data_2240324 _cell_angle_alpha 100.974 _cell_angle_beta 90.769 _cell_angle_gamma 100.062 _cell_length_a 6.6750 _cell_length_b 9.4166 _cell_length_c 11.2673 _exptl_crystal_F_000 380.00 _reflns_d_resolution_high 0.7702 _[local]_cod_data_source_file lh57434sup5.hkl _[local]_cod_data_source_block 4 _shelx_title ' proc1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 259.23 _shelx_f_squared_multiplier 1.000 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, -y, -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 0 0 337.29 346.31 22.96 o 2 0 0 528.73 532.44 11.37 o 3 0 0 947.36 987.04 15.47 o 4 0 0 2645.00 2645.28 92.26 o 5 0 0 1891.68 1803.25 102.16 o 6 0 0 1249.90 1032.55 55.00 o 7 0 0 529.26 494.08 31.68 o -8 1 0 464.71 454.03 34.36 o -7 1 0 372.39 328.37 24.55 o -5 1 0 23.70 35.54 10.98 o -4 1 0 1606.18 1677.33 25.47 o -3 1 0 6535.79 6914.58 77.32 o -2 1 0 5856.36 6146.00 41.85 o -1 1 0 1851.74 1973.04 27.37 o 0 1 0 66.36 48.76 31.62 o 1 1 0 7928.17 8572.08 172.96 o 2 1 0 12843.81 13721.56 137.45 o 3 1 0 3421.72 3382.27 43.28 o 4 1 0 624.90 570.33 32.36 o 5 1 0 4.32 8.88 9.41 o 6 1 0 157.97 161.06 14.51 o 7 1 0 1128.19 1144.25 102.43 o 8 1 0 861.22 881.82 37.88 o -8 2 0 408.33 446.34 17.78 o -7 2 0 771.99 699.75 39.26 o -5 2 0 762.96 732.20 27.70 o -4 2 0 126.10 114.14 7.21 o -3 2 0 177.09 168.36 6.25 o -2 2 0 1410.22 1371.36 19.69 o -1 2 0 11807.72 10549.74 118.64 o 0 2 0 1569.18 1590.40 33.71 o 1 2 0 885.36 882.41 16.79 o 2 2 0 343.41 425.75 9.71 o 3 2 0 24.02 14.17 4.90 o 4 2 0 2257.93 2261.61 120.40 o 5 2 0 2109.63 1858.03 71.18 o 6 2 0 904.68 846.27 22.33 o 7 2 0 0.22 -2.21 11.08 o 8 2 0 131.19 121.79 22.17 o -8 3 0 453.31 423.64 24.15 o -7 3 0 125.73 110.25 16.67 o -6 3 0 1932.97 1855.09 73.47 o -5 3 0 99.44 103.58 8.50 o -4 3 0 2774.64 2636.70 42.64 o -3 3 0 2812.33 2695.77 43.35 o -2 3 0 978.89 946.23 25.50 o -1 3 0 72.91 36.00 39.72 o 0 3 0 1992.18 2015.93 28.14 o 1 3 0 5352.68 5600.94 43.50 o 2 3 0 1795.61 1727.48 25.52 o 3 3 0 1415.83 1410.55 33.94 o 4 3 0 39.11 42.33 8.88 o 5 3 0 492.34 456.12 26.08 o 6 3 0 517.41 510.12 39.92 o 7 3 0 645.08 801.62 54.51 o -8 4 0 96.76 224.73 72.12 o -7 4 0 656.82 593.48 27.28 o -6 4 0 1654.39 1626.61 46.49 o -5 4 0 861.14 843.48 27.11 o -4 4 0 31.86 28.38 4.51 o -3 4 0 2064.75 2050.54 31.71 o 0 4 0 2120.54 2089.16 29.69 o 1 4 0 