# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_I _shelx_title ' m3m in Fd-3m new crystal up to 90 in 2theta' _shelx_refln_list_code 4 _shelx_F_calc_maximum 239.14 _exptl_crystal_F_000 533.29 _reflns_d_resolution_high 0.5011 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+3/4, -y+1/4, z+1/2' '-x+1/4, y+1/2, -z+3/4' 'x+1/2, -y+3/4, -z+1/4' 'z, x, y' 'z+1/2, -x+3/4, -y+1/4' '-z+3/4, -x+1/4, y+1/2' '-z+1/4, x+1/2, -y+3/4' 'y, z, x' '-y+1/4, z+1/2, -x+3/4' 'y+1/2, -z+3/4, -x+1/4' '-y+3/4, -z+1/4, x+1/2' 'y+3/4, x+1/4, -z+1/2' '-y, -x, -z' 'y+1/4, -x+1/2, z+3/4' '-y+1/2, x+3/4, z+1/4' 'x+3/4, z+1/4, -y+1/2' '-x+1/2, z+3/4, y+1/4' '-x, -z, -y' 'x+1/4, -z+1/2, y+3/4' 'z+3/4, y+1/4, -x+1/2' 'z+1/4, -y+1/2, x+3/4' '-z+1/2, y+3/4, x+1/4' '-z, -y, -x' 'x, y+1/2, z+1/2' '-x+3/4, -y+3/4, z+1' '-x+1/4, y+1, -z+5/4' 'x+1/2, -y+5/4, -z+3/4' 'z, x+1/2, y+1/2' 'z+1/2, -x+5/4, -y+3/4' '-z+3/4, -x+3/4, y+1' '-z+1/4, x+1, -y+5/4' 'y, z+1/2, x+1/2' '-y+1/4, z+1, -x+5/4' 'y+1/2, -z+5/4, -x+3/4' '-y+3/4, -z+3/4, x+1' 'y+3/4, x+3/4, -z+1' '-y, -x+1/2, -z+1/2' 'y+1/4, -x+1, z+5/4' '-y+1/2, x+5/4, z+3/4' 'x+3/4, z+3/4, -y+1' '-x+1/2, z+5/4, y+3/4' '-x, -z+1/2, -y+1/2' 'x+1/4, -z+1, y+5/4' 'z+3/4, y+3/4, -x+1' 'z+1/4, -y+1, x+5/4' '-z+1/2, y+5/4, x+3/4' '-z, -y+1/2, -x+1/2' 'x+1/2, y, z+1/2' '-x+5/4, -y+1/4, z+1' '-x+3/4, y+1/2, -z+5/4' 'x+1, -y+3/4, -z+3/4' 'z+1/2, x, y+1/2' 'z+1, -x+3/4, -y+3/4' '-z+5/4, -x+1/4, y+1' '-z+3/4, x+1/2, -y+5/4' 'y+1/2, z, x+1/2' '-y+3/4, z+1/2, -x+5/4' 'y+1, -z+3/4, -x+3/4' '-y+5/4, -z+1/4, x+1' 'y+5/4, x+1/4, -z+1' '-y+1/2, -x, -z+1/2' 'y+3/4, -x+1/2, z+5/4' '-y+1, x+3/4, z+3/4' 'x+5/4, z+1/4, -y+1' '-x+1, z+3/4, y+3/4' '-x+1/2, -z, -y+1/2' 'x+3/4, -z+1/2, y+5/4' 'z+5/4, y+1/4, -x+1' 'z+3/4, -y+1/2, x+5/4' '-z+1, y+3/4, x+3/4' '-z+1/2, -y, -x+1/2' 'x+1/2, y+1/2, z' '-x+5/4, -y+3/4, z+1/2' '-x+3/4, y+1, -z+3/4' 'x+1, -y+5/4, -z+1/4' 'z+1/2, x+1/2, y' 'z+1, -x+5/4, -y+1/4' '-z+5/4, -x+3/4, y+1/2' '-z+3/4, x+1, -y+3/4' 