# data QB0170 # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_I _shelx_title ' c in Fm-3m' _shelx_refln_list_code 4 _shelx_F_calc_maximum 899.95 _exptl_crystal_F_000 2000.00 _reflns_d_resolution_high 0.8140 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' '-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 13.8148 _cell_length_b 13.8148 _cell_length_c 13.8148 _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 321258.75 312071.50 6296.63 o 0 0 2 199539.69 201226.95 7828.68 o 0 2 2 15753.74 20379.29 771.16 o 2 2 2 348136.72 319541.81 6151.28 o 1 1 3 1618.09 2608.76 54.67 o 1 3 3 169815.09 189761.19 4368.79 o 3 3 3 123162.55 97505.38 1494.91 o 0 0 4 240627.25 293631.00 11049.37 o 0 2 4 1506.15 2016.45 70.79 o 2 2 4 95820.39 102026.49 1208.96 o 0 4 4 3444.88 3825.75 106.96 o 2 4 4 44154.11 38450.09 639.56 o 4 4 4 743.20 2015.06 89.86 o 1 1 5 67196.54 63946.85 792.35 o 1 3 5 354.65 464.76 32.11 o 3 3 5 62152.98 58477.33 822.15 o 1 5 5 30591.05 27550.46 626.12 o 3 5 5 5438.25 6246.56 156.16 o 5 5 5 26847.40 25694.92 736.60 o 0 0 6 809906.56 788442.44 25550.29 o 0 2 6 114351.30 123343.92 1433.67 o 2 2 6 383.79 820.36 99.16 o 0 4 6 76268.82 73124.41 1577.21 o 2 4 6 916.90 1520.75 121.80 o 4 4 6 818.34 780.84 64.18 o 0 6 6 347617.88 377844.69 11482.12 o 2 6 6 40545.52 38034.05 664.70 o 4 6 6 58917.82 55781.83 1189.32 o 6 6 6 142836.58 144756.14 2871.02 o 1 1 7 169883.06 192169.13 2361.27 o 1 3 7 15.57 334.67 99.25 o 3 3 7 43375.96 40755.13 641.84 o 1 5 7 54799.00 55426.41 703.45 o 3 5 7 760.86 805.25 45.58 o 5 5 7 29618.06 28885.53 472.65 o 1 7 7 96985.30 95800.03 2451.16 o 3 7 7 847.35 1095.27 85.16 o 5 7 7 33952.15 34892.64 413.48 o 7 7 7 60667.07 58579.73 1117.08 o 0 0 8 182298.39 201111.56 7628.84 o 0 2 8 3435.30 3714.78 95.20 o 2 2 8 74252.33 75232.84 997.24 o 0 4 8 162.85 176.24 53.75 o 2 4 8 67718.32 70277.45 832.09 o 4 4 8 33042.69 32633.86 381.72 o 0 6 8 54418.91 51563.72 1319.73 o 2 6 8 1331.62 1486.53 64.09 o 4 6 8 630.12 806.09 52.35 o 6 6 8 32333.89 32453.34 306.81 o 0 8 8 15169.17 13592.43 244.69 o 2 8 8 31022.37 29455.01 862.00 o 4 8 8 20994.21 21683.31 287.50 o 6 8 8 1443.36 1233.68 95.91 o 8 8 8 5626.19 6477.16 207.54 o 1 1 9 185.37 1758.51 746.99 o 1 3 9 63047.33 63040.50 854.70 o 3 3 9 139459.66 141012.73 1386.61 o 1 5 9 1995.28 1940.77 75.77 o 3 5 9 41518.70 39331.12 427.16 o 5 5 9 796.41 671.17 72.14 o 1 7 9 213.85 386.56 83.58 o 3 7 9 23494.19 22188.84 398.70 o 5 7 9 514.22 455.69 43.82 o 7 7 9 1093.88 1064.52 92.35 o 1 9 9 23212.37 20835.43 944.22 o 3 9 9 74008.95 74297.13 1348.27 o 5 9 9 19983.57 19646.88 340.60 o 7 9 9 9795.46 9642.42 295.87 o 9 9 9 33806.30 33238.31 707.04 o 0 0 10 51554.11 52884.20 2050.38 o 0 2 10 0.72 145.43 63.76 o 2 2 10 32625.01 32986.90 613.71 o 0 4 10 14.49 231.91 116.88 o 2 4 10 12433.38 12180.34 141.28 o 4 4 10 5549.80 5635.15 167.65 o 0 6 10 34971.23 