# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_redondo2last _shelx_title ' redondo2 in F d -3 m' _shelx_refln_list_code 4 _shelx_F_calc_maximum 1065.34 _exptl_crystal_F_000 1727.20 _reflns_d_resolution_high 0.7054 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' 'x, -y+1/4, -z+1/4' '-x+3/4, -y+1/4, z+1/2' '-x+3/4, y, -z+3/4' '-y, x+1/4, z+1/4' 'y+3/4, x+1/4, -z+1/2' 'y+3/4, -x, z+3/4' '-y, -x, -z' 'y, z, x' '-y+3/4, -z+1/4, x+1/2' 'y, -z+1/4, -x+1/4' '-y+3/4, z, -x+3/4' '-z, y+1/4, x+1/4' '-z, -y, -x' 'z+3/4, -y, x+3/4' 'z+3/4, y+1/4, -x+1/2' 'z, x, y' '-z+1/4, x+1/2, -y+3/4' '-z+1/4, -x+1/4, y' 'z, -x+3/4, -y+3/4' '-x, -z, -y' '-x, z+3/4, y+3/4' 'x+1/4, -z+1/2, y+3/4' 'x+3/4, z+1/4, -y+1/2' 'x, y+1/2, z+1/2' 'x, -y+3/4, -z+3/4' '-x+3/4, -y+3/4, z+1' '-x+3/4, y+1/2, -z+5/4' '-y, x+3/4, z+3/4' 'y+3/4, x+3/4, -z+1' 'y+3/4, -x+1/2, z+5/4' '-y, -x+1/2, -z+1/2' 'y, z+1/2, x+1/2' '-y+3/4, -z+3/4, x+1' 'y, -z+3/4, -x+3/4' '-y+3/4, z+1/2, -x+5/4' '-z, y+3/4, x+3/4' '-z, -y+1/2, -x+1/2' 'z+3/4, -y+1/2, x+5/4' 'z+3/4, y+3/4, -x+1' 'z, x+1/2, y+1/2' '-z+1/4, x+1, -y+5/4' '-z+1/4, -x+3/4, y+1/2' 'z, -x+5/4, -y+5/4' '-x, -z+1/2, -y+1/2' '-x, z+5/4, y+5/4' 'x+1/4, -z+1, y+5/4' 'x+3/4, z+3/4, -y+1' 'x+1/2, y, z+1/2' 'x+1/2, -y+1/4, -z+3/4' '-x+5/4, -y+1/4, z+1' '-x+5/4, y, -z+5/4' '-y+1/2, x+1/4, z+3/4' 'y+5/4, x+1/4, -z+1' 'y+5/4, -x, z+5/4' '-y+1/2, -x, -z+1/2' 'y+1/2, z, x+1/2' '-y+5/4, -z+1/4, x+1' 'y+1/2, -z+1/4, -x+3/4' '-y+5/4, z, -x+5/4' '-z+1/2, y+1/4, x+3/4' '-z+1/2, -y, -x+1/2' 'z+5/4, -y, x+5/4' 'z+5/4, y+1/4, -x+1' 'z+1/2, x, y+1/2' '-z+3/4, x+1/2, -y+5/4' '-z+3/4, -x+1/4, y+1/2' 'z+1/2, -x+3/4, -y+5/4' '-x+1/2, -z, -y+1/2' '-x+1/2, z+3/4, y+5/4' 'x+3/4, -z+1/2, y+5/4' 'x+5/4, z+1/4, -y+1' 'x+1/2, y+1/2, z' 'x+1/2, -y+3/4, -z+1/4' '-x+5/4, -y+3/4, z+1/2' '-x+5/4, y+1/2, -z+3/4' '-y+1/2, x+3/4, z+1/4' 'y+5/4, x+3/4, -z+1/2' 'y+5/4, -x+1/2, z+3/4' '-y+1/2, -x+1/2, -z' 'y+1/2, z+1/2, x' '-y+5/4, -z+3/4, x+1/2' 'y+1/2, -z+3/4, -x+1/4' '-y+5/4, z+1/2, -x+3/4' '-z+1/2, y+3/4, x+1/4' '-z+1/2, -y+1/2, -x' 'z+5/4, -y+1/2, x+3/4' 'z+5/4, y+3/4, -x+1/2' 'z+1/2, x+1/2, y' '-z+3/4, x+1, -y+3/4' '-z+3/4, -x+3/4, y' 'z+1/2, -x+5/4, -y+3/4' '-x+1/2, -z+1/2, -y' '-x+1/2, z+5/4, y+3/4' 'x+3/4, -z+1, y+3/4' 'x+5/4, z+3/4, -y+1/2' '-x, -y, -z' '-x, y-1/4, z-1/4' 'x-3/4, y-1/4, -z-1/2' 'x-3/4, -y, z-3/4' 'y, -x-1/4, -z-1/4' '-y-3/4, -x-1/4, z-1/2' '-y-3/4, x, -z-3/4' 'y, x, z' '-y, -z, -x' 'y-3/4, z-1/4, -x-1/2' '-y, z-1/4, x-1/4' 'y-3/4, -z, x-3/4' 'z, -y-1/4, -x-1/4' 'z, y, x' '-z-3/4, y, -x-3/4' '-z-3/4, -y-1/4, x-1/2' '-z, -x, -y' 'z-1/4, -x-1/2, y-3/4' 'z-1/4, x-1/4, -y' '-z, x-3/4, y-3/4' 