data_2241393 _cell_angle_alpha 90.000 _cell_angle_beta 94.701 _cell_angle_gamma 90.000 _cell_length_a 7.2792 _cell_length_b 37.7252 _cell_length_c 11.3443 _exptl_crystal_F_000 1480.00 _reflns_d_resolution_high 0.8301 _cod_data_source_file su5246Isup2.hkl _cod_data_source_block I _shelx_title ' SH060 in space group C 1 c 1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 473.83 _shelx_f_squared_multiplier 1.000 loop_ _space_group_symop_operation_xyz 'x, y, z' 'x, -y, z+1/2' 'x+1/2, y+1/2, z' 'x+1/2, -y+1/2, z+1/2' 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 -13 3432.62 3271.63 280.88 o 1 1 -13 693.09 795.51 56.25 o 3 1 -13 1934.04 2012.44 105.78 o 0 2 -13 1758.51 1846.57 69.75 o 2 2 -13 580.68 604.72 58.66 o -1 3 -13 1012.87 989.23 71.81 o 1 3 -13 1554.76 1659.46 79.14 o 3 3 -13 286.16 272.39 49.17 o 0 4 -13 2242.97 2343.18 84.81 o 2 4 -13 323.93 341.07 45.82 o -1 5 -13 1790.35 1590.95 133.46 o 1 5 -13 5930.12 6545.15 191.75 o 3 5 -13 3060.67 3233.42 146.18 o 0 6 -13 2757.08 2866.78 107.09 o 2 6 -13 79.94 81.11 32.33 o -1 7 -13 3258.50 2997.32 236.99 o 1 7 -13 5371.88 5877.65 178.01 o 3 7 -13 6967.50 7358.73 224.88 o 0 8 -13 1.93 3.77 15.19 o 2 8 -13 903.69 988.50 69.31 o -1 9 -13 2463.82 2593.15 184.44 o 1 9 -13 4144.10 4329.48 129.93 o 0 10 -13 1456.06 1621.32 67.08 o 2 10 -13 356.43 409.46 55.67 o 1 11 -13 1342.46 1374.15 68.90 o 0 12 -13 1894.13 1800.92 107.56 o 2 12 -13 1269.77 1333.56 70.94 o 1 13 -13 846.16 791.92 52.20 o -2 0 -12 1949.28 1818.60 224.88 o 0 0 -12 4146.36 4140.06 164.78 o 2 0 -12 2129.58 2289.23 133.53 o 4 0 -12 4002.48 4135.23 330.81 o -3 1 -12 259.42 252.53 26.09 o -1 1 -12 1323.89 1228.73 76.52 o 1 1 -12 836.40 932.95 48.36 o 3 1 -12 827.39 921.50 82.80 o -2 2 -12 3562.13 3389.60 288.76 o 0 2 -12 3029.05 3125.77 91.34 o 2 2 -12 1946.47 1958.29 89.75 o 4 2 -12 1714.42 1821.93 99.07 o -3 3 -12 19.66 15.92 25.92 o -1 3 -12 2678.44 2711.85 166.81 o 1 3 -12 6148.16 6701.60 204.05 o 3 3 -12 3477.15 3679.79 124.20 o -2 4 -12 3254.41 2846.11 286.51 o 0 4 -12 3515.38 3703.72 113.84 o 2 4 -12 1012.00 1121.00 71.76 o 4 4 -12 877.91 933.63 72.26 o -3 5 -12 585.98 580.51 46.58 o -1 5 -12 1570.05 1495.82 92.80 o 1 5 -12 6187.61 6490.74 165.25 o 3 5 -12 2382.39 2637.04 139.88 o -2 6 -12 3938.32 3721.45 271.07 o 0 6 -12 1533.70 1669.36 62.22 o 2 6 -12 2137.25 2222.88 90.25 o 4 6 -12 3537.91 