# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_I _shelx_title ' sad in P4/mbm' _shelx_refln_list_code 4 _shelx_F_calc_maximum 156.34 _exptl_crystal_F_000 232.00 _reflns_d_resolution_high 0.7587 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, z' '-y, x, z' 'y, -x, z' '-x+1/2, y+1/2, -z' 'x+1/2, -y+1/2, -z' 'y+1/2, x+1/2, -z' '-y+1/2, -x+1/2, -z' '-x, -y, -z' 'x, y, -z' 'y, -x, -z' '-y, x, -z' 'x-1/2, -y-1/2, z' '-x-1/2, y-1/2, z' '-y-1/2, -x-1/2, z' 'y-1/2, x-1/2, z' _cell_length_a 7.1577 _cell_length_b 7.1577 _cell_length_c 3.9166 _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 2715.38 2570.30 26.83 o 0 2 0 375.78 306.44 12.54 o 1 2 0 720.38 785.17 11.82 o 2 2 0 1295.57 1411.81 24.62 o 1 3 0 8018.42 7972.24 49.25 o 2 3 0 4584.70 4505.52 36.65 o 3 3 0 5134.76 5051.28 60.11 o 0 4 0 7347.24 6949.12 74.60 o 1 4 0 1534.24 1447.38 20.10 o 2 4 0 570.52 628.10 15.77 o 3 4 0 25.01 28.44 7.76 o 4 4 0 6439.65 6185.38 73.63 o 1 5 0 1262.62 1314.91 26.41 o 2 5 0 646.61 712.48 23.37 o 3 5 0 12.29 12.38 9.58 o 4 5 0 504.91 530.95 25.74 o 5 5 0 711.81 680.30 58.31 o 0 6 0 1972.15 1978.30 49.10 o 1 6 0 2461.82 2466.33 43.68 o 2 6 0 41.55 58.38 12.36 o 3 6 0 1456.14 1486.51 39.88 o 4 6 0 0.17 3.77 13.24 o 5 6 0 1355.98 1309.16 50.12 o 6 6 0 732.43 733.58 71.50 o 1 7 0 361.62 355.14 24.44 o 2 7 0 3098.72 3119.23 72.55 o 3 7 0 1392.88 1220.63 45.20 o 4 7 0 487.72 454.52 30.35 o 5 7 0 500.50 497.81 37.64 o 6 7 0 380.57 363.16 75.46 o 0 8 0 1082.15 1138.60 80.43 o 1 8 0 188.88 210.78 29.69 o 2 8 0 287.89 302.48 33.25 o 3 8 0 10.48 33.99 21.53 o 4 8 0 522.41 645.68 47.95 o 5 8 0 81.92 -36.81 71.71 o 1 9 0 5.89 15.13 68.48 o 2 9 0 922.10 788.27 247.60 o 0 0 1 3605.68 4572.09 89.73 o 1 1 1 393.95 355.52 8.55 o 0 2 1 2674.64 2730.08 25.11 o 1 2 1 12504.50 12176.22 48.05 o 2 2 1 2.47 -3.74 4.08 o 1 3 1 1282.72 1333.46 14.16 o 2 3 1 2865.89 2737.04 21.03 o 3 3 1 343.35 401.13 15.29 o 0 4 1 2405.08 2200.97 28.15 o 1 4 1 1370.32 1340.37 16.36 o 2 4 1 21.42 38.91 5.47 o 3 4 1 11.47 12.40 5.51 o 4 4 1 4863.80 4644.68 56.05 o 1 5 1 3299.03 3326.87 30.11 o 2 5 1 4592.77 4458.03 36.64 o 3 5 1 1708.01 1624.68 25.82 o 4 5 1 438.80 476.03 18.22 o 5 5 1 14.73 18.35 14.59 o 0 6 1 403.64 442.77 23.61 o 1 6 1 1172.98 1174.15 25.62 o 2 6 1 757.69 803.64 22.85 o 3 6 1 1328.86 1357.25 29.05 o 4 6 1 292.21 288.18 17.50 o 5 6 1 635.91 673.07 29.74 o 6 6 1 198.21 225.79 34.78 o 1 7 1 172.72 173.50 14.82 o 2 7 1 146.97 169.16 14.99 o 3 7 1 602.38 576.73 28.79 o 