# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_I _shelx_title ' LUOBR P4/nmm' _shelx_refln_list_code 4 _shelx_F_calc_maximum 164.59 _exptl_crystal_F_000 228.00 _reflns_d_resolution_high 0.7635 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-y+1/2, x, z' '-x+1/2, -y+1/2, z' 'y, -x+1/2, z' 'x+1/2, -y, -z' 'y+1/2, x+1/2, -z' '-x, y+1/2, -z' '-y, -x, -z' '-x, -y, -z' 'y-1/2, -x, -z' 'x-1/2, y-1/2, -z' '-y, x-1/2, -z' '-x-1/2, y, z' '-y-1/2, -x-1/2, z' 'x, -y-1/2, z' 'y, x, z' _cell_length_a 3.7646 _cell_length_b 3.7646 _cell_length_c 8.3540 _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 26514.88 31155.10 977.14 o 0 2 0 26805.09 27135.64 1282.36 o 2 2 0 18359.59 18670.46 621.22 o 1 3 0 13180.11 12382.14 201.67 o 3 3 0 8105.75 7071.88 303.58 o 0 4 0 10605.98 9642.89 653.94 o 2 4 0 8484.31 7927.16 490.46 o 0 1 1 1715.58 1729.63 56.14 o 1 1 1 1892.67 1835.67 36.96 o 0 2 1 3531.77 3487.80 46.08 o 1 2 1 1500.66 1505.79 27.88 o 2 2 1 2565.46 2556.96 65.05 o 0 3 1 1260.75 1278.58 38.56 o 1 3 1 1381.70 1407.75 32.17 o 2 3 1 1103.84 1060.13 28.31 o 3 3 1 1045.33 941.80 45.31 o 0 4 1 1686.14 1659.85 87.11 o 1 4 1 997.09 994.32 40.35 o 2 4 1 1449.06 1372.07 55.95 o 0 0 2 1081.54 887.28 348.71 o 0 1 2 27089.10 25849.17 894.20 o 1 1 2 2391.64 2384.23 61.39 o 0 2 2 683.08 641.79 28.96 o 1 2 2 17608.89 17742.06 317.33 o 2 2 2 500.26 521.51 14.48 o 0 3 2 12838.52 13196.48 453.21 o 1 3 2 941.04 969.71 18.95 o 2 3 2 9877.05 9768.92 231.51 o 3 3 2 508.30 481.13 18.85 o 0 4 2 280.33 291.59 19.75 o 1 4 2 7850.56 7554.34 279.76 o 2 4 2 212.01 202.55 10.88 o 0 0 3 815.53 805.12 67.72 o 0 1 3 5038.25 5073.34 122.31 o 1 1 3 2295.38 2335.48 62.55 o 0 2 3 930.26 935.36 30.99 o 1 2 3 3533.08 3513.42 60.28 o 2 2 3 878.75 955.47 35.43 o 0 3 3 2682.08 2746.49 118.94 o 1 3 3 1471.10 1554.76 31.27 o 2 3 3 2133.90 2251.81 34.72 o 3 3 3 1169.84 1138.06 89.78 o 0 4 3 781.81 830.87 43.67 o 1 4 3 1748.94 1772.37 49.68 o 2 4 3 741.69 734.97 16.38 o 0 0 4 12704.48 12228.49 128.48 o 0 1 4 3648.92 3582.24 146.15 o 1 1 4 13961.66 13648.34 604.35 o 0 2 4 9193.71 9159.41 351.39 o 1 2 4 2430.76 2443.90 69.32 o 2 2 4 7069.38 7307.11 293.38 o 0 3 4 1743.34 1736.66 58.16 o 1 3 4 7684.89 8011.96 141.19 o 2 3 4 1295.56 1367.05 25.52 o 3 3 4 5033.88 5349.29 381.63 o 0 4 4 4607.05 4959.70 223.52 o 1 4 4 984.72 1075.75 32.23 o 2 4 4 3828.78 3779.38 95.18 o 0 0 5 4534.19 4585.06 144.85 o 0 1 5 2201.32 2068.83 74.70 o 1 1 5 5505.81 5451.27 347.28 o 0 2 5 3329.74 3464.13 127.00 o 1 2 5 1800.91 1849.33 67.27 o 2 2 5 2553.92 2670.37 97.46 o 0 3 5 1542.07 1633.01 57.33 o 1 3 5 3025.69 3102.72 80.22 o 2 3 5 1360.70 1435.97 43.01 o 3 3 5 1922.36 1973.99 117.78 o 0 4 5 1612.46 1710.83 31.81 o 1 4 5 1221.16 1299.43 25.49 o 0 0 6 4202.27 4374.57 84.32 o 0 1 6 4824.20 4369.16 183.73 o 1 1 6 2422.28 2350.65 121.78 o 0 2 6 2948.57 3005.88 98.99 o 1 2 6 3809.23 3876.50 129.13 o 2 2 6 2179.56 2231.46 77.76 o 0 3 6 3128.99 3236.51 92.50 o 1 3 6 1365.59 1346.13 42.28 o 2 3 6 2635.61 2754.31 96.80 o 0 4 6 1296.25 1293.28 37.39 o 1 4 6 2257.11 1802.94 102.66 o 0 0 7 3582.79 3626.58 193.10 o 0 1 7 3374.33 3120.26 156.74 o 1 1 7 2338.71 2153.00 76.42 o 0 2 7 2860.42 2685.89 110.92 o 1 2 7 2539.23 2459.86 68.93 o 2 2 7 2376.18 2237.32 86.00 o 0 3 7 1963.60 2034.57 43.07 o 1 3 7 1678.03 1617.89 48.30 o 2 3 7 1548.32 1599.06 50.74 o 0 0 8 1746.36 1874.87 147.31 o 0 1 8 1660.19 1664.87 72.22 o 1 1 8 1121.65 1122.90 56.24 o 0 2 8 1494.83 1347.41 45.47 o 1 2 8 1282.74 1188.65 39.19 o 2 2 8 1314.09 1254.46 69.79 o 0 3 8 1012.17 992.79 29.64 o 1 3 8 907.65 879.50 32.17 o 0 0 9 1779.18 1877.54 98.73 o 0 1 9 2949.82 2984.61 101.06 o 1 1 9 1152.33 1233.36 43.49 o 0 2 9 1369.62 1276.53 65.12 o 1 2 9 2430.29 2209.10 77.75 o 0 0 10 488.82 575.58 25.22 o 0 1 10 440.71 516.48 17.08 o 1 1 10 661.13 734.84 26.89 o 0 2 10 406.19 334.51 29.46 o