data_2240457 _cell_angle_alpha 117.882 _cell_angle_beta 101.371 _cell_angle_gamma 105.498 _cell_length_a 10.1447 _cell_length_b 10.1919 _cell_length_c 10.8724 _exptl_crystal_F_000 372.00 _reflns_d_resolution_high 0.7959 _cod_data_source_file zs2327Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' shelxl in space group P -1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 111.93 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' 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 0 0 191.36 181.09 1.71 o 2 0 0 111.84 106.26 1.25 o 3 0 0 153.20 128.80 2.02 o 4 0 0 1187.82 1210.93 12.77 o 5 0 0 113.29 149.76 1.86 o 6 0 0 0.01 0.26 0.14 o 7 0 0 50.08 52.36 1.07 o 8 0 0 169.85 160.05 2.57 o 9 0 0 0.05 0.08 0.25 o 10 0 0 1.98 2.37 0.62 o 11 0 0 1.37 1.21 0.68 o -11 1 0 0.03 -0.33 0.36 o -10 1 0 4.51 5.48 0.53 o -9 1 0 14.78 15.87 0.79 o -8 1 0 20.66 16.79 0.64 o -7 1 0 56.17 63.35 1.55 o -6 1 0 238.66 244.31 2.86 o -5 1 0 362.52 300.77 3.37 o -4 1 0 326.87 342.11 3.49 o -3 1 0 521.18 409.01 3.96 o -2 1 0 12.61 10.03 0.22 o -1 1 0 2459.10 2471.11 33.92 o 0 1 0 2091.65 1967.27 14.55 o 1 1 0 93.54 109.74 0.90 o 2 1 0 4903.83 4553.89 41.86 o 3 1 0 3534.91 3485.71 35.32 o 4 1 0 835.34 822.26 8.62 o 5 1 0 146.41 144.57 2.15 o 6 1 0 23.96 17.19 0.38 o 7 1 0 1.86 2.22 0.26 o 8 1 0 103.28 89.99 1.47 o 9 1 0 0.38 0.81 0.26 o 10 1 0 0.35 0.10 0.37 o -12 2 0 0.09 -0.03 0.37 o -11 2 0 0.53 0.27 0.36 o -10 2 0 9.03 8.11 0.64 o -9 2 0 0.34 0.67 0.36 o -8 2 0 14.06 12.15 0.56 o -7 2 0 4.33 5.33 0.48 o -6 2 0 106.44 106.38 1.22 o -5 2 0 65.42 54.19 0.82 o -4 2 0 608.85 651.76 5.65 o -3 2 0 1550.75 1577.45 13.49 o -2 2 0 7.05 4.19 0.11 o -1 2 0 527.25 530.49 3.97 o 0 2 0 394.84 320.75 2.83 o 1 2 0 4947.90 4731.41 41.78 o 2 2 0 150.18 126.61 1.17 o 3 2 0 16.43 18.41 0.31 o 4 2 0 3.19 0.15 0.11 o 5 2 0 27.04 26.99 0.44 o 6 2 0 1.62 1.12 0.15 o 7 2 0 0.40 -0.01 0.33 o 8 2 0 32.93 31.96 0.75 o 9 2 0 0.17 0.07 0.33 o 10 2 0 2.16 1.36 0.39 o -12 3 0 0.09 0.08 0.47 o -11 3 0 2.92 3.23 0.57 o -10 3 0 0.64 2.08 0.45 o -9 3 0 3.00 3.65 0.52 o -8 3 0 1.20 1.45 0.27 o -7 3 0 33.64 33.58 0.63 o -6 3 0 0.43 0.37 0.10 o -5 