# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_I _shelx_title ' TA-P-S/CsCl sh' _shelx_refln_list_code 4 _shelx_F_calc_maximum 814.15 _exptl_crystal_F_000 1140.00 _reflns_d_resolution_high 0.7742 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-y, x, z' '-x, -y, z' 'y, -x, z' 'x, -z, y' 'x, -y, -z' 'x, z, -y' 'z, y, -x' '-x, y, -z' '-z, y, x' 'z, x, y' 'y, z, x' '-y, -z, x' 'z, -x, -y' '-y, z, -x' '-z, -x, y' '-z, x, -y' 'y, -z, -x' 'y, x, -z' '-y, -x, -z' '-x, z, y' '-x, -z, -y' 'z, -y, x' '-z, -y, -x' 'x, y+1/2, z+1/2' '-y, x+1/2, z+1/2' '-x, -y+1/2, z+1/2' 'y, -x+1/2, z+1/2' 'x, -z+1/2, y+1/2' 'x, -y+1/2, -z+1/2' 'x, z+1/2, -y+1/2' 'z, y+1/2, -x+1/2' '-x, y+1/2, -z+1/2' '-z, y+1/2, x+1/2' 'z, x+1/2, y+1/2' 'y, z+1/2, x+1/2' '-y, -z+1/2, x+1/2' 'z, -x+1/2, -y+1/2' '-y, z+1/2, -x+1/2' '-z, -x+1/2, y+1/2' '-z, x+1/2, -y+1/2' 'y, -z+1/2, -x+1/2' 'y, x+1/2, -z+1/2' '-y, -x+1/2, -z+1/2' '-x, z+1/2, y+1/2' '-x, -z+1/2, -y+1/2' 'z, -y+1/2, x+1/2' '-z, -y+1/2, -x+1/2' 'x+1/2, y, z+1/2' '-y+1/2, x, z+1/2' '-x+1/2, -y, z+1/2' 'y+1/2, -x, z+1/2' 'x+1/2, -z, y+1/2' 'x+1/2, -y, -z+1/2' 'x+1/2, z, -y+1/2' 'z+1/2, y, -x+1/2' '-x+1/2, y, -z+1/2' '-z+1/2, y, x+1/2' 'z+1/2, x, y+1/2' 'y+1/2, z, x+1/2' '-y+1/2, -z, x+1/2' 'z+1/2, -x, -y+1/2' '-y+1/2, z, -x+1/2' '-z+1/2, -x, y+1/2' '-z+1/2, x, -y+1/2' 'y+1/2, -z, -x+1/2' 'y+1/2, x, -z+1/2' '-y+1/2, -x, -z+1/2' '-x+1/2, z, y+1/2' '-x+1/2, -z, -y+1/2' 'z+1/2, -y, x+1/2' '-z+1/2, -y, -x+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' 'x+1/2, -z+1/2, y' 'x+1/2, -y+1/2, -z' 'x+1/2, z+1/2, -y' 'z+1/2, y+1/2, -x' '-x+1/2, y+1/2, -z' '-z+1/2, y+1/2, x' 'z+1/2, x+1/2, y' 'y+1/2, z+1/2, x' '-y+1/2, -z+1/2, x' 'z+1/2, -x+1/2, -y' '-y+1/2, z+1/2, -x' '-z+1/2, -x+1/2, y' '-z+1/2, x+1/2, -y' 'y+1/2, -z+1/2, -x' 'y+1/2, x+1/2, -z' '-y+1/2, -x+1/2, -z' '-x+1/2, z+1/2, y' '-x+1/2, -z+1/2, -y' 'z+1/2, -y+1/2, x' '-z+1/2, -y+1/2, -x' '-x, -y, -z' 'y, -x, -z' 'x, y, -z' '-y, x, -z' '-x, z, -y' '-x, y, z' '-x, -z, y' '-z, -y, x' 'x, -y, z' 'z, -y, -x' '-z, -x, -y' '-y, -z, -x' 'y, z, -x' '-z, x, y' 'y, -z, x' 'z, x, -y' 'z, -x, y' '-y, z, x' '-y, -x, z' 'y, x, z' 'x, -z, -y' 'x, z, y' '-z, y, -x' 'z, y, x' '-x, -y+1/2, -z+1/2' 