data_2239675 _cell_angle_alpha 96.614 _cell_angle_beta 100.601 _cell_angle_gamma 114.325 _cell_length_a 8.9245 _cell_length_b 10.6597 _cell_length_c 11.3727 _exptl_crystal_F_000 472.00 _reflns_d_resolution_high 0.7201 _cod_data_source_file hb7216Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' kct13_0m in P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 163.97 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_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 0 960.97 1028.52 24.57 o 2 0 0 6484.58 6699.60 264.94 o 3 0 0 1009.72 1138.13 23.98 o 4 0 0 7173.17 7667.43 152.98 o 5 0 0 1698.20 1686.46 35.68 o 6 0 0 1132.85 1111.85 29.05 o 7 0 0 1277.36 1318.25 34.44 o 8 0 0 408.96 435.77 14.76 o 9 0 0 2632.10 2696.33 74.47 o 10 0 0 57.92 63.85 7.40 o -11 1 0 261.29 270.75 16.45 o -10 1 0 1798.99 1743.52 71.62 o -9 1 0 229.71 213.98 9.65 o -8 1 0 2060.00 1929.38 48.85 o -7 1 0 1279.59 1204.14 31.65 o -6 1 0 32.52 30.17 3.04 o -5 1 0 3696.65 3695.72 149.21 o -4 1 0 390.06 464.21 15.04 o -3 1 0 11639.13 10943.91 331.51 o -2 1 0 577.09 599.15 14.58 o -1 1 0 15171.59 9752.99 324.16 o 0 1 0 1912.68 2064.39 37.55 o 1 1 0 6652.75 7094.17 188.54 o 2 1 0 124.75 159.87 9.28 o 3 1 0 10538.59 11973.90 237.75 o 4 1 0 3499.13 3630.32 73.58 o 5 1 0 908.62 911.18 20.68 o 6 1 0 1349.05 1405.17 35.88 o 7 1 0 1584.86 1540.66 39.46 o 8 1 0 1934.25 1974.56 50.29 o 9 1 0 20.69 25.01 4.62 o 10 1 0 888.59 865.19 32.99 o -11 2 0 650.20 660.95 27.56 o -10 2 0 433.76 421.71 19.15 o -9 2 0 1145.16 1115.07 31.11 o -8 2 0 2296.77 2160.27 54.10 o -7 2 0 1195.29 1066.47 28.43 o -6 2 0 1496.25 1505.77 37.67 o -5 2 0 409.20 426.41 14.67 o -4 2 0 14648.50 14378.04 772.46 o -3 2 0 413.20 452.53 12.07 o -2 2 0 2731.08 2769.06 55.62 o -1 2 0 1396.05 1480.31 36.52 o 0 2 0 5351.73 5679.38 125.02 o 1 2 0 8590.15 9287.90 184.51 o 2 2 0 4429.27 4724.00 94.77 o 3 2 0 6830.12 7626.50 179.62 o 4 2 0 926.62 907.60 20.59 o 5 2 0 5543.20 5822.39 117.92 o 6 2 0 518.97 527.49 15.99 o 7 2 0 1499.41 1613.42 41.58 o 8 2 0 380.39 397.29 14.05 o 9 2 0 1473.45 1573.81 52.62 o 10 2 0 8.66 11.26 4.54 o -11 3 0 275.42 255.11 14.55 o -10 3 0 855.07 848.99 28.15 o -9 3 0 1430.20 1381.84 37.20 o -8 3 0 4.21 5.10 2.12 o -7 3 0 3681.99 3786.80 151.15 o -6 3 0 764.29 779.91 18.51 o -5 3 0 4269.42 4328.90 87.33 o -4 3 0 33.45 48.99 3.33 o -3 3 0 548.73 473.69 10.86 o -2 3 0 296.44 296.52 7.75 o -1 3 0 962.29 879.50 18.68 o 0 3 0 1942.91 2020.80 48.51 o 1 3 0 614.55 615.00 14.00 o 2 3 0 13909.82 14947.38 296.90 o 3 3 0 2888.98 2844.62 58.80 o 4 3 0 5479.31 5668.01 114.82 o 5 3 0 434.39 432.67 13.47 o 6 3 0 3246.30 3280.83 78.85 o 7 3 0 497.02 518.51 16.71 o 8 3 0 1644.40 1691.97 73.42 o 9 3 0 21.41 30.11 7.90 o -11 4 0 299.80 296.11 16.06 o -10 4 0 1826.93 1840.94 96.90 o -9 4 0 123.31 120.42 13.65 o -8 4 0 4516.48 4397.28 104.18 o -7 4 0 937.58 955.16 25.68 o -6 4 0 6543.26 6618.50 132.98 o -5 4 0 161.79 181.22 5.52 o -4 4 0 2130.81 2162.55 44.73 o -3 4 0 129.31 125.19 4.06 o -2 4 0 6244.15 6683.43 133.69 o -1 4 0 6876.95 7046.74 140.43 o 0 4 0 1833.61 1840.50 38.33 o 1 4 0 6190.84 6511.13 130.84 o 2 4 0 575.22 588.48 14.27 o 3 4 0 4446.66 4518.15 92.40 o 4 4 0 897.53 893.87 25.49 o 5 4 0 3845.49 4094.71 85.09 o 6 4 0 39.45 37.27 3.96 o 7 4 0 1530.55 1619.90 42.54 o 8 4 0 244.37 257.59 13.68 o -12 5 0 207.16 195.54 22.35 o -11 5 0 1552.24 1567.40 53.88 o -10 5 0 328.57 311.74 12.79 o -9 5 0 920.64 917.34 30.03 o -8 5 0 75.80 78.77 7.48 o -7 5 0 3776.22 3981.76 93.59 o -6 5 0 335.69 340.44 9.28 o -5 5 0 5000.90 5249.23 106.09 o -4 5 0 54.64 43.83 2.73 o -3 5 0 4421.23 4404.86 104.55 o -2 5 0 4175.73 4299.86 87.11 o -1 5 0 4246.85 4165.37 84.30 o 0 5 0 1720.10 1657.62 41.33 o 1 5 0 3112.59 3099.86 63.91 o 2 5 0 4838.12 5095.01 103.78 o 3 5 0 163.27 173.07 7.23 o 4 5 0 1897.22 1964.31 51.29 o 5 5 0 250.24 255.16 8.91 o 6 5 0 1863.07 1916.54 48.96 o 8 5 0 1221.75 1216.60 69.83 o -12 6 0 1056.37 1058.10 63.59 o -11 6 0 177.13 171.79 9.49 o -10 6 0 1823.28 1851.93 60.02 o -9 6 0 36.86 32.52 4.08 o -8 6 0 3151.50 3151.18 76.03 o -7 6 0 97.61 93.25 5.30 o -6 6 0 2647.23 2835.18 59.02 o -5 6 0 3676.23 3732.67 76.67 o -4 6 0 3036.25 3034.53 62.84 o -3 6 0 5499.28 5576.70 131.27 o -2 6 0 1867.08 1840.08 39.01 o -1 6 0 2907.98 2877.15 59.51 o 0 6 0 1555.92 1570.62 33.99 o 1 6 0 2724.64 2759.97 57.83 o 2 6 0 172.39 172.92 12.27 o 3 6 0 2271.74 2304.84 49.83 o 4 6 0 909.10 923.34 25.40 o 5 6 0 1417.62 1526.51 35.29 o 6 6 0 765.42 769.00 84.58 o 7 6 0 1198.85 1185.97 67.46 o -12 7 0 281.42 263.39 25.45 o -11 7 0 1645.02 1667.08 45.47 o -10 7 0 8.14 7.20 2.82 o -9 7 0 800.02 789.55 