data_2240435 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _cell_length_a 7.7256 _cell_length_b 19.0030 _cell_length_c 29.8162 _exptl_crystal_F_000 1712.00 _reflns_d_resolution_high 0.8392 _[local]_cod_data_source_file hb7343Isup2.hkl _[local]_cod_data_source_block I _shelx_title ' alex in P2(1)2(1)2(1)' _shelx_refln_list_code 4 _shelx_f_calc_maximum 531.61 _shelx_f_squared_multiplier 1.000 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x+1/2, -y, z+1/2' '-x, y+1/2, -z+1/2' '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 2 0 0 42900.07 41916.41 594.42 o 4 0 0 1134.06 1409.28 50.46 o 6 0 0 4132.53 4301.80 111.98 o 8 0 0 284.33 275.96 88.26 o 1 1 0 2440.50 2233.92 31.83 o 2 1 0 155.35 144.27 9.88 o 3 1 0 30.72 36.25 9.88 o 4 1 0 3376.36 3556.67 57.76 o 5 1 0 0.64 3.60 18.40 o 6 1 0 767.68 795.93 43.77 o 7 1 0 2.34 -29.64 29.87 o 8 1 0 229.42 183.75 74.40 o 9 1 0 1.02 107.59 75.00 o 1 2 0 39807.62 38922.61 385.14 o 2 2 0 3626.60 3282.38 43.81 o 3 2 0 690.36 693.48 22.38 o 4 2 0 5868.70 6014.01 82.49 o 5 2 0 2606.81 2605.62 54.22 o 6 2 0 1201.36 1285.96 48.90 o 7 2 0 5500.18 5565.45 117.78 o 8 2 0 67.52 80.17 46.37 o 9 2 0 419.76 510.74 85.71 o 1 3 0 2705.92 2479.21 32.34 o 2 3 0 4593.66 4470.90 55.91 o 3 3 0 2445.18 2415.30 40.57 o 4 3 0 1282.53 1368.17 34.61 o 5 3 0 278.25 315.82 25.84 o 6 3 0 65.77 70.63 24.29 o 7 3 0 32.83 -1.91 30.24 o 8 3 0 110.78 92.66 44.73 o 9 3 0 51.57 186.52 68.83 o 0 4 0 282611.41 277130.12 3853.35 o 1 4 0 14567.66 14380.44 176.82 o 2 4 0 9408.50 9276.26 112.13 o 3 4 0 2235.45 2203.72 38.43 o 4 4 0 1509.79 1662.85 39.67 o 5 4 0 232.62 214.86 21.01 o 6 4 0 2613.51 2708.30 63.26 o 7 4 0 1503.71 1445.58 60.10 o 8 4 0 41.05 150.25 50.93 o 9 4 0 275.17 348.09 74.96 o 1 5 0 1239.69 1124.00 26.98 o 2 5 0 734.75 690.95 19.95 o 3 5 0 1640.03 1609.99 32.38 o 4 5 0 646.09 623.60 27.02 o 5 5 0 1378.75 1365.35 40.91 o 6 5 0 34.26 12.09 23.10 o 7 5 0 915.95 962.88 48.43 o 8 5 0 4.35 31.69 56.08 o 0 6 0 61761.01 65611.21 913.89 o 1 6 0 10232.51 10643.60 149.74 o 2 6 0 706.10 703.48 20.03 o 3 6 0 2230.17 2368.67 39.42 o 4 6 0 81.99 96.71 15.71 o 5 6 0 69.64 83.08 19.06 o 6 6 0 357.58 418.68 52.57 o 7 6 0 2316.65 2210.83 84.47 o 8 6 0 155.27 193.54 62.56 o 1 7 0 26.89 47.10 9.45 o 2 7 0 2.90 -2.41 10.77 o 3 7 0 3062.42 3130.38 51.44 o 4 7 0 15.61 