# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_I _shelx_title ' acantr - I4/mcm' _shelx_refln_list_code 4 _shelx_F_calc_maximum 328.62 _exptl_crystal_F_000 496.00 _reflns_d_resolution_high 0.7982 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-y, x, z' '-x, -y, z' 'y, -x, z' 'x, -y, -z+1/2' 'y, x, -z+1/2' '-x, y, -z+1/2' '-y, -x, -z+1/2' 'x+1/2, y+1/2, z+1/2' '-y+1/2, x+1/2, z+1/2' '-x+1/2, -y+1/2, z+1/2' 'y+1/2, -x+1/2, z+1/2' 'x+1/2, -y+1/2, -z+1' 'y+1/2, x+1/2, -z+1' '-x+1/2, y+1/2, -z+1' '-y+1/2, -x+1/2, -z+1' '-x, -y, -z' 'y, -x, -z' 'x, y, -z' '-y, x, -z' '-x, y, z-1/2' '-y, -x, z-1/2' 'x, -y, z-1/2' 'y, x, z-1/2' '-x+1/2, -y+1/2, -z+1/2' 'y+1/2, -x+1/2, -z+1/2' 'x+1/2, y+1/2, -z+1/2' '-y+1/2, x+1/2, -z+1/2' '-x+1/2, y+1/2, z' '-y+1/2, -x+1/2, z' 'x+1/2, -y+1/2, z' 'y+1/2, x+1/2, z' _cell_length_a 13.6400 _cell_length_b 13.6400 _cell_length_c 6.6780 _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 0 22805.81 23259.85 24.09 o 0 2 0 1197.91 1097.58 1.98 o 2 2 0 538.92 584.17 25.02 o 1 3 0 441.51 569.38 17.07 o 3 3 0 1117.76 1017.40 25.39 o 0 4 0 2565.56 2818.19 19.71 o 2 4 0 125.65 108.69 2.28 o 4 4 0 104.19 82.62 0.18 o 1 5 0 345.97 316.96 5.45 o 3 5 0 40.35 20.27 0.88 o 5 5 0 737.62 949.18 5.91 o 0 6 0 716.20 662.28 40.66 o 2 6 0 2793.15 3091.31 47.96 o 4 6 0 313.49 323.24 1.31 o 6 6 0 46.73 22.16 1.94 o 1 7 0 767.85 828.09 30.79 o 3 7 0 112.32 112.08 3.83 o 5 7 0 110.09 80.91 1.83 o 7 7 0 577.75 540.59 3.78 o 0 8 0 322.19 389.31 10.06 o 2 8 0 17.82 24.59 1.80 o 4 8 0 93.23 80.83 0.78 o 6 8 0 127.68 114.48 2.06 o 8 8 0 1445.25 1500.57 8.77 o 1 9 0 446.83 396.90 15.09 o 3 9 0 19.83 25.94 0.78 o 5 9 0 37.42 37.35 0.42 o 7 9 0 818.72 728.91 27.23 o 9 9 0 669.01 551.58 5.54 o 0 10 0 350.83 309.18 27.14 o 2 10 0 1465.87 1435.96 71.04 o 4 10 0 274.67 253.94 13.25 o 6 10 0 30.10 34.30 0.46 o 8 10 0 154.49 144.01 1.76 o 10 10 0 45.20 39.05 0.83 o 1 11 0 108.03 111.45 9.37 o 3 11 0 1919.37 2025.50 95.55 o 5 11 0 24.44 19.85 0.59 o 7 11 0 227.74 215.29 3.28 o 9 11 0 0.25 0.09 0.25 o 11 11 0 2.86 4.06 0.37 o 0 12 0 2.69 2.52 0.88 o 2 12 0 38.74 34.76 2.72 o 4 12 0 31.79 46.62 