3 0 0.26 0.23 0.10 o -4 3 0 76.86 67.37 0.73 o -3 3 0 1.78 4.55 0.15 o -2 3 0 85.08 92.59 0.83 o -1 3 0 6.59 12.30 0.21 o 0 3 0 363.88 312.27 3.09 o 1 3 0 182.01 173.27 1.55 o 2 3 0 342.22 355.53 3.23 o 3 3 0 188.96 172.71 1.62 o 4 3 0 31.07 32.94 0.51 o 5 3 0 35.56 34.55 0.58 o 6 3 0 37.89 40.55 0.81 o 7 3 0 1.41 1.61 0.26 o 8 3 0 6.45 6.14 0.39 o 9 3 0 0.34 0.47 0.31 o -12 4 0 0.77 1.25 0.53 o -11 4 0 6.19 6.02 1.04 o -10 4 0 26.07 24.66 1.17 o -9 4 0 237.49 238.70 5.31 o -8 4 0 4.16 3.91 0.41 o -7 4 0 31.78 42.09 0.68 o -6 4 0 0.25 0.77 0.17 o -5 4 0 28.33 27.02 0.38 o -4 4 0 1348.78 1518.63 13.26 o -3 4 0 213.52 197.93 2.29 o -2 4 0 599.02 617.18 5.01 o -1 4 0 787.98 760.24 6.14 o 0 4 0 74.55 72.35 0.95 o 1 4 0 234.63 185.74 2.04 o 2 4 0 76.57 80.50 1.00 o 3 4 0 5.62 3.75 0.21 o 4 4 0 2.09 2.23 0.25 o 5 4 0 25.92 20.35 0.57 o 6 4 0 0.94 0.81 0.22 o 7 4 0 10.76 8.72 0.47 o 8 4 0 8.18 8.56 0.51 o -12 5 0 19.61 19.06 1.17 o -11 5 0 26.64 29.76 3.84 o -10 5 0 226.18 218.02 4.46 o -9 5 0 218.49 222.57 4.43 o -8 5 0 0.62 -0.07 0.57 o -7 5 0 43.30 46.55 0.90 o -6 5 0 586.98 598.46 5.86 o -5 5 0 18.17 21.43 0.38 o -4 5 0 45.72 43.80 0.62 o -3 5 0 113.86 119.46 1.31 o -2 5 0 2749.11 2862.20 22.43 o -1 5 0 35.13 21.61 0.42 o 0 5 0 33.37 31.34 0.63 o 1 5 0 121.69 126.60 1.58 o 2 5 0 286.96 269.54 2.67 o 3 5 0 30.15 32.73 0.73 o 4 5 0 6.33 4.79 0.35 o 5 5 0 0.48 1.21 0.25 o 6 5 0 4.08 3.06 0.37 o 7 5 0 10.07 9.04 0.62 o -12 6 0 1.65 2.36 0.63 o -11 6 0 0.28 0.69 0.52 o -10 6 0 207.93 209.61 4.43 o -9 6 0 54.10 52.66 1.79 o -8 6 0 5.63 6.42 1.04 o -7 6 0 13.81 17.77 0.97 o -6 6 0 142.76 160.00 2.21 o -5 6 0 56.97 68.29 1.25 o -4 6 0 1.49 0.54 0.18 o -3 6 0 122.70 156.09 1.68 o -2 6 0 599.56 602.82 5.44 o -1 6 0 184.66 190.80 2.37 o 0 6 0 65.76 63.93 1.04 o 1 6 0 170.99 168.57 2.37 o 2 6 0 396.87 388.64 4.69 o 3 6 0 5.56 4.57 0.43 o 4 6 0 16.13 13.19 0.77 o 5 6 0 15.79 16.71 0.82 o 6 6 0 0.55 0.42 0.32 o -12 7 0 1.18 2.10 0.65 o -11 7 0 0.30 -0.03 0.47 o -10 7 0 0.03 -0.07 0.42 o -9 7 0 3.09 1.62 0.50 o -8 7 0 0.05 -0.29 0.42 o -7 7 0 27.74 31.46 1.30 o -6 7 0 86.06 81.73 1.52 o -5 7 0 62.95 58.28 0.95 o -4 7 0 