data_2239553 _cell_angle_alpha 90.000 _cell_angle_beta 100.997 _cell_angle_gamma 90.000 _cell_length_a 7.9460 _cell_length_b 24.1545 _cell_length_c 7.9685 _exptl_crystal_F_000 808.00 _reflns_d_resolution_high 0.7481 _cod_data_source_file hb7228Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 1255 IN P2(1)/C' _shelx_refln_list_code 4 _shelx_f_calc_maximum 213.48 _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+1/2, -z+1/2' '-x, -y, -z' 'x, -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 0 0 2149.39 2322.96 25.10 o 2 0 0 15084.78 15532.17 366.08 o 3 0 0 9827.23 9749.49 223.97 o 4 0 0 12916.29 13549.09 234.07 o 5 0 0 35.32 95.25 20.23 o 6 0 0 13572.56 13765.31 203.84 o 7 0 0 7509.67 7197.98 119.24 o 8 0 0 2729.29 2731.24 59.44 o 9 0 0 1634.32 1665.74 52.36 o 10 0 0 95.59 94.50 17.81 o 1 1 0 5955.78 6362.55 45.30 o 2 1 0 12037.47 12368.55 101.24 o 3 1 0 340.56 317.38 9.15 o 4 1 0 1083.75 920.61 17.79 o 5 1 0 4386.04 4353.21 57.37 o 6 1 0 767.78 803.73 19.55 o 7 1 0 48.26 44.99 5.86 o 8 1 0 1697.79 1660.40 30.44 o 9 1 0 195.63 226.28 11.79 o 10 1 0 380.11 421.23 25.48 o 0 2 0 8434.84 7443.27 145.92 o 1 2 0 935.03 1040.37 10.47 o 2 2 0 1623.81 1681.25 16.11 o 3 2 0 6378.34 6610.26 61.10 o 4 2 0 1672.05 1675.17 29.33 o 5 2 0 2415.45 2493.04 43.51 o 6 2 0 2176.99 2159.88 35.90 o 7 2 0 66.03 80.93 6.78 o 8 2 0 158.84 137.64 9.02 o 9 2 0 559.00 632.21 18.44 o 10 2 0 99.58 126.91 15.94 o 1 3 0 13866.83 13714.48 212.24 o 2 3 0 12657.40 12984.32 106.35 o 3 3 0 5.65 29.89 5.58 o 4 3 0 9018.69 8724.37 92.45 o 5 3 0 12309.86 12091.31 137.32 o 6 3 0 91.57 116.85 7.87 o 7 3 0 3920.08 3923.90 57.63 o 8 3 0 3327.75 3419.24 49.15 o 9 3 0 20.33 38.47 6.92 o 10 3 0 769.44 903.89 45.27 o 0 4 0 13566.15 12607.71 362.95 o 1 4 0 2585.26 2838.28 24.73 o 2 4 0 2739.33 2912.78 26.84 o 3 4 0 10133.70 11023.36 130.63 o 4 4 0 1708.58 1641.44 24.05 o 5 4 0 63.34 95.14 11.44 o 6 4 0 3343.72 3323.05 48.73 o 7 4 0 1807.34 1820.33 33.79 o 8 4 0 392.19 394.17 13.93 o 9 4 0 590.62 595.82 22.30 o 10 4 0 116.86 151.56 22.03 o 1 5 0 18604.99 17799.52 205.38 o 2 5 0 642.52 761.99 9.11 o 3 5 0 28.61 42.00 4.53 o 4 5 0 250.07 274.70 8.21 o 5 5 0 2892.17 2959.15 43.61 o 6 5 0 2494.90 2436.53 39.00 o 7 5 0 1821.70 1821.94 33.66 o 8 5 0 692.61 703.06 20.32 o 9 5 0 5.67 6.26 6.75 o 10 5 0 0.87 -9.59 11.14 o 0 6 0 6866.52 7072.40 86.51 o 1 6 0 11997.15 12217.42 113.79 o 2 6 0 1191.65 1183.06 13.57 o 3 6 0 35838.72 35836.64 303.78 o 4 6 0 2535.76 2380.93 31.14 o 5 6 0 5331.97 5256.44 61.91 o 6 6 0 5120.43 4986.49 66.54 o 7 6 0 607.43 665.13 18.63 o 8 6 0 64.22 59.55 7.42 o 9 6 0 2690.31 2878.31 58.10 o 10 6 0 931.51 1115.12 52.76 o 1 7 0 27234.17 25797.08 378.34 o 2 7 0 3732.94 3803.11 35.76 o 3 7 0 24.75 43.67 3.88 o 4 7 0 3012.96 3077.24 35.67 o 5 7 0 2955.75 2944.37 39.39 o 6 7 0 708.74 754.33 17.17 o 7 7 0 2353.08 2342.46 46.03 o 8 7 0 1304.93 1423.94 42.86 o 9 7 0 183.95 183.12 18.17 o 10 7 0 387.69 433.70 63.36 o 0 8 0 19359.07 19356.09 232.86 o 1 8 0 419.49 423.71 8.78 o 2 8 0 186.00 183.96 5.92 o 3 8 0 1621.34 1684.54 20.03 o 4 8 0 41.63 44.57 3.41 o 5 8 0 75.58 83.79 8.63 o 6 8 0 2652.11 2700.03 38.79 o 7 8 0 150.90 177.39 9.93 o 8 8 0 392.67 398.25 23.05 o 9 8 0 164.79 177.32 22.28 o 10 8 0 92.06 74.97 26.54 o 1 9 0 20037.38 19647.45 154.93 o 2 9 0 18931.01 18661.92 148.30 o 3 9 0 14.93 25.50 4.23 o 4 9 0 5085.32 4919.39 52.48 o 5 9 0 11805.63 11592.97 122.88 o 6 9 0 23.99 34.82 4.60 o 7 9 0 2568.24 2523.24 47.66 o 8 9 0 4099.09 4137.00 85.37 o 9 9 0 127.77 180.22 30.19 o 10 9 0 980.62 1013.71 72.98 o 0 10 0 97.71 82.05 4.64 o 1 10 0 1283.56 1326.39 13.88 o 2 10 0 792.55 921.69 11.03 o 3 10 0 8450.81 8237.37 79.86 o 4 10 0 564.79 622.33 11.86 o 5 10 0 6402.53 6220.61 86.15 o 6 10 0 652.95 679.17 26.06 o 7 10 0 128.50 178.55 18.79 o 8 10 0 78.99 82.50 13.07 o 9 10 0 1221.34 1313.50 56.51 o 1 11 0 780.17 911.67 15.81 o 2 11 0 3359.92 3340.61 33.38 o 3 11 0 2.26 5.69 1.48 o 4 11 0 901.68 838.89 14.15 o 5 11 0 796.62 817.50 16.72 o 6 11 0 543.93 533.29 16.97 o 7 11 0 122.52 160.52 15.12 o 8 11 0 29.34 38.33 10.92 o 9 11 0 267.65 279.32 27.67 o 0 12 0 21730.12 20518.38 283.40 o 1 12 0 5729.87 6207.77 55.52 o 2 12 0 10972.38 11234.33 107.11 o 3 12 0 8588.19 8544.93 71.67 o 4 12 0 2944.81 2934.07 44.33 o 5 12 0 258.84 257.87 10.53 o 6 12 0 8418.53 8357.36 136.64 o 7 12 0 3865.33 4031.43 82.50 o 8 12 0 842.32 856.01 64.38 o 9 12 0 1367.74 1405.79 59.58 o 1 13 0 2454.35 2537.17 30.43 o 2 13 0 14600.04 14471.41 146.55 o 3 13 0 585.40 566.67 11.58 o 4 13 0 11691.83 11430.57 123.07 o 5 13 0 2564.80 2485.14 39.99 o 6 13 0 162.67 202.05 13.70 o 7 13 0 43.18 