2.68 o 6 12 0 3.50 2.86 0.29 o 8 12 0 11.32 13.46 0.60 o 10 12 0 0.29 0.05 0.20 o 12 12 0 45.80 67.11 1.20 o 1 13 0 1.07 0.78 0.22 o 3 13 0 146.92 115.36 6.83 o 5 13 0 0.61 0.32 0.25 o 7 13 0 0.00 0.42 0.32 o 9 13 0 1.72 0.48 0.35 o 11 13 0 14.59 21.83 1.02 o 0 14 0 35.39 31.37 2.49 o 2 14 0 31.95 25.26 1.06 o 4 14 0 29.48 28.53 1.66 o 6 14 0 28.22 33.48 1.48 o 8 14 0 0.33 0.51 0.32 o 1 15 0 9.30 11.55 1.48 o 3 15 0 50.59 65.54 4.89 o 5 15 0 0.00 0.06 0.24 o 7 15 0 17.70 19.66 0.83 o 0 16 0 79.68 134.79 8.63 o 2 16 0 1.11 1.65 0.23 o 4 16 0 2.52 2.95 0.20 o 6 16 0 0.39 0.78 0.20 o 1 17 0 88.32 130.96 11.22 o 1 2 1 1283.78 1481.88 3.92 o 2 3 1 2046.23 2092.57 25.06 o 1 4 1 1.47 18.96 1.89 o 3 4 1 259.47 256.73 1.50 o 2 5 1 4034.32 4492.24 78.05 o 4 5 1 1180.27 1202.21 12.97 o 1 6 1 2991.49 3352.12 15.05 o 3 6 1 1063.30 1147.91 22.66 o 5 6 1 1032.75 1119.16 30.69 o 2 7 1 630.09 740.52 3.23 o 4 7 1 4.90 7.91 0.32 o 6 7 1 2.23 2.18 0.20 o 1 8 1 17.36 21.02 0.60 o 3 8 1 335.02 343.59 3.83 o 5 8 1 344.20 315.34 8.31 o 7 8 1 766.65 653.08 3.79 o 2 9 1 34.38 42.92 1.94 o 4 9 1 46.86 46.98 1.98 o 6 9 1 3.32 6.69 0.37 o 8 9 1 874.89 777.06 4.37 o 1 10 1 59.48 54.04 2.49 o 3 10 1 576.11 538.74 25.16 o 5 10 1 19.31 17.39 1.15 o 7 10 1 32.44 35.80 1.06 o 9 10 1 32.88 23.55 1.89 o 2 11 1 464.14 469.53 20.86 o 4 11 1 967.03 835.25 35.73 o 6 11 1 3.60 3.91 0.37 o 8 11 1 30.68 31.04 1.38 o 10 11 1 53.99 47.47 0.91 o 1 12 1 6.90 5.96 1.11 o 3 12 1 915.79 814.54 34.66 o 5 12 1 80.53 66.76 5.35 o 7 12 1 15.25 13.43 0.39 o 9 12 1 33.42 31.96 0.62 o 11 12 1 19.53 21.33 0.46 o 2 13 1 88.64 62.68 5.03 o 4 13 1 39.50 34.89 1.80 o 6 13 1 140.06 144.25 3.51 o 8 13 1 33.46 38.04 0.78 o 10 13 1 83.83 100.26 1.14 o 1 14 1 38.69 35.52 2.08 o 3 14 1 3.37 5.40 0.26 o 5 14 1 92.84 102.12 4.48 o 7 14 1 15.54 17.87 0.42 o 9 14 1 86.01 116.26 3.00 o 2 15 1 22.61 29.32 2.82 o 4 15 1 4.43 4.63 0.28 o 6 15 1 2.32 2.69 0.26 o 1 16 1 64.59 93.09 4.48 o 3 16 1 18.68 22.81 2.12 o 5 16 1 30.79 40.25 1.75 o 0 0 2 107992.97 99223.64 145.76 o 1 1 2 10540.29 11477.65 58.53 o 0 2 2 444.42 256.64 1.99 o 2 2 2 256.65 387.07 2.12 o 1 3 2 