3.70 1.70 0.26 o -3 7 0 61.10 66.62 1.36 o -2 7 0 5.86 7.37 0.36 o -1 7 0 48.51 45.96 1.02 o 0 7 0 45.05 41.92 1.22 o 1 7 0 0.15 -0.24 0.24 o 2 7 0 97.56 101.92 1.82 o 3 7 0 54.54 56.85 1.33 o 4 7 0 1.98 2.89 0.44 o 5 7 0 2.30 3.55 0.69 o -11 8 0 18.28 24.02 1.42 o -10 8 0 1.00 1.80 0.62 o -9 8 0 8.24 7.56 1.51 o -8 8 0 6.10 6.04 0.94 o -7 8 0 72.04 70.48 3.33 o -6 8 0 14.10 7.37 0.73 o -5 8 0 7.24 7.57 0.47 o -4 8 0 17.25 19.20 0.73 o -3 8 0 1.73 1.29 0.45 o -2 8 0 2.68 2.08 0.32 o -1 8 0 0.50 0.08 0.26 o 0 8 0 1.22 0.63 0.32 o 1 8 0 6.21 3.39 0.44 o 2 8 0 4.66 2.94 0.53 o 3 8 0 18.41 18.33 0.93 o 4 8 0 1.92 3.45 0.61 o -11 9 0 0.08 0.62 0.73 o -10 9 0 1.47 1.45 0.94 o -9 9 0 4.75 5.51 1.25 o -8 9 0 10.70 10.91 1.56 o -7 9 0 0.10 0.52 0.73 o -6 9 0 1.77 0.52 0.73 o -5 9 0 35.31 25.45 1.22 o -4 9 0 115.02 110.93 2.50 o -3 9 0 0.00 -0.18 0.31 o -2 9 0 12.88 13.05 0.84 o -1 9 0 14.73 14.44 0.96 o 0 9 0 0.44 0.57 0.34 o 1 9 0 0.56 0.63 0.37 o 2 9 0 0.09 0.18 0.41 o -9 10 0 0.12 -0.62 0.73 o -8 10 0 23.28 23.38 2.18 o -7 10 0 14.72 17.25 1.87 o -6 10 0 19.92 19.43 1.87 o -5 10 0 0.47 0.62 0.52 o -4 10 0 0.30 -0.01 0.32 o -3 10 0 16.26 16.12 0.85 o -2 10 0 13.72 13.63 0.89 o -1 10 0 1.87 0.56 0.39 o 0 10 0 0.61 0.55 0.64 o -6 11 0 12.41 9.25 1.66 o -5 11 0 0.22 -0.31 0.94 o -4 11 0 0.94 2.30 0.78 o -3 11 0 3.81 3.87 0.65 o 1 -11 1 10.62 9.87 1.04 o 2 -11 1 4.54 4.86 0.62 o 3 -11 1 0.57 0.07 0.38 o 4 -11 1 1.15 -0.21 0.51 o 5 -11 1 0.04 -0.10 0.83 o 6 -11 1 2.40 3.74 1.25 o 7 -11 1 0.90 0.31 0.94 o 8 -11 1 4.86 2.29 1.25 o -1 -10 1 4.00 2.97 0.55 o 0 -10 1 3.81 2.83 0.47 o 1 -10 1 53.71 53.52 1.53 o 2 -10 1 10.45 7.61 0.71 o 3 -10 1 24.78 25.77 1.02 o 4 -10 1 3.98 4.36 0.54 o 5 -10 1 42.30 40.74 2.60 o 6 -10 1 24.27 25.15 2.08 o 7 -10 1 6.18 7.58 1.45 o 8 -10 1 11.52 10.81 1.56 o 9 -10 1 0.16 -0.10 0.94 o -3 -9 1 0.64 0.12 0.61 o -2 -9 1 3.49 5.09 0.59 o -1 -9 1 7.74 8.46 0.61 o 0 -9 1 7.19 7.06 0.54 o 1 -9 1 4.17 3.44 0.47 o 2 -9 1 0.39 0.64 0.40 o 3 -9 1 15.80 13.91 0.70 o 4 -9 1 51.63 44.84 1.33 o 5 -9 1 3.60 4.86 0.51 o 6 -9 1 26.53 34.40 2.29 o 7 -9 1 14.65 13.30 1.56 o 8 -9 1 1.73 2.18 0.94 o 9 -9 1 