19.41 13.23 o 5 7 0 463.59 452.94 28.49 o 6 7 0 11.56 8.39 23.54 o 7 7 0 372.08 382.98 40.39 o 8 7 0 12.22 11.88 50.04 o 0 8 0 7170.82 8187.09 129.83 o 1 8 0 1080.16 1086.38 29.57 o 2 8 0 1142.42 995.23 33.34 o 3 8 0 1274.64 1250.35 36.87 o 4 8 0 4282.48 4302.27 64.20 o 5 8 0 219.97 244.69 23.25 o 6 8 0 2068.73 1971.63 54.92 o 7 8 0 1715.84 1828.46 74.60 o 8 8 0 27.43 -8.93 48.38 o 1 9 0 369.90 397.31 21.85 o 2 9 0 53.96 40.46 13.23 o 3 9 0 411.07 393.15 26.52 o 4 9 0 781.47 775.84 32.80 o 5 9 0 3060.18 3037.30 57.38 o 6 9 0 365.70 332.27 28.59 o 7 9 0 145.57 225.63 41.76 o 8 9 0 14.23 45.56 66.19 o 0 10 0 3536.26 4109.25 77.41 o 1 10 0 2606.89 2843.11 58.21 o 2 10 0 3553.96 3796.72 69.45 o 3 10 0 1.01 12.67 18.72 o 4 10 0 67.02 91.85 14.22 o 5 10 0 4.44 39.38 17.55 o 6 10 0 2942.75 2990.73 65.80 o 7 10 0 486.66 511.46 42.19 o 8 10 0 285.26 279.60 92.62 o 1 11 0 4751.46 4997.72 81.42 o 2 11 0 548.95 569.03 41.67 o 3 11 0 1121.50 1115.14 60.28 o 4 11 0 826.13 806.11 47.31 o 5 11 0 136.80 137.97 19.95 o 6 11 0 1630.92 1549.07 81.20 o 7 11 0 139.92 186.42 41.92 o 8 11 0 143.16 -16.89 132.28 o 0 12 0 5146.51 6736.86 117.78 o 1 12 0 463.77 525.52 33.77 o 2 12 0 25.13 49.35 19.38 o 3 12 0 34.26 82.27 21.59 o 4 12 0 0.50 24.88 46.72 o 5 12 0 2.56 69.47 28.13 o 6 12 0 12.52 38.12 31.27 o 7 12 0 78.69 103.29 43.58 o 1 13 0 126.92 142.55 15.18 o 2 13 0 140.04 153.43 24.17 o 3 13 0 16.83 5.99 22.07 o 4 13 0 1024.32 1027.74 73.98 o 5 13 0 101.22 112.17 66.62 o 6 13 0 2.69 52.59 42.15 o 7 13 0 10.66 71.46 65.44 o 0 14 0 5075.26 6057.59 111.89 o 1 14 0 101.59 114.39 20.99 o 2 14 0 9.54 57.58 24.76 o 3 14 0 404.20 460.62 39.95 o 4 14 0 187.25 185.69 56.56 o 5 14 0 259.61 323.47 43.92 o 6 14 0 325.44 263.50 51.59 o 7 14 0 105.14 183.42 105.59 o 1 15 0 194.48 243.42 25.68 o 2 15 0 537.91 583.73 38.59 o 3 15 0 147.75 127.21 31.22 o 4 15 0 1889.23 1794.31 73.13 o 5 15 0 788.60 706.88 57.75 o 6 15 0 1079.23 826.50 123.83 o 0 16 0 1110.16 1467.09 96.19 o 1 16 0 244.42 295.07 29.31 o 2 16 0 198.51 259.48 31.45 o 3 16 0 1014.41 1076.08 65.60 o 4 16 0 19.87 60.60 37.99 o 5 16 0 44.91 85.20 48.34 o 6 16 0 319.77 177.68 94.77 o 1 17 0 805.97 796.63 50.84 o 2 17 0 755.40 851.85 69.09 o 3 17 0 2.21 36.54 37.88 o 4 17 0 92.37 113.74 43.22 o 5 17 0 431.47 472.20 60.62 o 6 17 0 181.28 25.33 118.20 o 0 18 0 11.78 