'x, z, y' 'x, -z-3/4, -y-3/4' '-x-1/4, z-1/2, -y-3/4' '-x-3/4, -z-1/4, y-1/2' '-x, -y+1/2, -z+1/2' '-x, y+1/4, z+1/4' 'x-3/4, y+1/4, -z' 'x-3/4, -y+1/2, z-1/4' 'y, -x+1/4, -z+1/4' '-y-3/4, -x+1/4, z' '-y-3/4, x+1/2, -z-1/4' 'y, x+1/2, z+1/2' '-y, -z+1/2, -x+1/2' 'y-3/4, z+1/4, -x' '-y, z+1/4, x+1/4' 'y-3/4, -z+1/2, x-1/4' 'z, -y+1/4, -x+1/4' 'z, y+1/2, x+1/2' '-z-3/4, y+1/2, -x-1/4' '-z-3/4, -y+1/4, x' '-z, -x+1/2, -y+1/2' 'z-1/4, -x, y-1/4' 'z-1/4, x+1/4, -y+1/2' '-z, x-1/4, y-1/4' 'x, z+1/2, y+1/2' 'x, -z-1/4, -y-1/4' '-x-1/4, z, -y-1/4' '-x-3/4, -z+1/4, y' '-x+1/2, -y, -z+1/2' '-x+1/2, y-1/4, z+1/4' 'x-1/4, y-1/4, -z' 'x-1/4, -y, z-1/4' 'y+1/2, -x-1/4, -z+1/4' '-y-1/4, -x-1/4, z' '-y-1/4, x, -z-1/4' 'y+1/2, x, z+1/2' '-y+1/2, -z, -x+1/2' 'y-1/4, z-1/4, -x' '-y+1/2, z-1/4, x+1/4' 'y-1/4, -z, x-1/4' 'z+1/2, -y-1/4, -x+1/4' 'z+1/2, y, x+1/2' '-z-1/4, y, -x-1/4' '-z-1/4, -y-1/4, x' '-z+1/2, -x, -y+1/2' 'z+1/4, -x-1/2, y-1/4' 'z+1/4, x-1/4, -y+1/2' '-z+1/2, x-3/4, y-1/4' 'x+1/2, z, y+1/2' 'x+1/2, -z-3/4, -y-1/4' '-x+1/4, z-1/2, -y-1/4' '-x-1/4, -z-1/4, y' '-x+1/2, -y+1/2, -z' '-x+1/2, y+1/4, z-1/4' 'x-1/4, y+1/4, -z-1/2' 'x-1/4, -y+1/2, z-3/4' 'y+1/2, -x+1/4, -z-1/4' '-y-1/4, -x+1/4, z-1/2' '-y-1/4, x+1/2, -z-3/4' 'y+1/2, x+1/2, z' '-y+1/2, -z+1/2, -x' 'y-1/4, z+1/4, -x-1/2' '-y+1/2, z+1/4, x-1/4' 'y-1/4, -z+1/2, x-3/4' 'z+1/2, -y+1/4, -x-1/4' 'z+1/2, y+1/2, x' '-z-1/4, y+1/2, -x-3/4' '-z-1/4, -y+1/4, x-1/2' '-z+1/2, -x+1/2, -y' 'z+1/4, -x, y-3/4' 'z+1/4, x+1/4, -y' '-z+1/2, x-1/4, y-3/4' 'x+1/2, z+1/2, y' 'x+1/2, -z-1/4, -y-3/4' '-x+1/4, z, -y-3/4' '-x-1/4, -z+1/4, y-1/2' _cell_length_a 10.4396 _cell_length_b 10.4396 _cell_length_c 10.4396 _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 0 2 2 149.98 1060.19 58.98 o 2 2 2 1134955.25 1043226.25 23846.47 o 1 1 3 164909.38 150970.80 6661.22 o 1 3 3 55902.55 47872.71 751.05 o 3 3 3 225580.45 228044.78 15217.59 o 0 0 4 634458.06 653914.75 12209.31 o 2 2 4 4309.36 3947.25 397.32 o 0 4 4 1007420.00 1077079.63 13085.86 o 2 4 4 56.51 498.48 42.77 o 4 4 4 547405.00 513576.28 12164.24 o 1 1 5 70719.16 68050.31 1647.76 o 1 3 5 93659.45 88861.55 1643.40 o 3 3 5 113819.09 112424.82 2878.64 o 1 5 5 112322.94 111967.79 3511.53 o 3 5 5 62740.19 62941.16 2248.47 o 5 5 5 33308.02 36900.40 778.48 o 0 2 6 5566.08 6940.25 116.90 o 2 2 6 661599.63 662738.19 42047.76 o 2 4 6 131.08 340.23 72.57 o 4 4 6 104.90 208.89 59.62 o 0 6 6 6235.08 6070.57 212.64 o 2 6 6 424825.81 461791.97 23076.09 o 4 6 6 4195.99 4393.72 146.33 o 6 6 6 307350.03 301380.19 11416.31 o 1 1 7 71531.57 68208.76 752.38 o 1 3 7 99089.14 98226.74 794.39 o 3 3 7 31033.09 32731.27 1004.63 o 1 5 7 