245.91 368.87 2.91 o 3 3 2 476.06 421.05 2.86 o 0 4 2 1360.97 1593.21 6.83 o 2 4 2 51.50 38.86 7.85 o 4 4 2 77.87 122.96 1.75 o 1 5 2 189.75 174.47 3.51 o 3 5 2 6.76 5.41 0.55 o 5 5 2 431.86 546.23 3.97 o 0 6 2 292.43 260.60 4.89 o 2 6 2 1553.27 1752.60 18.69 o 4 6 2 176.60 158.83 1.70 o 6 6 2 14.87 11.08 0.37 o 1 7 2 499.58 573.63 14.45 o 3 7 2 75.59 88.95 1.11 o 5 7 2 62.55 60.55 1.52 o 7 7 2 406.17 389.66 3.88 o 0 8 2 200.15 251.21 7.20 o 2 8 2 7.32 9.86 0.51 o 4 8 2 61.53 49.91 1.11 o 6 8 2 111.54 91.08 1.63 o 8 8 2 1015.02 960.99 7.20 o 1 9 2 281.78 271.62 6.14 o 3 9 2 2.71 4.77 0.23 o 5 9 2 19.83 21.38 0.51 o 7 9 2 594.60 564.78 10.15 o 9 9 2 464.44 409.14 4.62 o 0 10 2 206.54 199.25 9.28 o 2 10 2 1060.49 1025.17 30.97 o 4 10 2 187.65 169.94 3.42 o 6 10 2 15.80 18.21 0.65 o 8 10 2 112.67 100.99 2.63 o 10 10 2 41.09 29.45 0.92 o 1 11 2 60.43 66.61 3.05 o 3 11 2 1332.59 1349.97 66.05 o 5 11 2 14.52 12.48 0.88 o 7 11 2 159.28 156.26 4.15 o 9 11 2 0.04 0.42 0.25 o 11 11 2 2.21 2.49 0.37 o 0 12 2 0.30 1.02 0.55 o 2 12 2 22.81 18.96 1.25 o 4 12 2 26.10 33.51 1.25 o 6 12 2 0.86 1.41 0.26 o 8 12 2 7.04 6.60 0.33 o 10 12 2 0.19 0.04 0.29 o 1 13 2 0.96 1.20 0.26 o 3 13 2 113.79 84.01 4.48 o 5 13 2 0.52 0.68 0.37 o 7 13 2 0.03 0.55 0.42 o 9 13 2 0.73 0.09 0.26 o 0 14 2 27.93 26.96 2.49 o 2 14 2 27.90 24.78 1.43 o 4 14 2 22.27 25.92 1.85 o 6 14 2 20.30 25.39 0.52 o 8 14 2 1.24 1.56 0.23 o 1 15 2 4.52 6.17 0.42 o 3 15 2 32.01 40.58 4.15 o 5 15 2 0.03 0.53 0.28 o 7 15 2 17.32 19.11 0.39 o 0 16 2 64.35 96.11 7.06 o 2 16 2 1.15 1.18 0.28 o 4 16 2 1.91 2.26 0.13 o 1 2 3 277.12 363.45 5.45 o 2 3 3 593.78 655.76 13.85 o 1 4 3 0.69 2.76 0.74 o 3 4 3 95.30 102.26 1.27 o 2 5 3 1377.87 1493.52 4.80 o 4 5 3 456.77 459.59 2.87 o 1 6 3 1122.72 1233.63 4.60 o 3 6 3 418.96 438.77 2.90 o 5 6 3 447.59 444.50 3.00 o 2 7 3 274.98 300.47 4.80 o 4 7 3 1.38 1.57 0.37 o 6 7 3 1.91 1.12 0.26 o 1 8 3 14.27 15.40 0.35 o 3 8 3 125.32 126.76 1.76 o 5 8 3 145.37 137.25 3.05 o 7 8 3 478.46 409.09 3.20 o 2 9 3 2.21 2.81 0.69 o 4 9 3 21.52 17.20 0.74 o 6 9 3 8.21 6.46 0.39 o 8 9 3 501.32 459.12 4.43 o 1 10 3 42.37 38.58 2.03 o 3 