data_2239376 _cell_angle_alpha 90.000 _cell_angle_beta 99.913 _cell_angle_gamma 90.000 _cell_length_a 11.7872 _cell_length_b 5.3498 _cell_length_c 13.8817 _exptl_crystal_F_000 444.00 _reflns_d_resolution_high 0.6815 _cod_data_source_file lh5688Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 13BC002_0m in C2' _shelx_refln_list_code 4 _shelx_f_calc_maximum 165.59 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, y, -z' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z' 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 -7 0 2050.23 2084.59 116.47 o 3 -7 0 1144.37 1341.31 88.93 o 5 -7 0 493.64 556.63 56.97 o 2 -6 0 1178.22 1272.11 76.41 o 4 -6 0 1638.43 1663.46 91.22 o 6 -6 0 2083.75 1889.00 101.23 o 1 -5 0 1162.48 1270.38 54.57 o 3 -5 0 1464.75 1540.13 52.29 o 5 -5 0 1949.06 2019.50 63.73 o 7 -5 0 1474.72 1441.99 52.25 o 9 -5 0 911.18 952.88 62.70 o 11 -5 0 1509.52 1756.93 96.71 o 0 -4 0 4533.86 4764.83 150.35 o 2 -4 0 3315.11 3531.29 83.77 o 4 -4 0 2580.09 2481.21 69.89 o 6 -4 0 1976.93 1992.03 60.04 o 8 -4 0 1214.06 1315.16 47.51 o 10 -4 0 1852.85 1999.82 96.92 o 12 -4 0 1202.75 1275.67 55.45 o 1 -3 0 9069.11 9569.53 198.30 o 3 -3 0 4227.56 4262.68 133.28 o 5 -3 0 1562.89 1488.24 44.23 o 7 -3 0 6063.06 6324.01 147.32 o 9 -3 0 1019.98 1052.30 57.95 o 11 -3 0 1499.54 1525.26 56.96 o 13 -3 0 1211.48 1214.09 69.62 o 0 -2 0 476.82 471.43 24.11 o 2 -2 0 4499.70 4653.48 139.13 o 4 -2 0 6255.68 6485.52 220.02 o 6 -2 0 3025.83 3194.33 130.58 o 8 -2 0 2874.81 2892.14 253.67 o 10 -2 0 3156.86 3082.46 87.03 o 12 -2 0 1322.79 1317.13 51.85 o 14 -2 0 1672.67 1598.93 61.61 o 1 -1 0 2134.98 2209.62 69.74 o 3 -1 0 6115.29 6478.64 138.54 o 5 -1 0 9292.08 9868.53 214.23 o 7 -1 0 3288.16 3283.79 65.76 o 9 -1 0 2103.98 2115.24 121.81 o 11 -1 0 2575.87 2563.65 72.56 o 13 -1 0 1397.54 1303.51 55.00 o 15 -1 0 713.56 716.92 39.56 o 2 0 0 565.77 630.68 14.21 o 4 0 0 2040.92 2266.23 69.36 o 6 0 0 7220.06 7662.54 197.26 o 8 0 0 2136.12 2112.62 89.73 o 10 0 0 1957.14 1960.44 57.72 o 12 0 0 2813.08 2482.27 73.34 o 14 0 0 956.45 920.35 41.95 o 16 0 0 176.09 170.59 23.39 o 1 1 0 2148.16 2260.57 30.82 o 3 1 0 6159.79 6498.51 94.25 o 5 1 0 9663.50 10182.58 146.23 o 7 1 0 3398.52 3461.92 103.54 o 9 1 0 2062.28 1984.53 56.61 o 11 1 0 2452.82 2329.19 68.65 o 13 1 0 1283.37 1176.59 46.44 