'y+1/2, z+1/2, x' '-y+3/4, z+1, -x+3/4' 'y+1, -z+5/4, -x+1/4' '-y+5/4, -z+3/4, x+1/2' 'y+5/4, x+3/4, -z+1/2' '-y+1/2, -x+1/2, -z' 'y+3/4, -x+1, z+3/4' '-y+1, x+5/4, z+1/4' 'x+5/4, z+3/4, -y+1/2' '-x+1, z+5/4, y+1/4' '-x+1/2, -z+1/2, -y' 'x+3/4, -z+1, y+3/4' 'z+5/4, y+3/4, -x+1/2' 'z+3/4, -y+1, x+3/4' '-z+1, y+5/4, x+1/4' '-z+1/2, -y+1/2, -x' '-x, -y, -z' 'x-3/4, y-1/4, -z-1/2' 'x-1/4, -y-1/2, z-3/4' '-x-1/2, y-3/4, z-1/4' '-z, -x, -y' '-z-1/2, x-3/4, y-1/4' 'z-3/4, x-1/4, -y-1/2' 'z-1/4, -x-1/2, y-3/4' '-y, -z, -x' 'y-1/4, -z-1/2, x-3/4' '-y-1/2, z-3/4, x-1/4' 'y-3/4, z-1/4, -x-1/2' '-y-3/4, -x-1/4, z-1/2' 'y, x, z' '-y-1/4, x-1/2, -z-3/4' 'y-1/2, -x-3/4, -z-1/4' '-x-3/4, -z-1/4, y-1/2' 'x-1/2, -z-3/4, -y-1/4' 'x, z, y' '-x-1/4, z-1/2, -y-3/4' '-z-3/4, -y-1/4, x-1/2' '-z-1/4, y-1/2, -x-3/4' 'z-1/2, -y-3/4, -x-1/4' 'z, y, x' '-x, -y+1/2, -z+1/2' 'x-3/4, y+1/4, -z' 'x-1/4, -y, z-1/4' '-x-1/2, y-1/4, z+1/4' '-z, -x+1/2, -y+1/2' '-z-1/2, x-1/4, y+1/4' 'z-3/4, x+1/4, -y' 'z-1/4, -x, y-1/4' '-y, -z+1/2, -x+1/2' 'y-1/4, -z, x-1/4' '-y-1/2, z-1/4, x+1/4' 'y-3/4, z+1/4, -x' '-y-3/4, -x+1/4, z' 'y, x+1/2, z+1/2' '-y-1/4, x, -z-1/4' 'y-1/2, -x-1/4, -z+1/4' '-x-3/4, -z+1/4, y' 'x-1/2, -z-1/4, -y+1/4' 'x, z+1/2, y+1/2' '-x-1/4, z, -y-1/4' '-z-3/4, -y+1/4, x' '-z-1/4, y, -x-1/4' 'z-1/2, -y-1/4, -x+1/4' 'z, y+1/2, x+1/2' '-x+1/2, -y, -z+1/2' 'x-1/4, y-1/4, -z' 'x+1/4, -y-1/2, z-1/4' '-x, y-3/4, z+1/4' '-z+1/2, -x, -y+1/2' '-z, x-3/4, y+1/4' 'z-1/4, x-1/4, -y' 'z+1/4, -x-1/2, y-1/4' '-y+1/2, -z, -x+1/2' 'y+1/4, -z-1/2, x-1/4' '-y, z-3/4, x+1/4' 'y-1/4, z-1/4, -x' '-y-1/4, -x-1/4, z' 'y+1/2, x, z+1/2' '-y+1/4, x-1/2, -z-1/4' 'y, -x-3/4, -z+1/4' '-x-1/4, -z-1/4, y' 'x, -z-3/4, -y+1/4' 'x+1/2, z, y+1/2' '-x+1/4, z-1/2, -y-1/4' '-z-1/4, -y-1/4, x' '-z+1/4, y-1/2, -x-1/4' 'z, -y-3/4, -x+1/4' 'z+1/2, y, x+1/2' '-x+1/2, -y+1/2, -z' 'x-1/4, y+1/4, -z-1/2' 'x+1/4, -y, z-3/4' '-x, y-1/4, z-1/4' '-z+1/2, -x+1/2, -y' '-z, x-1/4, y-1/4' 'z-1/4, x+1/4, -y-1/2' 