611.53 11.74 o -3 3 6 39.25 36.44 4.35 o -1 3 6 137.52 134.09 6.57 o 1 3 6 166.65 176.58 10.49 o 3 3 6 644.12 629.47 11.41 o 5 3 6 70.69 66.97 5.90 o 7 3 6 43.11 36.85 4.24 o -4 4 6 97.47 110.71 8.44 o -2 4 6 1.42 6.09 3.20 o 0 4 6 36.63 33.39 6.79 o -9 1 7 57.79 50.94 4.23 o -7 1 7 216.06 199.04 6.12 o -5 1 7 7.79 8.63 3.64 o -3 1 7 182.07 200.17 5.07 o -1 1 7 18.71 13.54 1.79 o 1 1 7 797.55 826.79 10.21 o 3 1 7 457.96 437.75 6.36 o 5 1 7 18.72 20.97 2.03 o 7 1 7 3.15 4.54 2.34 o 9 1 7 24.24 16.63 3.80 o -8 2 7 86.07 98.31 5.98 o -6 2 7 296.84 301.79 13.26 o -4 2 7 91.89 97.62 4.65 o -2 2 7 47.80 48.94 3.21 o 0 2 7 32.99 40.69 4.98 o 2 2 7 209.54 216.69 4.83 o 4 2 7 260.04 256.80 5.67 o 6 2 7 0.45 0.25 1.74 o 8 2 7 35.92 38.13 6.87 o -7 3 7 12.82 11.02 3.00 o -5 3 7 37.40 44.53 7.51 o -3 3 7 64.38 61.73 5.77 o -1 3 7 103.33 96.78 6.67 o 1 3 7 14.31 10.75 4.12 o 3 3 7 42.32 51.09 4.20 o 5 3 7 16.84 16.28 2.89 o -2 4 7 37.09 36.84 8.12 o -10 0 8 75.84 55.87 7.82 o -8 0 8 525.85 480.87 11.90 o -6 0 8 103.05 100.86 5.06 o -4 0 8 62.16 64.01 4.44 o -2 0 8 4.22 3.75 1.57 o 0 0 8 728.01 733.62 10.83 o 2 0 8 586.93 672.71 10.14 o 4 0 8 180.23 184.42 9.90 o 6 0 8 76.45 100.59 9.94 o 8 0 8 8.44 11.27 4.40 o -9 1 8 165.44 158.95 6.25 o -7 1 8 7.06 6.11 1.95 o -5 1 8 1053.46 1020.76 13.69 o -3 1 8 560.87 544.98 8.76 o -1 1 8 891.01 924.98 9.27 o 1 1 8 810.42 794.12 14.46 o 3 1 8 451.58 451.09 8.00 o 5 1 8 670.82 669.67 23.72 o 7 1 8 38.27 31.25 6.42 o 9 1 8 255.42 244.51 16.57 o -8 2 8 11.82 12.55 2.89 o -6 2 8 423.25 433.29 9.62 o -4 2 8 293.13 287.69 7.20 o -2 2 8 210.31 232.57 5.87 o 0 2 8 233.01 261.72 11.30 o 2 2 8 197.30 188.03 6.94 o 4 2 8 378.38 369.75 6.97 o 6 2 8 2.26 1.56 1.59 o 8 2 8 39.61 43.92 9.47 o -7 3 8 30.03 30.60 4.06 o -5 3 8 3.33 1.58 2.28 o -3 3 8 26.09 22.23 4.04 o -1 3 8 157.73 146.48 7.34 o 1 3 8 31.55 27.13 5.48 o 3 3 8 43.98 43.21 4.85 o 5 3 8 10.19 10.09 2.73 o -9 1 9 8.34 11.09 2.66 o -7 1 9 192.89 191.65 6.44 o -5 1 9 650.96 651.48 19.30 o -3 1 9 119.15 133.20 4.57 o -1 1 9 88.68 102.89 3.43 o 1 1 9 25.01 24.99 2.41 o 3 1 9 495.76 504.43 8.87 o 5 1 9 400.35 379.04 15.29 o 7 1 9 12.16 14.86 3.56 o -8 2 9 30.56 25.31 3.79 o -6 2 9 0.15 0.26 1.94 o -4 2 9 172.75 184.56 6.02 o -2 2 9 123.67 104.06 6.65 o 0 2 9 38.65 40.39 5.85 o 2 2 9 136.70 125.74 6.01 o 4 2 9 1.71 1.69 1.72 o 6 2 9 27.46 32.97 8.47 o -5 3 9 4.97 8.54 3.60 o -3 3 9 3.91 6.24 2.95 o -1 3 9 13.57 17.05 8.30 o 1 3 9 16.29 14.78 3.26 o 3 3 9 32.98 34.14 7.33 o 5 3 9 3.56 2.82 2.45 o -8 0 10 350.04 382.91 15.95 o -6 0 10 121.05 109.60 