3715.79 164.79 o -3 7 -12 83.82 65.53 21.74 o -1 7 -12 2391.23 2128.28 156.77 o 1 7 -12 2077.98 2197.25 101.22 o 3 7 -12 29.31 49.11 29.26 o -2 8 -12 4494.69 4747.40 284.54 o 0 8 -12 667.34 709.95 49.11 o 2 8 -12 3813.86 4024.85 149.02 o 4 8 -12 4211.52 4464.48 229.38 o -3 9 -12 931.74 873.17 63.18 o -1 9 -12 938.34 854.25 66.94 o 1 9 -12 1710.77 1783.16 65.17 o 3 9 -12 339.20 392.98 44.46 o -2 10 -12 883.25 884.37 75.37 o 0 10 -12 1591.49 1540.18 55.52 o 2 10 -12 3141.28 3230.85 105.32 o 4 10 -12 1900.74 1955.02 115.02 o -1 11 -12 4989.48 4570.84 312.05 o 1 11 -12 1597.13 1609.48 74.10 o 3 11 -12 1963.62 1950.67 122.09 o -2 12 -12 365.14 424.57 55.39 o 0 12 -12 3669.56 3482.20 134.13 o 2 12 -12 1292.04 1357.00 79.54 o 4 12 -12 462.05 469.55 65.21 o -1 13 -12 3419.40 3706.72 163.10 o 1 13 -12 3963.85 4024.77 124.81 o 3 13 -12 1414.21 1544.33 78.42 o -2 14 -12 334.91 335.03 44.79 o 0 14 -12 3181.13 3195.39 97.44 o 2 14 -12 839.23 835.84 62.80 o -1 15 -12 1459.23 1449.61 87.05 o 1 15 -12 3686.13 3723.38 113.13 o 3 15 -12 427.77 394.01 59.99 o -2 16 -12 165.36 157.46 28.74 o 0 16 -12 877.31 820.54 43.85 o 2 16 -12 5275.12 5541.86 154.53 o -1 17 -12 1408.12 1357.62 81.21 o 1 17 -12 138.75 159.43 26.90 o 3 17 -12 1652.20 1739.19 95.24 o 0 18 -12 483.06 479.15 46.45 o 2 18 -12 2206.83 2331.43 106.70 o -1 19 -12 525.63 493.91 57.21 o 1 19 -12 313.97 294.48 39.73 o 0 20 -12 160.59 147.64 47.46 o 2 20 -12 188.22 227.30 36.02 o 1 21 -12 1571.06 1692.43 70.87 o -3 1 -11 3999.74 4057.27 165.56 o -1 1 -11 8775.57 8701.24 433.27 o 1 1 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1025.29 1024.31 87.39 o -2 14 -11 2917.17 2951.32 132.62 o 0 14 -11 5637.79 5760.32 159.86 o 2 14 -11 552.59 630.03 44.77 o 4 14 -11 263.22 288.82 56.75 o -3 15 -11 1371.50 1242.39 67.60 o -1 15 -11 2726.84 2776.50 133.63 o 1 15 -11 6990.54 7434.22 185.52 o 3 15 -11 4232.88 4588.61 179.51 o -2 16 -11 6427.84 6744.36 285.68 o 0 16 -11 3241.29 3090.94 81.95 o 2 16 -11 71.46 70.69 28.76 o 4 16 -11 1190.19 1232.92 75.73 o -3 17 -11 1731.99 1560.11 90.44 o -1 17 -11 1425.10 1390.00 72.89 o 1 17 -11 4577.74 4892.23 139.01 o 3 17 -11 3351.29 3510.67 138.04 o -2 18 -11 3710.08 3788.92 249.14 o 0 18 -11 5435.96 5667.44 154.23 o 2 18 -11 4086.37 4432.31 162.33 o 4 18 -11 1646.81 1732.66 114.56 o -3 19 -11 1274.27 1175.30 160.03 o -1 19 -11 2773.44 