# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_pbfocl _shelx_title ' pbfocl in I 4/m m m' _shelx_refln_list_code 4 _shelx_F_calc_maximum 248.07 _exptl_crystal_F_000 396.00 _reflns_d_resolution_high 0.7612 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' 'x, -y, -z' '-x, -y, z' '-x, y, -z' 'y, x, -z' 'y, -x, z' '-y, x, z' '-y, -x, -z' 'x+1/2, y+1/2, z+1/2' 'x+1/2, -y+1/2, -z+1/2' '-x+1/2, -y+1/2, z+1/2' '-x+1/2, y+1/2, -z+1/2' 'y+1/2, x+1/2, -z+1/2' 'y+1/2, -x+1/2, z+1/2' '-y+1/2, x+1/2, z+1/2' '-y+1/2, -x+1/2, -z+1/2' '-x, -y, -z' '-x, y, z' 'x, y, -z' 'x, -y, z' '-y, -x, z' '-y, x, -z' 'y, -x, -z' 'y, x, z' '-x+1/2, -y+1/2, -z+1/2' '-x+1/2, y+1/2, z+1/2' 'x+1/2, y+1/2, -z+1/2' 'x+1/2, -y+1/2, z+1/2' '-y+1/2, -x+1/2, z+1/2' '-y+1/2, x+1/2, -z+1/2' 'y+1/2, -x+1/2, -z+1/2' 'y+1/2, x+1/2, z+1/2' _cell_length_a 4.0648 _cell_length_b 4.0648 _cell_length_c 12.6310 _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 2 2 0 19437.49 31874.36 415.75 o 1 3 0 9582.16 9123.97 290.87 o 3 3 0 2050.51 3771.59 209.63 o 0 4 0 3945.62 3157.17 206.97 o 2 4 0 1870.60 1880.10 204.39 o 1 5 0 471.08 516.47 163.42 o 1 2 1 7245.54 8029.75 448.89 o 0 3 1 3132.02 2106.94 277.54 o 2 3 1 1403.87 1804.02 241.32 o 1 4 1 648.27 687.03 191.95 o 3 4 1 147.32 272.86 169.53 o 0 5 1 147.32 75.95 158.34 o 0 2 2 2403.37 3698.37 461.29 o 2 2 2 977.83 1548.60 308.79 o 1 3 2 121.59 845.40 273.97 o 3 3 2 26.52 100.69 189.97 o 0 4 2 190.93 273.98 200.23 o 2 4 2 90.03 210.09 190.67 o 1 5 2 5.67 131.09 157.42 o 0 1 3 61536.46 61500.88 872.44 o 0 3 3 10206.89 8558.40 319.33 o 2 3 3 4631.21 5082.88 245.55 o 1 4 3 2168.05 2138.51 204.05 o 3 4 3 502.38 763.21 171.72 o 0 5 3 502.38 384.23 163.98 o 1 1 4 28506.25 26561.12 588.94 o 0 2 4 11671.00 11012.87 446.45 o 2 2 4 5171.74 4879.34 290.89 o 1 3 4 5128.28 4754.26 253.00 o 3 3 4 1100.49 1367.50 194.92 o 0 4 4 1093.07 980.11 212.36 o 2 4 4 516.69 437.14 181.48 o 1 5 4 259.17 178.32 161.60 o 0 1 5 1417.57 1508.15 489.04 o 1 2 5 550.59 660.01 303.59 o 0 3 5 243.25 456.00 285.27 o 2 3 5 113.53 70.77 200.91 o 1 4 5 54.44 90.53 185.00 o 3 4 5 13.02 168.62 158.94 o 0 5 5 13.02 112.30 152.24 o 0 0 6 22321.53 22543.93 576.78 o 1 1 6 21321.10 19386.04 468.96 o 0 2 6 9390.86 7100.16 310.43 o 2 2 6 4210.88 4281.30 243.52 o 1 3 6 4059.03 3415.48 226.13 o 3 3 6 909.22 983.89 168.19 o 0 4 6 922.46 912.49 190.33 o 2 4 6 441.89 477.89 166.60 o 0 1 7 20385.93 20638.20 429.19 o 1 2 7 8875.54 8285.65 293.97 o 0 3 7 4015.19 3412.34 235.75 o 2 3 7 1869.64 1964.88 190.22 o 1 4 7 889.36 865.82 164.66 o 0 0 8 8902.41 8958.52 439.80 o 1 1 8 3333.80 3043.74 311.70 o 0 2 8 3807.38 3115.00 290.44 o 2 2 8 1729.61 1625.39 218.81 o 1 3 8 709.87 694.34 200.19 o 3 3 8 161.62 25.16 162.21 o 0 4 8 393.74 274.85 169.50 o 2 4 8 193.43 166.29 160.48 o 0 1 9 3854.09 3545.95 330.94 o 1 2 9 1742.36 1749.58 255.31 o 0 3 9 815.36 991.56 197.51 o 2 3 9 389.89 335.54 176.69 o 1 4 9 189.12 209.21 159.72 o 0 0 10 11228.05 13409.01 397.31 o 1 1 10 5598.03 6635.30 290.07 o 0 2 10 5067.05 5033.70 252.24 o 2 2 10 2363.02 2644.92 204.36 o 1 3 10 1216.17 1039.99 190.51 o 3 3 10 280.44 204.45 155.86 o 0 4 10 548.92 325.90 169.59 o 0 1 11 4847.11 6216.28 287.70 o 1 2 11 2265.53 2323.07 217.92 o 0 3 11 1081.89 1041.31 169.74 o 2 3 11 524.23 306.26 171.86 o 0 0 12 321.96 244.15 298.63 o 1 1 12 51.82 -53.70 235.24 o 0 2 12 153.84 19.70 213.77 o 2 2 12 75.65 185.56 184.59 o 1 3 12 11.79 159.08 178.15 o 0 1 13 1756.11 1919.87 277.47 o 1 2 13 836.22 519.61 191.27 o 0 3 13 404.30 473.79 163.41 o 0 0 14 2344.37 3190.77 246.99 o 1 1 14 2027.93 2115.83 220.88 o 0 2 14 1126.98 959.20 203.07 o 2 2 14 546.94 366.82 172.35 o 0 1 15 44.03 149.96 219.62 o 1 2 15 21.29 82.86 180.78 o 0 0 16 178.91 -96.62 211.14 o 1 1 16 195.84 70.43 213.63 o