# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_I_100K _shelx_title ' 1 in P4/nmm' _shelx_refln_list_code 4 _shelx_F_calc_maximum 306.66 _exptl_crystal_F_000 422.80 _reflns_d_resolution_high 0.7543 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, -y+1/2, z' '-y+1/2, x, z' 'y, -x+1/2, z' '-x, y+1/2, -z' 'x+1/2, -y, -z' 'y+1/2, x+1/2, -z' '-y, -x, -z' '-x, -y, -z' 'x-1/2, y-1/2, -z' 'y-1/2, -x, -z' '-y, x-1/2, -z' 'x, -y-1/2, z' '-x-1/2, y, z' '-y-1/2, -x-1/2, z' 'y, x, z' _cell_length_a 4.3204 _cell_length_b 4.3204 _cell_length_c 9.3409 _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 0 12088.89 11671.09 373.21 o 0 2 0 94043.18 83771.38 1182.18 o 2 2 0 68520.30 64970.29 1361.64 o 1 3 0 6997.63 7301.91 85.53 o 3 3 0 5033.52 5258.46 115.78 o 0 4 0 43190.55 38702.56 2698.52 o 2 4 0 35853.03 34525.26 690.99 o 1 5 0 3840.11 4040.18 327.03 o 0 0 1 2.85 14.55 4.54 o 0 1 1 5682.11 6124.09 95.50 o 1 1 1 11200.74 11069.92 171.56 o 0 2 1 1.49 20.25 3.69 o 1 2 1 4101.59 4144.95 35.92 o 2 2 1 1.50 18.66 4.93 o 0 3 1 3258.83 3212.39 88.72 o 1 3 1 6099.67 6387.86 55.55 o 2 3 1 2738.94 2767.19 35.90 o 3 3 1 4151.15 4161.85 68.82 o 0 4 1 6.12 43.61 9.29 o 1 4 1 2367.89 2408.76 40.15 o 2 4 1 8.53 13.01 6.28 o 3 4 1 1826.18 1760.15 28.77 o 0 5 1 1826.18 1852.74 118.38 o 1 5 1 3081.53 3118.14 147.60 o 2 5 1 1614.12 1459.82 32.12 o 0 0 2 3318.37 3274.21 86.01 o 0 1 2 4404.17 4281.57 59.05 o 1 1 2 73325.49 80034.48 950.25 o 0 2 2 2482.25 2626.71 45.02 o 1 2 2 2911.99 2799.91 26.23 o 2 2 2 2067.15 2038.12 32.29 o 0 3 2 2171.29 2252.03 61.07 o 1 3 2 39859.06 40870.62 772.26 o 2 3 2 1697.13 1673.96 22.71 o 3 3 2 26451.06 26350.06 346.86 o 0 4 2 1629.66 1560.92 91.15 o 1 4 2 1368.93 1333.10 40.28 o 2 4 2 1470.12 1431.84 24.67 o 3 4 2 957.76 975.39 19.77 o 0 5 2 957.76 931.31 45.21 o 1 5 2 19091.01 19864.48 809.90 o 2 5 2 824.54 782.92 29.13 o 0 0 3 22924.55 21826.15 444.32 o 0 1 3 22726.64 21506.40 351.63 o 1 1 3 1746.23 1675.38 29.58 o 0 2 3 15709.51 16169.80 307.62 o 1 2 3 16453.81 17009.34 194.06 o 2 2 3 12107.89 12629.10 155.29 o 0 3 3 12923.63 13861.65 364.20 o 1 3 3 865.68 837.00 17.65 o 2 3 3 10597.78 10864.94 101.68 o 3 3 3 513.28 530.75 18.41 o 0 4 3 8118.73 8099.35 363.84 o 1 4 3 8913.91 9121.62 227.04 o 2 4 3 6891.61 7086.51 138.36 o 3 4 3 6596.90 6720.00 77.00 o 0 5 3 6596.90 6010.55 538.79 o 1 5 3 332.87 377.50 20.98 o 2 5 3 5762.65 5826.23 201.59 o 0 0 4 30673.43 32373.56 655.50 o 0 1 4 627.33 541.49 17.96 o 1 1 4 1170.74 1072.92 39.70 o 0 2 4 22173.62 22540.28 305.10 o 1 2 4 446.86 422.66 8.36 o 2 2 4 17256.59 18189.31 220.00 o 0 3 4 337.35 314.06 15.18 o 1 3 4 549.21 552.53 18.33 o 