44.31 62.45 5.41 o 2 4 0 1254.38 1277.48 31.74 o 3 4 0 1445.38 1500.07 32.86 o 4 4 0 2194.48 2181.03 48.77 o 5 4 0 1308.85 1292.84 29.99 o 6 4 0 8.98 5.13 11.60 o 7 4 0 78.97 78.60 18.06 o -8 5 0 262.74 273.06 18.90 o -7 5 0 51.54 49.07 9.97 o -6 5 0 2.19 3.66 12.54 o -5 5 0 2310.92 2266.48 48.16 o -4 5 0 2097.86 2020.07 44.77 o -3 5 0 5828.30 5622.31 112.00 o -2 5 0 150.79 168.81 14.63 o -1 5 0 1172.50 1190.14 25.20 o 0 5 0 3678.95 3728.07 66.31 o 1 5 0 3891.32 3841.34 57.12 o 2 5 0 1582.56 1604.06 25.62 o 3 5 0 301.45 299.83 11.11 o 4 5 0 283.45 297.01 22.58 o 5 5 0 104.75 124.51 65.07 o 6 5 0 1236.81 1202.31 31.27 o 7 5 0 491.42 472.89 25.12 o -7 6 0 705.64 677.83 42.12 o -6 6 0 569.82 541.97 23.31 o -5 6 0 38.64 41.31 6.66 o -4 6 0 261.69 243.23 14.24 o -3 6 0 2043.15 1975.01 56.44 o -2 6 0 2698.47 2573.41 66.90 o -1 6 0 2380.15 2387.15 64.87 o 0 6 0 173.95 192.27 7.32 o 1 6 0 293.94 304.67 11.43 o 2 6 0 1218.79 1237.61 88.32 o 3 6 0 1387.08 1355.72 39.31 o 4 6 0 1123.42 1129.91 25.18 o 5 6 0 242.54 249.00 9.45 o 6 6 0 2.53 3.40 12.20 o -7 7 0 499.52 471.41 30.83 o -6 7 0 609.93 544.91 24.73 o -5 7 0 585.37 526.51 45.21 o -4 7 0 1003.43 947.00 43.90 o -3 7 0 0.30 0.00 10.98 o -2 7 0 255.84 265.49 18.29 o -1 7 0 2539.79 2591.22 49.26 o 0 7 0 2032.16 2035.49 34.15 o 1 7 0 1321.25 1360.80 23.43 o 2 7 0 165.86 170.61 8.55 o 3 7 0 6.17 8.88 8.26 o 4 7 0 958.91 943.27 25.82 o 5 7 0 389.14 377.49 18.52 o -7 8 0 87.00 86.76 18.29 o -6 8 0 0.26 -8.36 14.11 o -5 8 0 102.87 100.34 15.16 o -4 8 0 811.86 787.08 40.24 o -3 8 0 1048.33 993.51 41.29 o -2 8 0 1311.75 1309.70 52.26 o -1 8 0 1173.07 1201.75 32.89 o 0 8 0 935.17 961.42 19.45 o 1 8 0 1346.99 1387.47 28.47 o 2 8 0 1845.28 1886.63 35.32 o 3 8 0 471.07 465.15 12.59 o 4 8 0 49.82 47.01 8.49 o 5 8 0 0.47 -2.33 8.73 o -6 9 0 121.03 105.57 23.52 o -5 9 0 617.32 579.07 32.93 o -4 9 0 182.05 165.15 22.47 o -3 9 0 21.36 21.43 17.77 o -2 9 0 578.92 583.61 25.09 o -1 9 0 1724.18 1744.74 31.35 o 0 9 0 983.41 1006.29 20.63 o 1 9 0 204.75 218.17 9.65 o 2 9 0 41.96 38.43 11.90 o 3 9 0 1227.63 1228.17 29.91 o 4 9 0 218.04 245.41 12.52 o -6 10 0 4.54 6.27 17.25 o -5 10 0 92.70 77.87 17.25 o -4 10 0 613.84 575.41 37.11 o -3 10 0 613.52 604.68 39.20 o -2 10 0 274.42 277.16 15.31 o -1 10 0 16.39 12.44 9.66 o 0 10 0 241.58 241.42 9.08 o 1 10 0 630.32 646.36 