# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_I _shelx_title ' con29 in Pa-3' _shelx_refln_list_code 4 _shelx_F_calc_maximum 107.17 _exptl_crystal_F_000 216.00 _reflns_d_resolution_high 0.8393 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, -y, z+1/2' '-x, y+1/2, -z+1/2' 'x+1/2, -y+1/2, -z' 'z, x, y' 'z+1/2, -x+1/2, -y' '-z+1/2, -x, y+1/2' '-z, x+1/2, -y+1/2' 'y, z, x' '-y, z+1/2, -x+1/2' 'y+1/2, -z+1/2, -x' '-y+1/2, -z, x+1/2' '-x, -y, -z' 'x-1/2, y, -z-1/2' 'x, -y-1/2, z-1/2' '-x-1/2, y-1/2, z' '-z, -x, -y' '-z-1/2, x-1/2, y' 'z-1/2, x, -y-1/2' 'z, -x-1/2, y-1/2' '-y, -z, -x' 'y, -z-1/2, x-1/2' '-y-1/2, z-1/2, x' 'y-1/2, z, -x-1/2' _cell_length_a 7.8731 _cell_length_b 7.8731 _cell_length_c 7.8731 _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 2500.69 2208.44 17.22 o 0 0 2 3811.87 3888.20 37.77 o 1 0 2 727.34 867.91 2.58 o 1 1 2 288.98 295.42 0.81 o 0 2 2 11486.18 9817.37 61.52 o 1 2 2 1436.97 1551.65 3.39 o 2 2 2 2746.75 2749.50 14.43 o 1 1 3 269.71 264.92 0.60 o 2 1 3 114.32 112.81 0.25 o 0 2 3 1712.83 1789.18 3.06 o 1 2 3 83.16 83.40 0.22 o 2 2 3 59.88 56.43 0.21 o 1 3 3 3.89 4.25 0.05 o 2 3 3 330.12 337.81 0.69 o 3 3 3 166.31 165.76 0.80 o 0 0 4 3501.20 3515.92 18.16 o 1 0 4 2994.54 3163.15 10.93 o 2 0 4 1984.72 1971.39 6.19 o 3 0 4 342.81 326.80 0.83 o 1 1 4 0.55 0.81 0.05 o 2 1 4 200.52 194.61 0.44 o 3 1 4 605.24 610.41 0.87 o 0 2 4 1923.00 1893.07 4.06 o 1 2 4 1193.06 1223.73 1.51 o 2 2 4 1823.68 1844.07 3.29 o 3 2 4 1666.97 1720.70 3.05 o 1 3 4 447.52 455.49 0.86 o 2 3 4 271.97 272.02 0.69 o 3 3 4 56.77 53.56 0.24 o 0 4 4 863.48 854.82 1.48 o 1 4 4 711.34 722.56 1.43 o 2 4 4 605.82 600.95 1.40 o 3 4 4 256.62 256.02 0.57 o 4 4 4 366.61 374.05 1.09 o 1 1 5 16.95 16.22 0.09 o 2 1 5 119.18 118.65 0.37 o 3 1 5 5.43 5.71 0.08 o 4 1 5 75.44 77.18 0.28 o 0 2 5 2.41 1.98 0.12 o 1 2 5 263.96 262.13 0.58 o 2 2 5 323.75 322.44 0.65 o 3 2 5 124.33 118.11 0.32 o 4 2 5 23.00 24.00 0.14 o 1 3 5 9.54 9.74 0.08 o 2 3 5 0.72 0.56 0.05 o 3 3 5 89.36 86.78 0.26 o 4 3 5 201.03 190.44 0.52 o 0 4 5 981.83 1000.17 3.14 o 1 4 5 556.68 555.55 1.54 o 2 4 5 41.61 41.59 0.19 o 3 4 5 316.56 311.11 0.73 o 4 4 5 178.55 179.90 0.59 o 1 5 5 24.71 24.97 0.15 o 2 5 5 33.70 31.03 0.17 o 3 5 5 161.22 165.84 0.43 o 4 5 5 119.36 116.57 0.36 o 5 5 5 205.68 