data_2240606 _cell_angle_alpha 90.000 _cell_angle_beta 103.318 _cell_angle_gamma 90.000 _cell_length_a 8.4299 _cell_length_b 14.6789 _cell_length_c 8.8096 _exptl_crystal_F_000 736.00 _reflns_d_resolution_high 0.6252 _cod_data_source_file lh5759Isup2.hkl _cod_data_source_block I _shelx_title ' import in P 21/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 231.34 _shelx_f_squared_multiplier 1.000 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 19550.80 21447.88 346.13 o 2 0 0 9924.54 10332.33 112.72 o 3 0 0 12497.49 11846.32 133.14 o 4 0 0 45621.70 48057.82 484.28 o 5 0 0 4460.07 4541.19 73.72 o 6 0 0 1896.30 1906.30 50.10 o 7 0 0 10663.93 10671.50 147.62 o 8 0 0 9557.96 10227.32 150.13 o 9 0 0 1801.41 1603.87 59.14 o 10 0 0 783.48 802.49 44.57 o 11 0 0 4399.44 4385.91 114.42 o 12 0 0 3392.47 3232.19 105.89 o 13 0 0 162.32 305.21 97.76 o 1 1 0 24440.56 25479.12 636.33 o 2 1 0 14590.54 15138.02 112.27 o 3 1 0 9841.36 10115.80 82.64 o 4 1 0 105.39 125.55 12.05 o 5 1 0 13255.56 13418.90 113.86 o 6 1 0 11579.01 11665.51 106.77 o 7 1 0 2795.19 2710.32 45.55 o 8 1 0 1148.38 1147.43 34.58 o 9 1 0 6521.86 6360.56 77.47 o 10 1 0 5668.37 5675.41 72.85 o 11 1 0 1368.62 1400.02 53.01 o 12 1 0 1098.55 1074.11 56.66 o 13 1 0 3118.79 3032.66 125.22 o 0 2 0 25085.78 26057.52 208.83 o 1 2 0 11575.57 11950.93 95.45 o 2 2 0 5116.67 5472.83 48.09 o 3 2 0 4689.43 4763.76 47.30 o 4 2 0 40157.30 42478.39 305.50 o 5 2 0 8518.13 8782.22 84.89 o 6 2 0 49.61 32.23 11.96 o 7 2 0 5313.92 5247.77 73.12 o 8 2 0 6255.22 6411.86 78.63 o 9 2 0 847.74 864.59 32.38 o 10 2 0 212.70 203.79 20.30 o 11 2 0 4446.73 4768.61 84.80 o 12 2 0 1221.86 1295.68 60.89 o 13 2 0 167.21 183.57 48.60 o 1 3 0 897.78 889.55 17.65 o 2 3 0 4266.27 4337.55 41.79 o 3 3 0 1270.69 1307.35 23.64 o 4 3 0 127.58 158.06 12.72 o 5 3 0 703.13 735.14 22.73 o 6 3 0 4665.80 4707.13 58.14 o 7 3 0 636.70 699.01 26.78 o 8 3 0 230.43 194.66 18.55 o 9 3 0 347.61 308.33 22.09 o 10 3 0 1358.91 1371.04 51.60 o 11 3 0 1.15 0.97 20.17 o 12 3 0 406.63 403.94 40.13 o 13 3 0 905.70 802.06 148.62 o 0 4 0 29.63 6.18 9.51 o 1 4 0 146.42 134.63 10.72 o 2 4 0 480.97 470.13 14.72 o 3 4 0 6763.72 6959.71 63.99 o 4 4 0 50.97 62.03 11.37 o 5 4 0 384.01 376.12 17.65 o 6 4 0 328.63 320.59 18.80 o 7 4 0 523.38 495.88 22.94 o 8 4 0 10.99 25.02 14.08 