19.22 o 2 10 0 32.39 36.90 11.01 o 3 10 0 761.21 768.39 16.98 o -4 11 0 7.51 13.59 17.25 o -3 11 0 137.31 124.39 19.34 o -2 11 0 481.20 490.81 20.61 o -1 11 0 396.27 430.27 16.15 o 0 11 0 210.70 213.91 15.08 o 1 11 0 3.05 -3.80 8.83 o 1 -12 1 63.94 50.15 11.67 o 2 -12 1 39.57 46.36 12.92 o -2 -11 1 259.68 256.09 16.42 o -1 -11 1 2.04 0.80 12.55 o 0 -11 1 225.24 224.85 23.00 o 1 -11 1 781.13 786.12 31.56 o 2 -11 1 1493.38 1486.05 50.26 o 3 -11 1 8.18 0.52 16.20 o 4 -11 1 27.18 37.63 23.52 o -3 -10 1 87.52 85.01 11.97 o -2 -10 1 1056.25 1053.21 29.05 o -1 -10 1 1024.82 1080.92 37.19 o 0 -10 1 310.15 329.91 9.78 o 1 -10 1 55.80 49.07 10.27 o 2 -10 1 52.35 50.90 11.44 o 3 -10 1 1174.11 1092.29 53.83 o 4 -10 1 607.44 599.45 38.15 o 5 -10 1 434.66 409.22 27.18 o 6 -10 1 12.34 1.57 16.20 o -4 -9 1 551.31 526.36 21.34 o -3 -9 1 2.13 2.42 12.28 o -2 -9 1 993.40 1014.83 24.86 o -1 -9 1 249.26 257.07 10.19 o 0 -9 1 767.93 809.08 18.10 o 1 -9 1 1206.67 1220.16 32.56 o 2 -9 1 974.75 951.13 32.14 o 3 -9 1 95.97 84.67 15.16 o 4 -9 1 3.02 -4.70 18.81 o 5 -9 1 142.79 113.93 16.20 o 6 -9 1 1122.39 1017.55 54.35 o -5 -8 1 0.20 24.80 25.06 o -4 -8 1 165.54 158.46 9.42 o -3 -8 1 86.70 93.57 10.33 o -2 -8 1 1173.34 1179.14 28.32 o -1 -8 1 858.39 856.60 50.77 o 0 -8 1 467.29 491.90 14.82 o 1 -8 1 17.00 15.42 5.46 o 2 -8 1 629.39 619.66 17.55 o 3 -8 1 1627.47 1620.67 55.92 o 4 -8 1 640.40 571.75 28.74 o 5 -8 1 202.14 176.65 16.72 o 6 -8 1 20.23 17.77 13.59 o 7 -8 1 229.07 210.10 20.38 o -6 -7 1 184.50 187.52 16.95 o -5 -7 1 984.58 1005.23 37.11 o -4 -7 1 602.27 588.94 20.79 o -3 -7 1 623.49 637.68 34.51 o -2 -7 1 353.34 350.73 12.51 o -1 -7 1 1206.85 1213.10 27.16 o 0 -7 1 2707.61 2589.78 42.77 o 1 -7 1 1840.95 1824.33 31.28 o 2 -7 1 188.28 175.08 15.68 o 3 -7 1 7.28 10.98 15.16 o 4 -7 1 128.14 123.86 14.11 o 5 -7 1 874.78 805.37 42.86 o 6 -7 1 914.32 841.69 31.80 o 7 -7 1 171.67 172.99 18.29 o -6 -6 1 106.94 100.58 12.86 o -5 -6 1 7.95 12.39 10.03 o -4 -6 1 629.89 624.70 16.76 o -3 -6 1 3049.45 2942.29 49.80 o -2 -6 1 3719.41 3652.89 64.35 o -1 -6 1 1655.54 1721.46 23.93 o 0 -6 1 1923.26 1972.09 29.09 o 1 -6 1 607.31 611.76 14.27 o 2 -6 1 2194.00 2047.13 55.40 o 3 -6 1 2862.73 2672.71 67.94 o 4 -6 1 930.60 903.83 43.66 o 5 -6 1 59.43 67.05 6.66 o 6 -6 1 3.14 2.69 7.94 o 7 -6 1 895.48 875.77 31.92 o 8 -6 1 