o 15 1 0 758.88 727.85 37.80 o 0 2 0 636.27 637.93 29.42 o 2 2 0 4420.69 4439.22 61.08 o 4 2 0 6142.28 6255.36 94.68 o 6 2 0 3033.78 3073.99 52.17 o 8 2 0 2655.15 2663.64 56.43 o 10 2 0 3315.59 3394.14 119.15 o 12 2 0 1444.12 1385.70 48.48 o 14 2 0 1599.04 1480.20 81.67 o 16 2 0 1045.14 1045.05 70.58 o 1 3 0 9056.78 9317.09 139.04 o 3 3 0 4048.35 3975.60 64.22 o 5 3 0 1453.14 1432.97 29.32 o 7 3 0 6204.84 6299.06 99.89 o 9 3 0 900.20 900.23 24.62 o 11 3 0 1553.72 1628.93 77.22 o 13 3 0 1259.57 1222.21 70.20 o 0 4 0 4501.44 4530.85 106.48 o 2 4 0 3486.61 3448.93 59.67 o 4 4 0 2635.26 2613.50 46.76 o 6 4 0 1964.73 1998.28 40.05 o 8 4 0 1269.72 1298.98 55.67 o 10 4 0 1837.55 2014.89 92.75 o 1 5 0 1082.34 1054.16 27.12 o 3 5 0 1506.34 1598.60 51.45 o 5 5 0 2021.74 1978.76 62.01 o 7 5 0 1458.83 1405.21 51.62 o 9 5 0 911.46 892.29 41.27 o 0 6 0 3201.00 3303.52 141.30 o 2 6 0 1024.57 1026.29 42.62 o 4 6 0 1599.24 1674.19 63.42 o 6 6 0 2052.53 2285.13 72.59 o 8 6 0 704.64 813.40 41.84 o 10 6 0 875.12 1030.98 69.74 o 3 7 0 1107.53 1319.75 85.95 o 5 7 0 519.88 588.49 57.95 o -5 -7 1 992.15 973.49 73.70 o -3 -7 1 1146.18 1110.29 78.99 o -1 -7 1 1089.21 1172.96 84.37 o 1 -7 1 1608.16 1760.57 105.59 o 3 -7 1 1429.55 1542.15 95.50 o 5 -7 1 777.45 859.57 68.50 o -6 -6 1 1762.21 1776.24 94.23 o -4 -6 1 905.03 903.55 61.55 o 2 -6 1 180.33 206.98 35.82 o 4 -6 1 1726.44 1671.22 92.10 o 6 -6 1 1880.70 1898.53 96.76 o 8 -6 1 714.40 786.95 60.03 o 10 -6 1 1014.79 1150.04 78.56 o -11 -5 1 1232.69 1390.17 58.51 o -9 -5 1 352.85 355.35 43.21 o -7 -5 1 1357.71 1368.93 64.67 o -5 -5 1 2234.56 2252.26 150.66 o -3 -5 1 1615.66 1558.53 68.88 o -1 -5 1 430.48 436.61 31.32 o 1 -5 1 1892.75 1957.21 78.64 o 3 -5 1 1899.85 1902.52 60.56 o 5 -5 1 2144.36 2166.73 98.92 o 7 -5 1 2096.67 2063.67 67.89 o 9 -5 1 1366.89 1372.80 79.10 o 11 -5 1 1414.55 1428.64 86.45 o -14 -4 1 730.05 697.88 60.52 o -12 -4 1 1316.66 1478.28 59.39 o -10 -4 1 2185.80 2283.08 73.91 o -8 -4 1 2566.46 2513.51 108.43 o -6 -4 1 1457.48 1454.10 47.92 o -4 -4 1 2488.40 2458.26 93.70 o -2 -4 1 4246.99 4298.20 100.30 o 0 -4 1 3174.43 3400.07 85.72 o 2 -4 1 3347.02 3464.88 69.06 o 4 -4 1 3058.68 3123.73 83.96 o 6 -4 1 959.37 943.66 42.16 o 8 -4 1 1479.30 1462.06 52.01 o 10 -4 1 2370.79 2713.70 116.53 o 12 -4 1 1002.61 1061.39 51.04 o -15 -3 1 596.45 627.97 43.67 o -13 -3 1 2186.11 2225.08 137.32 o -11 -3 1 587.34 540.64 32.02 o -9 -3 1 3734.14 3723.22 142.69 o -7 -3 1 4672.65 4664.42 109.98 o -5 -3 1 1170.46 1188.52 35.56 o -3 -3 1 10232.23 10719.95 316.85 o -1 -3 1 4952.49 5082.45 108.69 o 1 -3 1 7443.85 8218.72 172.73 o 3 -3 1 3437.21 3446.18 136.34 o 5 -3 1 2732.73 2706.46 70.59 o 7 -3 1 1502.42 1525.12 47.03 o 9 -3 1 2638.00 2590.51 114.83 o 11 -3 1 1070.84 1119.52 48.34 o 13 -3 1 943.48 992.49 48.15 o -14 -2 1 1773.61 1796.05 65.22 o -12 -2 1 988.92 1010.69 44.72 o -10 -2 1 1036.76 1072.86 41.14 o -8 -2 1 2524.57 2598.76 70.23 o -6 -2 1 2841.03 3041.10 72.88 o -4 -2 1 7477.59 7486.41 223.00 o -2 -2 1 2089.28 2033.36 65.98 o 0 -2 1 1589.12 1630.10 74.70 o 2 -2 1 2910.18 3015.99 67.97 o 4 -2 1 8598.45 8828.42 196.05 o 6 -2 1 3726.89 3741.84 91.78 o 8 -2 1 5874.84 5953.98 144.52 o 10 -2 1 2030.71 1996.80 64.10 o 12 -2 1 909.39 832.91 40.29 o 14 -2 1 1969.44 2134.01 106.37 o -15 -1 1 1073.80 1058.89 48.70 o -13 -1 1 2122.46 1954.65 64.82 o -11 -1 1 1539.90 1484.42 81.41 o -9 -1 1 2429.55 2338.48 64.81 o -7 -1 1 3717.01 3796.03 92.80 o -5 -1 1 4448.57 4668.15 84.84 o -3 -1 1 9118.26 9489.25 279.87 o -1 -1 1 11611.58 12619.33 364.32 o 1 -1 1 3237.43 3581.57 79.03 o 3 -1 1 6277.01 6578.59 137.34 o 5 -1 1 4937.28 5037.92 113.99 o 7 -1 1 4773.94 5109.77 120.66 o 9 -1 1 2520.82 2493.90 69.00 o 11 -1 1 3809.54 3539.94 144.77 o 13 -1 1 861.07 895.46 40.54 o 15 -1 1 1138.17 1066.95 106.17 o -16 0 1 399.03 398.82 35.11 o -14 0 1 849.13 838.83 39.95 o -12 0 1 1201.78 1226.00 45.80 o -10 0 1 4866.57 4446.10 108.38 o -8 0 1 2566.88 2406.88 62.92 o -6 0 1 14094.80 14826.49 299.86 o -4 0 1 721.19 669.69 20.68 o -2 0 1 19786.50 21412.81 725.29 o 2 0 1 8916.78 9520.72 157.15 o 4 0 1 15155.71 17038.56 282.24 o 6 0 1 889.10 772.38 28.72 o 8 0 1 931.04 923.93 32.39 o 10 0 1 2332.31 2221.52 63.31 o 12 0 1 1028.98 1067.51 56.59 o 14 0 1 699.24 713.90 39.81 o 16 0 1 1669.46 1784.52 67.15 o -17 1 1 795.16 926.45 64.93 o -15 1 1 1106.40 1106.95 47.46 o -13 1 1 2070.23 1839.30 61.58 o -11 1 1 1564.58 1524.29 49.88 o -9 1 1 2325.12 2328.36 63.19 o -7 1 1 3953.76 4086.15 98.84 o -5 1 1 4750.67 4854.18 84.46 o -3 1 1 9257.10 9533.32 136.18 o -1 1 1 11941.28 12762.92 161.80 o 1 1 1 3338.29 3594.43 52.37 o 3 1 1 5936.85 6261.87 