53.03 15.78 o 8 13 0 1105.94 1115.22 39.54 o 9 13 0 77.08 113.77 21.05 o 0 14 0 191.21 242.20 10.62 o 1 14 0 4829.18 5268.01 57.17 o 2 14 0 500.71 642.78 13.15 o 3 14 0 1497.46 1380.77 24.12 o 4 14 0 7.79 35.12 4.11 o 5 14 0 216.39 214.11 13.32 o 6 14 0 652.08 657.66 23.15 o 7 14 0 159.50 182.12 16.50 o 8 14 0 69.00 82.29 17.36 o 9 14 0 255.91 277.86 28.82 o 1 15 0 6650.97 6634.50 77.78 o 2 15 0 8999.21 9193.81 122.51 o 3 15 0 408.62 543.97 38.22 o 4 15 0 11616.34 11031.83 184.04 o 5 15 0 1910.26 1896.17 37.16 o 6 15 0 103.31 117.82 11.35 o 7 15 0 2827.61 2797.70 66.35 o 8 15 0 1288.32 1282.40 55.55 o 9 15 0 31.03 45.78 22.56 o 0 16 0 10502.94 10647.45 190.10 o 1 16 0 2465.08 2589.48 41.18 o 2 16 0 5078.32 5154.96 88.47 o 3 16 0 1800.56 1856.02 54.01 o 4 16 0 2562.42 2403.31 46.64 o 5 16 0 123.04 111.62 9.27 o 6 16 0 3029.36 2874.48 50.60 o 7 16 0 1258.28 1222.07 41.07 o 8 16 0 479.13 477.08 34.70 o 9 16 0 752.37 804.07 65.02 o 1 17 0 1904.63 2001.54 34.57 o 2 17 0 10.91 18.09 6.99 o 3 17 0 1.83 5.95 4.77 o 4 17 0 0.11 7.09 4.91 o 5 17 0 275.81 282.17 14.03 o 6 17 0 154.00 161.49 12.90 o 7 17 0 288.60 297.71 18.11 o 8 17 0 306.23 292.66 28.57 o 0 18 0 4403.44 4522.87 92.99 o 1 18 0 4281.31 4396.30 63.96 o 2 18 0 239.64 283.53 22.93 o 3 18 0 8533.25 8096.75 114.81 o 4 18 0 3690.13 3591.32 63.07 o 5 18 0 2649.22 2595.11 60.29 o 6 18 0 1870.67 1842.99 43.69 o 7 18 0 422.79 413.97 23.56 o 8 18 0 90.11 108.13 19.93 o 1 19 0 5439.80 5490.92 93.78 o 2 19 0 1605.07 1640.06 41.29 o 3 19 0 114.43 150.61 17.83 o 4 19 0 540.02 535.98 25.09 o 5 19 0 2554.01 2463.78 46.27 o 6 19 0 0.03 2.77 5.98 o 7 19 0 2173.15 2083.63 62.19 o 8 19 0 609.30 620.46 40.34 o 0 20 0 25.54 43.66 15.92 o 1 20 0 0.23 70.99 17.91 o 2 20 0 169.50 205.05 14.42 o 3 20 0 82.06 90.32 11.20 o 4 20 0 191.51 215.64 15.81 o 5 20 0 34.97 29.80 7.17 o 6 20 0 80.28 95.39 11.55 o 7 20 0 13.41 18.78 11.96 o 8 20 0 10.40 23.22 19.24 o 1 21 0 4424.18 4461.65 81.83 o 2 21 0 4258.26 4166.91 79.84 o 3 21 0 16.72 33.95 8.39 o 4 21 0 2810.07 2774.74 55.30 o 5 21 0 2061.83 2034.06 42.27 o 6 21 0 272.86 256.38 17.19 o 7 21 0 1269.54 1299.90 56.93 o 0 22 0 434.71 441.18 38.48 o 1 22 0 1719.54 1836.54 44.90 o 2 22 0 153.44 195.71 27.86 o 3 22 0 6993.21 6838.62 119.88 o 4 22 0 475.08 540.37 25.65 o 5 22 0 1795.71 1741.53 39.12 