666.46 674.13 31.70 o -7 -5 1 201.95 410.55 158.36 o -6 -5 1 624.12 613.02 42.77 o -5 -5 1 1769.14 1764.38 35.83 o -4 -5 1 632.47 643.68 47.85 o -3 -5 1 58.04 62.92 5.45 o -2 -5 1 1315.56 1339.01 22.71 o -1 -5 1 4096.16 4045.49 58.61 o 0 -5 1 5955.69 5975.98 78.78 o 1 -5 1 948.74 950.62 18.50 o 2 -5 1 86.70 87.28 14.11 o 3 -5 1 9.38 21.16 5.67 o 4 -5 1 2146.90 2120.56 42.80 o 5 -5 1 2835.26 2711.04 65.74 o 6 -5 1 2030.48 2083.58 48.24 o 7 -5 1 0.27 3.66 14.63 o -7 -4 1 113.57 192.76 96.16 o -6 -4 1 35.85 38.49 7.38 o -5 -4 1 165.74 180.31 10.53 o -4 -4 1 1638.98 1530.02 96.65 o -3 -4 1 4134.53 4041.17 105.16 o -2 -4 1 1767.14 1737.72 39.68 o -1 -4 1 347.00 378.80 9.38 o 0 -4 1 1873.62 1903.12 28.28 o 2 -4 1 6813.66 6935.68 99.04 o 3 -4 1 1255.76 1138.92 18.42 o 4 -4 1 830.76 865.60 13.64 o 5 -4 1 12.61 10.06 6.72 o 6 -4 1 2022.75 2008.92 45.47 o 7 -4 1 445.96 395.57 26.22 o 8 -4 1 713.57 734.27 41.00 o -6 -3 1 276.90 280.74 28.22 o -5 -3 1 1234.33 1207.05 24.69 o -4 -3 1 0.09 2.81 5.88 o -3 -3 1 1622.83 1647.55 46.31 o -2 -3 1 4635.64 4680.09 53.11 o -1 -3 1 6104.18 6235.10 75.35 o 0 -3 1 3116.37 3246.76 31.99 o 1 -3 1 18.95 9.33 4.55 o 2 -3 1 2312.91 2429.90 25.40 o 3 -3 1 2098.10 2028.67 25.11 o 4 -3 1 3486.30 3315.92 45.26 o 5 -3 1 812.77 821.91 16.10 o 6 -3 1 43.78 46.14 9.79 o 7 -3 1 64.85 58.03 9.91 o -8 -2 1 316.34 267.65 22.25 o -7 -2 1 24.48 20.60 10.12 o -5 -2 1 1723.52 1517.09 66.84 o -4 -2 1 2849.23 2698.77 53.61 o -3 -2 1 6510.71 7175.22 129.82 o -2 -2 1 68.62 106.29 5.61 o -1 -2 1 3640.79 3965.95 36.78 o 0 -2 1 2897.60 3089.17 28.79 o 1 -2 1 6599.55 6475.89 87.96 o 2 -2 1 4319.97 4335.05 33.14 o 3 -2 1 1063.78 1044.75 16.01 o 4 -2 1 307.25 310.88 8.52 o 5 -2 1 3178.41 3025.83 77.55 o 6 -2 1 513.78 522.02 24.89 o 7 -2 1 468.02 412.60 39.50 o -8 -1 1 319.03 284.37 48.08 o -7 -1 1 405.00 232.57 51.74 o -6 -1 1 1815.99 1714.37 48.57 o -5 -1 1 257.38 281.59 19.08 o -4 -1 1 1146.90 1227.68 22.73 o -3 -1 1 666.62 559.88 13.07 o -2 -1 1 9160.09 9797.95 77.24 o -1 -1 1 6135.01 6608.85 46.88 o 1 -1 1 323.01 318.64 8.55 o 2 -1 1 3741.33 3780.41 31.84 o 3 -1 1 3844.35 3710.43 36.02 o 4 -1 1 3013.93 3101.25 44.18 o 5 -1 1 3610.53 3676.22 55.12 o 6 -1 1 429.23 445.52 12.73 o 7 -1 1 359.95 342.18 25.06 o 8 -1 1 394.57 363.22 32.35 o -6 0 1 1212.18 1012.48 45.61 o -5 0 1 1729.25 1641.54 