4 7 1 401.23 418.42 23.56 o 5 7 1 906.61 855.05 35.82 o 0 8 1 4376.25 4281.14 118.45 o 1 8 1 187.32 201.86 19.59 o 2 8 1 3.81 20.64 14.24 o 3 8 1 2.84 2.51 14.91 o 4 8 1 1165.78 1105.97 48.25 o 1 9 1 347.29 379.79 96.02 o 2 9 1 308.30 299.31 60.10 o 0 0 2 24441.57 24530.99 241.79 o 1 1 2 1513.12 1457.59 20.15 o 0 2 2 186.96 180.64 9.77 o 1 2 2 528.60 568.53 12.19 o 2 2 2 736.23 795.45 19.76 o 1 3 2 4895.62 4780.34 33.38 o 2 3 2 2964.73 2781.66 30.84 o 3 3 2 3383.37 3264.58 42.98 o 0 4 2 4878.30 4627.24 52.64 o 1 4 2 964.15 986.72 21.59 o 2 4 2 357.22 408.42 14.35 o 3 4 2 16.92 22.41 7.07 o 4 4 2 4455.78 4136.52 64.63 o 1 5 2 842.15 847.23 20.99 o 2 5 2 450.34 498.13 17.40 o 3 5 2 8.01 0.83 7.96 o 4 5 2 377.83 389.46 19.42 o 5 5 2 556.03 567.29 33.91 o 0 6 2 1390.46 1393.34 56.60 o 1 6 2 1760.35 1755.63 34.97 o 2 6 2 38.54 42.12 10.77 o 3 6 2 1058.20 1078.37 30.13 o 4 6 2 0.81 29.88 14.12 o 5 6 2 1028.39 1086.38 36.24 o 6 6 2 578.52 491.20 122.43 o 1 7 2 281.95 342.50 20.80 o 2 7 2 2347.48 2401.57 46.74 o 3 7 2 1026.51 1042.01 35.65 o 4 7 2 396.16 380.71 27.47 o 5 7 2 365.75 301.14 105.83 o 0 8 2 764.32 811.81 46.25 o 1 8 2 153.94 154.71 20.17 o 2 8 2 218.14 177.15 26.45 o 3 8 2 8.51 17.40 40.47 o 0 0 3 1599.19 1633.50 46.36 o 1 1 3 206.35 230.40 14.21 o 0 2 3 955.83 1002.10 27.51 o 1 2 3 5048.67 4968.30 39.95 o 2 2 3 1.96 4.00 7.84 o 1 3 3 564.51 568.35 18.17 o 2 3 3 1331.44 1294.47 29.97 o 3 3 3 139.38 165.98 17.29 o 0 4 3 1213.22 1220.36 38.71 o 1 4 3 638.76 672.88 21.02 o 2 4 3 5.38 14.70 8.51 o 3 4 3 6.02 9.37 9.72 o 4 4 3 2435.33 2288.99 56.33 o 1 5 3 1605.78 1643.09 37.31 o 2 5 3 2397.76 2356.31 42.54 o 3 5 3 989.04 1040.22 32.14 o 4 5 3 267.36 288.63 19.57 o 5 5 3 9.28 16.02 22.62 o 0 6 3 273.53 307.41 27.43 o 1 6 3 611.67 645.62 24.86 o 2 6 3 407.56 443.62 21.66 o 3 6 3 730.89 750.69 28.77 o 4 6 3 160.91 144.12 27.11 o 1 7 3 107.71 127.30 24.83 o 2 7 3 64.57 79.66 31.35 o 3 7 3 313.11 478.35 136.46 o 0 0 4 7568.49 7547.61 268.12 o 1 1 4 550.59 606.74 28.01 o 0 2 4 82.69 103.65 16.32 o 1 2 4 178.82 194.36 14.69 o 2 2 4 229.00 246.27 23.16 o 1 3 4 1685.43 1559.88 48.44 o 2 3 4 1092.20 1051.29 32.21 o 3 3 4 1470.45 1394.74 53.16 o 0 4 4 1959.38 1984.35 81.06 o 1 4 4 410.30 402.28 22.65 o 2 4 4 122.60 125.80 15.75 o 3 4 4 7.79 14.72 15.18 o 4 4 4 1792.16 1520.05 145.25 o 1 5 4 283.60 250.06 21.96 o 2 5 4 154.35 146.68 24.51 o 3 5 4 6.19 69.37 73.12 o 0 0 5 333.39 359.75 60.91 o 1 1 5 70.65 32.09 82.86 o 0 2 5 293.26 193.63 156.87 o