33590.02 792.42 o 2 6 10 250.41 292.33 46.97 o 4 6 10 953.90 869.54 65.95 o 6 6 10 15817.14 15912.87 273.13 o 0 8 10 465.47 220.80 86.60 o 2 8 10 12748.63 12844.20 433.02 o 4 8 10 15542.79 15793.57 226.52 o 6 8 10 7.25 20.01 87.89 o 8 8 10 7410.48 7165.10 311.96 o 0 10 10 302.09 249.83 99.08 o 2 10 10 9432.83 8817.70 312.91 o 4 10 10 2550.39 3147.18 139.28 o 6 10 10 43.84 27.93 79.30 o 8 10 10 5225.68 5473.13 176.86 o 1 1 11 20164.94 19687.13 428.78 o 1 3 11 460.82 584.97 53.00 o 3 3 11 4398.72 4842.21 164.99 o 1 5 11 15786.75 15622.84 165.48 o 3 5 11 5047.97 4588.32 94.10 o 5 5 11 16348.46 16104.35 219.73 o 1 7 11 14690.44 14011.51 287.80 o 3 7 11 5.84 -6.97 62.56 o 5 7 11 11717.80 11620.25 153.72 o 7 7 11 8910.19 9230.54 190.83 o 1 9 11 215.74 278.57 58.27 o 3 9 11 7365.27 7296.81 168.57 o 5 9 11 0.82 90.52 66.94 o 7 9 11 90.32 303.79 63.06 o 9 9 11 5195.40 5099.70 176.60 o 1 11 11 7720.84 7551.56 190.16 o 3 11 11 3617.26 2979.63 180.94 o 5 11 11 8884.91 8405.06 207.78 o 0 0 12 94252.37 98362.96 2820.10 o 0 2 12 15576.71 16007.25 221.91 o 2 2 12 426.69 512.24 73.84 o 0 4 12 21911.60 21576.64 259.33 o 2 4 12 663.39 771.17 62.46 o 4 4 12 6431.64 5601.17 136.52 o 0 6 12 47958.60 48186.09 693.60 o 2 6 12 15754.23 15220.71 317.10 o 4 6 12 13263.54 13059.14 350.94 o 6 6 12 36488.26 36634.53 403.66 o 0 8 12 11434.03 11211.41 221.25 o 2 8 12 159.25 53.81 69.44 o 4 8 12 46.30 38.75 69.38 o 6 8 12 5389.08 5886.52 131.42 o 8 8 12 12.33 24.77 109.31 o 0 10 12 5982.39 6137.26 273.77 o 2 10 12 514.19 612.80 60.01 o 4 10 12 872.25 866.08 69.09 o 6 10 12 6214.99 6652.31 147.98 o 0 12 12 16728.45 17410.33 565.82 o 1 1 13 18143.39 18987.48 407.67 o 1 3 13 2.49 70.65 74.17 o 3 3 13 4414.00 4624.84 135.07 o 1 5 13 10831.64 11343.09 171.61 o 3 5 13 0.19 4.69 65.39 o 5 5 13 9800.96 9424.34 394.27 o 1 7 13 11763.40 11974.20 163.27 o 3 7 13 153.99 73.33 79.57 o 5 7 13 6005.29 6689.44 159.83 o 7 7 13 8526.41 8964.92 206.38 o 1 9 13 1.47 147.46 111.27 o 3 9 13 4447.03 4337.63 165.25 o 5 9 13 60.51 -81.06 81.06 o 0 0 14 21900.82 22143.96 1037.66 o 0 2 14 1224.42 1419.07 109.33 o 2 2 14 12588.34 12340.88 270.56 o 0 4 14 38.41 -27.32 94.34 o 2 4 14 7642.13 7945.11 155.84 o 4 4 14 8397.62 8685.95 207.29 o 0 6 14 13359.05 12518.44 244.72 o 2 6 14 9.49 -22.56 71.34 o 4 6 14 15.40 68.85 81.47 o 6 6 14 5438.54 5796.86 176.78 o 0 8 14 1199.74 1181.36 106.36 o 2 8 14 3588.89 3896.48 113.92 o 4 8 14 5079.64 5400.20 137.49 o 1 1 15 5.21 171.60 90.54 o 1 3 15 11035.54 11681.26 186.37 o 3 3 15 35580.12 36270.11 362.33 o 1 5 15 570.56 661.71 59.27 o 3 5 15 9332.00 9862.58 210.76 o 5 5 15 1011.43 830.23 103.92 o 1 7 15 205.94 198.83 72.67 o 3 7 15 5486.27 5528.33 139.05 o 0 0 16 11258.50 10304.34 399.98 o 0 2 16 308.40 493.84 103.41 o 2 2 16 5616.65 5788.73 173.11 o 0 4 16 49.44 171.92 122.94 o 2 4 16 7238.34 7069.11 164.58 o 4 4 16 4046.94 3990.99 175.40 o