69.77 o -4 0 1 1706.54 1735.12 52.79 o -3 0 1 1277.75 1319.89 26.61 o -2 0 1 20.14 22.70 4.61 o 2 0 1 6192.85 6349.65 56.97 o 3 0 1 288.70 298.32 9.52 o 4 0 1 1127.44 1124.36 20.34 o 5 0 1 1698.34 1733.13 31.90 o 6 0 1 1863.67 1875.28 43.16 o 7 0 1 478.24 467.31 32.26 o -8 1 1 310.89 265.86 31.39 o -6 1 1 518.80 527.07 20.33 o -5 1 1 498.45 510.56 17.25 o -4 1 1 1349.00 1259.32 27.34 o -3 1 1 8826.74 9058.92 81.71 o -2 1 1 3015.32 3153.01 35.45 o -1 1 1 1548.58 1665.55 24.14 o 0 1 1 46.39 85.79 5.26 o 1 1 1 2410.24 2552.40 23.42 o 2 1 1 2221.80 2208.72 33.34 o 3 1 1 6105.56 6423.44 82.94 o 4 1 1 1059.31 974.71 36.88 o 5 1 1 402.06 416.14 10.09 o 6 1 1 518.07 526.73 15.65 o 7 1 1 500.59 482.74 46.57 o 8 1 1 177.34 266.15 40.60 o -7 2 1 542.41 423.76 37.40 o -6 2 1 2187.06 2173.00 59.61 o -5 2 1 1920.33 1907.46 48.05 o -4 2 1 1484.76 1476.39 40.15 o -3 2 1 201.12 204.92 7.07 o -2 2 1 5346.07 5477.66 93.31 o -1 2 1 29933.00 26730.55 165.93 o 0 2 1 1504.86 1462.45 20.38 o 1 2 1 1570.74 1578.80 25.12 o 2 2 1 25.22 34.06 4.04 o 3 2 1 1519.22 1565.41 20.70 o 4 2 1 1867.40 1870.65 28.09 o 5 2 1 1509.97 1516.83 34.73 o 6 2 1 826.91 800.27 29.72 o 8 2 1 11.93 14.63 30.31 o -8 3 1 295.43 215.77 28.02 o -7 3 1 173.74 136.82 23.01 o -6 3 1 548.76 455.03 51.08 o -5 3 1 2609.55 2559.97 51.28 o -4 3 1 4136.74 4006.75 67.68 o -3 3 1 3378.98 3252.06 49.56 o -2 3 1 3211.15 3327.53 37.09 o -1 3 1 569.55 595.82 13.65 o 0 3 1 2263.95 2358.73 26.82 o 1 3 1 4774.94 4775.06 59.64 o 2 3 1 6978.15 7423.40 83.98 o 3 3 1 502.69 429.41 10.17 o 4 3 1 582.23 608.72 11.94 o 5 3 1 143.70 150.78 14.35 o 6 3 1 1638.69 1579.38 70.71 o 7 3 1 448.87 464.05 36.50 o -7 4 1 434.84 277.83 54.63 o -6 4 1 239.51 228.39 15.16 o -5 4 1 1731.30 1668.80 40.79 o -4 4 1 154.29 149.28 7.12 o -3 4 1 828.73 813.62 17.87 o -2 4 1 4032.07 4105.21 90.05 o -1 4 1 3407.22 3356.44 34.15 o 0 4 1 1231.65 1204.65 19.64 o 1 4 1 737.23 773.05 15.06 o 2 4 1 74.55 90.63 7.66 o 3 4 1 3186.33 3293.99 43.72 o 4 4 1 2102.15 2092.70 44.12 o 5 4 1 1126.93 1142.50 30.24 o 6 4 1 123.53 130.60 10.76 o 7 4 1 22.00 22.02 11.01 o -6 5 1 89.12 86.12 8.11 o -5 5 1 759.90 760.20 24.93 o -4 5 1 1911.93 1800.20 38.01 o -3 5 1 1093.19 1060.58 25.96 o -2 5 1 400.93 418.75 12.47 o -1 5 1 50.51 43.67 4.68 o 0 5 1 1657.42 1666.34 24.31 o 1 5 1 2918.58 2896.45 54.66 o 2 5 