o 9 4 0 262.59 215.27 20.46 o 10 4 0 0.25 -5.87 16.38 o 11 4 0 0.62 1.51 17.89 o 12 4 0 78.74 109.93 33.83 o 1 5 0 2349.59 2453.94 42.18 o 2 5 0 165.05 126.21 11.27 o 3 5 0 2808.01 2892.30 34.44 o 4 5 0 138.75 155.83 13.29 o 5 5 0 1615.94 1513.33 29.43 o 6 5 0 2653.60 2585.30 40.67 o 7 5 0 1442.45 1365.33 34.63 o 8 5 0 36.44 36.33 14.60 o 9 5 0 679.80 644.58 30.21 o 10 5 0 1208.20 1248.64 46.02 o 11 5 0 226.47 252.52 27.22 o 12 5 0 1.82 -26.93 28.29 o 0 6 0 34338.77 35594.24 354.39 o 1 6 0 1244.10 1095.92 20.97 o 2 6 0 1528.95 1509.24 25.58 o 3 6 0 7698.27 7945.25 68.57 o 4 6 0 19278.27 19345.97 143.87 o 5 6 0 1985.36 2040.32 34.30 o 6 6 0 8.37 -0.12 11.91 o 7 6 0 2645.03 2585.76 44.40 o 8 6 0 1722.86 1714.54 60.21 o 9 6 0 85.08 102.08 19.41 o 10 6 0 151.22 175.35 23.31 o 11 6 0 1995.51 2045.17 60.75 o 12 6 0 614.90 639.26 52.47 o 1 7 0 15225.95 15634.17 122.09 o 2 7 0 25782.83 26041.90 194.43 o 3 7 0 7327.21 7361.14 76.45 o 4 7 0 113.51 117.38 12.71 o 5 7 0 7537.90 7618.86 74.45 o 6 7 0 11873.49 11801.00 105.69 o 7 7 0 2833.74 2801.59 47.19 o 8 7 0 642.39 642.27 28.69 o 9 7 0 2796.38 2828.40 58.88 o 10 7 0 4575.05 4556.58 78.38 o 11 7 0 1273.76 1271.85 60.19 o 12 7 0 826.30 933.18 61.09 o 0 8 0 50979.68 53750.12 532.31 o 1 8 0 7572.11 7692.04 65.07 o 2 8 0 84.80 47.58 11.78 o 3 8 0 8105.68 8006.56 72.06 o 4 8 0 17612.61 17687.06 136.78 o 5 8 0 3989.01 3971.81 50.85 o 6 8 0 1038.94 1059.34 31.32 o 7 8 0 12071.25 12103.34 113.06 o 8 8 0 7386.33 7542.23 86.04 o 9 8 0 1852.17 1869.15 56.07 o 10 8 0 464.84 456.28 35.94 o 11 8 0 5189.78 5454.73 117.78 o 12 8 0 1737.80 1709.93 79.07 o 1 9 0 10698.77 10757.34 92.24 o 2 9 0 18847.72 18832.30 150.10 o 3 9 0 9824.82 10279.53 94.50 o 4 9 0 108.34 99.37 15.00 o 5 9 0 5900.60 5835.58 69.69 o 6 9 0 14872.98 15079.80 129.82 o 7 9 0 3379.93 3460.36 54.05 o 8 9 0 273.92 312.24 25.54 o 9 9 0 3698.85 3800.56 71.64 o 10 9 0 4922.12 4987.37 111.06 o 11 9 0 507.29 577.49 59.13 o 12 9 0 1646.79 1721.99 105.70 o 0 10 0 15112.61 15139.36 169.69 o 1 10 0 5697.63 5810.43 64.97 o 2 10 0 1160.54 1141.97 26.94 o 3 10 0 6011.36 5838.19 74.81 o 4 10 0 11975.38 11965.78 104.05 o 5 10 0 3500.86 3449.06 49.74 o 6 10 0 1480.37 1460.12 37.46 o 7 10 0 4701.96 4842.97 65.77 o 8 10 0 4530.29 4632.16 74.52 o 9 10 0 998.04 1056.93 50.60 o 10 10 0 807.92 837.03 