'y, -x+1/2, -z+1/2' 'x, y+1/2, -z+1/2' '-y, x+1/2, -z+1/2' '-x, z+1/2, -y+1/2' '-x, y+1/2, z+1/2' '-x, -z+1/2, y+1/2' '-z, -y+1/2, x+1/2' 'x, -y+1/2, z+1/2' 'z, -y+1/2, -x+1/2' '-z, -x+1/2, -y+1/2' '-y, -z+1/2, -x+1/2' 'y, z+1/2, -x+1/2' '-z, x+1/2, y+1/2' 'y, -z+1/2, x+1/2' 'z, x+1/2, -y+1/2' 'z, -x+1/2, y+1/2' '-y, z+1/2, x+1/2' '-y, -x+1/2, z+1/2' 'y, x+1/2, z+1/2' 'x, -z+1/2, -y+1/2' 'x, z+1/2, y+1/2' '-z, y+1/2, -x+1/2' 'z, y+1/2, x+1/2' '-x+1/2, -y, -z+1/2' 'y+1/2, -x, -z+1/2' 'x+1/2, y, -z+1/2' '-y+1/2, x, -z+1/2' '-x+1/2, z, -y+1/2' '-x+1/2, y, z+1/2' '-x+1/2, -z, y+1/2' '-z+1/2, -y, x+1/2' 'x+1/2, -y, z+1/2' 'z+1/2, -y, -x+1/2' '-z+1/2, -x, -y+1/2' '-y+1/2, -z, -x+1/2' 'y+1/2, z, -x+1/2' '-z+1/2, x, y+1/2' 'y+1/2, -z, x+1/2' 'z+1/2, x, -y+1/2' 'z+1/2, -x, y+1/2' '-y+1/2, z, x+1/2' '-y+1/2, -x, z+1/2' 'y+1/2, x, z+1/2' 'x+1/2, -z, -y+1/2' 'x+1/2, z, y+1/2' '-z+1/2, y, -x+1/2' 'z+1/2, y, x+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' '-x+1/2, z+1/2, -y' '-x+1/2, y+1/2, z' '-x+1/2, -z+1/2, y' '-z+1/2, -y+1/2, x' 'x+1/2, -y+1/2, z' 'z+1/2, -y+1/2, -x' '-z+1/2, -x+1/2, -y' '-y+1/2, -z+1/2, -x' 'y+1/2, z+1/2, -x' '-z+1/2, x+1/2, y' 'y+1/2, -z+1/2, x' 'z+1/2, x+1/2, -y' 'z+1/2, -x+1/2, y' '-y+1/2, z+1/2, x' '-y+1/2, -x+1/2, z' 'y+1/2, x+1/2, z' 'x+1/2, -z+1/2, -y' 'x+1/2, z+1/2, y' '-z+1/2, y+1/2, -x' 'z+1/2, y+1/2, x' _cell_length_a 10.2707 _cell_length_b 10.2707 _cell_length_c 10.2707 _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 1 96105.23 95655.02 1081.78 o 0 0 2 177.35 1235.26 143.09 o 0 2 2 260084.16 271914.16 2473.01 o 2 2 2 174290.59 167407.66 2185.29 o 1 1 3 48979.10 48765.72 362.41 o 1 3 3 24951.15 24866.27 216.29 o 3 3 3 11697.91 12158.84 336.32 o 0 0 4 662840.50 666514.19 16766.94 o 0 2 4 1175.87 1408.01 67.66 o 2 2 4 163186.44 158661.64 972.86 o 0 4 4 421165.38 419960.31 3763.96 o 2 4 4 2266.36 2361.53 127.60 o 4 4 4 292064.88 293755.13 3487.67 o 1 1 5 55921.19 56848.31 471.26 o 1 3 5 33221.88 34529.00 232.93 o 3 3 5 18731.49 18789.37 226.04 o 1 5 5 38589.99 39622.84 359.63 o 3 5 5 24296.43 24799.78 343.11 o 5 5 5 29097.82 29992.65 698.64 o 0 0 6 608.06 504.71 144.11 o 0 2 6 124521.55 123172.38 1257.98 