'z+1/4, -x, y-3/4' '-y+1/2, -z+1/2, -x' 'y+1/4, -z, x-3/4' '-y, z-1/4, x-1/4' 'y-1/4, z+1/4, -x-1/2' '-y-1/4, -x+1/4, z-1/2' 'y+1/2, x+1/2, z' '-y+1/4, x, -z-3/4' 'y, -x-1/4, -z-1/4' '-x-1/4, -z+1/4, y-1/2' 'x, -z-1/4, -y-1/4' 'x+1/2, z+1/2, y' '-x+1/4, z, -y-3/4' '-z-1/4, -y+1/4, x-1/2' '-z+1/4, y, -x-3/4' 'z, -y-1/4, -x-1/4' 'z+1/2, y+1/2, x' _cell_length_a 7.9382 _cell_length_b 7.9382 _cell_length_c 7.9382 _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 1 873.54 895.58 5.98 o 0 2 2 4073.39 4248.23 20.35 o 2 2 2 2015.28 2761.24 17.25 o 1 1 3 9077.86 9367.82 30.63 o 1 3 3 11.56 12.94 0.31 o 3 3 3 3491.61 3748.39 22.38 o 0 0 4 35341.21 35883.65 344.80 o 2 2 4 2341.00 2450.34 8.59 o 0 4 4 57185.61 53689.31 325.69 o 2 4 4 9.50 11.65 0.37 o 4 4 4 10126.62 9391.28 47.63 o 1 1 5 9190.85 9238.43 29.50 o 1 3 5 190.81 177.70 0.73 o 3 3 5 4342.22 4347.08 12.11 o 1 5 5 481.53 442.26 1.89 o 3 5 5 4372.43 4260.22 12.20 o 5 5 5 4287.38 3958.32 21.86 o 0 2 6 1571.49 1575.57 4.82 o 2 2 6 10.33 29.94 0.50 o 2 4 6 1400.69 1404.30 3.17 o 4 4 6 3.38 4.04 0.41 o 0 6 6 1224.77 1207.29 6.62 o 2 6 6 69.50 76.31 0.90 o 4 6 6 560.60 554.08 2.69 o 6 6 6 40.80 35.27 1.56 o 1 1 7 0.95 1.05 0.29 o 1 3 7 2079.66 2121.59 4.57 o 3 3 7 102.85 82.99 0.88 o 1 5 7 2294.71 2277.76 5.43 o 3 5 7 0.14 1.11 0.32 o 5 5 7 27.35 26.84 0.71 o 1 7 7 56.56 51.34 0.94 o 3 7 7 555.85 553.33 3.09 o 5 7 7 721.80 703.82 3.62 o 7 7 7 125.91 105.60 3.52 o 0 0 8 25609.78 24764.39 124.01 o 2 2 8 989.00 998.29 3.73 o 0 4 8 4541.14 4358.63 13.28 o 2 4 8 10.42 11.87 0.39 o 4 4 8 13830.81 13242.21 37.62 o 2 6 8 521.09 512.93 2.03 o 4 6 8 5.77 3.90 0.45 o 6 6 8 436.78 413.50 2.73 o 0 8 8 8220.42 8030.50 37.35 o 2 8 8 19.85 18.63 0.91 o 4 8 8 1486.75 1459.97 9.63 o 6 8 8 12.44 11.96 1.30 o 8 8 8 3466.29 3605.14 37.38 o 1 1 9 218.97 220.31 1.59 o 1 3 9 2429.16 2432.85 6.17 o 3 3 9 41.83 52.19 0.95 o 1 5 9 2424.47 2321.04 6.02 o 3 5 9 107.98 107.32 0.97 o 5 5 9 204.96 183.27 1.76 o 1 7 9 17.04 21.03 0.64 o 3 