# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_I _shelx_title ' YCU3AL2 P6/mmm (191)' _shelx_refln_list_code 4 _shelx_F_calc_maximum 107.88 _exptl_crystal_F_000 151.36 _reflns_d_resolution_high 0.5036 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-y, x-y, z' '-x+y, -x, z' '-x, -y, z' 'y, -x+y, z' 'x-y, x, z' 'y, x, -z' 'x-y, -y, -z' '-x, -x+y, -z' '-y, -x, -z' '-x+y, y, -z' 'x, x-y, -z' '-x, -y, -z' 'y, -x+y, -z' 'x-y, x, -z' 'x, y, -z' '-y, x-y, -z' '-x+y, -x, -z' '-y, -x, z' '-x+y, y, z' 'x, x-y, z' 'y, x, z' 'x-y, -y, z' '-x, -x+y, z' _cell_length_a 5.1720 _cell_length_b 5.1720 _cell_length_c 4.1410 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 120.000 _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 1 0 119.24 114.68 3.58 o -1 2 0 3775.69 3748.79 122.11 o 0 2 0 1871.28 1872.30 64.27 o -1 3 0 56.98 55.92 1.59 o 0 3 0 2368.20 2259.72 87.90 o -2 4 0 6558.01 6304.26 236.49 o -1 4 0 39.79 38.46 1.31 o 0 4 0 863.51 876.28 34.67 o -2 5 0 9.27 7.67 2.24 o -1 5 0 1143.62 1096.50 35.80 o 0 5 0 4.17 2.18 4.00 o -3 6 0 815.69 738.66 30.27 o -2 6 0 515.05 476.50 12.53 o -1 6 0 8.95 12.32 3.48 o 0 6 0 2080.18 2021.87 80.64 o -3 7 0 3.83 2.87 3.91 o -2 7 0 675.81 647.14 20.32 o -1 7 0 4.13 2.48 1.52 o 0 7 0 7.84 8.96 2.43 o -4 8 0 1385.90 1286.71 61.67 o -3 8 0 6.06 7.30 1.72 o -2 8 0 228.20 218.83 7.79 o -1 8 0 317.36 311.24 12.38 o 0 8 0 162.51 169.19 13.55 o -4 9 0 5.47 8.85 2.13 o -3 9 0 318.97 315.22 9.56 o -2 9 0 7.86 4.52 2.34 o -1 9 0 3.91 3.39 2.54 o -5 10 0 190.25 198.49 8.37 o -4 10 0 119.26 119.53 3.77 o -3 10 0 5.68 7.13 2.65 o 0 0 1 1422.43 1415.72 54.50 o 0 1 1 352.20 386.65 7.70 o -1 2 1 7145.79 7309.89 174.00 o 0 2 1 1098.53 1055.55 27.50 o -1 3 1 219.62 249.00 5.29 o 0 3 1 4245.02 4132.47 111.76 o -2 4 1 551.73 543.13 17.06 o -1 4 1 196.66 199.79 4.72 o 0 4 1 402.46 387.52 9.64 o -2 5 1 121.47 117.36 2.35 o -1 5 1 2243.26 2146.99 46.59 o 0 5 1 89.22 90.17 3.01 o -3 6 1 1836.61 1708.25 57.51 o -2 6 1 174.67 161.66 3.67 o -1 6 1 127.41 122.35 3.20 o 0 6 1 241.64 230.17 7.38 o -3 7 1 77.48 72.04 2.30 o -2 7 1 1006.10 950.68 20.70 o -1 7 1 83.19 81.94 2.49 o 0 7 1 37.57 35.88 1.78 o -4 8 1 181.58 175.02 5.90 o -3 8 1 90.81 86.65 2.42 o -2 8 1 54.94 55.02 1.70 o -1 8 1 713.56 695.70 17.72 o 0 8 1 38.53 40.21 2.29 o -4 9 1 33.30 36.60 2.24 o -3 9 1 550.22 561.23 13.22 o -2 9 1 21.56 23.91 1.87 o -1 9 1 43.11 50.20 2.22 o -5 10 1 492.25 520.90 24.27 o -4 10 1 29.44 30.12 2.10 o 0 0 2 11637.54 11593.96 402.33 o 0 1 2 80.17 70.66 1.49 o -1 2 2 2490.95 2603.96 56.19 o 0 2 2 1281.46 1345.92 28.09 o -1 3 2 41.18 41.36 0.85 o 0 3 2 1750.20 1737.37 48.83 o -2 4 2 5003.63 4851.27 138.32 o -1 4 2 28.76 30.41 1.32 o 0 4 2 683.37 690.03 20.05 o -2 5 2 7.21 7.79 2.05 o -1 5 2 939.65 908.86 20.86 o 0 5 2 3.82 4.44 3.36 o -3 6 2 688.12 644.50 20.62 o -2 6 2 423.33 398.80 8.99 o -1 6 2 7.95 7.64 2.66 o 0 6 2 1774.60 1742.96 55.69 o -3 7 2 3.58 3.26 1.06 o -2 7 2 585.62 570.74 12.60 o -1 7 2 4.10 5.77 1.23 o 0 7 2 6.35 8.92 2.21 o -4 8 2 1213.03 1155.45 38.68 o -3 8 2 6.22 