46.97 o 11 10 0 2913.31 3033.69 90.80 o 1 11 0 5219.87 5149.29 61.55 o 2 11 0 5672.06 5461.34 66.39 o 3 11 0 2144.03 2078.71 37.98 o 4 11 0 14.28 1.69 11.91 o 5 11 0 2274.63 2234.02 41.65 o 6 11 0 1687.91 1631.94 39.29 o 7 11 0 135.04 95.14 19.55 o 8 11 0 550.54 529.63 44.07 o 9 11 0 1334.23 1374.75 61.15 o 10 11 0 1684.00 1701.32 70.56 o 11 11 0 103.64 121.06 41.47 o 0 12 0 168.74 127.77 34.00 o 1 12 0 835.48 807.77 25.36 o 2 12 0 104.02 104.92 12.94 o 3 12 0 402.35 434.89 28.68 o 4 12 0 346.60 290.20 18.83 o 5 12 0 547.67 491.43 23.90 o 6 12 0 193.20 197.34 23.34 o 7 12 0 143.33 104.95 20.28 o 8 12 0 247.11 258.35 40.85 o 9 12 0 148.89 159.71 32.92 o 10 12 0 205.06 199.96 34.73 o 11 12 0 75.05 8.42 37.31 o 1 13 0 1183.11 1131.23 29.73 o 2 13 0 746.41 654.63 26.01 o 3 13 0 996.99 976.63 28.88 o 4 13 0 3.86 -2.09 14.61 o 5 13 0 27.55 32.36 15.51 o 6 13 0 103.15 111.03 19.69 o 7 13 0 108.31 86.52 26.19 o 8 13 0 1.89 -23.40 23.40 o 9 13 0 3.41 -3.11 25.02 o 10 13 0 119.41 92.74 33.74 o 0 14 0 6331.49 6379.61 146.07 o 1 14 0 749.73 706.32 46.31 o 2 14 0 278.41 319.59 25.10 o 3 14 0 716.99 659.97 25.49 o 4 14 0 4947.22 5004.18 69.88 o 5 14 0 123.23 112.48 20.17 o 6 14 0 188.07 161.35 26.17 o 7 14 0 1488.49 1499.16 67.84 o 8 14 0 1103.61 920.61 59.45 o 9 14 0 78.13 118.47 31.00 o 10 14 0 142.69 178.39 39.49 o 1 15 0 4535.03 4495.99 76.42 o 2 15 0 6556.23 6688.26 98.89 o 3 15 0 4941.66 4941.63 97.44 o 4 15 0 248.35 236.18 23.20 o 5 15 0 2096.63 2077.88 61.78 o 6 15 0 4025.31 4061.36 87.26 o 7 15 0 1645.55 1650.18 62.46 o 8 15 0 222.68 224.66 35.67 o 9 15 0 2031.71 2125.86 76.96 o 10 15 0 2682.14 2726.70 183.74 o 0 16 0 13134.07 13743.37 329.65 o 1 16 0 1945.87 1994.67 80.17 o 2 16 0 15.02 14.65 27.91 o 3 16 0 4639.22 4677.52 122.37 o 4 16 0 7059.85 7185.51 115.59 o 5 16 0 2759.35 2719.89 74.08 o 6 16 0 743.69 633.55 51.64 o 7 16 0 4058.79 4185.39 111.19 o 8 16 0 3485.48 3475.39 106.73 o 9 16 0 991.18 986.16 70.58 o 1 17 0 4774.12 5174.79 130.81 o 2 17 0 8568.07 8444.91 174.82 o 3 17 0 2472.19 2607.56 151.47 o 4 17 0 435.42 476.88 47.34 o 5 17 0 4541.34 4859.15 99.22 o 6 17 0 8678.90 8849.60 140.95 o 7 17 0 1778.43 1751.12 69.21 o 8 17 0 98.77 86.83 39.41 o 9 17 0 1603.38 1477.74 164.54 o 0 18 0 4443.18 4816.80 181.87 o 1 18 0 5034.75 5113.81 202.90 o 2 18 0 509.57 451.80 