7 9 834.35 862.86 3.65 o 5 7 9 851.73 851.00 4.40 o 7 7 9 0.19 0.73 1.34 o 1 9 9 123.58 118.83 2.48 o 3 9 9 929.04 903.29 7.03 o 5 9 9 1017.48 950.93 7.84 o 7 9 9 18.20 20.70 1.78 o 9 9 9 87.21 81.72 4.31 o 0 2 10 643.69 624.46 3.30 o 2 2 10 42.86 41.34 1.04 o 2 4 10 381.52 376.45 1.93 o 4 4 10 0.99 0.33 0.82 o 0 6 10 216.47 217.65 2.14 o 2 6 10 17.17 13.60 0.74 o 4 6 10 411.06 393.80 2.80 o 6 6 10 6.12 4.09 1.34 o 2 8 10 260.01 253.99 2.42 o 4 8 10 2.22 -0.05 0.99 o 6 8 10 99.29 109.64 1.93 o 8 8 10 5.42 1.56 1.80 o 0 10 10 292.56 292.13 5.83 o 2 10 10 2.33 3.19 1.58 o 4 10 10 53.86 59.79 2.29 o 6 10 10 0.95 1.00 1.89 o 1 1 11 667.26 615.28 4.32 o 1 3 11 44.32 51.49 0.87 o 3 3 11 323.23 316.47 3.24 o 1 5 11 3.07 6.52 0.85 o 3 5 11 425.67 392.93 3.14 o 5 5 11 468.68 432.93 4.72 o 1 7 11 207.49 200.61 2.25 o 3 7 11 90.54 77.31 1.55 o 5 7 11 20.42 24.57 1.28 o 7 7 11 50.90 56.06 2.46 o 1 9 11 327.58 323.55 3.06 o 3 9 11 1.05 1.93 1.29 o 5 9 11 0.57 1.23 1.29 o 7 9 11 150.20 155.61 2.80 o 1 11 11 45.80 48.15 2.44 o 3 11 11 37.82 40.22 2.46 o 0 0 12 1470.41 1427.74 29.49 o 2 2 12 275.31 291.80 4.06 o 0 4 12 5187.29 5137.81 26.46 o 2 4 12 7.54 8.71 1.07 o 4 4 12 936.60 911.21 7.96 o 2 6 12 202.81 198.67 2.42 o 4 6 12 4.91 4.84 1.18 o 6 6 12 104.78 114.50 3.53 o 0 8 12 615.93 613.01 6.29 o 2 8 12 17.85 16.85 1.34 o 4 8 12 2377.51 2463.88 13.11 o 6 8 12 12.04 9.22 1.54 o 2 10 12 84.87 93.08 2.16 o 1 1 13 976.56 1060.93 10.98 o 1 3 13 45.91 70.57 1.81 o 3 3 13 621.55 706.69 7.44 o 1 5 13 83.31 93.10 2.27 o 3 5 13 641.83 667.76 4.85 o 5 5 13 703.53 695.86 7.55 o 1 7 13 410.12 470.58 4.02 o 3 7 13 5.99 13.56 1.41 o 5 7 13 13.82 22.62 1.74 o 1 9 13 489.67 476.94 4.28 o 0 2 14 125.97 132.46 4.40 o 2 2 14 3.06 4.51 2.57 o 2 4 14 159.59 161.54 2.92 o 4 4 14 0.25 -1.99 1.99 o 0 6 14 191.62 199.38 4.44 o 2 6 14 1.41 1.33 1.60 o 4 6 14 46.82 47.96 1.92 o 1 1 15 25.40 56.26 3.89 o 1 3 15 85.95 74.89 2.74 o 3 3 15 53.08 69.02 3.81 o 1 5 15 115.68 90.37 2.94 o