202.93 0.93 o 0 0 6 806.23 789.73 2.62 o 1 0 6 1517.17 1552.98 3.54 o 2 0 6 223.62 220.93 0.94 o 3 0 6 1716.97 1766.69 2.78 o 4 0 6 243.46 244.02 0.77 o 5 0 6 89.57 91.21 0.39 o 1 1 6 124.71 123.76 0.31 o 2 1 6 41.99 40.93 0.17 o 3 1 6 314.94 313.40 0.81 o 4 1 6 151.74 149.58 0.46 o 5 1 6 552.91 556.18 1.48 o 0 2 6 244.46 240.20 0.65 o 1 2 6 1590.23 1645.33 2.47 o 2 2 6 434.75 428.66 0.93 o 3 2 6 492.64 498.12 1.18 o 4 2 6 126.50 128.14 0.32 o 5 2 6 530.79 537.03 1.34 o 1 3 6 7.10 7.55 0.09 o 2 3 6 52.10 51.84 0.20 o 3 3 6 376.43 369.55 0.87 o 4 3 6 33.75 34.97 0.21 o 5 3 6 365.31 367.68 0.92 o 0 4 6 222.68 223.16 0.95 o 1 4 6 586.53 599.19 1.69 o 2 4 6 134.76 136.61 0.45 o 3 4 6 439.39 443.98 1.12 o 4 4 6 69.76 64.54 0.27 o 5 4 6 93.79 101.14 0.38 o 1 5 6 138.00 134.89 0.52 o 2 5 6 1.04 1.55 0.13 o 3 5 6 17.65 16.98 0.16 o 4 5 6 66.74 73.51 0.30 o 5 5 6 100.98 98.89 0.38 o 0 6 6 62.75 64.12 0.41 o 1 6 6 110.33 111.65 0.46 o 2 6 6 27.79 26.91 0.22 o 3 6 6 131.53 138.60 0.55 o 4 6 6 23.15 22.50 0.21 o 1 1 7 24.85 23.88 0.12 o 2 1 7 12.34 13.60 0.11 o 3 1 7 50.91 49.65 0.21 o 4 1 7 48.41 46.47 0.23 o 5 1 7 17.20 16.92 0.19 o 6 1 7 12.94 12.52 0.18 o 0 2 7 61.65 61.27 0.35 o 1 2 7 196.75 195.42 0.53 o 2 2 7 0.01 0.10 0.05 o 3 2 7 48.42 47.72 0.22 o 4 2 7 9.57 9.64 0.14 o 5 2 7 78.21 77.18 0.37 o 1 3 7 44.86 43.61 0.19 o 2 3 7 13.48 11.24 0.12 o 3 3 7 46.32 46.27 0.25 o 4 3 7 0.25 0.43 0.12 o 5 3 7 109.70 105.93 0.41 o 0 4 7 0.46 0.53 0.13 o 1 4 7 350.08 350.94 1.09 o 2 4 7 100.97 102.55 0.41 o 3 4 7 408.20 413.46 1.31 o 4 4 7 5.98 7.69 0.14 o 1 5 7 19.43 19.02 0.18 o 2 5 7 5.20 4.74 0.15 o 3 5 7 107.14 103.11 0.39 o 0 6 7 124.40 127.83 0.88 o 1 6 7 512.62 526.14 2.19 o 0 0 8 13.31 13.77 0.26 o 1 0 8 1114.11 1162.50 3.52 o 2 0 8 82.59 80.00 0.45 o 3 0 8 478.92 488.73 1.62 o 4 0 8 0.54 0.70 0.20 o 1 1 8 22.11 20.79 0.15 o 2 1 8 4.94 4.82 0.13 o 3 1 8 241.90 238.36 0.72 o 4 1 8 0.31 0.22 0.07 o 0 2 8 80.48 78.73 0.46 o 1 2 8 752.34 777.93 2.07 o 2 2 8 1.86 1.85 0.13 o 3 2 8 610.75 629.30 2.06 o 4 2 8 14.57 13.72 0.18 o 1 3 8 53.74 54.20 0.24 o 2 3 8 6.56 5.91 0.17 o 3 3 8 101.99 102.19 0.59 o 0 4 8 0.82 0.92 0.22 o 1 4 8 390.65 402.79 1.36 o 2 4 8 13.63 13.01 0.18 o 1 1 9 46.93 46.90 0.25 o 2 1 9 0.25 0.20 0.08 o 0 2 9 2.54 2.68 0.20 o 1 2 9 56.41 55.36 0.28 o