12.01 o -4 0 10 3208.22 3213.49 36.77 o -2 0 10 895.01 907.64 19.57 o 0 0 10 1055.55 1057.13 14.97 o 2 0 10 302.15 294.11 12.25 o 4 0 10 1137.91 1145.51 27.98 o 6 0 10 1120.37 1163.58 30.56 o 8 0 10 9.65 5.27 4.49 o -9 1 10 40.83 33.00 4.79 o -7 1 10 105.81 96.84 5.70 o -5 1 10 26.74 21.20 5.48 o -3 1 10 119.80 118.22 4.69 o -1 1 10 1.32 -0.26 2.91 o 1 1 10 90.82 100.85 4.47 o 3 1 10 31.38 41.33 4.45 o 5 1 10 5.22 3.82 3.19 o 7 1 10 4.12 7.47 3.17 o -8 2 10 122.97 98.84 7.76 o -6 2 10 96.92 97.24 10.61 o -4 2 10 37.66 43.55 5.17 o -2 2 10 28.96 24.18 4.73 o 0 2 10 210.75 187.71 10.03 o 2 2 10 163.74 166.88 10.59 o 4 2 10 17.93 17.60 3.34 o 6 2 10 9.21 6.18 4.32 o -5 3 10 57.78 61.80 10.34 o -3 3 10 1.71 1.85 3.00 o -1 3 10 68.15 50.56 7.48 o 1 3 10 6.23 3.52 2.57 o 3 3 10 150.15 152.93 9.19 o -7 1 11 11.73 10.10 2.75 o -5 1 11 114.02 112.83 8.44 o -3 1 11 535.86 536.08 9.67 o -1 1 11 126.96 121.50 8.20 o 1 1 11 35.98 40.56 4.56 o 3 1 11 4.57 5.24 2.40 o 5 1 11 100.48 98.17 12.15 o 7 1 11 126.80 128.14 23.01 o -6 2 11 107.16 100.41 11.65 o -4 2 11 124.60 126.45 8.31 o -2 2 11 3.30 4.09 2.50 o 0 2 11 40.39 29.97 5.25 o 2 2 11 39.60 41.89 4.59 o 4 2 11 244.53 262.42 14.58 o 6 2 11 72.60 63.37 9.56 o -3 3 11 3.78 -0.79 2.79 o -1 3 11 10.25 13.86 5.47 o 1 3 11 17.96 17.05 3.57 o 3 3 11 7.51 -0.59 3.97 o -8 0 12 9.55 3.31 4.52 o -6 0 12 22.15 20.59 5.28 o -4 0 12 181.90 176.93 10.13 o -2 0 12 394.16 382.20 9.64 o 0 0 12 47.13 33.61 5.67 o 2 0 12 11.49 5.51 3.52 o 4 0 12 8.83 6.50 4.10 o 6 0 12 10.68 0.27 4.01 o -7 1 12 260.30 276.08 8.34 o -5 1 12 7.03 6.39 2.38 o -3 1 12 830.31 839.96 25.14 o -1 1 12 170.33 207.36 11.69 o 1 1 12 319.21 295.75 14.17 o 3 1 12 56.72 61.44 6.41 o 5 1 12 294.29 310.95 20.57 o -6 2 12 1.20 -3.65 3.65 o -4 2 12 16.39 16.03 3.92 o -2 2 12 102.72 95.22 9.78 o 0 2 12 24.73 20.96 4.82 o 2 2 12 35.03 41.72 5.77 o 4 2 12 22.90 40.79 7.52 o -7 1 13 2.40 1.81 3.24 o -5 1 13 22.34 19.92 4.08 o -3 1 13 18.80 12.34 5.07 o -1 1 13 141.47 135.38 19.73 o 1 1 13 33.23 16.37 5.14 o 3 1 13 30.71 34.94 4.80 o 5 1 13 39.24 45.26 13.27 o -4 2 13 69.04 59.30 12.80 o -2 2 13 163.99 188.30 12.28 o 0 2 13 47.63 44.20 5.18 o 2 2 13 34.56 42.05 7.86 o -6 0 14 197.18 202.41 12.37 o -4 0 14 10.31 5.62 4.49 o -2 0 14 223.76 246.01 12.75 o 0 0 14 2.14 -1.66 3.44 o 2 0 14 188.78 161.59 11.17 o 4 0 14 3.11 -0.45 4.28 o -5 1 14 34.64 45.49 5.58 o -3 1 14 29.77 35.38 7.00 o -1 1 14 2.16 0.03 3.65 o 1 1 14 12.59 17.22 5.58 o 3 1 14 71.34 57.45 8.81 o 0 2 14 148.87 136.74 13.80 o -1 1 15 5.20 2.20 4.50 o 1 1 15 6.22 2.44 4.48 o