10 3 358.44 318.75 15.28 o 5 10 3 10.85 10.94 0.74 o 7 10 3 23.09 23.24 0.78 o 9 10 3 22.33 19.27 0.69 o 2 11 3 276.95 265.72 9.97 o 4 11 3 606.87 536.35 23.91 o 6 11 3 1.61 2.05 0.60 o 8 11 3 15.90 15.93 0.51 o 10 11 3 31.74 27.88 0.52 o 1 12 3 3.43 3.01 0.26 o 3 12 3 553.16 510.45 24.51 o 5 12 3 57.76 48.58 2.91 o 7 12 3 6.91 6.05 0.33 o 9 12 3 17.51 18.00 0.39 o 2 13 3 46.18 39.29 1.48 o 4 13 3 30.52 27.61 0.59 o 6 13 3 74.01 83.79 1.31 o 8 13 3 17.08 20.03 0.42 o 1 14 3 20.09 18.53 1.11 o 3 14 3 1.64 2.62 0.22 o 5 14 3 53.56 58.61 2.72 o 7 14 3 11.11 12.47 0.37 o 2 15 3 11.57 14.15 0.55 o 4 15 3 4.08 4.18 0.22 o 0 0 4 18644.67 21242.41 112.99 o 1 1 4 2312.63 2798.70 9.60 o 0 2 4 13.23 11.72 0.22 o 2 2 4 50.21 78.47 1.94 o 1 3 4 69.02 82.41 3.23 o 3 3 4 61.80 73.11 1.75 o 0 4 4 260.68 298.13 2.38 o 2 4 4 2.01 2.60 0.28 o 4 4 4 67.15 78.56 1.94 o 1 5 4 43.02 45.66 0.98 o 3 5 4 8.41 10.46 0.88 o 5 5 4 121.47 113.55 2.40 o 0 6 4 7.94 5.13 0.29 o 2 6 4 379.66 401.59 9.69 o 4 6 4 37.62 40.74 1.02 o 6 6 4 0.17 0.00 0.74 o 1 7 4 200.87 209.57 4.66 o 3 7 4 25.16 24.70 0.52 o 5 7 4 12.82 11.64 0.39 o 7 7 4 161.92 142.72 2.86 o 0 8 4 69.43 78.58 1.63 o 2 8 4 0.32 0.28 0.33 o 4 8 4 18.86 17.80 0.49 o 6 8 4 70.42 64.87 1.25 o 8 8 4 394.71 367.87 4.34 o 1 9 4 87.85 84.32 3.78 o 3 9 4 5.26 3.28 0.33 o 5 9 4 3.62 2.87 0.26 o 7 9 4 251.68 234.56 2.45 o 9 9 4 169.51 153.24 2.58 o 0 10 4 44.90 46.07 1.14 o 2 10 4 455.98 455.07 16.06 o 4 10 4 69.05 68.82 2.86 o 6 10 4 1.85 1.94 0.26 o 8 10 4 46.21 47.14 0.91 o 10 10 4 28.19 27.14 0.74 o 1 11 4 9.89 10.92 0.55 o 3 11 4 499.86 511.97 18.09 o 5 11 4 3.19 3.74 0.26 o 7 11 4 58.48 56.54 2.77 o 9 11 4 1.51 1.71 0.20 o 0 12 4 0.77 1.30 0.32 o 2 12 4 4.79 4.34 0.33 o 4 12 4 14.14 14.10 0.42 o 6 12 4 0.24 0.57 0.37 o 8 12 4 2.03 2.64 0.20 o 1 13 4 0.70 1.13 0.23 o 3 13 4 53.73 45.61 3.51 o 5 13 4 0.26 0.21 0.24 o 7 13 4 0.20 0.21 0.22 o 0 14 4 12.74 12.53 0.92 o 2 14 4 17.38 15.62 1.06 o 4 14 4 9.92 10.08 1.25 o 1 2 5 69.21 83.89 1.89 o 2 3 5 95.86 98.34 3.00 o 1 4 5 0.00 1.35 0.60 o 3 4 5 29.27 28.12 0.59 o 2 5 5 267.97 276.29 7.99 o 4 5 5 111.18 102.88 1.79 o 1 6 