data_2020335 _cell_angle_alpha 90.000 _cell_angle_beta 108.021 _cell_angle_gamma 90.000 _cell_length_a 9.8154 _cell_length_b 9.9532 _cell_length_c 14.3440 _exptl_crystal_F_000 800.00 _reflns_d_resolution_high 0.8198 _cod_data_source_file uk3121IIsup4.hkl _cod_data_source_block II _shelx_title ' 6 in P2(1)/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 264.65 _shelx_f_squared_multiplier 1.000 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -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 2 0 0 4.57 318.75 43.29 o 4 0 0 696.68 335.90 40.33 o 6 0 0 123.43 130.73 35.81 o 8 0 0 3868.91 3700.81 53.26 o 10 0 0 55.61 78.49 28.76 o 2 1 0 100.22 89.16 24.44 o 3 1 0 2634.50 1771.98 178.40 o 4 1 0 7129.57 7266.27 156.13 o 5 1 0 10075.23 10139.09 730.93 o 6 1 0 1219.85 1360.22 41.06 o 7 1 0 3042.39 3129.87 154.09 o 8 1 0 602.62 585.33 51.13 o 9 1 0 1458.25 1524.70 108.10 o 10 1 0 22.98 26.57 23.61 o 11 1 0 9.92 6.61 17.75 o 0 2 0 813.57 218.79 35.69 o 1 2 0 18.96 84.61 27.55 o 2 2 0 47934.91 54661.00 4440.49 o 3 2 0 2216.23 2648.36 198.47 o 4 2 0 266.44 189.59 29.47 o 5 2 0 2300.91 2874.14 342.51 o 6 2 0 2730.81 2883.89 201.16 o 7 2 0 521.51 577.91 29.00 o 8 2 0 107.93 129.13 25.54 o 9 2 0 7.26 38.59 24.59 o 10 2 0 1135.72 1077.18 124.26 o 11 2 0 34.13 33.76 76.14 o 1 3 0 17081.20 18940.36 633.00 o 2 3 0 2329.47 2335.93 338.53 o 3 3 0 13.23 285.32 31.03 o 4 3 0 1831.43 2523.30 191.83 o 5 3 0 3321.76 2971.34 502.87 o 6 3 0 2023.43 2058.74 180.62 o 7 3 0 3749.81 4045.37 413.95 o 8 3 0 868.01 905.48 71.13 o 9 3 0 27.27 51.55 25.96 o 10 3 0 110.97 72.77 24.33 o 11 3 0 520.67 613.56 94.07 o 0 4 0 42705.02 50303.78 215.60 o 1 4 0 169.25 297.36 32.03 o 2 4 0 1805.95 1142.49 76.90 o 3 4 0 3199.80 3499.93 415.66 o 4 4 0 796.19 868.45 32.74 o 5 4 0 3481.33 4204.52 615.73 o 6 4 0 19.86 52.36 26.36 o 7 4 0 1249.90 1352.64 97.84 o 8 4 0 1394.85 1616.19 91.09 o 9 4 0 214.64 188.40 40.04 o 10 4 0 75.91 145.71 76.71 o 1 5 0 1288.97 1507.86 76.71 o 2 5 0 22.86 44.83 30.49 o 3 5 0 6843.38 7015.69 616.34 o 4 5 0 1226.32 1165.30 62.53 o 5 5 0 2000.48 1897.74 198.39 o 6 5 0 1172.51 1196.98 82.12 o 7 5 0 2.13 34.77 30.18 o 8 5 0 241.66 219.47 50.30 o 9 5 0 2219.48 2634.45 90.36 o 10 5 0 17.29 155.50 73.67 o 0 6 0 1770.13 1537.02 53.34 o 1 6 0 4864.82 5665.75 190.71 o 2 6 0 5051.74 5056.92 69.85 