23.39 o -8 7 0 86.61 88.24 5.61 o -7 7 0 1606.55 1634.99 41.63 o -6 7 0 2018.42 2209.96 47.31 o -5 7 0 2229.70 2227.65 47.53 o -4 7 0 2629.74 2775.50 68.15 o -3 7 0 1797.53 1755.52 37.92 o -2 7 0 6359.03 6394.07 129.38 o -1 7 0 603.37 586.47 14.50 o 0 7 0 1230.01 1221.89 27.59 o 1 7 0 2.35 7.03 3.46 o 2 7 0 3464.79 3429.41 72.00 o 3 7 0 1177.03 1199.22 34.90 o 4 7 0 1929.47 2123.43 55.39 o 5 7 0 278.26 283.41 20.00 o 6 7 0 1186.62 1182.17 66.55 o -11 8 0 191.57 195.25 16.38 o -10 8 0 1368.81 1379.64 37.89 o -9 8 0 520.22 532.03 17.60 o -8 8 0 2118.38 2204.48 55.50 o -7 8 0 1887.79 1950.82 42.97 o -6 8 0 918.16 954.90 22.96 o -5 8 0 1694.12 1760.42 44.37 o -4 8 0 1721.24 1760.73 44.19 o -3 8 0 3166.41 3146.51 74.89 o -2 8 0 112.24 115.92 5.92 o -1 8 0 2097.17 2053.40 50.49 o 0 8 0 146.81 156.54 7.28 o 1 8 0 4266.01 4207.27 98.88 o 2 8 0 165.25 174.14 9.90 o 3 8 0 1899.87 1879.71 60.80 o 4 8 0 291.87 301.51 15.94 o 5 8 0 1454.89 1425.59 66.06 o -11 9 0 1083.75 1145.33 39.69 o -10 9 0 669.72 709.06 26.71 o -9 9 0 1712.77 1863.18 57.68 o -8 9 0 332.95 348.72 17.18 o -7 9 0 2156.65 2224.32 55.59 o -6 9 0 2198.19 2198.99 55.01 o -5 9 0 872.17 833.20 24.16 o -4 9 0 1452.67 1364.30 36.00 o -3 9 0 64.63 64.86 6.81 o -2 9 0 2798.44 2557.21 62.25 o -1 9 0 70.92 65.47 5.10 o 0 9 0 2579.69 2613.10 63.88 o 1 9 0 190.41 201.39 11.83 o 2 9 0 1040.99 1037.19 37.61 o 3 9 0 430.75 439.37 20.58 o 4 9 0 1284.81 1302.24 46.56 o -11 10 0 662.78 712.25 28.06 o -10 10 0 560.39 589.37 24.01 o -9 10 0 973.44 1037.63 36.43 o -8 10 0 1979.60 2153.24 93.76 o -7 10 0 1920.92 2055.56 52.76 o -6 10 0 74.15 71.01 5.96 o -5 10 0 825.13 820.81 24.59 o -4 10 0 304.12 316.63 12.32 o -3 10 0 3356.16 3114.61 75.52 o -2 10 0 258.05 244.17 10.25 o -1 10 0 1120.23 1129.42 31.21 o 0 10 0 383.85 403.32 18.79 o 1 10 0 3074.93 2977.34 92.65 o 2 10 0 440.05 416.38 20.19 o 3 10 0 270.79 305.71 16.98 o 4 10 0 592.78 631.49 27.93 o -11 11 0 727.74 832.28 32.04 o -10 11 0 978.45 1065.65 38.34 o -9 11 0 411.45 452.27 20.92 o -8 11 0 1218.89 1317.16 45.11 o -7 11 0 117.56 128.05 9.07 o -6 11 0 2026.90 1935.12 50.87 o -5 11 0 17.79 18.15 3.94 o -4 11 0 4494.17 4342.56 103.83 o -3 11 0 252.82 237.03 12.52 o -2 11 0 1687.11 1592.55 53.03 o -1 11 0 54.06 60.96 7.46 o 0 11 0 1040.26 1043.62 38.69 o 1 11 0 857.09 868.87 