9.95 10.39 1.56 o 10 -9 1 30.65 29.96 1.57 o 11 -9 1 0.01 -0.52 0.62 o -5 -8 1 5.65 5.43 0.65 o -4 -8 1 2.71 1.11 0.46 o -3 -8 1 9.69 9.46 0.66 o -2 -8 1 9.53 9.31 0.64 o -1 -8 1 18.42 16.15 0.87 o 0 -8 1 43.40 43.13 1.07 o 1 -8 1 24.80 21.77 0.91 o 2 -8 1 26.96 28.62 0.93 o 3 -8 1 40.75 33.50 0.96 o 4 -8 1 16.02 16.04 0.90 o 5 -8 1 3.05 2.95 0.36 o 6 -8 1 7.00 4.75 0.43 o 7 -8 1 2.91 3.53 0.57 o 8 -8 1 0.66 0.96 0.47 o 9 -8 1 0.27 0.31 0.47 o 10 -8 1 5.54 5.76 0.80 o 11 -8 1 0.24 -0.10 0.55 o -6 -7 1 2.81 1.80 0.60 o -5 -7 1 18.30 24.20 1.03 o -4 -7 1 4.44 5.61 0.51 o -3 -7 1 15.88 16.84 0.72 o -2 -7 1 16.48 11.54 0.69 o -1 -7 1 0.94 0.69 0.36 o 0 -7 1 31.26 27.94 0.97 o 1 -7 1 46.84 53.85 0.95 o 2 -7 1 0.00 -0.05 0.19 o 3 -7 1 17.90 21.15 0.53 o 4 -7 1 2.97 5.91 0.32 o 5 -7 1 8.85 7.88 0.31 o 6 -7 1 90.91 90.49 1.45 o 7 -7 1 120.92 114.14 2.78 o 8 -7 1 49.35 50.54 1.72 o 9 -7 1 0.24 1.05 0.50 o 10 -7 1 0.14 0.67 0.50 o 11 -7 1 30.41 29.96 1.47 o 12 -7 1 0.39 -0.21 0.62 o -7 -6 1 2.13 2.73 0.42 o -6 -6 1 4.90 4.29 0.38 o -5 -6 1 3.39 4.35 0.36 o -4 -6 1 133.60 127.05 2.05 o -3 -6 1 1.11 0.82 0.29 o -2 -6 1 15.29 14.26 0.63 o -1 -6 1 135.56 126.99 1.63 o 0 -6 1 343.60 335.15 3.99 o 1 -6 1 58.44 62.44 1.00 o 2 -6 1 89.85 104.04 1.25 o 3 -6 1 58.39 76.02 0.97 o 4 -6 1 160.39 152.29 1.91 o 5 -6 1 73.65 67.09 0.88 o 6 -6 1 15.55 15.20 0.47 o 7 -6 1 26.49 29.03 1.82 o 8 -6 1 25.50 21.82 1.07 o 9 -6 1 320.81 333.68 8.90 o 10 -6 1 0.00 -0.42 0.42 o 11 -6 1 20.16 20.89 2.34 o 12 -6 1 1.40 1.66 0.65 o -8 -5 1 10.75 14.76 1.40 o -7 -5 1 0.14 0.99 0.30 o -6 -5 1 0.00 0.02 0.21 o -5 -5 1 76.23 75.34 1.20 o -4 -5 1 351.28 346.35 3.72 o -3 -5 1 99.27 92.74 1.30 o -2 -5 1 29.74 33.30 0.54 o -1 -5 1 391.66 401.84 4.49 o 0 -5 1 19.42 24.24 0.50 o 1 -5 1 100.97 111.31 1.20 o 2 -5 1 202.78 292.68 2.75 o 3 -5 1 30.44 35.73 0.56 o 4 -5 1 0.04 1.55 0.18 o 5 -5 1 12.92 12.40 0.34 o 6 -5 1 75.31 78.34 1.07 o 7 -5 1 94.09 99.82 1.31 o 8 -5 1 68.17 72.14 3.64 o 9 -5 1 60.86 68.96 2.02 o 10 -5 1 84.29 83.99 2.91 o 11 -5 1 86.10 85.73 3.33 o 12 -5 1 47.50 54.43 2.81 o -9 -4 1 7.54 10.31 0.65 o -8 -4 1 19.72 22.61 0.87 o -7 -4 1 