112.12 27.62 o 1 18 0 346.79 272.44 35.87 o 2 18 0 25.22 50.78 32.54 o 3 18 0 537.25 600.43 54.86 o 4 18 0 0.21 39.61 47.42 o 5 18 0 356.52 329.53 111.17 o 1 19 0 964.09 879.68 53.68 o 2 19 0 0.01 13.36 40.60 o 3 19 0 43.89 47.96 45.96 o 4 19 0 257.50 221.30 64.52 o 0 20 0 762.73 807.16 81.73 o 1 20 0 1028.45 1020.72 80.43 o 2 20 0 296.43 273.45 64.12 o 3 20 0 12.67 -23.75 52.40 o 4 20 0 15.79 41.33 87.25 o 1 21 0 161.02 238.88 80.58 o 2 21 0 8.79 73.80 50.51 o 3 21 0 0.68 37.92 68.56 o 0 22 0 604.09 582.58 140.72 o 1 22 0 65.83 47.97 87.29 o 2 22 0 0.23 11.51 76.34 o 1 0 1 3895.01 3620.46 52.65 o 2 0 1 13131.11 12057.67 145.36 o 3 0 1 3917.66 3872.88 55.33 o 4 0 1 1395.37 1398.32 35.05 o 5 0 1 96.48 136.10 20.19 o 6 0 1 10532.01 10594.99 150.04 o 7 0 1 681.23 667.67 43.05 o 8 0 1 143.55 149.01 45.74 o 9 0 1 709.05 729.75 88.29 o -9 1 1 19.61 -4.09 75.13 o -8 1 1 34.39 -19.72 42.35 o -7 1 1 1074.73 1076.98 53.85 o -6 1 1 583.18 548.70 33.87 o -5 1 1 996.20 963.41 36.75 o -4 1 1 1717.24 1760.03 39.02 o -3 1 1 1291.80 1275.97 28.56 o -2 1 1 8813.51 8213.42 106.28 o -1 1 1 301.81 268.37 9.67 o 1 1 1 302.22 269.17 10.03 o 2 1 1 8814.38 8260.39 92.74 o 3 1 1 1292.78 1242.13 28.43 o 4 1 1 1717.33 1681.62 38.62 o 5 1 1 996.45 958.09 42.03 o 6 1 1 584.36 580.94 34.51 o 7 1 1 1074.50 1147.43 55.89 o 8 1 1 34.43 31.00 47.64 o 9 1 1 19.77 20.60 75.56 o -9 2 1 258.40 292.84 78.79 o -8 2 1 42.57 155.10 49.22 o -7 2 1 25.40 -35.83 35.83 o -6 2 1 1167.51 1110.24 50.27 o -5 2 1 3384.65 3344.83 61.20 o -4 2 1 3287.75 3392.03 56.18 o -3 2 1 2798.78 2831.59 44.44 o -2 2 1 4248.59 3986.01 50.89 o -1 2 1 103180.07 99158.40 1038.08 o 0 2 1 4078.41 3919.89 73.12 o 1 2 1 103189.87 98816.83 1041.32 o 2 2 1 4245.29 3968.39 50.80 o 3 2 1 2800.16 2795.30 44.41 o 4 2 1 3285.67 3366.74 56.20 o 5 2 1 3384.77 3256.90 61.24 o 6 2 1 1167.21 1114.84 46.28 o 7 2 1 25.41 79.98 32.74 o 8 2 1 42.52 70.49 44.16 o 9 2 1 258.08 269.14 89.47 o -9 3 1 308.22 258.09 69.37 o -8 3 1 69.31 52.47 43.30 o -7 3 1 716.34 757.59 43.51 o -6 3 1 0.10 3.08 26.71 o -5 3 1 143.99 182.13 22.21 o -4 3 1 25.75 21.45 13.96 o -3 3 1 3057.70 3121.40 47.62 o -2 3 1 842.75 760.74 18.54 o -1 3 1 416.82 366.40 10.49 o 0 3 1 52.24 53.00 4.63 o 1 3 1 416.94 357.05 8.25 o 2 3 1 842.96 779.64 18.72 o 3 3 1 3056.75 3079.35 47.51 o 4 3 1 25.74 38.85 