# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_I _shelx_title ' OK065II I4/m' _shelx_refln_list_code 4 _shelx_F_calc_maximum 271.97 _exptl_crystal_F_000 447.95 _reflns_d_resolution_high 0.7627 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-y, x, z' '-x, -y, z' 'y, -x, z' 'x+1/2, y+1/2, z+1/2' '-y+1/2, x+1/2, z+1/2' '-x+1/2, -y+1/2, z+1/2' 'y+1/2, -x+1/2, z+1/2' '-x, -y, -z' 'y, -x, -z' 'x, y, -z' '-y, x, -z' '-x+1/2, -y+1/2, -z+1/2' 'y+1/2, -x+1/2, -z+1/2' 'x+1/2, y+1/2, -z+1/2' '-y+1/2, x+1/2, -z+1/2' _cell_length_a 8.9570 _cell_length_b 8.9570 _cell_length_c 3.6939 _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 0 377.84 124.94 292.37 o 0 2 0 2834.14 2424.22 277.41 o 2 2 0 3126.51 3037.47 344.26 o -1 3 0 55884.35 67642.20 1816.62 o 1 3 0 13998.94 17296.40 1663.41 o 3 3 0 11906.40 10694.42 266.48 o -2 4 0 2787.82 3402.90 139.86 o 0 4 0 5389.47 5383.16 168.74 o 2 4 0 43762.38 44919.54 4422.00 o 4 4 0 1989.23 2216.41 220.80 o -3 5 0 9648.72 10999.51 590.15 o -1 5 0 309.32 235.98 110.66 o 1 5 0 1707.75 1937.40 121.07 o 3 5 0 212.33 171.41 170.96 o 5 5 0 9863.09 8909.85 431.96 o -4 6 0 8513.42 8728.10 203.46 o -2 6 0 13306.70 14463.25 468.65 o 0 6 0 9633.17 10402.95 369.46 o 2 6 0 3996.75 4006.37 115.71 o 4 6 0 2167.44 2145.28 225.03 o 6 6 0 2415.92 2193.49 111.05 o -5 7 0 1620.09 1601.79 121.69 o -3 7 0 1133.89 1235.46 92.99 o -1 7 0 2987.21 3030.90 97.49 o 1 7 0 7224.07 7501.82 148.95 o 3 7 0 12177.18 12675.79 524.77 o 5 7 0 5843.78 5420.07 337.16 o 7 7 0 761.20 840.18 98.97 o -6 8 0 340.84 333.00 89.16 o -4 8 0 5105.89 5682.45 311.66 o -2 8 0 29.72 26.63 64.57 o 0 8 0 1992.65 2067.45 96.43 o 2 8 0 148.40 156.67 79.31 o 4 8 0 1371.93 1467.81 96.56 o 6 8 0 3626.57 3251.35 241.12 o 8 8 0 1349.88 1285.96 78.56 o -7 9 0 2018.50 1754.93 79.04 o -5 9 0 1978.05 2255.66 130.97 o -3 9 0 785.37 908.70 114.60 o -1 9 0 9186.11 9305.35 378.78 o 1 9 0 1729.47 1707.15 61.91 o 3 9 0 411.24 406.05 59.70 o 5 9 0 789.89 822.50 91.95 o 7 9 0 305.01 318.16 102.65 o -6 10 0 200.51 175.29 62.77 o -4 10 0 2207.72 2137.45 314.22 o -2 10 0 1498.70 1507.01 101.03 o 0 10 0 372.86 407.67 50.36 o 2 10 0 6560.31 6808.60 192.12 o 4 10 0 641.99 678.30 66.34 o 6 10 0 6.37 41.47 50.07 o -3 11 0 4.48 37.64 50.53 o -1 11 0 526.03 