8.58 7.15 0.59 o -6 -4 1 1.08 0.38 0.15 o -5 -4 1 270.71 242.57 2.28 o -4 -4 1 137.15 128.03 1.83 o -3 -4 1 91.30 80.89 1.05 o -2 -4 1 4.91 3.41 0.19 o -1 -4 1 38.07 33.57 0.49 o 0 -4 1 1201.40 1163.13 10.85 o 1 -4 1 33.66 25.81 0.38 o 2 -4 1 481.14 494.23 4.05 o 3 -4 1 362.11 358.55 3.23 o 4 -4 1 247.95 287.48 2.46 o 5 -4 1 11.93 12.68 0.35 o 6 -4 1 90.40 87.17 1.59 o 7 -4 1 42.64 46.58 0.78 o 8 -4 1 16.82 13.13 0.63 o 9 -4 1 13.51 12.11 0.82 o 10 -4 1 41.54 42.67 1.55 o 11 -4 1 0.17 -0.29 0.47 o 12 -4 1 3.60 6.45 1.35 o -10 -3 1 3.73 5.17 0.49 o -9 -3 1 2.30 2.24 0.54 o -8 -3 1 1.19 1.01 0.23 o -7 -3 1 38.03 39.90 0.76 o -6 -3 1 14.61 18.53 0.46 o -5 -3 1 1.69 2.09 0.24 o -4 -3 1 110.35 113.72 1.47 o -3 -3 1 38.36 31.04 0.41 o -2 -3 1 51.08 42.73 0.55 o -1 -3 1 0.01 1.43 0.16 o 0 -3 1 153.72 167.91 1.60 o 1 -3 1 380.91 404.53 3.30 o 2 -3 1 374.70 351.82 3.41 o 3 -3 1 108.72 116.66 0.98 o 4 -3 1 17.61 14.55 0.30 o 5 -3 1 47.59 41.17 0.57 o 6 -3 1 100.77 87.11 1.25 o 7 -3 1 22.09 17.71 0.54 o 8 -3 1 94.62 93.11 1.46 o 9 -3 1 17.14 15.85 0.69 o 10 -3 1 0.85 0.35 0.47 o 11 -3 1 7.42 6.95 1.19 o 12 -3 1 0.36 -0.16 0.45 o -10 -2 1 4.58 5.44 0.52 o -9 -2 1 0.01 0.34 0.23 o -8 -2 1 11.02 8.87 0.37 o -7 -2 1 66.17 74.41 1.39 o -6 -2 1 9.68 8.93 0.39 o -5 -2 1 339.57 329.60 3.43 o -4 -2 1 1567.99 1469.70 13.65 o -3 -2 1 5.61 5.20 0.22 o -2 -2 1 2271.64 2232.52 20.41 o -1 -2 1 182.63 147.64 1.27 o 0 -2 1 145.14 107.67 1.15 o 1 -2 1 64.56 73.10 0.80 o 2 -2 1 55.68 71.34 0.68 o 3 -2 1 418.68 416.11 4.01 o 4 -2 1 1035.51 1022.66 9.70 o 5 -2 1 204.88 217.97 2.54 o 6 -2 1 50.02 54.30 0.88 o 7 -2 1 0.58 2.28 0.29 o 8 -2 1 41.35 33.31 0.94 o 9 -2 1 3.06 1.51 0.44 o 10 -2 1 9.97 10.06 0.79 o 11 -2 1 0.04 0.02 0.44 o -11 -1 1 0.66 -0.04 0.33 o -10 -1 1 9.04 9.69 1.04 o -9 -1 1 1.20 1.61 0.33 o -8 -1 1 13.31 15.37 0.47 o -7 -1 1 0.01 0.09 0.21 o -6 -1 1 33.29 26.47 1.25 o -5 -1 1 122.72 154.10 1.96 o -4 -1 1 7.96 12.86 0.43 o -3 -1 1 4900.85 4930.82 45.34 o -2 -1 1 10759.09 10400.03 95.25 o -1 -1 1 2113.39 2192.58 17.31 o 0 -1 1 4798.30 4890.49 57.48 o 1 -1 1 73.58 54.81 0.57 o 2 -1 1 279.55 251.58 2.48 o 3 -1 1 4.79 