34.32 o 2 11 0 331.74 370.70 19.66 o 3 11 0 619.37 660.31 29.32 o -10 12 0 5.83 14.38 4.75 o -9 12 0 1457.46 1688.81 56.44 o -8 12 0 15.20 10.20 4.30 o -7 12 0 2684.26 2623.82 89.03 o -6 12 0 54.93 60.54 11.74 o -5 12 0 2100.77 2022.09 53.25 o -4 12 0 415.04 367.61 24.19 o -3 12 0 2589.92 2382.97 76.12 o -2 12 0 539.89 490.05 22.34 o -1 12 0 1092.07 1118.13 41.48 o 0 12 0 761.55 771.39 31.80 o 1 12 0 307.81 312.03 18.00 o -9 13 0 22.77 27.06 7.99 o -8 13 0 1226.03 1303.49 46.76 o -7 13 0 319.80 315.86 20.41 o -6 13 0 2203.39 2176.28 70.95 o -5 13 0 308.72 280.20 15.88 o -4 13 0 1232.56 1151.11 42.27 o -3 13 0 208.65 213.55 13.75 o -2 13 0 1265.41 1168.39 43.48 o -1 13 0 869.88 942.44 37.60 o 0 13 0 132.13 132.81 14.53 o -7 14 0 806.95 798.43 76.38 o -6 14 0 88.53 84.92 9.86 o -5 14 0 657.09 651.55 28.60 o -4 14 0 495.40 483.62 23.43 o -3 14 0 370.47 369.54 20.01 o 2 -14 1 80.44 63.40 11.26 o 3 -14 1 1341.58 1362.00 49.79 o 4 -14 1 53.55 53.71 7.92 o 5 -14 1 1684.20 1649.66 57.51 o 6 -14 1 132.32 129.30 15.53 o 7 -14 1 1149.68 1134.91 40.06 o 8 -14 1 302.75 331.75 30.18 o 0 -13 1 1019.84 1100.08 42.38 o 1 -13 1 29.62 25.43 7.45 o 2 -13 1 1297.54 1227.99 44.99 o 3 -13 1 172.80 156.76 11.65 o 4 -13 1 1524.04 1445.35 56.32 o 5 -13 1 74.76 67.70 7.08 o 6 -13 1 2412.32 2329.08 61.68 o 7 -13 1 269.02 275.85 17.59 o 8 -13 1 373.72 435.98 22.01 o 9 -13 1 959.33 1069.51 40.82 o -2 -12 1 171.62 177.94 13.18 o -1 -12 1 973.79 1004.20 38.99 o 0 -12 1 1.73 2.79 3.27 o 1 -12 1 1988.94 1857.25 62.09 o 2 -12 1 253.08 242.47 14.23 o 3 -12 1 1450.30 1386.17 38.65 o 4 -12 1 357.45 328.23 13.82 o 5 -12 1 1158.30 1099.30 32.64 o 6 -12 1 2521.20 2424.67 62.96 o 7 -12 1 732.17 752.38 24.94 o 8 -12 1 649.20 683.76 28.50 o 9 -12 1 549.87 616.29 26.65 o 10 -12 1 1312.24 1401.48 66.56 o -3 -11 1 449.30 486.37 23.51 o -2 -11 1 1413.94 1440.77 51.45 o -1 -11 1 1.62 5.28 7.63 o 0 -11 1 843.57 799.25 31.27 o 1 -11 1 106.99 101.83 6.87 o 2 -11 1 1960.29 1959.84 89.38 o 3 -11 1 473.48 420.38 15.41 o 4 -11 1 1336.83 1300.69 36.23 o 5 -11 1 955.64 931.54 28.11 o 6 -11 1 1090.88 1062.40 31.29 o 7 -11 1 1432.16 1459.91 48.96 o 8 -11 1 620.71 681.70 27.58 o 9 -11 1 1807.89 2014.84 100.41 o 10 -11 1 40.43 41.43 8.08 o 11 -11 1 966.53 1047.41 52.46 o -4 -10 1 158.81 171.16 20.35 o -3 -10 1 1613.19 