o 2 2 6 78691.95 73103.74 498.85 o 0 4 6 1398.04 1226.77 157.47 o 2 4 6 86325.23 85913.38 502.36 o 4 4 6 2125.11 2143.36 134.01 o 0 6 6 69631.58 67310.73 833.07 o 2 6 6 50710.34 50582.12 589.97 o 4 6 6 50178.02 48270.49 520.05 o 6 6 6 34918.52 37914.28 727.01 o 1 1 7 10348.15 11865.12 146.39 o 1 3 7 4573.69 5307.87 136.82 o 3 3 7 1443.25 1879.16 118.35 o 1 5 7 8440.13 9097.08 227.75 o 3 5 7 4045.79 4115.63 123.80 o 5 5 7 7249.15 6865.83 178.47 o 1 7 7 371.35 375.31 119.56 o 3 7 7 88.20 211.07 117.68 o 5 7 7 516.42 284.22 130.85 o 7 7 7 686.30 1466.99 486.37 o 0 0 8 212710.16 214577.92 2405.18 o 0 2 8 3961.61 3230.57 131.68 o 2 2 8 53193.34 55485.07 742.14 o 0 4 8 158724.94 154157.88 1442.23 o 2 4 8 4477.67 4153.93 156.80 o 4 4 8 120441.81 117097.77 1253.42 o 0 6 8 3015.93 2867.48 231.51 o 2 6 8 31598.64 31349.70 372.19 o 4 6 8 3255.11 3931.16 150.00 o 6 6 8 19814.40 17489.28 408.67 o 0 8 8 71741.59 70877.69 1497.39 o 2 8 8 4821.37 5904.73 401.51 o 4 8 8 55882.62 53507.17 811.67 o 6 8 8 3336.99 5580.59 381.18 o 1 1 9 18255.58 21605.91 437.65 o 1 3 9 11241.37 12981.70 244.74 o 3 3 9 6370.24 7111.10 279.21 o 1 5 9 15107.26 15640.44 284.35 o 3 5 9 9663.09 9768.17 207.24 o 5 5 9 12915.87 12279.11 431.97 o 1 7 9 3339.09 3381.01 246.12 o 3 7 9 1535.78 1190.90 151.22 o 5 7 9 3279.34 2515.27 203.94 o 1 9 9 7354.81 6067.40 479.03 o 3 9 9 4743.69 3820.34 403.28 o 0 0 10 787.78 483.90 153.70 o 0 2 10 41563.71 45111.21 693.81 o 2 2 10 35259.59 34171.32 562.45 o 0 4 10 1065.55 948.55 173.85 o 2 4 10 30688.75 31447.06 297.20 o 4 4 10 1286.53 1351.63 222.65 o 0 6 10 26379.95 25638.59 579.29 o 2 6 10 24480.56 26011.95 339.57 o 4 6 10 19866.08 18185.12 391.63 o 6 6 10 16993.63 19620.84 618.86 o 0 8 10 1537.60 1990.40 360.33 o 2 8 10 12867.70 11460.98 365.58 o 1 1 11 730.66 1141.85 222.61 o 1 3 11 108.37 186.61 124.22 o 3 3 11 116.72 190.86 189.62 o 1 5 11 912.08 817.87 180.59 o 3 5 11 219.73 203.62 130.64 o 5 5 11 1092.98 764.12 277.02 o 1 7 11 167.38 453.05 198.53 o 0 0 12 56573.91 60845.06 3623.26 o 0 2 12 4529.83 4230.70 544.48 o 2 2 12 10430.87 11989.74 572.88 o 0 4 12 44326.57 46737.66 1047.28 o 2 4 12 4387.54 4389.45 331.63 o 4 4 12 34896.32 34155.90 732.78 o