2 3 4 263.64 249.94 9.27 o 3 3 4 314.07 278.76 15.37 o 0 4 4 11663.13 12226.64 465.06 o 1 4 4 212.49 205.97 11.80 o 2 4 4 9891.54 10334.29 190.96 o 3 4 4 149.87 149.85 11.34 o 0 5 4 149.87 143.03 15.13 o 1 5 4 223.79 234.81 18.02 o 2 5 4 130.18 149.63 28.94 o 0 0 5 105.66 84.42 11.24 o 0 1 5 30176.92 29046.74 516.04 o 1 1 5 5082.13 5082.89 70.47 o 0 2 5 96.89 132.01 9.45 o 1 2 5 23296.24 23967.68 365.71 o 2 2 5 90.04 81.62 8.80 o 0 3 5 18838.37 18902.95 683.60 o 1 3 5 3403.35 3250.85 70.84 o 2 3 5 15667.54 16578.96 232.83 o 3 3 5 2517.00 2566.40 49.45 o 0 4 5 78.94 110.55 16.53 o 1 4 5 13283.14 13160.35 459.22 o 2 4 5 75.51 74.35 9.56 o 3 4 5 9937.59 10390.35 185.62 o 0 5 5 9937.59 9063.33 707.64 o 1 5 5 1969.30 2033.42 141.26 o 0 0 6 1540.76 1559.65 43.39 o 0 1 6 3004.28 2812.55 51.84 o 1 1 6 16177.15 16158.66 204.87 o 0 2 6 1072.45 1050.85 22.28 o 1 2 6 2378.91 2258.38 46.01 o 2 2 6 775.66 764.50 19.28 o 0 3 6 1949.05 1812.98 76.71 o 1 3 6 10654.27 10407.35 231.92 o 2 3 6 1633.98 1625.69 30.61 o 3 3 6 7667.74 8113.37 121.56 o 0 4 6 465.41 458.60 21.61 o 1 4 6 1393.47 1319.27 52.29 o 2 4 6 386.35 405.85 16.12 o 3 4 6 1052.51 1117.23 71.89 o 0 0 7 310.59 306.90 17.15 o 0 1 7 12459.00 13102.66 259.61 o 1 1 7 2527.33 2393.16 36.68 o 0 2 7 294.40 308.81 18.19 o 1 2 7 10228.56 10307.11 140.54 o 2 2 7 279.26 281.48 14.73 o 0 3 7 8602.96 8467.95 371.24 o 1 3 7 1754.37 1609.21 54.63 o 2 3 7 7355.08 7327.59 141.85 o 3 3 7 1333.04 1281.66 35.07 o 0 4 7 248.69 271.41 22.57 o 1 4 7 6365.00 6107.02 251.26 o 2 4 7 233.77 199.68 15.97 o 0 0 8 24405.32 25828.32 789.42 o 0 1 8 5521.69 5706.82 76.27 o 1 1 8 406.95 332.00 15.18 o 0 2 8 19989.07 19546.55 683.24 o 1 2 8 4564.19 4534.58 84.24 o 2 2 8 16739.57 17152.45 230.99 o 0 3 8 3850.57 3757.20 231.63 o 1 3 8 379.18 371.44 14.34 o 2 3 8 3300.78 3229.57 65.86 o 3 3 8 331.81 331.77 30.40 o 0 4 8 12301.37 11428.55 1255.12 o 1 4 8 2866.13 2736.01 138.59 o 0 0 9 802.37 944.48 70.03 o 0 1 9 1890.68 1938.50 35.50 o 1 1 9 794.71 779.12 21.87 o 0 2 9 688.21 653.60 31.30 o 1 2 9 1648.90 1580.78 25.54 o 2 2 9 604.67 543.26 29.16 o 0 3 9 1447.48 1285.92 67.66 o 1 3 9 653.60 585.61 26.10 o 2 3 9 1276.42 1181.14 43.82 o 0 0 10 1788.17 2020.16 82.76 o 0 1 10 1377.61 1332.04 41.77 o 1 1 10 21245.07 22615.78 445.59 o 0 2 10 1589.67 1594.97 61.85 o 1 2 10 1188.53 1114.44 25.29 o 2 2 10 1417.82 1569.62 64.15 o 0 3 10 1035.92 944.26 97.19 o 1 3 10 15745.64 15909.98 1673.05 o 0 0 11 4023.03 4863.00 167.71 o 0 1 11 703.21 733.34 30.52 o 1 1 11 325.76 284.64 19.57 o 0 2 11 3552.70 3503.64 109.05 o 1 2 11 625.22 595.63 25.46 o 0 1 12 53.31 66.09 23.24 o 1 1 12 336.06 363.11 52.01 o