5 260.21 268.66 9.09 o 3 6 5 101.04 96.81 6.19 o 5 6 5 117.66 109.46 3.55 o 2 7 5 81.45 82.59 1.57 o 4 7 5 0.11 0.62 0.29 o 6 7 5 1.93 1.12 0.26 o 1 8 5 10.41 8.76 0.42 o 3 8 5 20.94 21.56 0.46 o 5 8 5 31.38 26.27 0.62 o 7 8 5 208.40 189.06 2.22 o 2 9 5 3.83 4.20 0.33 o 4 9 5 6.93 4.65 0.60 o 6 9 5 10.53 8.55 0.39 o 8 9 5 189.14 185.34 1.98 o 1 10 5 23.47 22.99 0.52 o 3 10 5 159.55 144.33 2.49 o 5 10 5 4.34 5.45 0.33 o 7 10 5 12.26 11.73 0.39 o 9 10 5 11.01 10.62 0.33 o 2 11 5 114.85 110.03 6.28 o 4 11 5 258.52 244.01 2.31 o 6 11 5 0.27 0.18 0.33 o 8 11 5 4.25 3.84 0.26 o 1 12 5 0.71 0.46 0.26 o 3 12 5 221.64 215.66 10.20 o 5 12 5 30.01 26.17 1.34 o 2 13 5 15.11 14.50 0.88 o 4 13 5 17.11 16.71 0.88 o 0 0 6 3005.31 3228.61 13.48 o 1 1 6 528.06 562.47 6.00 o 0 2 6 7.56 8.08 0.55 o 2 2 6 10.37 12.46 0.74 o 1 3 6 12.83 12.28 0.83 o 3 3 6 8.10 8.77 0.55 o 0 4 6 29.96 37.33 2.45 o 2 4 6 1.02 0.92 0.33 o 4 4 6 46.74 41.91 1.48 o 1 5 6 9.06 10.01 0.78 o 3 5 6 18.19 16.60 0.49 o 5 5 6 28.19 25.29 0.83 o 0 6 6 8.59 7.80 0.46 o 2 6 6 73.94 65.91 1.31 o 4 6 6 5.23 6.15 0.39 o 6 6 6 2.40 1.75 0.55 o 1 7 6 69.65 68.45 1.94 o 3 7 6 5.47 5.84 0.39 o 5 7 6 1.03 1.21 0.33 o 7 7 6 46.06 39.88 1.20 o 0 8 6 21.12 21.80 0.55 o 2 8 6 0.05 0.30 0.40 o 4 8 6 2.72 4.77 0.42 o 6 8 6 29.59 25.44 0.52 o 8 8 6 102.84 96.65 1.75 o 1 9 6 19.55 20.50 0.52 o 3 9 6 10.11 8.91 0.39 o 5 9 6 0.61 0.14 0.46 o 7 9 6 71.86 69.02 1.06 o 0 10 6 3.27 4.10 0.37 o 2 10 6 136.71 138.69 7.57 o 4 10 6 18.19 17.87 0.46 o 6 10 6 0.01 0.14 0.26 o 1 11 6 0.10 0.28 0.31 o 3 11 6 123.28 124.76 5.22 o 1 2 7 19.54 20.82 0.59 o 2 3 7 12.45 12.51 0.74 o 1 4 7 0.04 0.10 0.64 o 3 4 7 8.20 7.43 0.46 o 2 5 7 41.03 43.70 4.29 o 4 5 7 22.34 18.70 0.52 o 1 6 7 48.67 52.13 2.58 o 3 6 7 18.96 19.89 0.49 o 5 6 7 23.92 21.38 0.46 o 2 7 7 20.56 19.46 0.69 o 4 7 7 0.00 0.05 0.39 o 6 7 7 1.83 1.16 0.26 o 1 8 7 5.16 4.56 0.60 o 3 8 7 1.16 1.40 0.78 o 2 9 7 6.65 6.81 0.88 o 0 0 8 509.04 553.24 4.89 o 1 1 8 120.26 126.56 2.58 o 0 2 8 9.86 12.88 0.52 o 2 2 8 2.83 3.88 0.65 o 1 3 8 1.25 0.74 0.60 o 3 3 8 2.08 2.31 0.55 o 0 4 8 3.18 3.85 0.37 o 2 4 8 1.48 1.38 0.39 o