92.48 o 5 1 1 5050.38 5092.34 77.20 o 7 1 1 4919.35 5323.93 99.66 o 9 1 1 2407.67 2525.70 82.63 o 11 1 1 3699.79 3463.66 122.36 o 13 1 1 781.11 815.23 43.76 o 15 1 1 1142.27 1145.03 48.52 o -16 2 1 1051.31 981.57 68.55 o -14 2 1 1728.69 1696.61 60.91 o -12 2 1 1039.96 1080.71 42.02 o -10 2 1 977.29 1004.02 37.54 o -8 2 1 2535.76 2574.99 54.02 o -6 2 1 2833.81 2919.69 50.09 o -4 2 1 7163.90 7266.36 108.51 o -2 2 1 2004.68 1945.96 29.77 o 0 2 1 1634.77 1566.08 27.46 o 2 2 1 2695.14 2726.84 44.11 o 4 2 1 8801.28 9190.98 132.52 o 6 2 1 3780.32 3852.61 62.28 o 8 2 1 5676.19 5610.75 92.76 o 10 2 1 2191.45 2148.99 59.98 o 12 2 1 934.17 926.28 37.60 o 14 2 1 1966.87 2009.23 99.03 o 16 2 1 774.54 741.53 58.17 o -15 3 1 531.25 593.32 52.40 o -13 3 1 2264.12 2379.61 106.57 o -11 3 1 645.46 680.53 31.71 o -9 3 1 3745.44 3814.37 77.55 o -7 3 1 4517.82 4472.69 75.18 o -5 3 1 1001.51 969.67 23.16 o -3 3 1 10324.87 10592.10 140.63 o -1 3 1 4782.21 4798.36 76.39 o 1 3 1 7603.11 8070.16 121.30 o 3 3 1 3458.74 3439.37 55.63 o 5 3 1 2624.53 2645.53 46.54 o 7 3 1 1351.52 1374.72 30.38 o 9 3 1 2848.36 2920.22 73.09 o 11 3 1 1127.86 1210.17 63.70 o -10 4 1 2146.20 2294.55 99.41 o -8 4 1 2753.29 2726.68 58.69 o -6 4 1 1477.36 1481.85 32.74 o -4 4 1 2612.93 2560.70 48.94 o -2 4 1 4324.01 4324.47 71.66 o 0 4 1 3129.63 3084.96 55.12 o 2 4 1 3335.82 3330.63 66.57 o 4 4 1 3115.83 3183.98 54.63 o 6 4 1 990.76 994.43 37.57 o 8 4 1 1533.71 1540.73 51.89 o 10 4 1 2187.14 2204.26 103.37 o -9 5 1 348.64 381.01 28.24 o -7 5 1 1385.35 1362.87 50.04 o -5 5 1 2197.30 2160.63 65.73 o -3 5 1 1675.79 1665.13 36.42 o -1 5 1 501.85 469.77 16.86 o 1 5 1 1763.64 1796.09 43.20 o 3 5 1 1954.09 1914.67 59.05 o 5 5 1 2095.06 2115.19 65.77 o 7 5 1 2138.06 2106.36 67.38 o 9 5 1 1353.49 1474.75 55.37 o -8 6 1 1336.23 1391.21 55.73 o -6 6 1 1789.06 1920.35 86.76 o -4 6 1 760.44 747.62 38.37 o -2 6 1 2581.02 2677.77 122.33 o 0 6 1 2934.90 3020.12 85.03 o 2 6 1 223.33 220.96 21.77 o 4 6 1 1798.41 1769.12 60.90 o 6 6 1 1781.47 1847.24 65.50 o 8 6 1 717.24 800.63 41.67 o 10 6 1 1103.75 1181.68 77.98 o 1 7 1 1596.53 1807.51 102.61 o 3 7 1 1419.46 1478.66 91.93 o 5 7 1 785.05 816.42 44.62 o 7 7 1 463.20 576.87 50.63 o -7 -7 2 1095.57 1220.28 86.64 o -5 -7 2 816.98 970.13 53.07 o -3 -7 2 1097.87 1160.30 58.38 o -1 -7 2 1316.50 