374.76 46.88 o 1 11 0 19.76 25.59 51.78 o 3 11 0 13.75 64.50 53.78 o 0 1 1 76.84 157.41 61.95 o -1 2 1 818.45 349.98 58.41 o 1 2 1 73966.51 75870.50 2400.97 o -2 3 1 807.60 969.60 56.97 o 0 3 1 1243.07 1229.63 57.67 o 2 3 1 1506.31 1262.85 57.32 o -3 4 1 24023.28 24345.91 389.94 o -1 4 1 7825.37 8016.79 115.83 o 1 4 1 7403.42 6934.32 131.75 o 3 4 1 6814.21 6925.55 112.73 o -4 5 1 1031.16 1004.34 73.20 o -2 5 1 12368.08 12426.48 254.44 o 0 5 1 31385.41 36469.60 565.67 o 2 5 1 8911.21 9716.73 234.49 o 4 5 1 6518.60 6142.17 183.33 o -5 6 1 2090.60 1998.07 122.93 o -3 6 1 790.34 962.10 75.40 o -1 6 1 1939.99 2153.70 68.31 o 1 6 1 946.57 899.66 70.78 o 3 6 1 7584.57 7410.94 209.23 o 5 6 1 4023.75 3451.36 153.13 o -6 7 1 3682.54 3538.61 302.52 o -4 7 1 3890.11 3552.28 133.38 o -2 7 1 9372.62 9504.78 178.31 o 0 7 1 1390.01 1416.16 60.07 o 2 7 1 708.34 728.80 54.87 o 4 7 1 467.24 406.74 70.33 o 6 7 1 1437.64 1177.01 111.36 o -7 8 1 1457.17 1363.53 121.17 o -5 8 1 2168.41 2318.54 199.55 o -3 8 1 3172.15 3218.11 115.60 o -1 8 1 1744.01 1825.30 63.79 o 1 8 1 11621.56 11708.35 312.88 o 3 8 1 3049.22 3224.77 94.80 o 5 8 1 738.75 768.09 54.25 o 7 8 1 1305.26 1279.49 64.57 o -6 9 1 1475.94 1492.17 92.36 o -4 9 1 17.66 42.93 44.01 o -2 9 1 1870.17 1720.88 86.41 o 0 9 1 764.96 816.87 43.35 o 2 9 1 1383.73 1494.55 46.26 o 4 9 1 5200.00 5288.23 119.31 o 6 9 1 1528.64 1376.94 90.16 o -5 10 1 56.34 118.69 53.92 o -3 10 1 4091.89 3886.03 216.32 o -1 10 1 85.83 92.77 33.47 o 1 10 1 380.51 352.52 36.32 o 3 10 1 78.83 126.58 41.94 o 5 10 1 117.59 203.79 48.73 o -2 11 1 21.13 116.46 34.53 o 0 11 1 4363.74 4266.07 188.07 o 2 11 1 279.51 367.81 36.69 o 0 0 2 73615.05 60101.48 1003.37 o 1 1 2 169.17 100.78 39.73 o 0 2 2 1111.64 824.19 44.18 o 2 2 2 1705.06 1602.10 49.69 o -1 3 2 29428.40 27321.43 324.25 o 1 3 2 5822.12 5722.83 67.68 o 3 3 2 6270.06 5604.00 58.40 o -2 4 2 1220.73 1252.52 49.11 o 0 4 2 2848.43 2623.64 52.09 o 2 4 2 23205.75 22785.68 220.17 o 4 4 2 1359.26 1459.69 48.11 o -3 5 2 5537.54 5643.92 51.91 o -1 5 2 183.31 114.76 49.26 o 1 5 2 1077.41 1165.64 50.38 o 3 5 2 89.88 109.03 48.07 o 5 5 2 6027.78 5799.62 129.27 o -4 6 2 5270.29 5327.15 126.74 o -2 6 2 8019.63 8229.70 92.44 o 0 6 2 6111.99 6584.16 50.78 o 2 6 2 2524.66 2682.27 