1697.08 72.76 o -2 -10 1 2.38 -1.83 2.81 o -1 -10 1 3581.71 3576.76 108.73 o 0 -10 1 31.12 30.38 4.03 o 1 -10 1 948.33 906.97 37.43 o 2 -10 1 431.68 367.86 13.57 o 3 -10 1 1179.68 1088.58 30.39 o 4 -10 1 792.08 728.02 22.46 o 5 -10 1 274.55 274.32 11.56 o 6 -10 1 2399.33 2496.67 91.88 o 7 -10 1 127.71 138.83 9.88 o 8 -10 1 1698.52 1882.85 73.28 o 9 -10 1 111.57 117.84 9.63 o 10 -10 1 808.31 843.56 31.37 o 11 -10 1 63.43 80.01 9.10 o -4 -9 1 1809.02 1890.27 62.80 o -3 -9 1 22.06 27.73 8.90 o -2 -9 1 2234.20 2356.03 73.90 o -1 -9 1 39.86 48.63 4.87 o 0 -9 1 2110.07 2058.95 51.62 o 1 -9 1 392.12 371.80 13.67 o 2 -9 1 1885.68 1741.05 77.05 o 3 -9 1 1990.45 1976.76 49.76 o 4 -9 1 1028.42 991.08 27.86 o 5 -9 1 1483.21 1499.68 48.61 o 6 -9 1 591.69 596.34 18.99 o 7 -9 1 3030.73 3294.28 95.87 o 8 -9 1 310.93 316.07 15.04 o 9 -9 1 2481.62 2599.44 77.54 o 10 -9 1 19.89 26.15 5.19 o 11 -9 1 1317.82 1375.08 46.61 o -5 -8 1 2051.26 2117.36 100.76 o -4 -8 1 109.26 111.47 7.05 o -3 -8 1 1010.49 1087.95 30.32 o -2 -8 1 592.22 650.21 31.99 o -1 -8 1 5382.21 5562.14 129.03 o 0 -8 1 2119.16 2039.78 50.50 o 1 -8 1 1596.95 1531.27 39.02 o 2 -8 1 1791.06 1628.41 41.15 o 3 -8 1 403.20 383.78 12.99 o 4 -8 1 2587.72 2521.91 104.37 o 5 -8 1 83.11 87.90 5.49 o 6 -8 1 2491.06 2539.16 61.77 o 7 -8 1 4.26 5.87 2.25 o 8 -8 1 2979.42 3123.50 76.53 o 9 -8 1 200.84 217.86 15.75 o 10 -8 1 1611.91 1623.61 51.65 o 11 -8 1 595.39 611.55 25.09 o -5 -7 1 369.55 400.00 18.43 o -4 -7 1 2460.50 2519.61 55.10 o -3 -7 1 59.97 74.09 7.65 o -2 -7 1 3492.70 3481.38 83.35 o -1 -7 1 2584.37 2506.71 53.40 o 0 -7 1 1651.35 1599.48 35.03 o 1 -7 1 4539.54 4497.93 91.79 o 2 -7 1 3124.98 3062.41 72.50 o 3 -7 1 5795.88 5884.16 135.91 o 4 -7 1 5.88 10.02 1.94 o 5 -7 1 4111.56 4375.11 89.91 o 6 -7 1 144.72 159.35 6.12 o 7 -7 1 3139.64 3145.94 75.95 o 8 -7 1 797.55 823.91 23.79 o 9 -7 1 1068.64 1049.10 29.69 o 10 -7 1 705.92 691.77 22.35 o 11 -7 1 740.86 728.64 27.66 o 12 -7 1 870.28 934.43 52.63 o -6 -6 1 141.83 148.63 7.84 o -5 -6 1 1892.55 1975.75 63.75 o -4 -6 1 809.07 796.11 24.14 o -3 -6 1 2140.22 2259.94 48.99 o -2 -6 1 3396.95 3477.63 81.76 o -1 -6 1 635.53 637.75 15.75 o 0 -6 1 2459.00 2421.64 50.79 o 1 -6 1 703.23 661.30 15.50 o 2 -6 1 5982.34 6000.55 136.97 o 3 -6 1 250.66 291.26 8.80 o 4 -6 1 3998.86 4221.14 