# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_I _shelx_title ' nbs2li in P 63/m m c' _shelx_refln_list_code 4 _shelx_F_calc_maximum 86.47 _exptl_crystal_F_000 149.78 _reflns_d_resolution_high 0.7729 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, z+1/2' '-y, x-y, z' '-x+y, -x, z' 'x-y, x, z+1/2' 'y, -x+y, z+1/2' 'x-y, -y, -z' '-x, -x+y, -z' 'y, x, -z' '-y, -x, -z+1/2' 'x, x-y, -z+1/2' '-x+y, y, -z+1/2' '-x, -y, -z' 'x, y, -z-1/2' 'y, -x+y, -z' 'x-y, x, -z' '-x+y, -x, -z-1/2' '-y, x-y, -z-1/2' '-x+y, y, z' 'x, x-y, z' '-y, -x, z' 'y, x, z-1/2' '-x, -x+y, z-1/2' 'x-y, -y, z-1/2' _cell_length_a 3.3477 _cell_length_b 3.3477 _cell_length_c 12.8750 _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 1682.35 1694.60 11.48 o -1 2 0 7477.05 7778.87 39.62 o 0 2 0 955.10 955.78 10.53 o -1 3 0 622.88 622.91 11.12 o 0 3 0 3514.31 3704.39 43.88 o -1 4 0 352.30 346.26 14.89 o 0 1 1 855.31 927.31 5.87 o 0 2 1 403.89 390.96 4.64 o -1 3 1 284.51 277.47 4.84 o 0 3 1 0.00 25.44 6.52 o -1 4 1 164.28 146.17 5.45 o 0 0 2 5259.35 4908.57 33.81 o 0 1 2 3295.80 3316.35 13.74 o -1 2 2 2323.31 2405.60 14.67 o 0 2 2 1800.46 1829.37 10.03 o -1 3 2 1231.16 1227.84 10.99 o 0 3 2 1109.08 1098.22 13.60 o -2 4 2 860.09 839.06 21.62 o -1 4 2 726.18 723.15 10.59 o 0 1 3 609.78 680.24 3.73 o 0 2 3 320.15 348.50 4.42 o -1 3 3 229.40 239.17 4.50 o 0 3 3 0.00 2.95 2.16 o -1 4 3 133.08 142.66 5.18 o 0 0 4 298.56 261.23 6.39 o 0 1 4 6075.24 6116.24 19.57 o -1 2 4 227.23 241.69 3.59 o 0 2 4 3501.71 3555.36 17.83 o -1 3 4 2454.82 2400.19 13.33 o 0 3 4 94.30 89.06 4.42 o -2 4 4 73.68 79.78 5.61 o -1 4 4 1429.56 1418.64 15.07 o 0 1 5 645.64 643.22 4.72 o 0 2 5 391.69 376.98 5.39 o -1 3 5 287.50 285.30 4.66 o 0 3 5 0.00 0.79 2.08 o 0 0 6 2336.33 2224.39 23.48 o 0 1 6 2505.26 2493.75 13.52 o -1 2 6 1369.30 1388.28 9.92 o 0 2 6 1586.78 1617.72 12.65 o -1 3 6 1155.67 1150.08 9.36 o 0 3 6 730.98 728.96 11.70 o -2 4 6 577.02 591.26 13.60 o 0 1 7 295.31 290.18 3.95 o 0 2 7 201.54 205.46 4.03 o -1 3 7 151.04 148.99 3.65 o 0 3 7 0.00 -2.93 2.86 o 0 0 8 6791.03 6568.94 52.91 o 0 1 8 897.13 909.42 7.60 o -1 2 8 4443.39 4354.73 22.19 o 0 2 8 591.76 585.99 6.84 o -1 3 8 434.82 407.93 5.89 o 0 3 8 2493.17 2499.58 23.12 o 0 1 9 434.61 408.96 4.64 o 0 2 9 317.76 308.18 5.26 o -1 3 9 241.39 241.97 4.78 o 0 3 9 0.00 16.44 3.23 o 0 0 10 2021.35 2015.08 27.92 o 0 1 10 1148.66 1133.82 8.57 o -1 2 10 1440.41 1431.30 11.96 o 0 2 10 841.08 831.90 8.80 o -1 3 10 652.88 642.74 7.83 o 0 3 10 865.43 879.26 14.08 o 0 1 11 141.81 132.68 2.97 o 0 2 11 106.99 99.57 3.61 o -1 3 11 81.97 79.64 3.39 o 0 0 12 134.18 138.08 8.53 o 0 1 12 2127.86 2081.99 13.52 o -1 2 12 95.89 97.11 3.61 o 0 2 12 1609.60 1585.12 14.85 o 0 1 13 289.80 299.56 5.20 o 0 2 13 221.60 219.05 5.31 o 0 0 14 527.39 523.42 16.92 o 0 1 14 956.99 990.11 9.68 o -1 2 14 415.27 400.51 7.12 o 0 2 14 753.02 761.21 11.07 o 0 1 15 61.30 70.70 3.59 o 0 0 16 2006.43 2134.58 37.84 o 0 1 16 297.10 307.97 6.09 o