12.94 o 5 3 1 143.85 189.77 23.84 o 6 3 1 0.10 17.16 23.50 o 7 3 1 715.22 780.80 43.54 o 8 3 1 69.42 143.32 47.17 o 9 3 1 308.70 320.58 116.54 o -9 4 1 29.17 -32.45 70.50 o -8 4 1 84.12 149.45 59.07 o -7 4 1 606.72 640.31 42.05 o -6 4 1 5019.41 4928.61 95.23 o -5 4 1 644.52 682.16 33.24 o -4 4 1 543.95 491.58 25.60 o -3 4 1 3600.13 3568.87 52.08 o -2 4 1 2712.28 2453.01 38.92 o -1 4 1 1097.89 1098.30 23.85 o 0 4 1 47386.35 47106.40 493.95 o 1 4 1 1096.25 1108.78 17.22 o 2 4 1 2712.04 2434.31 35.77 o 3 4 1 3601.73 3541.02 52.09 o 4 4 1 543.67 454.92 23.28 o 5 4 1 644.19 747.87 33.80 o 6 4 1 5025.82 4857.40 87.49 o 7 4 1 607.12 585.94 40.24 o 8 4 1 83.65 160.99 44.73 o 9 4 1 29.22 140.33 70.61 o -8 5 1 214.36 164.21 45.67 o -7 5 1 364.14 383.26 37.59 o -6 5 1 1534.37 1527.69 53.28 o -5 5 1 342.06 378.57 25.10 o -4 5 1 4762.01 4893.75 70.60 o -3 5 1 2410.53 2428.03 41.77 o -2 5 1 348.23 356.65 13.19 o -1 5 1 3040.89 2794.44 54.41 o 0 5 1 134.48 123.58 9.69 o 1 5 1 3039.92 2793.20 39.30 o 2 5 1 348.30 350.91 15.34 o 3 5 1 2410.80 2321.81 40.02 o 4 5 1 4762.94 4825.30 70.77 o 5 5 1 341.94 343.36 24.28 o 6 5 1 1532.36 1426.01 54.60 o 7 5 1 364.23 432.99 37.56 o 8 5 1 214.71 220.46 58.39 o -8 6 1 169.85 248.41 54.97 o -7 6 1 330.59 308.97 49.63 o -6 6 1 3560.60 3565.31 81.23 o -5 6 1 1606.23 1513.66 49.57 o -4 6 1 572.85 566.35 25.33 o -3 6 1 357.19 305.20 16.78 o -2 6 1 3566.87 3495.82 58.58 o -1 6 1 1965.07 1980.67 41.26 o 0 6 1 26024.03 25934.36 282.18 o 1 6 1 1966.24 1986.52 29.23 o 2 6 1 3565.06 3477.12 45.76 o 3 6 1 356.92 310.09 16.97 o 4 6 1 573.38 590.18 26.12 o 5 6 1 1605.01 1506.26 42.74 o 6 6 1 3562.45 3601.43 74.59 o 7 6 1 330.90 323.32 48.88 o 8 6 1 169.72 183.23 47.45 o -8 7 1 22.13 138.99 56.13 o -7 7 1 378.34 400.49 39.20 o -6 7 1 1695.09 1734.11 70.28 o -5 7 1 12.19 8.09 20.66 o -4 7 1 1264.67 1253.05 32.80 o -3 7 1 217.74 254.56 15.49 o -2 7 1 770.79 777.31 26.66 o -1 7 1 1157.40 978.60 29.87 o 0 7 1 52.27 68.89 7.67 o 1 7 1 1157.48 992.58 21.71 o 2 7 1 770.60 803.54 32.10 o 3 7 1 217.95 242.13 14.48 o 4 7 1 1265.05 1247.91 33.38 o 5 7 1 12.13 -9.45 17.44 o 6 7 1 1694.73 1720.11 58.34 o 7 7 1 378.67 371.32 38.62 o 8 7 1 21.95 42.64 63.56 o -8 8 1 76.47 143.56 93.03 o -7 8 1 84.61 111.99 45.10 o -6 8 1 1085.78 963.26 52.90 o -5 8 1 1188.74 1169.05 40.26 o -4 8 1 