55704.92 58904.40 1610.53 o 3 5 7 45101.95 45617.64 469.33 o 5 5 7 54683.82 52902.26 1957.17 o 1 7 7 34872.88 35854.75 1515.18 o 3 7 7 63823.38 66237.58 3120.89 o 5 7 7 42594.30 40877.27 687.61 o 7 7 7 20918.62 21543.69 922.06 o 0 0 8 597116.13 622740.81 14760.87 o 2 2 8 5335.56 4718.42 145.00 o 0 4 8 376410.47 383095.44 6097.09 o 2 4 8 126.40 389.57 54.91 o 4 4 8 339596.66 356482.91 10782.58 o 2 6 8 190.75 226.89 68.57 o 4 6 8 63.88 66.88 84.06 o 6 6 8 10.83 177.96 129.07 o 0 8 8 239922.61 259662.08 4276.39 o 2 8 8 373.48 400.97 131.23 o 4 8 8 230744.02 238000.53 3038.74 o 6 8 8 194.70 704.02 171.75 o 8 8 8 113593.53 97247.14 3176.59 o 1 1 9 55528.34 55857.43 741.87 o 1 3 9 61088.57 63976.70 628.38 o 3 3 9 30121.26 30685.78 504.95 o 1 5 9 38099.68 39119.96 437.08 o 3 5 9 36032.73 36567.25 397.03 o 5 5 9 42720.69 43237.16 663.34 o 1 7 9 31692.69 33400.65 540.82 o 3 7 9 43823.25 46415.52 869.80 o 5 7 9 29333.64 28063.08 680.08 o 7 7 9 17369.29 16665.77 1766.34 o 1 9 9 23918.15 24962.98 1048.25 o 3 9 9 31330.72 30451.91 628.69 o 5 9 9 18908.27 18527.45 650.04 o 7 9 9 14505.91 13275.83 1746.76 o 0 2 10 1269.26 1207.74 168.12 o 2 2 10 297951.66 300202.06 7203.38 o 2 4 10 494.16 482.71 74.14 o 4 4 10 0.29 76.65 131.96 o 0 6 10 5759.94 4797.34 228.78 o 2 6 10 220643.98 226014.86 2430.84 o 4 6 10 527.77 618.03 93.47 o 6 6 10 159493.31 150249.11 9856.31 o 2 8 10 124.64 18.10 140.88 o 4 8 10 144.13 174.01 114.53 o 6 8 10 673.72 476.42 126.13 o 0 10 10 729.48 1835.81 374.53 o 2 10 10 121787.98 129147.34 5656.86 o 4 10 10 2395.95 1814.92 327.44 o 1 1 11 32140.06 33099.19 1472.58 o 1 3 11 32031.39 32900.97 478.96 o 3 3 11 41164.82 41993.49 765.41 o 1 5 11 38742.30 40078.64 1288.47 o 3 5 11 27142.06 27410.39 523.06 o 5 5 11 18030.97 16308.52 461.44 o 1 7 11 25385.62 24812.78 874.20 o 3 7 11 18063.51 17690.95 448.48 o 5 7 11 21351.72 19921.04 836.71 o 7 7 11 17417.27 15484.63 1270.72 o 1 9 11 17626.84 19351.79 617.42 o 3 9 11 16520.38 17593.00 359.70 o 0 0 12 171020.77 168066.73 4983.79 o 2 2 12 625.32 306.35 267.63 o 0 4 12 202046.50 202415.77 2971.91 o 2 4 12 137.34 194.82 110.82 o 4 4 12 150091.36 148512.88 5014.01 o 2 6 12 20.48 204.74 108.53 o 4 6 12 106.27 231.32 133.44 o 6 6 12 555.95 405.59 266.24 o 0 8 12 115601.80 115837.84 1712.99 o 2 8 12 226.13 151.29 120.49 o 1 1 13 27264.05 26129.97 655.45 o 1 3 13 17476.04 17723.45 369.91 o 3 3 13 32711.19 32266.55 901.32 o 1 5 13 19175.33 18426.45 375.43 o 3 5 13 22848.67 21287.96 433.08 o 5 5 13 14607.76 12763.23 1125.33 o 1 7 13 20366.92 20758.94 458.16 o 0 2 14 145.21 -117.62 235.90 o 2 2 14 123420.72 120992.38 3684.74 o 2 4 14 111.37 167.37 150.24 o