86.43 o 5 -6 1 12.84 19.21 3.09 o 6 -6 1 1034.18 1002.22 23.02 o 7 -6 1 588.08 594.24 17.74 o 8 -6 1 1601.08 1538.95 39.95 o 9 -6 1 787.88 767.79 23.24 o 10 -6 1 648.13 624.10 20.60 o 11 -6 1 1093.72 1087.96 32.30 o 12 -6 1 59.75 55.76 13.44 o -8 -5 1 1202.86 1238.10 70.37 o -7 -5 1 92.38 93.91 7.89 o -6 -5 1 2368.92 2485.17 61.60 o -5 -5 1 711.36 726.22 18.49 o -4 -5 1 1212.83 1321.78 30.34 o -3 -5 1 1501.54 1464.16 32.58 o -2 -5 1 1337.17 1403.13 30.97 o -1 -5 1 4722.25 4641.97 106.61 o 0 -5 1 319.43 338.17 8.88 o 1 -5 1 11708.02 12103.48 240.46 o 2 -5 1 447.81 444.78 10.85 o 3 -5 1 5822.44 5816.60 117.36 o 4 -5 1 1306.36 1416.79 30.58 o 5 -5 1 3246.05 3248.00 66.83 o 6 -5 1 194.82 194.59 6.23 o 7 -5 1 2150.45 2164.13 53.33 o 8 -5 1 1272.01 1229.27 33.06 o 9 -5 1 191.84 189.25 9.04 o 10 -5 1 936.15 934.63 39.70 o 11 -5 1 332.71 347.34 15.10 o -9 -4 1 1230.12 1341.75 46.78 o -8 -4 1 147.99 151.04 10.05 o -7 -4 1 1162.36 1188.82 40.36 o -6 -4 1 1846.77 1927.79 48.49 o -5 -4 1 268.79 309.68 9.48 o -4 -4 1 2039.29 2054.06 44.34 o -3 -4 1 401.49 426.89 11.37 o -2 -4 1 5940.99 6221.76 125.55 o -1 -4 1 1531.75 1564.30 33.33 o 0 -4 1 7451.11 8036.16 160.50 o 1 -4 1 79.36 64.60 3.97 o 2 -4 1 4672.45 4743.58 99.39 o 3 -4 1 849.50 854.72 18.89 o 4 -4 1 4333.43 4338.92 87.76 o 5 -4 1 147.52 147.32 7.91 o 6 -4 1 3562.03 3502.92 82.84 o 7 -4 1 2779.90 2695.26 65.51 o 8 -4 1 799.12 759.95 29.82 o 9 -4 1 1156.83 1102.63 53.08 o 10 -4 1 404.80 386.40 15.53 o 11 -4 1 1034.48 1087.11 41.91 o -9 -3 1 203.64 222.95 12.77 o -8 -3 1 711.98 757.21 28.60 o -7 -3 1 1322.61 1349.10 35.64 o -6 -3 1 1387.25 1357.12 30.63 o -5 -3 1 5091.04 5201.77 106.00 o -4 -3 1 727.60 771.52 20.77 o -3 -3 1 8454.32 8964.20 179.25 o -2 -3 1 4216.10 4625.02 93.63 o -1 -3 1 10123.90 10972.36 217.82 o 0 -3 1 878.28 943.86 26.67 o 1 -3 1 13929.29 13297.69 297.05 o 2 -3 1 477.67 446.37 14.98 o 3 -3 1 10202.62 11005.22 218.38 o 4 -3 1 4057.89 4490.52 94.64 o 5 -3 1 4470.72 4569.07 105.98 o 6 -3 1 2341.20 2266.13 69.74 o 7 -3 1 2253.91 2264.60 73.50 o 8 -3 1 767.76 772.90 39.77 o 9 -3 1 205.23 207.14 12.20 o 10 -3 1 2198.27 2187.08 66.93 o 11 -3 1 5.38 4.46 3.22 o -10 -2 1 278.50 273.97 15.06 o -9 -2 1 780.22 787.33 46.71 o -8 -2 1 1395.82 1415.39 47.06 o -7 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