218.08 230.38 17.15 o -3 8 1 2202.88 2269.21 43.19 o -2 8 1 1267.10 1267.89 34.67 o -1 8 1 2764.51 2832.61 42.44 o 0 8 1 6337.78 6838.54 78.48 o 1 8 1 2763.44 2848.65 43.56 o 2 8 1 1266.68 1277.90 35.07 o 3 8 1 2204.32 2385.74 39.23 o 4 8 1 218.45 213.13 19.55 o 5 8 1 1190.85 1081.38 40.06 o 6 8 1 1085.52 1086.45 54.11 o 7 8 1 84.62 105.11 36.64 o 8 8 1 76.47 86.48 50.30 o -8 9 1 154.27 225.64 68.44 o -7 9 1 0.27 3.44 33.44 o -6 9 1 16.02 18.54 25.43 o -5 9 1 352.51 330.23 23.20 o -4 9 1 540.66 556.86 26.94 o -3 9 1 323.95 319.80 23.89 o -2 9 1 375.74 402.18 27.78 o -1 9 1 856.72 910.84 21.31 o 0 9 1 482.08 491.91 16.93 o 1 9 1 857.49 913.29 23.87 o 2 9 1 375.94 419.04 24.64 o 3 9 1 323.73 331.38 23.53 o 4 9 1 539.62 545.62 23.25 o 5 9 1 351.88 393.58 27.46 o 6 9 1 16.12 40.56 24.14 o 7 9 1 0.27 13.56 38.31 o 8 9 1 154.16 136.97 55.18 o -8 10 1 362.12 367.11 69.35 o -7 10 1 74.60 48.68 33.35 o -6 10 1 1429.32 1357.94 63.12 o -5 10 1 574.77 544.88 32.68 o -4 10 1 608.35 585.62 36.37 o -3 10 1 392.48 374.29 29.46 o -2 10 1 354.36 350.56 26.32 o -1 10 1 4685.12 5254.35 82.65 o 0 10 1 1301.67 1281.47 26.59 o 1 10 1 4683.40 5153.62 75.95 o 2 10 1 354.01 419.04 27.27 o 3 10 1 392.55 427.73 31.12 o 4 10 1 608.46 638.14 32.65 o 5 10 1 575.86 524.83 34.30 o 6 10 1 1429.52 1333.70 55.01 o 7 10 1 74.84 132.34 36.42 o 8 10 1 362.32 474.10 69.06 o -8 11 1 179.03 472.82 140.72 o -7 11 1 480.94 534.49 51.17 o -6 11 1 257.76 231.17 50.49 o -5 11 1 329.52 300.69 23.44 o -4 11 1 88.71 91.09 26.15 o -3 11 1 1336.12 1406.86 53.16 o -2 11 1 193.25 222.36 22.87 o -1 11 1 115.25 141.61 17.25 o 0 11 1 187.24 213.67 14.72 o 1 11 1 114.80 119.02 13.43 o 2 11 1 193.65 228.35 21.68 o 3 11 1 1337.14 1370.63 45.55 o 4 11 1 88.72 83.75 32.66 o 5 11 1 329.35 349.62 22.26 o 6 11 1 257.41 213.75 23.71 o 7 11 1 480.50 558.32 51.72 o 8 11 1 179.70 70.36 140.72 o -7 12 1 65.91 53.97 39.17 o -6 12 1 237.51 249.68 23.33 o -5 12 1 682.83 611.86 46.60 o -4 12 1 301.62 247.20 29.79 o -3 12 1 565.35 549.15 37.68 o -2 12 1 729.18 757.29 39.91 o -1 12 1 528.82 546.33 30.20 o 0 12 1 493.62 495.83 22.74 o 1 12 1 529.21 512.68 25.38 o 2 12 1 728.94 750.53 42.31 o 3 12 1 565.11 594.13 37.58 o 4 12 1 301.31 312.19 30.47 o 5 12 1 682.17 709.73 48.59 o 6 12 1 237.19 229.25 24.40 o 7 12 1 66.04 147.45 42.72 o -7 13 1 91.06 136.91 