# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_I _shelx_title ' sad in F4-3m' _shelx_refln_list_code 4 _shelx_F_calc_maximum 539.58 _exptl_crystal_F_000 936.92 _reflns_d_resolution_high 0.6524 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, z' '-x, y, -z' 'x, -y, -z' 'z, x, y' 'z, -x, -y' '-z, -x, y' '-z, x, -y' 'y, z, x' '-y, z, -x' 'y, -z, -x' '-y, -z, x' 'y, x, z' '-y, -x, z' 'y, -x, -z' '-y, x, -z' 'x, z, y' '-x, z, -y' '-x, -z, y' 'x, -z, -y' 'z, y, x' 'z, -y, -x' '-z, y, -x' '-z, -y, x' 'x, y+1/2, z+1/2' '-x, -y+1/2, z+1/2' '-x, y+1/2, -z+1/2' 'x, -y+1/2, -z+1/2' 'z, x+1/2, y+1/2' 'z, -x+1/2, -y+1/2' '-z, -x+1/2, y+1/2' '-z, x+1/2, -y+1/2' 'y, z+1/2, x+1/2' '-y, z+1/2, -x+1/2' 'y, -z+1/2, -x+1/2' '-y, -z+1/2, x+1/2' 'y, x+1/2, z+1/2' '-y, -x+1/2, z+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' '-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' '-z, y+1/2, -x+1/2' '-z, -y+1/2, x+1/2' 'x+1/2, y, z+1/2' '-x+1/2, -y, z+1/2' '-x+1/2, y, -z+1/2' 'x+1/2, -y, -z+1/2' 'z+1/2, x, y+1/2' 'z+1/2, -x, -y+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, z, -x+1/2' 'y+1/2, -z, -x+1/2' '-y+1/2, -z, x+1/2' 'y+1/2, x, z+1/2' '-y+1/2, -x, z+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' '-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' '-z+1/2, y, -x+1/2' '-z+1/2, -y, x+1/2' 'x+1/2, y+1/2, z' '-x+1/2, -y+1/2, z' '-x+1/2, y+1/2, -z' 'x+1/2, -y+1/2, -z' 'z+1/2, x+1/2, y' 'z+1/2, -x+1/2, -y' '-z+1/2, -x+1/2, y' '-z+1/2, x+1/2, -y' 'y+1/2, z+1/2, x' '-y+1/2, z+1/2, -x' 'y+1/2, -z+1/2, -x' '-y+1/2, -z+1/2, x' 'y+1/2, x+1/2, z' '-y+1/2, -x+1/2, z' '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' '-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' '-z+1/2, y+1/2, -x' '-z+1/2, -y+1/2, x' _cell_length_a 7.1469 _cell_length_b 7.1469 _cell_length_c 7.1469 _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 12450.49 12873.17 473.22 o 1 1 1 10476.08 10944.14 341.54 o 0 0 2 7670.49 7921.02 183.25 o -2 2 2 137706.89 139660.80 3574.51 o 0 2 2 147847.14 153535.69 2545.40 o 2 2 2 121846.05 119602.09 4193.63 o -1 1 3 188280.17 188730.66 4113.08 o 1 1 3 201436.03 200539.30 3127.40 o -3 3 3 117684.35 121123.37 3357.63 o -1 3 3 9342.19 9499.91 179.87 o 1 3 3 7850.20 8206.44 155.58 o 3 3 3 127368.97 132873.38 4427.09 o 0 0 4 170.44 142.78 24.24 o -2 2 4 93827.80 93538.57 1328.51 o 0 2 4 5429.32 5314.84 68.70 o 2 2 4 93777.83 94343.22 1618.35 o -4 4 4 661.92 605.89 45.09 o -2 4 4 4403.85 4177.52 98.04 o 0 4 4 291151.06 282177.88 4908.21 