o 3 6 0 2199.16 2553.07 53.64 o 4 6 0 570.30 482.78 34.75 o 5 6 0 6108.54 5812.40 473.12 o 6 6 0 149.70 164.08 38.12 o 7 6 0 1859.07 1720.11 167.47 o 8 6 0 540.26 456.53 44.16 o 9 6 0 0.65 61.43 72.93 o 1 7 0 3077.87 3392.88 272.73 o 2 7 0 38.63 32.59 29.32 o 3 7 0 4.95 20.98 25.30 o 4 7 0 3805.66 3758.07 112.55 o 5 7 0 547.91 549.05 28.66 o 6 7 0 18.78 50.46 26.65 o 7 7 0 1469.25 1446.21 151.28 o 8 7 0 96.69 101.55 27.76 o 9 7 0 22.96 33.46 70.18 o 0 8 0 1342.43 1446.21 41.32 o 1 8 0 3.01 53.15 30.45 o 2 8 0 3053.47 3377.06 136.55 o 3 8 0 1516.23 1460.03 84.13 o 4 8 0 87.73 67.87 25.80 o 5 8 0 219.64 181.78 23.75 o 6 8 0 83.25 114.00 41.42 o 7 8 0 382.13 316.62 51.74 o 8 8 0 173.85 117.38 24.06 o 1 9 0 190.72 238.83 34.24 o 2 9 0 1014.49 1022.76 146.30 o 3 9 0 2119.36 2020.28 38.74 o 4 9 0 108.68 123.33 26.38 o 5 9 0 363.51 476.48 27.96 o 6 9 0 1853.52 1611.26 193.77 o 7 9 0 304.36 223.66 21.73 o 0 10 0 2135.66 2048.34 43.18 o 1 10 0 368.83 391.11 56.31 o 2 10 0 18.93 7.29 28.47 o 3 10 0 29.80 71.97 27.35 o 4 10 0 334.68 296.98 49.49 o 5 10 0 91.63 122.56 30.04 o 6 10 0 7.69 18.63 20.71 o 1 11 0 2.52 25.28 27.67 o 2 11 0 58.46 45.83 34.83 o 3 11 0 41.20 97.52 46.18 o 4 11 0 606.36 437.61 50.67 o 0 12 0 116.61 75.23 27.15 o 1 12 0 77.33 65.96 39.17 o -11 0 1 975.68 891.70 108.91 o -9 0 1 158.47 200.52 33.61 o -7 0 1 1001.40 820.09 80.16 o -5 0 1 12676.83 13542.67 715.83 o -3 0 1 4384.76 6158.78 250.88 o 3 0 1 10925.58 10441.35 96.29 o 5 0 1 1329.72 1082.70 72.93 o 7 0 1 5557.46 5869.83 66.13 o 9 0 1 830.91 804.31 75.64 o 11 0 1 4.94 25.08 23.85 o -11 1 1 112.33 158.86 85.42 o -10 1 1 394.46 483.58 72.32 o -9 1 1 1330.28 1274.16 69.05 o -8 1 1 682.42 720.39 30.14 o -7 1 1 8119.27 9523.51 325.00 o -6 1 1 2079.07 2086.31 61.62 o -5 1 1 3066.53 3336.75 167.36 o -4 1 1 2018.84 1380.67 72.55 o -3 1 1 27.32 180.45 30.15 o -2 1 1 4909.41 2211.46 154.50 o 1 1 1 2435.56 2596.44 161.96 o 2 1 1 2662.13 1923.50 75.21 o 3 1 1 5995.81 6666.14 524.67 o 4 1 1 375.48 444.16 55.17 o 5 1 1 10893.40 14295.77 1217.62 o 6 1 1 25.67 158.23 27.47 o 7 1 1 401.98 536.95 28.53 o 8 1 1 330.63 328.98 29.73 o 9 1 1 0.94 29.45 21.25 o 10 1 1 487.16 522.77 37.05 o 11 1 1 274.86 166.14 37.04 o -11 2 1 101.93 129.32 106.91 o -10 2 1 152.64 137.86 73.26 o -9 2 1 1387.72 1423.48 161.99 o -8 2 1 263.27 295.58 28.05 