1590.19 98.35 o 1 -7 2 1192.60 1219.21 87.78 o 3 -7 2 1054.35 1006.89 76.95 o 5 -7 2 661.35 687.18 62.57 o -10 -6 2 1225.29 1338.46 81.43 o -6 -6 2 1792.79 1802.14 92.93 o -2 -6 2 1835.51 1911.23 101.20 o 0 -6 2 1107.55 1120.63 73.27 o 2 -6 2 1457.58 1438.57 86.38 o 4 -6 2 1526.24 1551.85 58.67 o 6 -6 2 836.17 846.83 43.05 o 8 -6 2 1019.62 1081.09 70.61 o 10 -6 2 755.01 862.74 69.08 o -13 -5 2 1172.46 1356.97 84.61 o -11 -5 2 705.33 775.53 41.75 o -9 -5 2 416.97 403.81 39.47 o -7 -5 2 518.41 545.68 32.48 o -5 -5 2 2642.59 2653.66 107.15 o -3 -5 2 2143.51 2181.33 88.66 o -1 -5 2 2019.67 2006.15 79.53 o 1 -5 2 2386.71 2366.89 71.84 o 3 -5 2 1054.87 1101.43 43.53 o 5 -5 2 3484.45 3382.26 94.22 o 7 -5 2 1554.60 1584.66 57.54 o 9 -5 2 2499.21 2650.64 121.75 o 11 -5 2 1265.38 1442.25 87.50 o -14 -4 2 769.25 811.75 48.48 o -12 -4 2 1259.23 1265.92 53.60 o -10 -4 2 1560.75 1501.06 56.08 o -8 -4 2 2562.77 2656.03 105.78 o -6 -4 2 2554.66 2556.90 71.27 o -4 -4 2 2448.26 2397.65 91.14 o -2 -4 2 1708.18 1659.57 47.21 o 0 -4 2 4487.64 4749.03 125.93 o 2 -4 2 3395.90 3339.49 88.17 o 4 -4 2 2864.98 2846.54 76.51 o 6 -4 2 1090.05 1110.77 42.92 o 8 -4 2 2169.56 2184.01 68.94 o 10 -4 2 955.15 998.40 64.31 o 12 -4 2 1659.94 1768.15 80.92 o -15 -3 2 1279.88 1240.96 57.10 o -13 -3 2 982.19 973.88 54.31 o -11 -3 2 903.20 873.71 39.69 o -9 -3 2 8492.61 8603.55 193.66 o -7 -3 2 1456.35 1479.86 60.35 o -5 -3 2 3105.71 3296.14 107.80 o -3 -3 2 7096.38 7255.69 212.44 o -1 -3 2 2599.70 2668.54 63.85 o 1 -3 2 3941.64 4077.69 138.78 o 3 -3 2 5633.45 5775.04 137.19 o 5 -3 2 1499.79 1489.81 47.05 o 7 -3 2 1873.71 1837.99 96.20 o 9 -3 2 863.29 893.90 54.86 o 11 -3 2 904.73 886.61 60.92 o 13 -3 2 1889.90 2000.42 73.09 o -14 -2 2 1271.96 1317.35 54.45 o -12 -2 2 1152.62 1207.32 47.90 o -10 -2 2 1779.21 1704.93 54.59 o -8 -2 2 370.50 402.44 57.34 o -6 -2 2 3564.39 3606.02 104.58 o -4 -2 2 7672.47 8150.20 238.59 o -2 -2 2 6183.92 6546.34 186.37 o 0 -2 2 1611.36 1631.83 34.19 o 2 -2 2 10100.82 10535.64 228.07 o 4 -2 2 3256.05 3224.60 154.58 o 6 -2 2 3567.48 3560.35 88.92 o 8 -2 2 9008.56 8954.23 302.02 o 10 -2 2 1356.16 1328.21 71.66 o 12 -2 2 1641.89 1856.63 117.47 o 14 -2 2 626.13 587.86 36.77 o -15 -1 2 754.51 778.90 41.33 o -13 -1 2 1306.90 1253.57 49.98 o -11 -1 2 2068.35 1890.22 59.48 o -9 -1 2 