53.64 o 3 18 0 3047.34 3147.49 108.49 o 4 18 0 4418.32 4531.65 113.22 o 5 18 0 1856.58 2047.44 85.07 o 6 18 0 613.13 561.16 44.82 o 7 18 0 2365.33 2340.60 98.52 o 8 18 0 1579.46 1714.48 74.26 o 1 19 0 1170.80 1236.53 79.90 o 2 19 0 3498.19 3474.94 116.94 o 3 19 0 675.54 603.82 90.37 o 4 19 0 7.52 -28.10 31.02 o 5 19 0 1555.93 1526.46 79.08 o 6 19 0 2407.63 2340.62 92.69 o 7 19 0 361.74 353.56 77.69 o 0 20 0 284.13 284.18 69.34 o 1 20 0 309.20 357.41 52.04 o 2 20 0 18.73 6.63 35.83 o 3 20 0 270.68 189.23 47.56 o 4 20 0 80.67 78.18 36.72 o 5 20 0 507.86 393.18 73.79 o 6 20 0 110.22 69.07 37.51 o 1 21 0 9.00 -14.46 35.20 o 2 21 0 5.47 33.29 40.44 o 3 21 0 9.05 -3.63 34.01 o 4 21 0 0.40 3.68 35.95 o 5 21 0 34.75 -1.00 35.66 o 0 22 0 1442.78 1277.09 123.33 o 1 22 0 417.16 543.74 116.23 o 2 22 0 15.29 -37.85 37.85 o 3 22 0 409.90 455.60 52.03 o 4 22 0 786.52 721.39 62.67 o 1 23 0 734.81 771.51 74.75 o 2 23 0 1745.18 1583.85 98.53 o -13 1 1 219.09 174.53 31.30 o -12 1 1 489.69 510.64 37.53 o -11 1 1 298.91 324.93 30.44 o -10 1 1 0.71 -15.92 15.92 o -9 1 1 673.76 657.03 27.21 o -8 1 1 452.30 463.46 22.42 o -7 1 1 133.55 120.44 14.59 o -6 1 1 32.07 29.21 10.97 o -5 1 1 2473.79 2462.44 34.04 o -4 1 1 3834.75 3957.16 44.70 o -3 1 1 1105.83 1000.68 18.79 o -2 1 1 141.40 164.93 8.56 o -1 1 1 7801.54 8017.94 88.52 o 1 1 1 1073.26 1088.97 22.07 o 2 1 1 12248.20 12815.20 97.48 o 3 1 1 10442.82 10708.43 87.71 o 4 1 1 6641.33 7034.43 66.84 o 5 1 1 1691.27 1663.25 31.08 o 6 1 1 160.96 145.55 15.02 o 7 1 1 2445.50 2372.92 43.57 o 8 1 1 328.33 316.90 22.62 o 9 1 1 399.98 427.14 26.63 o 10 1 1 83.11 83.73 21.73 o 11 1 1 630.18 638.51 37.82 o 12 1 1 10.87 -38.49 54.56 o -13 2 1 883.12 907.28 56.76 o -12 2 1 330.67 340.63 33.81 o -11 2 1 1036.70 1032.03 62.10 o -10 2 1 3841.03 3802.63 63.90 o -9 2 1 664.73 728.66 29.06 o -8 2 1 1200.72 1138.11 30.55 o -7 2 1 6785.55 6835.49 71.86 o -6 2 1 9545.72 9789.62 86.96 o -5 2 1 6069.64 6262.66 59.89 o -4 2 1 551.72 632.29 18.37 o -3 2 1 7221.59 7296.48 59.13 o -2 2 1 1012.47 953.44 15.30 o -1 2 1 199.45 197.31 13.17 o 0 2 1 6027.89 6037.09 45.62 o 1 2 1 17468.10 18048.74 119.68 o 2 2 1 14389.33 14649.88 110.55 o 3 2 1 245.57 264.28 13.18 o 4 2 1 5620.65 5793.79 58.63 o 5 2 1 11144.64 11214.98 100.50 o 6 2 1 2194.22 2194.36 38.78 o 7 2 1 16.41 