o -7 2 1 4371.74 4308.77 265.58 o -6 2 1 2924.50 3386.73 304.32 o -5 2 1 151.27 98.48 31.76 o -4 2 1 229.07 262.15 31.85 o -3 2 1 6811.18 6230.64 606.01 o -2 2 1 11194.46 15034.50 1109.53 o -1 2 1 3973.25 4018.04 199.02 o 0 2 1 1527.77 1787.67 50.33 o 1 2 1 216.78 860.24 36.51 o 2 2 1 7584.89 8041.55 574.06 o 3 2 1 8735.99 7704.63 919.31 o 4 2 1 1287.75 1776.73 121.19 o 5 2 1 6011.95 4878.49 199.53 o 6 2 1 724.62 849.87 66.94 o 7 2 1 1.49 15.04 22.82 o 8 2 1 20.42 51.15 25.86 o 9 2 1 1683.14 1704.03 88.38 o 10 2 1 35.99 36.46 21.49 o 11 2 1 69.79 149.79 129.76 o -11 3 1 208.66 167.45 88.88 o -10 3 1 61.65 63.21 76.05 o -9 3 1 609.16 526.91 71.22 o -8 3 1 291.28 285.17 31.35 o -7 3 1 1135.51 1282.03 97.21 o -6 3 1 382.81 374.18 37.59 o -5 3 1 793.71 961.94 99.33 o -4 3 1 8212.30 7145.79 864.00 o -3 3 1 168.45 153.43 47.33 o -2 3 1 4.43 286.54 36.87 o -1 3 1 105.92 216.80 32.30 o 0 3 1 13473.93 12537.29 91.06 o 1 3 1 6035.59 7460.09 371.77 o 2 3 1 2352.61 2275.74 356.53 o 3 3 1 2145.08 2373.04 150.85 o 4 3 1 339.28 483.46 30.46 o 5 3 1 2212.37 2503.40 164.97 o 6 3 1 910.15 1066.90 138.68 o 7 3 1 534.82 532.40 61.71 o 8 3 1 3546.02 3923.56 212.27 o 9 3 1 198.74 209.22 28.17 o 10 3 1 53.79 61.91 21.31 o -10 4 1 185.91 192.97 79.68 o -9 4 1 731.78 706.60 60.32 o -8 4 1 611.90 792.29 76.12 o -7 4 1 433.24 398.94 29.00 o -6 4 1 1222.64 1519.94 150.78 o -5 4 1 8311.49 8236.32 1182.33 o -4 4 1 4540.77 4534.83 107.56 o -3 4 1 770.60 975.41 98.71 o -2 4 1 123.67 264.04 32.47 o -1 4 1 2199.94 3161.17 260.00 o 0 4 1 2138.79 2540.59 62.54 o 1 4 1 7598.63 7174.10 61.95 o 2 4 1 2637.52 3105.87 47.11 o 3 4 1 5407.08 4804.21 106.70 o 4 4 1 3618.76 3849.87 426.48 o 5 4 1 2489.68 2463.24 285.13 o 6 4 1 190.74 230.82 40.74 o 7 4 1 2142.13 2277.88 47.72 o 8 4 1 1.80 21.37 26.83 o 9 4 1 107.22 43.81 23.88 o 10 4 1 188.34 141.99 32.30 o -10 5 1 627.61 624.91 83.91 o -9 5 1 384.19 317.69 73.97 o -8 5 1 137.72 177.47 68.48 o -7 5 1 768.85 585.37 51.43 o -6 5 1 7791.02 7036.23 432.09 o -5 5 1 52.83 58.73 26.30 o -4 5 1 2.11 15.76 33.90 o -3 5 1 382.31 382.36 33.67 o -2 5 1 12986.26 10587.06 1612.73 o -1 5 1 68.69 56.51 30.08 o 0 5 1 613.61 1202.55 101.75 o 1 5 1 191.81 192.79 29.02 o 2 5 1 3962.90 3775.92 74.30 o 3 5 1 6.98 25.23 26.58 o 4 5 1 1151.93 1269.33 105.39 o 5 5 1 478.51 585.64 35.66 o 6 5 