o 6 22 0 866.70 824.94 29.58 o 7 22 0 14.94 6.92 11.00 o 2 23 0 702.18 727.87 27.68 o 3 23 0 818.27 883.23 32.43 o 4 23 0 1194.91 1186.73 39.21 o 5 23 0 6.03 22.06 7.62 o 6 23 0 5.51 10.54 7.47 o 7 23 0 29.06 42.60 31.18 o 0 24 0 2189.67 2472.57 106.81 o 1 24 0 2494.30 2399.91 74.11 o 2 24 0 1928.82 1926.30 65.41 o 3 24 0 1562.37 1435.11 42.88 o 4 24 0 959.97 1014.27 36.60 o 5 24 0 83.82 85.47 11.81 o 6 24 0 2404.59 2397.40 80.40 o 1 25 0 413.89 572.21 34.24 o 2 25 0 4264.65 4394.65 113.01 o 3 25 0 49.37 59.80 15.01 o 4 25 0 2592.34 2578.85 63.99 o 5 25 0 796.97 743.21 32.95 o 6 25 0 0.12 15.91 11.79 o 0 26 0 58.43 90.89 24.55 o 1 26 0 21.53 27.88 11.43 o 2 26 0 1.15 45.78 18.58 o 3 26 0 0.37 52.47 24.88 o 4 26 0 213.33 241.86 19.63 o 5 26 0 0.36 11.20 8.65 o 6 26 0 19.83 26.80 13.98 o 1 27 0 1490.16 1512.92 59.57 o 2 27 0 2240.10 2251.13 76.20 o 3 27 0 130.41 141.81 20.84 o 4 27 0 905.15 943.59 47.53 o 5 27 0 1638.43 1630.53 51.66 o 0 28 0 5339.83 5351.82 191.07 o 1 28 0 380.12 456.43 34.21 o 2 28 0 1449.31 1581.24 88.24 o 3 28 0 801.37 837.84 45.03 o 4 28 0 97.95 116.75 42.46 o 5 28 0 1.71 16.59 17.91 o 1 29 0 33.16 63.82 16.40 o 2 29 0 154.08 197.05 24.46 o 3 29 0 61.43 105.36 19.44 o 4 29 0 246.58 249.61 54.07 o 0 30 0 594.62 813.35 65.02 o 1 30 0 522.08 584.10 57.72 o 2 30 0 44.83 63.23 19.24 o 3 30 0 2994.26 3216.89 100.06 o 1 31 0 1178.45 1370.63 135.67 o 2 31 0 552.83 629.40 77.62 o 0 32 0 39.89 82.93 27.86 o 1 32 0 28.96 67.62 18.13 o -10 1 1 187.35 199.05 22.99 o -9 1 1 2482.58 2700.06 52.48 o -8 1 1 365.12 401.89 13.94 o -7 1 1 1225.53 1380.28 28.49 o -6 1 1 3576.47 3537.91 56.68 o -5 1 1 1576.85 1499.92 29.21 o -4 1 1 11.05 60.95 5.16 o -3 1 1 18602.29 18162.78 180.18 o -2 1 1 11228.94 11563.88 109.79 o -1 1 1 12840.41 12905.22 362.13 o 0 1 1 6100.10 6154.49 65.04 o 1 1 1 6464.82 6791.55 67.26 o 2 1 1 1335.53 1386.65 12.73 o 3 1 1 13186.91 13380.39 100.17 o 4 1 1 8466.18 8438.45 78.18 o 5 1 1 389.94 414.55 9.38 o 6 1 1 11621.05 11466.74 122.60 o 7 1 1 578.98 622.97 15.77 o 8 1 1 25.66 30.03 7.38 o 9 1 1 1301.42 1349.96 37.16 o 10 1 1 1595.48 1840.20 55.26 o -10 2 1 832.77 983.79 46.41 o -9 2 1 200.11 221.84 12.96 o -8 2 1 238.90 279.63 13.34 o -7 2 1 9399.45 9248.26 113.20 o -6 2 1 133.04 145.74 12.43 o -5 2 1 9665.84 9061.80 117.31 o -4 2 1 26666.42 