# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_I _shelx_title ' mm263-1 in P6(3)/mmc' _shelx_refln_list_code 4 _shelx_F_calc_maximum 127.99 _exptl_crystal_F_000 472.50 _reflns_d_resolution_high 0.8303 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-y, x-y, z' '-x+y, -x, z' '-x, -y, z+1/2' 'y, -x+y, z+1/2' 'x-y, x, z+1/2' 'y, x, -z' 'x-y, -y, -z' '-x, -x+y, -z' '-y, -x, -z+1/2' '-x+y, y, -z+1/2' 'x, x-y, -z+1/2' '-x, -y, -z' 'y, -x+y, -z' 'x-y, x, -z' 'x, y, -z-1/2' '-y, x-y, -z-1/2' '-x+y, -x, -z-1/2' '-y, -x, z' '-x+y, y, z' 'x, x-y, z' 'y, x, z-1/2' 'x-y, -y, z-1/2' '-x, -x+y, z-1/2' _cell_length_a 5.8416 _cell_length_b 5.8416 _cell_length_c 14.6038 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 120.000 _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 0 1 0 1144.18 1094.82 18.46 o 0 2 0 984.40 1022.31 18.71 o -1 3 0 608.08 585.72 12.19 o -1 4 0 515.59 529.90 11.48 o 0 4 0 938.44 964.76 24.92 o -2 5 0 752.74 751.37 15.85 o -1 5 0 13907.83 13968.15 175.94 o 0 5 0 480.98 492.17 24.62 o -3 6 0 11541.73 12078.88 163.35 o -2 6 0 781.65 739.64 18.86 o -1 6 0 342.79 362.39 11.75 o 0 6 0 13639.92 14213.97 275.85 o -3 7 0 371.00 352.27 12.97 o 0 2 1 765.06 627.85 9.71 o -1 3 1 2712.93 2512.21 20.90 o 0 3 1 29.26 36.53 3.82 o -1 4 1 2539.93 2616.40 20.49 o 0 4 1 705.76 541.22 12.10 o -2 5 1 2260.16 2221.45 20.47 o -1 5 1 2.95 10.09 2.59 o 0 5 1 1090.06 1205.00 23.23 o -2 6 1 644.58 678.07 11.10 o -1 6 1 1130.54 935.95 14.77 o 0 6 1 1.59 15.50 5.71 o -3 7 1 863.82 774.67 13.52 o 0 0 2 13.95 4.97 4.16 o 0 1 2 885.92 908.27 12.03 o -1 2 2 19.56 5.67 2.00 o 0 2 2 1133.13 1303.77 16.78 o -1 3 2 628.33 597.24 8.14 o 0 3 2 74.16 48.57 4.25 o -2 4 2 146.89 132.35 6.04 o -1 4 2 303.07 302.66 6.11 o 0 4 2 20.67 20.07 3.97 o -2 5 2 341.52 350.57 6.69 o -1 5 2 30.29 27.64 3.63 o 0 5 2 395.87 416.14 16.04 o -3 6 2 8.18 18.32 3.83 o -2 6 2 7.60 7.79 2.29 o -1 6 2 205.64 230.96 6.33 o 0 6 2 128.38 132.71 9.48 o 0 1 3 307.13 297.38 8.38 o 0 2 3 2625.72 2995.51 33.36 o -1 3 3 398.75 415.97 7.51 o 0 3 3 95.03 96.06 4.86 o -1 4 3 168.52 138.84 4.29 o 0 4 3 408.12 303.78 8.74 o -2 5 3 78.76 83.64 3.91 o -1 5 3 18.71 30.20 4.11 o 0 5 3 179.93 121.39 7.72 o -2 6 3 161.14 194.63 5.93 o -1 6 3 106.15 145.08 5.38 o 0 6 3 1.33 8.98 5.05 o -1 2 4 5820.17 5939.67 63.59 o -1 3 4 8068.10 8020.75 61.76 o 0 3 4 4698.11 4831.78 53.89 o -2 4 4 4654.12 4848.11 45.81 o -1 4 4 5949.70 6045.75 38.62 o 0 4 4 8337.40 8692.38 73.81 o -2 5 4 4001.90 4038.62 31.42 o -1 5 4 2883.21 3016.83 32.31 o 0 5 4 2911.02 2871.71 42.78 o -3 6 4 2218.94 2328.92 43.74 o -2 6 4 4403.86 4579.09 51.07 o -1 6 4 2695.95 2648.03 35.41 o 0 1 5 10399.55 8977.10 117.32 o 0 2 5 15345.72 14369.32 183.14 o -1 3 5 8297.58 8259.73 66.23 o 0 3 5 16.22 21.78 3.35 o -1 4 5 5209.61 5132.23 43.17 o 0 4 5 7337.41 7698.87 80.97 o -2 5 5 3674.65 3679.94 35.33 o -1 5 5 1.31 6.07 2.21 o 0 5 5 4119.49 3874.96 70.10 o -2 6 5 4411.45 4232.48 51.19 o -1 6 5 3052.26 