87.50 o -6 13 1 58.70 37.99 153.38 o -5 13 1 1188.80 1140.36 82.77 o -4 13 1 65.31 95.21 35.35 o -3 13 1 656.97 637.76 39.42 o -2 13 1 51.20 67.32 20.72 o -1 13 1 383.98 433.25 19.16 o 0 13 1 1340.12 1406.22 33.18 o 1 13 1 384.28 424.56 23.58 o 2 13 1 51.14 67.80 20.35 o 3 13 1 656.60 683.79 60.53 o 4 13 1 65.17 57.49 23.86 o 5 13 1 1187.93 1189.28 89.34 o 6 13 1 58.62 161.69 48.59 o 7 13 1 91.14 174.86 74.87 o -7 14 1 23.75 84.17 113.50 o -6 14 1 773.07 739.81 75.96 o -5 14 1 120.81 72.91 51.67 o -4 14 1 52.96 43.86 33.66 o -3 14 1 506.57 557.04 37.79 o -2 14 1 1882.77 1877.50 61.07 o -1 14 1 3004.22 3219.96 58.53 o 0 14 1 58.56 62.78 14.19 o 1 14 1 3003.34 3134.57 60.07 o 2 14 1 1882.78 1831.52 56.02 o 3 14 1 506.94 506.97 52.23 o 4 14 1 53.14 65.77 30.32 o 5 14 1 120.51 68.68 49.48 o 6 14 1 773.50 708.97 75.56 o 7 14 1 23.84 -31.12 87.50 o -6 15 1 191.64 232.13 66.33 o -5 15 1 19.01 11.10 47.06 o -4 15 1 453.04 472.87 43.80 o -3 15 1 68.51 69.57 30.67 o -2 15 1 31.49 51.13 28.32 o -1 15 1 387.31 360.97 20.12 o 0 15 1 267.51 305.19 20.54 o 1 15 1 387.24 410.22 23.41 o 2 15 1 31.57 56.19 23.94 o 3 15 1 68.57 111.24 31.31 o 4 15 1 454.10 449.03 42.33 o 5 15 1 18.93 38.46 47.12 o 6 15 1 191.96 145.39 51.61 o -6 16 1 37.31 130.72 105.84 o -5 16 1 150.20 229.72 50.75 o -4 16 1 399.44 453.71 48.12 o -3 16 1 447.55 410.62 50.30 o -2 16 1 104.57 122.33 29.79 o -1 16 1 1856.75 1841.25 91.94 o 0 16 1 261.53 274.25 19.60 o 1 16 1 1857.11 1852.41 61.04 o 2 16 1 104.73 137.14 28.05 o 3 16 1 447.18 416.57 38.40 o 4 16 1 399.58 371.31 43.67 o 5 16 1 150.41 160.68 60.87 o 6 16 1 37.25 123.12 63.67 o -6 17 1 51.05 138.75 96.13 o -5 17 1 450.22 381.90 67.96 o -4 17 1 210.55 197.08 45.84 o -3 17 1 213.86 279.90 54.70 o -2 17 1 1207.04 1140.08 58.03 o -1 17 1 178.92 178.52 31.74 o 0 17 1 18.42 1.59 16.51 o 1 17 1 179.20 169.26 33.73 o 2 17 1 1206.60 1156.69 67.95 o 3 17 1 213.66 134.45 37.39 o 4 17 1 210.65 238.98 50.92 o 5 17 1 450.26 464.01 60.04 o 6 17 1 50.95 132.28 121.02 o -5 18 1 211.81 185.37 68.75 o -4 18 1 190.49 177.99 47.35 o -3 18 1 567.11 565.45 51.10 o -2 18 1 695.44 744.47 61.53 o -1 18 1 27.87 30.37 28.75 o 0 18 1 876.95 870.22 33.59 o 1 18 1 27.99 -21.22 27.58 o 2 18 1 695.68 640.71 51.51 o 3 18 1 567.24 499.21 49.44 o 4 18 1 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