1 1868.52 1820.03 291.19 o 7 5 1 1.09 34.78 28.05 o 8 5 1 89.45 97.55 21.47 o 9 5 1 226.65 206.83 34.62 o 10 5 1 2147.64 1615.32 203.91 o -10 6 1 307.88 231.48 59.35 o -9 6 1 129.77 130.95 71.08 o -8 6 1 664.56 685.45 69.74 o -7 6 1 817.53 797.10 104.80 o -6 6 1 1150.13 1098.83 35.50 o -5 6 1 704.53 778.19 46.15 o -4 6 1 206.46 266.71 31.61 o -3 6 1 529.12 488.88 33.76 o -2 6 1 94.57 130.88 30.62 o -1 6 1 689.05 812.79 31.94 o 0 6 1 1158.37 1466.92 42.18 o 1 6 1 5076.24 5546.05 163.70 o 2 6 1 6258.08 6130.48 858.32 o 3 6 1 4940.53 5451.87 318.35 o 4 6 1 866.34 931.48 29.81 o 5 6 1 483.10 585.56 78.82 o 6 6 1 82.92 112.02 25.80 o 7 6 1 559.25 642.55 34.67 o 8 6 1 2.35 14.44 22.31 o 9 6 1 69.63 85.46 25.28 o -9 7 1 114.81 155.43 55.57 o -8 7 1 27.86 2.97 64.62 o -7 7 1 2.97 17.46 29.65 o -6 7 1 5.81 37.25 25.51 o -5 7 1 242.07 275.48 28.13 o -4 7 1 6293.55 5836.54 167.52 o -3 7 1 969.02 990.47 34.58 o -2 7 1 552.28 821.93 33.26 o -1 7 1 111.65 99.43 31.25 o 0 7 1 2537.79 2076.09 162.89 o 1 7 1 0.48 12.69 29.74 o 2 7 1 329.97 291.92 40.36 o 3 7 1 326.86 321.21 30.70 o 4 7 1 1091.01 991.17 60.30 o 5 7 1 50.93 72.21 28.46 o 6 7 1 210.98 281.88 26.87 o 7 7 1 430.19 459.70 28.51 o 8 7 1 1850.74 1390.79 255.21 o 9 7 1 21.75 95.71 70.85 o -8 8 1 157.03 186.38 36.94 o -7 8 1 344.29 371.76 25.85 o -6 8 1 208.39 140.74 26.22 o -5 8 1 1.13 1.51 25.98 o -4 8 1 659.35 720.52 36.13 o -3 8 1 2176.56 2072.92 158.84 o -2 8 1 23.63 48.49 31.28 o -1 8 1 1780.29 1981.08 111.06 o 0 8 1 871.65 935.87 40.43 o 1 8 1 370.16 489.71 39.91 o 2 8 1 734.35 772.39 31.09 o 3 8 1 127.61 134.40 25.00 o 4 8 1 599.91 536.70 35.76 o 5 8 1 976.57 1071.50 63.57 o 6 8 1 155.31 148.20 53.08 o 7 8 1 8.91 18.56 19.95 o 8 8 1 19.80 29.13 18.22 o -7 9 1 126.37 106.11 22.05 o -6 9 1 704.82 575.94 90.39 o -5 9 1 419.54 468.63 33.65 o -4 9 1 7.83 32.07 25.78 o -3 9 1 16.78 59.98 28.32 o -2 9 1 665.67 674.34 36.54 o -1 9 1 91.35 96.63 25.26 o 0 9 1 44.62 28.32 30.29 o 1 9 1 1837.63 1938.75 171.64 o 2 9 1 1194.67 1127.75 35.37 o 3 9 1 663.95 604.87 77.90 o 4 9 1 38.24 64.75 50.78 o 5 9 1 7.93 4.02 21.33 o 6 9 1 307.56 239.33 44.64 o 7 9 1 9.67 1.66 17.18 o -6 10 1 41.32 66.89 25.32 o -5 10 1 290.11 308.46 41.66 o -4 10 1 4.58 46.60 26.57 o -3 10 1 269.23 215.17 28.35 o -2 10 1 70.12 54.17 24.65 o -1 10 1 332.23 348.00 28.76 o 0 