1 2131.64 2128.50 31.28 o 3 5 1 626.40 640.59 13.23 o 4 5 1 10.48 8.88 9.93 o 5 5 1 942.03 959.49 24.28 o 6 5 1 219.11 236.52 13.61 o -8 6 1 534.45 468.29 28.08 o -7 6 1 264.16 225.93 27.18 o -6 6 1 1422.65 1400.31 53.29 o -5 6 1 29.72 27.95 6.78 o -4 6 1 754.82 755.58 24.45 o -3 6 1 1013.95 970.52 34.49 o -2 6 1 4036.00 4257.17 248.25 o -1 6 1 840.03 869.59 19.21 o 0 6 1 334.72 353.06 9.83 o 1 6 1 21.59 28.61 5.94 o 2 6 1 872.50 884.06 14.92 o 3 6 1 2344.65 2350.18 40.76 o 4 6 1 1085.05 1075.73 26.54 o 5 6 1 23.77 25.86 12.28 o 6 6 1 0.14 -1.60 8.69 o -7 7 1 9.74 6.27 15.68 o -6 7 1 1203.83 1086.99 41.14 o -5 7 1 1727.32 1630.30 44.45 o -4 7 1 1963.65 1899.75 68.46 o -3 7 1 0.90 2.09 12.02 o -2 7 1 159.93 148.43 15.68 o -1 7 1 569.35 573.77 18.93 o 0 7 1 2778.84 2740.95 59.44 o 1 7 1 1911.71 1934.84 48.06 o 2 7 1 535.40 538.86 12.89 o 3 7 1 12.33 14.21 7.19 o 4 7 1 243.62 246.75 13.31 o 5 7 1 935.87 908.21 27.46 o -7 8 1 771.33 638.65 38.15 o -6 8 1 0.93 8.36 15.16 o -5 8 1 75.69 82.58 15.68 o -4 8 1 642.68 636.56 32.40 o -3 8 1 1528.04 1527.64 58.01 o -2 8 1 1106.13 1106.40 44.42 o -1 8 1 120.24 127.13 7.51 o 0 8 1 528.40 538.38 11.91 o 1 8 1 442.24 469.75 10.60 o 2 8 1 1529.17 1558.78 30.28 o 3 8 1 1450.12 1437.83 32.63 o 4 8 1 371.68 357.59 12.07 o 5 8 1 7.36 8.25 7.84 o -6 9 1 445.37 424.37 31.88 o -5 9 1 560.65 509.04 32.40 o -4 9 1 29.79 25.61 20.91 o -3 9 1 18.36 19.34 20.91 o -2 9 1 219.67 222.12 24.56 o -1 9 1 900.52 913.92 20.32 o 0 9 1 1028.78 1048.35 22.82 o 1 9 1 359.59 367.81 11.17 o 2 9 1 146.56 146.43 10.42 o 3 9 1 312.13 307.67 10.89 o 4 9 1 272.33 286.47 10.25 o -5 10 1 184.96 158.36 19.86 o -4 10 1 285.55 283.26 21.95 o -3 10 1 777.96 727.50 39.72 o -2 10 1 312.70 303.12 22.47 o -1 10 1 2.38 5.64 11.30 o 0 10 1 341.13 355.10 10.54 o 1 10 1 625.04 645.38 17.86 o 2 10 1 515.45 524.12 15.46 o 3 10 1 10.96 13.68 8.44 o -4 11 1 0.03 4.18 17.77 o -3 11 1 78.35 85.19 19.34 o -2 11 1 559.15 544.05 37.63 o -1 11 1 475.25 478.16 20.91 o 0 11 1 216.83 237.37 14.51 o 1 11 1 157.65 151.47 10.04 o 1 -12 2 229.41 233.52 18.44 o 2 -12 2 128.92 136.49 14.20 o -2 -11 2 221.20 219.38 15.53 o -1 -11 2 133.94 139.77 9.02 o 0 -11 2 22.26 19.68 10.33 o 1 -11 2 205.96 202.79 14.66 o 2 -11 2 487.14 472.44 21.06 o 3 -11 2 2485.67 2308.44 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