26690.13 284.82 o -3 2 1 180.65 157.80 6.58 o -2 2 1 12272.61 12835.06 127.66 o -1 2 1 7633.99 8021.63 81.57 o 0 2 1 6163.86 6389.32 54.43 o 1 2 1 6353.28 6738.63 67.28 o 2 2 1 43460.03 38325.43 353.62 o 3 2 1 31.43 62.66 5.71 o 4 2 1 9792.01 9922.82 85.14 o 5 2 1 3150.95 3091.64 34.49 o 6 2 1 462.63 518.98 18.18 o 7 2 1 385.40 382.69 12.29 o 8 2 1 3511.32 3586.21 87.60 o 9 2 1 159.91 156.72 14.07 o 10 2 1 1033.35 1080.21 41.46 o -10 3 1 75.15 103.19 20.23 o -9 3 1 157.20 189.15 12.12 o -8 3 1 54.17 53.71 7.29 o -7 3 1 11.97 10.39 4.95 o -6 3 1 103.60 103.93 9.15 o -5 3 1 129.36 146.75 8.17 o -4 3 1 2423.51 2599.03 33.70 o -3 3 1 68.68 74.59 7.36 o -2 3 1 1365.55 1372.79 16.82 o -1 3 1 10663.95 11258.98 111.35 o 0 3 1 4169.43 4522.09 42.55 o 1 3 1 6390.61 6734.87 62.40 o 2 3 1 450.56 478.75 7.01 o 3 3 1 82.66 137.92 5.45 o 4 3 1 844.05 814.86 11.82 o 5 3 1 1507.36 1548.91 22.29 o 6 3 1 190.16 186.50 12.67 o 7 3 1 117.32 111.51 7.57 o 8 3 1 241.14 231.61 12.63 o 9 3 1 4.40 17.40 7.81 o 10 3 1 18.24 20.00 11.25 o -10 4 1 1598.72 1762.71 94.21 o -9 4 1 158.80 190.82 26.14 o -8 4 1 1702.80 1780.71 35.20 o -7 4 1 4571.61 4480.73 63.36 o -6 4 1 143.26 177.28 9.12 o -5 4 1 3730.59 3699.32 46.51 o -4 4 1 8483.64 8384.47 89.36 o -3 4 1 562.01 544.61 10.65 o -2 4 1 36647.36 34555.71 625.13 o -1 4 1 25051.81 22672.30 401.97 o 0 4 1 1067.54 1195.76 19.33 o 1 4 1 26180.41 24759.47 346.79 o 2 4 1 9233.25 9412.04 78.28 o 3 4 1 1374.52 1392.70 15.88 o 4 4 1 4569.52 4290.92 45.87 o 5 4 1 15854.21 15367.37 145.49 o 6 4 1 674.72 657.23 17.93 o 7 4 1 451.93 486.22 16.26 o 8 4 1 2769.36 2816.37 48.13 o 9 4 1 326.27 358.12 23.72 o 10 4 1 116.70 111.13 18.38 o -10 5 1 682.95 852.50 65.02 o -9 5 1 1568.02 1605.59 38.99 o -8 5 1 1158.00 1154.23 27.20 o -7 5 1 601.20 558.71 17.16 o -6 5 1 6115.92 5897.80 75.93 o -5 5 1 7025.82 7113.49 79.64 o -4 5 1 9705.92 10524.55 109.81 o -3 5 1 12382.45 12377.63 125.35 o -2 5 1 2866.91 2969.77 31.66 o -1 5 1 522.20 561.36 10.66 o 0 5 1 29831.80 27274.88 631.61 o 1 5 1 24677.04 23856.08 424.83 o 2 5 1 273.18 281.25 7.43 o 3 5 1 28523.70 28361.08 257.84 o 4 5 1 745.01 620.12 10.04 o 5 5 1 117.18 91.64 6.70 o 6 5 1 5910.10 5678.45 73.56 o 7 5 1 2876.00 2983.46 48.29 o 8 5 1 4.06 6.95 6.07 o 9 5 1 2378.20 2504.70 64.45 o 10 5 1 773.81 916.67 38.78 o -10 