7.83 1.35 o -2 8 2 194.06 194.69 4.52 o -1 8 2 282.67 282.19 7.62 o 0 8 2 139.96 138.30 3.93 o -4 9 2 4.53 4.56 1.95 o -3 9 2 285.71 289.31 10.35 o -2 9 2 6.37 8.06 2.53 o -1 9 2 4.04 3.86 2.67 o 0 0 3 626.05 649.43 30.65 o 0 1 3 161.91 181.63 5.15 o -1 2 3 3598.50 3873.66 76.40 o 0 2 3 572.17 582.71 10.18 o -1 3 3 132.25 144.86 2.76 o 0 3 3 2493.64 2516.05 60.90 o -2 4 3 357.94 358.85 9.53 o -1 4 3 128.64 137.06 3.04 o 0 4 3 243.69 243.07 6.38 o -2 5 3 82.59 79.60 2.19 o -1 5 3 1531.07 1499.34 32.06 o 0 5 3 61.02 64.81 3.34 o -3 6 3 1305.67 1229.47 36.93 o -2 6 3 122.69 120.14 3.66 o -1 6 3 87.12 87.36 2.21 o 0 6 3 187.60 186.70 5.65 o -3 7 3 52.75 51.57 1.66 o -2 7 3 759.96 748.22 17.65 o -1 7 3 57.16 59.49 2.03 o 0 7 3 25.11 27.18 2.22 o -4 8 3 144.16 141.53 5.91 o -3 8 3 63.41 62.35 1.58 o -2 8 3 49.33 52.70 1.64 o -1 8 3 568.75 577.09 15.44 o 0 8 3 37.08 43.30 3.76 o -4 9 3 22.67 20.19 2.59 o -3 9 3 444.58 450.48 11.01 o -2 9 3 14.53 16.86 2.77 o 0 0 4 4639.94 4861.05 215.94 o 0 1 4 30.48 34.68 2.28 o -1 2 4 1113.85 1205.47 26.70 o 0 2 4 594.97 631.94 14.55 o -1 3 4 16.95 16.41 2.41 o 0 3 4 914.76 937.19 25.55 o -2 4 4 2654.88 2661.75 83.85 o -1 4 4 14.06 16.60 2.73 o 0 4 4 370.78 376.05 9.97 o -2 5 4 4.94 4.24 3.35 o -1 5 4 577.83 596.53 13.49 o 0 5 4 3.23 3.06 1.76 o -3 6 4 444.27 431.26 14.62 o -2 6 4 245.61 245.38 6.30 o -1 6 4 7.23 6.83 1.49 o 0 6 4 1172.71 1203.51 40.63 o -3 7 4 3.34 2.27 1.51 o -2 7 4 400.01 407.08 9.68 o -1 7 4 4.60 7.65 1.67 o 0 7 4 3.57 3.50 3.66 o -4 8 4 851.70 845.09 32.64 o -3 8 4 7.28 1.25 2.59 o -2 8 4 122.72 128.79 3.29 o -1 8 4 205.78 222.64 3.55 o 0 0 5 273.55 270.02 11.86 o 0 1 5 70.26 73.15 3.27 o -1 2 5 1532.60 1648.83 36.81 o 0 2 5 222.78 228.94 6.11 o -1 3 5 60.10 65.78 3.66 o 0 3 5 1190.36 1208.20 28.20 o -2 4 5 201.40 205.13 6.26 o -1 4 5 58.96 59.60 1.41 o 0 4 5 125.22 130.41 3.10 o -2 5 5 37.64 37.76 1.59 o -1 5 5 842.08 843.25 19.10 o 0 5 5 27.37 28.98 2.28 o -3 6 5 754.07 738.27 24.73 o -2 6 5 80.59 85.79 2.17 o -1 6 5 40.82 43.60 1.79 o 0 6 5 120.18 127.73 3.08 o -3 7 5 24.05 27.86 2.84 o -2 7 5 475.63 489.37 11.76 o -1 7 5 27.12 25.46 2.84 o 0 7 5 11.04 14.98 4.14 o -4 8 5 95.31 108.27 4.14 o -3 8 5 31.60 30.88 2.93 o 0 0 6 1835.19 1789.49 125.72 o 0 1 6 13.21 19.13 2.08 o -1 2 6 496.63 510.96 12.86 o 0 2 6 227.05 225.24 5.54 o -1 3 6 10.22 10.36 1.60 o 0 3 6 440.44 440.68 11.61 o -2 4 6 1256.03 1229.58 37.18 o -1 4 6 10.74 11.86 1.71 o 0 4 6 155.21 158.12 4.12 o -2 5 6 5.62 8.49 1.86 o -1 5 6 311.25 313.10 6.59 o 0 5 6 3.98 3.43 4.18 o -3 6 6 249.73 243.27 11.57 o -2 6 6 110.47 107.69 3.02 o -1 6 6 9.02 9.93 2.95 o 0 6 6 683.06 716.14 11.41 o -3 7 6 4.69 4.11 3.09 o 0 0 7 133.14 131.32 6.06 o 0 1 7 20.43 18.19 2.56 o -1 2 7 670.49 627.99 19.12 o 0 2 7 110.28 104.66 4.30 o -1 3 7 17.41 18.16 1.90 o 0 3 7 557.87 500.07 17.05 o -2 4 7 105.67 103.18 6.46 o -1 4 7 17.64 13.31 2.97 o 0 4 7 80.11 82.25 4.72 o -2 5 7 10.72 12.77 2.93 o -1 5 7 437.68 422.11 5.42 o 0 1 8 13.68 10.65 4.16 o -1 2 8 232.71 190.48 9.88 o 0 2 8 75.31 51.44 4.44 o