24.99 17.12 o 8 2 1 6313.31 6190.88 77.99 o 9 2 1 4767.65 4881.56 72.06 o 10 2 1 655.58 701.00 38.30 o 11 2 1 3.36 -18.51 39.54 o 12 2 1 2997.09 2980.95 223.65 o -13 3 1 1221.34 1261.83 63.48 o -12 3 1 3614.92 3720.11 79.30 o -11 3 1 3281.44 3505.14 73.01 o -10 3 1 17.41 30.50 17.00 o -9 3 1 5474.29 5618.04 68.02 o -8 3 1 8649.14 8667.82 84.17 o -7 3 1 1834.50 1712.45 34.93 o -6 3 1 2179.11 2117.85 35.10 o -5 3 1 10466.07 10746.10 89.51 o -4 3 1 14560.29 14616.31 109.79 o -3 3 1 2856.68 3103.96 33.26 o -2 3 1 26666.76 28288.98 186.78 o -1 3 1 23743.66 23940.56 372.91 o 0 3 1 28133.17 29427.59 205.14 o 1 3 1 6499.00 6761.05 59.94 o 2 3 1 7531.76 7544.66 63.95 o 3 3 1 30565.08 32107.99 233.22 o 4 3 1 9597.70 9733.78 86.62 o 5 3 1 436.73 433.09 18.96 o 6 3 1 3992.46 4077.05 54.46 o 7 3 1 12091.24 11952.67 115.55 o 8 3 1 4823.58 4886.83 68.28 o 9 3 1 1201.51 1216.64 40.08 o 10 3 1 2988.91 2961.40 56.26 o 11 3 1 4419.49 4548.97 98.70 o 12 3 1 1242.22 1233.97 200.63 o -13 4 1 1757.95 1688.08 70.66 o -12 4 1 326.49 319.03 32.99 o -11 4 1 4589.97 4622.59 83.84 o -10 4 1 8209.01 8330.06 99.03 o -9 4 1 5495.12 5587.85 71.88 o -8 4 1 805.75 786.73 29.14 o -7 4 1 7761.12 7948.77 80.32 o -6 4 1 8232.37 8115.11 77.24 o -5 4 1 1230.32 1229.51 29.83 o -4 4 1 3003.46 3038.49 36.47 o -3 4 1 43934.49 45860.15 301.45 o -2 4 1 22488.71 22594.90 153.22 o -1 4 1 14.03 4.03 7.58 o 0 4 1 3673.22 3999.29 32.28 o 1 4 1 52510.76 53062.23 402.45 o 2 4 1 3814.94 3833.55 40.20 o 3 4 1 87.35 40.90 9.98 o 4 4 1 12248.17 12398.67 105.83 o 5 4 1 19743.95 20055.39 162.40 o 6 4 1 9159.31 9389.04 93.58 o 7 4 1 0.92 -1.89 13.35 o 8 4 1 9926.78 9936.10 167.37 o 9 4 1 10528.40 10597.84 116.31 o 10 4 1 2751.45 2793.43 57.43 o 11 4 1 62.35 53.08 26.48 o 12 4 1 4208.17 4354.97 166.76 o -13 5 1 2028.48 2092.48 134.13 o -12 5 1 3433.53 3370.57 77.06 o -11 5 1 2981.71 3034.99 69.25 o -10 5 1 255.88 261.75 24.22 o -9 5 1 3782.53 3749.12 78.01 o -8 5 1 9114.20 9238.15 94.00 o -7 5 1 1520.00 1506.60 34.01 o -6 5 1 1416.28 1449.28 30.88 o -5 5 1 7990.33 7945.29 101.45 o -4 5 1 21658.60 21991.49 158.11 o -3 5 1 609.94 559.38 20.81 o -2 5 1 13590.11 14195.95 110.68 o -1 5 1 24158.54 23582.21 171.56 o 0 5 1 22465.64 22049.93 257.57 o 1 5 1 38.61 -0.92 7.82 o 2 5 1 28909.66 29999.67 218.44 o 3 5 1 22586.21 22441.65 171.15 