1814.50 1790.24 53.42 o -7 -1 2 3836.70 3769.14 125.86 o -5 -1 2 7813.39 8511.02 143.92 o -3 -1 2 3577.19 3709.95 80.66 o -1 -1 2 1274.65 1317.57 31.95 o 1 -1 2 23167.31 24513.38 645.56 o 3 -1 2 6424.65 6617.78 138.41 o 5 -1 2 5878.96 6071.68 139.02 o 7 -1 2 4328.97 4468.22 105.72 o 9 -1 2 2513.33 2526.82 55.66 o 11 -1 2 1862.10 1842.54 59.73 o 13 -1 2 1183.28 1149.90 47.60 o 15 -1 2 1734.82 1760.56 65.84 o -16 0 2 2188.15 2267.11 84.99 o -14 0 2 554.51 546.28 31.86 o -12 0 2 1960.90 1829.78 59.62 o -10 0 2 4592.26 4052.26 100.44 o -8 0 2 7032.91 7286.21 159.08 o -6 0 2 3697.16 3576.49 82.45 o -4 0 2 3589.18 3624.02 79.40 o -2 0 2 27420.41 28439.12 472.95 o 0 0 2 5344.12 5650.23 239.70 o 2 0 2 3115.62 3067.16 53.99 o 4 0 2 5430.93 5622.24 97.90 o 6 0 2 3514.76 3671.52 69.35 o 8 0 2 332.54 350.40 20.74 o 10 0 2 2121.80 2002.36 58.99 o 12 0 2 1363.99 1340.96 48.49 o 14 0 2 1303.58 1346.34 52.83 o 16 0 2 429.16 436.47 54.70 o -17 1 2 1079.66 1202.77 76.14 o -15 1 2 721.04 704.26 37.36 o -13 1 2 1316.51 1319.61 48.88 o -11 1 2 2145.31 1910.26 65.91 o -9 1 2 1824.81 1772.14 52.18 o -7 1 2 3870.59 3873.62 87.18 o -5 1 2 8193.63 8357.82 170.56 o -3 1 2 3755.60 3793.47 57.84 o -1 1 2 1356.53 1379.05 27.00 o 1 1 2 22952.97 24194.09 396.52 o 3 1 2 5973.06 6226.58 127.01 o 5 1 2 6116.79 6328.37 93.62 o 7 1 2 4164.04 4389.66 70.79 o 9 1 2 2446.05 2453.94 53.29 o 11 1 2 1808.74 1820.50 56.28 o 13 1 2 1144.60 1115.52 44.42 o 15 1 2 1701.18 1703.91 91.91 o -16 2 2 1260.21 1274.18 80.08 o -14 2 2 1283.67 1265.42 51.11 o -12 2 2 1202.69 1174.68 45.22 o -10 2 2 1671.21 1589.65 51.57 o -8 2 2 284.22 300.56 13.43 o -6 2 2 3570.23 3439.68 67.11 o -4 2 2 7614.69 7806.55 104.95 o -2 2 2 5949.61 6194.86 83.91 o 0 2 2 1844.72 1802.50 33.30 o 2 2 2 10068.57 10744.73 156.07 o 4 2 2 3388.71 3360.60 52.82 o 6 2 2 3466.88 3623.78 59.16 o 8 2 2 9164.51 9198.68 138.30 o 10 2 2 1423.92 1412.37 56.67 o 12 2 2 1599.15 1527.66 79.51 o 14 2 2 640.11 666.88 50.02 o -15 3 2 1271.69 1371.57 80.85 o -13 3 2 916.01 908.75 41.68 o -11 3 2 845.73 843.28 36.64 o -9 3 2 8664.37 8620.50 156.47 o -7 3 2 1367.61 1347.49 30.39 o -5 3 2 2966.56 2990.85 47.19 o -3 3 2 6906.40 6887.94 95.21 o -1 3 2 2615.50 2709.21 45.94 o 1 3 2 3982.61 4009.71 72.96 o 3 3 2 5886.17 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