6 1 20.02 26.54 18.58 o -9 6 1 43.67 33.97 9.36 o -8 6 1 563.77 557.89 18.27 o -7 6 1 2.73 3.53 3.80 o -6 6 1 84.71 99.35 7.01 o -5 6 1 112.85 136.11 8.01 o -4 6 1 10.04 32.81 7.80 o -3 6 1 517.75 574.71 11.50 o -2 6 1 903.24 996.06 15.10 o -1 6 1 17.21 26.01 3.38 o 0 6 1 9503.18 10084.83 111.60 o 1 6 1 210.20 245.98 7.11 o 2 6 1 5.52 7.25 2.05 o 3 6 1 8.06 27.11 4.65 o 4 6 1 238.73 254.13 8.20 o 5 6 1 9.21 20.90 3.93 o 6 6 1 146.63 138.65 7.19 o 7 6 1 456.00 434.82 18.16 o 8 6 1 0.19 17.22 12.63 o 9 6 1 0.69 17.03 9.96 o 10 6 1 2.59 -1.00 11.73 o -10 7 1 543.73 631.09 39.12 o -9 7 1 1038.85 1136.60 37.42 o -8 7 1 108.68 119.81 10.76 o -7 7 1 236.38 234.79 11.33 o -6 7 1 9450.21 9259.07 102.94 o -5 7 1 3650.10 3808.59 48.20 o -4 7 1 5483.62 5639.33 64.01 o -3 7 1 12085.41 12133.18 123.71 o -2 7 1 5513.61 5972.96 78.81 o -1 7 1 94.66 113.88 3.99 o 0 7 1 11447.73 11543.59 98.43 o 1 7 1 19623.81 19354.13 195.52 o 2 7 1 249.50 197.88 4.77 o 3 7 1 21175.64 21627.75 234.42 o 4 7 1 3514.25 3464.87 43.40 o 5 7 1 1.39 15.39 6.85 o 6 7 1 1140.71 1115.56 30.64 o 7 7 1 3809.71 3826.99 66.74 o 8 7 1 2.35 4.90 5.12 o 9 7 1 1759.60 1769.15 43.03 o -10 8 1 1526.08 1512.20 62.12 o -9 8 1 62.33 54.51 15.67 o -8 8 1 4534.35 4529.63 88.40 o -7 8 1 1267.69 1329.84 25.83 o -6 8 1 428.69 445.47 13.37 o -5 8 1 1533.05 1530.33 25.16 o -4 8 1 9819.55 9714.05 103.12 o -3 8 1 2123.00 2269.49 29.98 o -2 8 1 20045.36 19798.16 178.27 o -1 8 1 20979.04 20604.10 210.63 o 0 8 1 2002.54 2097.17 25.65 o 1 8 1 17212.06 17918.97 177.36 o 2 8 1 9761.27 9870.99 110.35 o 3 8 1 1530.18 1451.09 21.52 o 4 8 1 4497.62 4469.34 53.37 o 5 8 1 14233.44 13975.03 146.41 o 6 8 1 1479.21 1452.64 32.51 o 7 8 1 5624.04 5343.68 100.29 o 8 8 1 1340.39 1307.42 42.29 o 9 8 1 70.92 84.57 11.25 o -10 9 1 30.56 66.34 23.88 o -9 9 1 64.89 68.32 15.67 o -8 9 1 590.46 619.79 26.15 o -7 9 1 17.17 27.59 5.45 o -6 9 1 1382.44 1357.74 24.88 o -5 9 1 209.30 195.61 10.88 o -4 9 1 815.06 779.34 15.75 o -3 9 1 464.86 503.11 10.38 o -2 9 1 479.69 583.61 18.79 o -1 9 1 12.35 4.79 2.89 o 0 9 1 2235.74 2273.85 23.28 o 1 9 1 2997.52 3006.12 35.89 o 2 9 1 4561.55 5132.56 71.31 o 3 9 1 554.61 510.09 11.78 o 4 9 1 155.72 159.81 9.48 o 5 9 1 542.43 539.26 13.76 o 6 9 1 217.45 243.98 16.63 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