13.68 0.27 o 4 -1 1 14.80 15.58 0.36 o 5 -1 1 254.54 291.98 3.35 o 6 -1 1 59.40 58.89 0.98 o 7 -1 1 13.08 19.76 0.55 o 8 -1 1 0.53 0.74 0.25 o 9 -1 1 7.88 6.58 0.49 o 10 -1 1 3.88 4.20 0.55 o 11 -1 1 0.75 1.24 0.45 o -11 0 1 3.30 1.48 0.37 o -10 0 1 19.34 17.68 0.83 o -9 0 1 6.17 3.94 0.37 o -8 0 1 1.96 2.13 0.28 o -7 0 1 29.10 21.49 0.51 o -6 0 1 355.90 367.61 4.13 o -5 0 1 110.52 111.37 1.40 o -4 0 1 51.64 34.40 0.65 o -3 0 1 298.16 350.54 3.34 o -2 0 1 137.47 162.27 1.55 o -1 0 1 757.77 769.27 9.57 o 0 0 1 470.44 460.04 3.31 o 1 0 1 5679.20 5446.60 75.60 o 2 0 1 586.78 519.77 5.14 o 3 0 1 1185.20 1212.31 12.88 o 4 0 1 238.51 259.50 3.52 o 5 0 1 107.28 109.00 1.62 o 6 0 1 18.88 20.58 0.54 o 7 0 1 1.52 0.84 0.22 o 8 0 1 57.55 45.00 1.13 o 9 0 1 43.62 37.72 1.08 o 10 0 1 5.02 6.36 0.63 o -12 1 1 2.93 3.30 1.45 o -11 1 1 3.79 2.89 0.45 o -10 1 1 34.70 32.21 1.92 o -9 1 1 3.79 2.75 0.68 o -8 1 1 21.16 23.02 0.66 o -7 1 1 115.89 125.60 1.45 o -6 1 1 76.53 76.95 1.62 o -5 1 1 41.16 47.98 0.57 o -4 1 1 328.50 369.09 3.59 o -3 1 1 1313.31 1231.48 11.49 o -2 1 1 3069.09 3098.13 27.71 o -1 1 1 611.19 613.89 4.27 o 0 1 1 2255.37 2283.87 16.99 o 1 1 1 289.10 296.43 2.46 o 2 1 1 3.27 3.33 0.14 o 3 1 1 35.06 40.96 0.67 o 4 1 1 77.60 90.01 1.14 o 5 1 1 23.41 32.20 0.64 o 6 1 1 15.63 16.62 0.53 o 7 1 1 6.84 5.23 0.35 o 8 1 1 52.47 44.74 1.03 o 9 1 1 1.71 1.18 0.30 o 10 1 1 0.01 0.57 0.33 o -12 2 1 3.20 3.95 0.78 o -11 2 1 2.35 2.89 0.53 o -10 2 1 28.06 28.91 1.13 o -9 2 1 2.02 2.34 0.68 o -8 2 1 33.28 30.95 1.04 o -7 2 1 39.72 49.08 0.84 o -6 2 1 0.17 0.34 0.10 o -5 2 1 60.06 68.00 0.65 o -4 2 1 48.60 69.54 0.79 o -3 2 1 288.33 277.12 2.70 o -2 2 1 1073.31 1164.88 8.60 o -1 2 1 257.55 288.25 2.58 o 0 2 1 165.67 159.53 1.32 o 1 2 1 70.37 58.05 0.67 o 2 2 1 2.74 7.78 0.22 o 3 2 1 291.39 240.93 2.16 o 4 2 1 20.77 16.54 0.51 o 5 2 1 10.76 16.19 0.49 o 6 2 1 0.14 -0.17 0.17 o 7 2 1 0.16 0.49 0.21 o 8 2 1 15.92 17.64 0.63 o 9 2 1 3.82 4.11 0.72 o -12 3 1 12.56 17.18 1.04 o -11 3 1 0.01 0.04 0.52 o -10 3 1 0.02 -0.25 0.57 o -9 3 1 123.07 130.57 2.34 o -8 3 1 111.11 103.81 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