3190.05 38.34 o 0 0 6 4566.09 5192.66 217.75 o 0 1 6 3.07 8.92 2.44 o -1 2 6 2985.25 3080.70 39.03 o 0 2 6 0.25 2.16 1.69 o -1 3 6 12.64 19.76 2.39 o 0 3 6 2448.24 2543.17 27.06 o -2 4 6 131.08 117.23 6.53 o -1 4 6 7.34 8.57 1.68 o 0 4 6 21.30 13.55 3.35 o -2 5 6 9.16 7.79 2.61 o -1 5 6 1441.26 1523.34 19.09 o 0 5 6 0.06 2.96 2.91 o -3 6 6 1079.51 1141.62 24.28 o -2 6 6 33.55 31.42 3.73 o -1 6 6 3.68 3.32 1.91 o 0 1 7 157.66 166.68 6.18 o 0 2 7 1516.46 1518.16 20.65 o -1 3 7 280.65 316.03 6.23 o 0 3 7 22.96 17.43 2.50 o -1 4 7 91.55 87.66 3.93 o 0 4 7 645.81 715.86 14.11 o -2 5 7 33.95 35.54 3.40 o -1 5 7 3.33 10.91 2.48 o 0 5 7 165.57 102.94 6.24 o -2 6 7 319.40 246.18 7.06 o -1 6 7 75.41 77.80 5.36 o 0 0 8 11484.82 10893.85 131.36 o 0 1 8 71.32 59.94 3.88 o -1 2 8 8999.63 9294.99 116.61 o 0 2 8 1832.44 1738.38 24.29 o -1 3 8 9.97 13.88 2.62 o 0 3 8 5825.22 6080.73 73.69 o -2 4 8 4665.79 4911.47 62.55 o -1 4 8 21.12 17.09 2.42 o 0 4 8 385.20 359.18 11.34 o -2 5 8 1.26 9.02 2.62 o -1 5 8 3558.65 3722.98 50.38 o 0 5 8 10.61 13.87 2.95 o -3 6 8 3099.54 3147.50 44.96 o -2 6 8 114.22 97.92 5.00 o 0 1 9 9402.37 9282.72 116.60 o 0 2 9 16380.73 16653.71 169.63 o -1 3 9 6302.23 6437.55 61.26 o 0 3 9 44.22 42.31 5.34 o -1 4 9 5412.84 5582.71 62.93 o 0 4 9 8722.05 8675.17 115.34 o -2 5 9 4710.48 4793.97 49.77 o -1 5 9 11.32 15.28 2.81 o 0 5 9 3404.14 3538.30 48.78 o 0 0 10 2565.98 2612.38 90.78 o 0 1 10 1913.46 1818.99 23.30 o -1 2 10 2183.15 2257.07 26.03 o 0 2 10 117.42 117.27 5.49 o -1 3 10 1528.03 1534.19 18.43 o 0 3 10 1474.60 1501.97 21.53 o -2 4 10 1129.76 1135.66 24.26 o -1 4 10 1149.01 1151.45 17.69 o 0 4 10 316.71 313.08 6.74 o -2 5 10 1141.01 1160.81 18.90 o -1 5 10 1016.77 940.43 17.69 o 0 5 10 1035.39 1019.11 28.05 o 0 1 11 1053.02 1047.77 17.59 o 0 2 11 150.71 167.52 6.22 o -1 3 11 517.60 496.46 9.76 o 0 3 11 5.22 2.90 2.23 o -1 4 11 599.13 622.28 10.30 o 0 4 11 122.35 79.57 8.54 o -2 5 11 624.46 561.66 12.12 o -1 5 11 0.32 4.08 2.56 o 0 0 12 6695.67 6872.59 228.89 o 0 1 12 988.19 967.03 18.69 o -1 2 12 405.88 407.81 8.45 o 0 2 12 819.85 822.76 15.08 o -1 3 12 772.56 753.36 13.24 o 0 3 12 232.92 233.50 10.47 o -2 4 12 2599.24 2658.48 54.82 o -1 4 12 580.08 572.70 12.04 o 0 4 12 331.34 330.31 14.29 o -2 5 12 312.34 284.95 9.44 o 0 1 13 3587.00 3681.92 43.99 o 0 2 13 5128.73 5073.45 67.96 o -1 3 13 3343.66 3353.59 40.55 o 0 3 13 11.72 11.65 2.55 o -1 4 13 2470.12 2380.73 36.51 o 0 4 13 3446.99 3589.40 76.72 o 0 0 14 5504.54 5638.95 198.69 o 0 1 14 562.25 602.36 16.14 o -1 2 14 5200.89 5710.85 79.87 o 0 2 14 1742.57 1808.51 36.31 o -1 3 14 380.89 360.60 8.69 o 0 3 14 4647.42 5080.02 75.17 o -2 4 14 4440.92 4656.74 67.47 o -1 4 14 387.44 348.66 9.36 o 0 1 15 1175.84 1136.07 24.37 o 0 2 15 148.74 141.83 6.46 o -1 3 15 1144.56 1083.55 18.46 o 0 3 15 17.28 9.31 2.56 o 0 0 16 3.13 11.67 7.91 o 0 1 16 964.90 955.89 24.21 o -1 2 16 0.52 7.79 3.57 o 0 2 16 2145.31 2138.62 30.49 o 0 1 17 774.31 623.37 13.99 o