50.82 o 4 6 2 1374.13 1394.24 40.84 o 6 6 2 1531.05 1568.86 77.88 o -5 7 2 1050.02 1037.55 47.32 o -3 7 2 809.67 830.98 43.78 o -1 7 2 1935.00 2130.49 44.71 o 1 7 2 4545.81 4842.80 52.39 o 3 7 2 7578.60 8093.74 208.22 o 5 7 2 3799.06 3816.47 174.28 o 7 7 2 518.53 378.47 48.44 o -6 8 2 242.62 199.24 47.23 o -4 8 2 3374.47 3273.60 116.88 o -2 8 2 21.18 59.66 41.49 o 0 8 2 1246.11 1294.62 42.66 o 2 8 2 92.88 120.09 41.25 o 4 8 2 934.46 1004.33 53.60 o 6 8 2 2480.64 2049.45 104.75 o -5 9 2 1419.28 1358.83 63.95 o -3 9 2 521.15 492.78 40.48 o -1 9 2 6119.98 6341.52 130.85 o 1 9 2 1130.98 1219.10 39.41 o 3 9 2 266.17 199.54 39.75 o 5 9 2 541.78 541.24 42.98 o -2 10 2 1029.78 964.74 51.34 o 0 10 2 241.60 182.64 36.28 o 2 10 2 4556.53 4211.07 157.46 o 0 1 3 70.66 113.82 39.85 o -1 2 3 567.28 537.98 36.45 o 1 2 3 22141.46 20355.56 118.82 o -2 3 3 243.70 199.37 40.52 o 0 3 3 393.94 411.04 35.34 o 2 3 3 329.23 293.58 37.93 o -3 4 3 8965.70 8592.52 127.37 o -1 4 3 2816.15 2737.52 47.29 o 1 4 3 2131.39 2141.07 42.00 o 3 4 3 2204.95 2214.27 38.38 o -4 5 3 417.80 477.66 36.40 o -2 5 3 4132.12 4296.63 40.59 o 0 5 3 10769.55 10948.21 92.31 o 2 5 3 3401.51 3481.80 34.91 o 4 5 3 2779.84 2905.88 40.49 o -5 6 3 1003.92 981.57 38.07 o -3 6 3 282.95 372.74 36.42 o -1 6 3 765.23 834.46 34.46 o 1 6 3 422.71 447.16 35.56 o 3 6 3 3290.36 3361.04 56.87 o 5 6 3 1813.80 1889.75 47.86 o -6 7 3 1831.54 1294.58 99.90 o -4 7 3 1681.02 1623.00 44.93 o -2 7 3 3966.24 4326.23 64.42 o 0 7 3 579.54 697.39 36.57 o 2 7 3 351.22 407.72 36.08 o 4 7 3 187.94 188.48 39.38 o 6 7 3 660.68 423.44 98.63 o -3 8 3 1538.36 1693.31 48.70 o -1 8 3 853.26 880.80 36.12 o 1 8 3 5091.27 5586.18 52.51 o 3 8 3 1429.32 1631.98 44.36 o 0 9 3 375.39 442.99 35.00 o 0 0 4 15105.42 14074.43 264.55 o 1 1 4 34.38 133.21 35.59 o 0 2 4 205.72 241.89 38.87 o 2 2 4 482.77 474.72 49.73 o -1 3 4 7802.54 7507.70 99.97 o 1 3 4 1186.84 1250.62 32.17 o 3 3 4 1650.73 1764.23 29.91 o -2 4 4 245.26 222.05 27.90 o 0 4 4 751.26 812.47 32.56 o 2 4 4 6094.32 6268.15 76.70 o 4 4 4 459.77 530.02 57.23 o -3 5 4 1556.99 1561.24 36.68 o -1 5 4 62.00 54.87 32.46 o 1 5 4 333.66 316.78 36.41 o 3 5 4 22.21 70.60 32.09 o -2 6 4 2410.92 2171.83 33.01 o 0 6 4 1956.92 1961.33 36.28 o 2 6 4 875.90 930.71 39.46 o