2796.06 224.24 o 1 19 -11 142.38 140.10 33.02 o 3 19 -11 512.97 558.78 77.90 o -2 20 -11 3313.28 3240.72 310.49 o 0 20 -11 7926.33 8048.26 221.48 o 2 20 -11 6227.87 6613.76 206.83 o 4 20 -11 1676.05 1869.84 111.30 o -1 21 -11 1147.93 1154.45 80.97 o 1 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49.73 o -1 3 -10 1662.07 1670.96 46.34 o 1 3 -10 7653.93 8227.63 189.01 o 3 3 -10 2246.98 2234.24 83.16 o 5 3 -10 88.03 73.44 37.46 o -4 4 -10 322.51 407.61 87.02 o -2 4 -10 1399.83 1454.49 95.14 o 0 4 -10 2662.85 2619.00 73.21 o 2 4 -10 427.38 415.75 33.94 o 4 4 -10 1538.42 1618.76 99.00 o 6 4 -10 1291.87 1317.05 122.07 o -3 5 -10 467.52 499.96 30.23 o -1 5 -10 3948.35 4118.96 184.80 o 1 5 -10 1459.47 1521.81 61.09 o 3 5 -10 3881.29 4034.58 172.54 o 5 5 -10 1376.31 1438.70 84.85 o -4 6 -10 327.07 326.82 49.88 o -2 6 -10 573.63 483.92 42.11 o 0 6 -10 1219.35 1252.61 46.40 o 2 6 -10 756.72 774.48 44.89 o 4 6 -10 1109.54 1182.09 88.77 o 6 6 -10 1323.36 1315.34 125.38 o -3 7 -10 1536.40 1606.62 73.95 o -1 7 -10 940.25 1003.57 38.85 o 1 7 -10 2210.93 2290.50 82.92 o 3 7 -10 4169.48 4270.07 159.51 o 5 7 -10 1369.66 1432.18 92.94 o -4 8 -10 978.91 963.51 73.23 o -2 8 -10 1747.14 1788.38 66.41 o 0 8 -10 27.59 41.07 17.34 o 2 8 -10 1884.71 1958.86 80.30 o 4 8 -10 372.96 372.76 54.61 o 6 8 -10 669.12 753.59 96.84 o -3 9 -10 69.69 66.08 27.54 o -1 9 -10 957.26 849.92 50.02 o 1 9 -10 3047.20 3104.28 93.84 o 3 9 -10 2459.35 2551.02 104.70 o 5 9 -10 424.92 485.26 71.16 o -4 10 -10 518.90 486.11 50.40 o -2 10 -10 248.71 214.25 16.16 o 0 10 -10 140.91 195.51 38.39 o 2 10 -10 2073.22 1857.56 192.73 o 4 10 -10 2042.67 2001.47 95.96 o 6 10 -10 304.47 283.89 61.10 o -3 11 -10 1518.30 1493.89 73.56 o -1 11 -10 1995.80 1833.65 120.81 o 1 11 -10 349.88 431.94 32.95 o 3 11 -10 1735.51 1787.25 75.61 o 5 11 -10 265.93 300.16 66.02 o -4 12 -10 2520.15 2271.50 121.09 o -2 12 -10 3527.07 3745.10 180.12 o 0 12 -10 851.93 867.04 40.36 o 2 12 -10 1448.34 1436.58 81.16 o 4 12 -10 2772.15 2922.68 119.87 o 6 12 -10 1491.23 1549.80 102.74 o -3 13 -10 212.60 222.24 29.71 o -1 13 -10 902.43 831.40 45.73 o 1 13 -10 751.64 771.89 37.27 o 3 13 -10 39.92 39.78 27.00 o 5 13 -10 1641.88 1707.24 101.27 o -4 14 -10 4644.50 4028.87 191.86 o -2 14 -10 4463.51 4701.59 141.08 o 0 14 -10 1430.28 1467.80 55.67 o 2 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