10 1 12.66 24.94 27.44 o 1 10 1 785.03 891.36 90.07 o 2 10 1 735.06 710.27 119.45 o 3 10 1 37.97 51.42 26.82 o 4 10 1 34.98 83.10 25.98 o 5 10 1 0.17 12.17 19.19 o 6 10 1 46.57 42.49 16.30 o -4 11 1 125.50 150.54 60.99 o -3 11 1 425.11 408.09 54.20 o -2 11 1 107.91 110.03 22.28 o -1 11 1 875.57 775.08 31.05 o 0 11 1 267.05 196.59 28.38 o 1 11 1 234.63 192.04 29.55 o 2 11 1 54.98 79.23 26.61 o 3 11 1 276.23 248.35 26.61 o 4 11 1 214.21 171.39 57.02 o 0 12 1 24.59 46.58 25.05 o -10 0 2 0.10 48.37 98.60 o -8 0 2 463.47 469.48 72.19 o -6 0 2 41.37 220.57 84.36 o -4 0 2 38824.48 30322.12 284.15 o 2 0 2 2965.68 2865.98 57.91 o 4 0 2 34830.86 44806.19 437.28 o 6 0 2 587.91 785.97 39.09 o 8 0 2 4149.32 4588.05 188.52 o 10 0 2 153.82 168.42 33.14 o -11 1 2 272.65 308.44 77.64 o -10 1 2 832.93 987.66 96.19 o -9 1 2 411.99 468.56 70.00 o -8 1 2 644.19 682.13 63.52 o -7 1 2 3759.88 3544.17 82.16 o -6 1 2 536.95 619.17 58.21 o -5 1 2 111.98 170.96 52.78 o -4 1 2 74.18 114.78 51.60 o -3 1 2 2.87 62.69 52.08 o -2 1 2 2159.70 1542.71 160.10 o -1 1 2 6752.61 5202.10 207.40 o 0 1 2 2482.18 2195.71 136.74 o 1 1 2 6472.41 4199.01 226.98 o 2 1 2 11995.20 13876.97 452.44 o 3 1 2 8400.81 7085.78 148.58 o 4 1 2 1830.18 2003.12 35.45 o 5 1 2 12906.21 13698.41 450.05 o 6 1 2 26.49 59.98 24.80 o 7 1 2 8.92 4.74 26.95 o 8 1 2 336.69 350.78 24.85 o 9 1 2 76.80 105.01 23.34 o 10 1 2 677.42 485.62 49.94 o -11 2 2 189.76 146.82 85.91 o -10 2 2 385.13 507.24 86.14 o -9 2 2 301.73 269.54 74.12 o -8 2 2 118.05 136.14 83.46 o -7 2 2 852.07 821.81 70.48 o -6 2 2 6514.16 7228.51 112.25 o -5 2 2 500.03 607.63 67.66 o -4 2 2 158.68 47.63 57.35 o -3 2 2 282.48 515.26 58.91 o -1 2 2 134.49 205.93 39.82 o 0 2 2 2716.94 1977.39 50.18 o 1 2 2 2128.84 2335.93 210.14 o 2 2 2 6571.85 8804.91 145.49 o 3 2 2 697.52 545.50 29.68 o 4 2 2 1544.25 2146.88 141.56 o 5 2 2 237.89 358.87 27.54 o 6 2 2 8983.74 9820.83 747.47 o 7 2 2 73.32 89.51 25.62 o 8 2 2 69.42 86.14 25.59 o 9 2 2 122.39 130.36 23.70 o 10 2 2 1526.26 1278.14 158.05 o -11 3 2 718.94 649.84 90.88 o -10 3 2 225.81 177.61 84.06 o -9 3 2 604.66 559.70 73.45 o -8 3 2 154.86 278.81 70.78 o -7 3 2 32.15 81.54 65.29 o -6 3 2 882.46 935.99 67.29 o -5 3 2 4467.05 4657.72 90.59 o -4 3 2 1199.01 1601.32 229.67 o -3 3 2 603.37 344.43 39.05 o -2 3 2 605.46 604.95 44.13 o -1 3 2 