o 4 5 1 8362.97 8485.46 80.03 o 5 5 1 2538.90 2538.97 40.47 o 6 5 1 9455.99 9596.24 96.21 o 7 5 1 13758.34 13677.62 129.47 o 8 5 1 2860.81 2978.07 53.87 o 9 5 1 886.68 877.72 33.99 o 10 5 1 4296.68 4331.58 76.01 o 11 5 1 4566.66 4708.02 102.66 o 12 5 1 1315.18 1342.17 91.62 o -12 6 1 50.98 77.88 28.04 o -11 6 1 1418.14 1399.50 78.75 o -10 6 1 3579.30 3537.83 63.23 o -9 6 1 1069.20 1117.98 51.21 o -8 6 1 230.19 239.95 19.90 o -7 6 1 6661.94 6658.42 73.15 o -6 6 1 4340.35 4278.69 53.16 o -5 6 1 2464.66 2431.23 36.59 o -4 6 1 93.54 96.62 11.09 o -3 6 1 22399.45 23048.32 162.55 o -2 6 1 7191.21 7093.97 64.32 o -1 6 1 1744.45 1680.90 25.15 o 0 6 1 2869.92 2730.06 34.47 o 1 6 1 25642.97 26389.94 184.03 o 2 6 1 22456.07 23557.49 211.12 o 3 6 1 412.69 397.47 16.47 o 4 6 1 2394.68 2261.96 49.49 o 5 6 1 13341.85 13510.92 159.88 o 6 6 1 4803.38 4813.67 62.40 o 7 6 1 34.78 37.26 14.54 o 8 6 1 3223.68 3198.12 53.33 o 9 6 1 3975.03 3891.74 61.91 o 10 6 1 962.19 962.19 80.73 o 11 6 1 132.67 131.24 31.41 o 12 6 1 1901.47 1963.51 154.50 o -12 7 1 1223.62 1207.44 60.53 o -11 7 1 235.95 212.95 30.19 o -10 7 1 5.36 -12.35 15.70 o -9 7 1 2889.34 2845.69 54.68 o -8 7 1 1564.00 1566.29 43.03 o -7 7 1 688.82 589.25 24.75 o -6 7 1 898.33 808.78 26.25 o -5 7 1 5268.87 5450.98 59.00 o -4 7 1 3006.19 2925.09 41.03 o -3 7 1 989.71 1056.87 22.82 o -2 7 1 2847.74 2720.08 44.40 o -1 7 1 1494.92 1421.78 24.67 o 0 7 1 458.89 453.47 16.51 o 1 7 1 177.05 199.13 10.04 o 2 7 1 3362.24 3459.40 40.93 o 3 7 1 4456.92 4500.12 51.56 o 4 7 1 277.60 289.96 17.55 o 5 7 1 157.08 155.79 16.32 o 6 7 1 3851.14 3875.53 58.08 o 7 7 1 3868.59 3804.72 55.60 o 8 7 1 1325.52 1271.08 37.37 o 9 7 1 178.57 167.02 22.52 o 10 7 1 1485.15 1566.55 68.50 o 11 7 1 1517.44 1500.70 112.13 o 12 7 1 310.15 228.78 50.60 o -12 8 1 35.05 -19.61 29.83 o -11 8 1 169.03 176.74 29.07 o -10 8 1 358.18 324.83 32.70 o -9 8 1 294.33 303.36 24.80 o -8 8 1 82.58 81.59 17.50 o -7 8 1 307.93 329.36 23.75 o -6 8 1 1003.15 964.72 28.75 o -5 8 1 202.06 226.49 16.36 o -4 8 1 579.32 582.75 20.45 o -3 8 1 27.59 10.48 9.64 o -2 8 1 424.28 414.39 16.92 o -1 8 1 59.60 56.63 10.77 o 0 8 1 1338.71 1346.89 26.46 o 1 8 1 373.30 349.09 13.64 o 2 8 1 2345.57 2378.16 43.70 o 3 8 1 1738.61 1703.49 29.68 o 4 8 1 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