o 2 4 4 4441.35 4544.15 102.81 o 4 4 4 662.21 651.68 73.46 o -1 1 5 128191.73 128213.77 2036.92 o 1 1 5 118556.69 115873.18 1832.26 o -3 3 5 91304.60 96134.02 1593.59 o -1 3 5 5842.90 5841.39 77.04 o 1 3 5 7224.47 7112.83 96.73 o 3 3 5 83624.35 83101.73 1524.59 o -5 5 5 53931.74 60915.38 1902.21 o -3 5 5 62722.30 65192.94 1131.29 o -1 5 5 6105.87 5990.33 124.69 o 1 5 5 4757.27 4724.97 115.08 o 3 5 5 69059.31 69660.34 1404.11 o 5 5 5 48554.21 49804.17 1941.60 o 0 0 6 3862.26 3754.98 98.14 o -2 2 6 50098.23 49915.13 855.01 o 0 2 6 67327.95 65803.53 767.45 o 2 2 6 58906.53 58595.07 971.74 o -4 4 6 2417.93 2569.85 68.83 o -2 4 6 50998.14 50547.21 668.30 o 0 4 6 3667.41 3566.55 59.38 o 2 4 6 51018.96 48449.31 725.46 o 4 4 6 2393.47 2280.43 89.88 o -6 6 6 17576.97 18685.80 1709.69 o -4 6 6 33978.90 37318.48 742.74 o -2 6 6 33476.08 34209.40 648.17 o 0 6 6 40292.67 37721.54 828.56 o 2 6 6 27550.52 27120.56 594.18 o 4 6 6 33970.12 34517.57 788.09 o 6 6 6 22062.59 22710.07 1114.93 o -1 1 7 4941.31 5139.38 115.45 o 1 1 7 6224.59 6339.23 130.18 o -3 3 7 4362.92 4332.50 113.54 o -1 3 7 68617.45 69016.85 872.83 o 1 3 7 62262.75 61187.70 775.55 o 3 3 7 5605.26 5455.49 141.42 o -5 5 7 2707.70 2728.26 104.13 o -3 5 7 4523.99 4803.38 82.75 o -1 5 7 49305.79 47132.35 672.60 o 1 5 7 54756.50 53078.23 786.93 o 3 5 7 3378.99 3317.10 79.92 o 5 5 7 3781.27 3845.76 141.13 o -3 7 7 31979.99 33473.84 716.14 o -1 7 7 4078.99 4030.06 123.80 o 1 7 7 2982.70 3013.40 99.99 o 3 7 7 36200.52 33686.89 882.61 o 0 0 8 158988.17 161147.84 4114.03 o -2 2 8 40811.89 40661.39 873.98 o 0 2 8 2725.34 2669.61 56.00 o 2 2 8 40838.54 39413.71 758.73 o -4 4 8 102688.83 110502.27 3105.24 o -2 4 8 2053.58 2166.83 58.76 o 0 4 8 862.65 859.82 35.88 o 2 4 8 2012.39 1984.10 56.45 o 4 4 8 102688.66 94399.42 2181.09 o -4 6 8 1444.04 1534.12 58.48 o -2 6 8 28094.79 28653.60 437.88 o 0 6 8 1515.88 1464.81 51.58 o 2 6 8 28083.54 26711.69 463.96 o 4 6 8 1476.13 1389.71 70.43 o -1 1 9 4459.07 4469.77 128.30 o 1 1 9 3277.82 3442.97 107.30 o -3 3 9 3785.10 4035.64 182.28 o -1 3 9 39770.18 39031.18 636.86 o 1 3 9 44536.29 43970.50 801.23 o 3 3 9 2711.61 2709.39 92.86 o -3 5 9 2250.10 2275.33 64.79 o -1 5 9 36648.83 36871.11 624.28 o 1 5 9 32430.89 31680.51 544.40 o 3 5 9 3267.81 3164.77 94.81 o 0 0 10 1927.58 1895.21 121.27 o -2 2 10 22055.12 22598.53 697.35 o 0 2 10 27733.08 27783.44 486.54 o 2 2 10 17569.84 18088.79 884.05 o -2 4 10 23824.35 26549.21 830.23 o 0 4 10 1134.64 1164.23 84.44 o 2 4 10 23820.54 23758.46 858.49 o