483.58 1428.77 48.31 o 0 3 2 1641.23 2241.45 246.83 o 1 3 2 4514.45 3299.05 91.29 o 2 3 2 5605.02 6347.73 372.35 o 3 3 2 26623.61 29014.66 1377.17 o 4 3 2 92.81 97.66 24.98 o 5 3 2 211.26 149.85 24.92 o 6 3 2 59.59 60.71 22.59 o 7 3 2 3364.29 3544.08 276.81 o 8 3 2 466.42 501.25 27.92 o 9 3 2 50.50 50.25 24.88 o 10 3 2 498.07 349.89 71.22 o -11 4 2 75.50 96.67 85.91 o -10 4 2 114.07 169.68 78.79 o -9 4 2 688.22 654.51 78.12 o -8 4 2 252.15 288.01 72.71 o -7 4 2 2132.76 2557.37 83.24 o -6 4 2 404.97 437.80 62.17 o -5 4 2 603.63 686.85 36.77 o -4 4 2 18325.03 20042.28 622.31 o -3 4 2 619.35 844.71 85.17 o -2 4 2 752.77 392.17 50.52 o -1 4 2 16540.36 21476.49 339.20 o 0 4 2 6179.67 6398.28 63.16 o 1 4 2 4173.99 4998.30 635.97 o 2 4 2 474.77 531.23 29.31 o 3 4 2 7990.85 9750.60 1184.25 o 4 4 2 1865.53 2028.34 114.13 o 5 4 2 1233.56 1507.36 145.53 o 6 4 2 114.75 164.92 28.89 o 7 4 2 851.82 1014.59 90.59 o 8 4 2 968.03 1066.73 66.45 o 9 4 2 306.63 267.61 23.06 o 10 4 2 28.61 62.08 20.49 o -10 5 2 35.99 93.18 52.75 o -9 5 2 418.72 605.70 76.57 o -8 5 2 18.19 52.01 66.48 o -7 5 2 1475.25 1937.50 79.68 o -6 5 2 1688.53 1750.08 264.70 o -5 5 2 998.36 1163.47 89.60 o -4 5 2 5.32 10.27 27.76 o -3 5 2 6528.35 7244.43 1120.03 o -2 5 2 460.14 807.36 92.78 o -1 5 2 4312.56 4286.09 75.08 o 0 5 2 1936.02 2445.95 52.71 o 1 5 2 2876.83 2718.24 45.93 o 2 5 2 7.70 35.52 26.47 o 3 5 2 525.46 367.95 34.76 o 4 5 2 1135.06 1378.21 101.56 o 5 5 2 5816.46 6017.09 110.58 o 6 5 2 0.37 29.25 25.72 o 7 5 2 379.75 377.58 59.71 o 8 5 2 2.78 26.53 25.79 o 9 5 2 424.14 392.54 45.61 o -10 6 2 0.62 30.05 50.97 o -9 6 2 605.02 527.42 52.68 o -8 6 2 3.35 -24.56 44.66 o -7 6 2 8.99 22.33 44.81 o -6 6 2 334.54 294.05 29.88 o -5 6 2 229.67 238.13 34.35 o -4 6 2 2826.75 2417.79 131.99 o -3 6 2 930.83 823.88 68.40 o -2 6 2 6695.12 6891.57 1023.13 o -1 6 2 1283.46 1469.88 113.07 o 0 6 2 2109.95 2029.77 120.19 o 1 6 2 5076.39 5349.11 681.45 o 2 6 2 84.06 95.79 35.18 o 3 6 2 3321.51 3714.75 104.72 o 4 6 2 58.61 96.70 25.38 o 5 6 2 159.94 269.89 28.61 o 6 6 2 328.43 332.17 23.32 o 7 6 2 2.83 -5.11 24.57 o 8 6 2 629.15 606.62 131.09 o 9 6 2 1239.59 1009.85 133.52 o -9 7 2 231.16 225.17 56.31 o -8 7 2 747.11 822.11 73.15 o -7 7 2 1.28 19.70 34.03 o -6 7 2 0.94 20.39 28.26 o -5 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