data_2019543 _cell_angle_alpha 90.000 _cell_angle_beta 93.081 _cell_angle_gamma 90.000 _cell_length_a 18.2326 _cell_length_b 10.4511 _cell_length_c 20.8976 _exptl_crystal_F_000 1888.00 _reflns_d_resolution_high 0.7620 _[local]_cod_data_source_file uk3094Isup2.hkl _[local]_cod_data_source_block I _shelx_title ' AIAMANiac2dipicab1 in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 563.63 _shelx_f_squared_multiplier 1.000 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y, -z+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -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 207615.75 241595.33 1864.80 o 4 0 0 7406.69 8826.81 72.21 o 6 0 0 2714.98 2680.99 31.78 o 8 0 0 22063.25 21364.87 76.27 o 10 0 0 18766.23 18442.72 78.34 o 12 0 0 1314.78 1419.71 53.18 o 14 0 0 2.59 96.54 84.96 o 16 0 0 4116.85 4353.92 92.24 o 18 0 0 9653.99 9045.54 173.01 o 20 0 0 3545.98 3862.02 102.94 o 22 0 0 1975.54 2348.65 82.00 o 1 1 0 2343.81 2613.23 34.80 o 3 1 0 14.68 20.56 5.59 o 5 1 0 534.72 592.36 17.57 o 7 1 0 9101.71 9537.51 34.22 o 9 1 0 35607.10 36583.81 95.02 o 11 1 0 26760.62 26169.34 118.40 o 13 1 0 6914.61 6419.99 60.39 o 15 1 0 9518.95 8882.54 80.82 o 17 1 0 11319.12 10664.84 94.01 o 19 1 0 5317.60 5415.11 136.26 o 21 1 0 4025.94 4369.24 73.76 o 23 1 0 1639.65 2044.39 103.27 o 0 2 0 30630.23 42589.72 595.96 o 2 2 0 64.63 33.20 9.87 o 4 2 0 6185.11 6760.09 48.45 o 6 2 0 3781.17 3969.18 49.24 o 8 2 0 5585.14 5557.07 36.28 o 10 2 0 2526.50 2558.73 49.07 o 12 2 0 0.88 -18.03 18.03 o 14 2 0 217.73 220.01 31.62 o 16 2 0 422.36 527.95 112.62 o 18 2 0 402.27 459.83 93.35 o 20 2 0 1170.12 1470.04 110.28 o 22 2 0 1317.91 1770.33 89.01 o 1 3 0 26080.38 28999.67 122.29 o 3 3 0 26432.70 27627.24 61.46 o 5 3 0 625.90 590.27 16.80 o 7 3 0 3238.12 3496.12 46.15 o 9 3 0 541.28 446.75 13.57 o 11 3 0 6045.60 5587.14 42.38 o 13 3 0 6489.83 5937.91 58.32 o 15 3 0 2601.20 2905.23 80.70 o 17 3 0 15.06 155.26 48.80 o 19 3 0 1327.75 1228.39 62.91 o 21 3 0 422.52 504.44 46.54 o 23 3 0 15.00 366.58 62.13 o 0 4 0 15737.69 17611.36 499.47 o 2 4 0 12911.08 13384.90 95.80 o 4 4 0 9651.77 10019.94 70.11 o 6 4 0 29.25 -11.84 11.84 o 8 4 0 2600.96 2614.17 43.48 o 10 4 0 87.35 147.62 28.60 o 12 4 0 3701.55 3931.91 85.11 o 14 4 0 8194.11 7493.43 64.14 o 16 4 0 1287.89 1421.20 82.54 o 18 4 0 820.29 867.77 44.50 o 20 4 0 91.35 377.91 48.35 o 22 4 0 1039.72 1256.51 138.65 o 1 5 0 15274.94 16299.52 155.29 o 3 5 0 979.69 1285.82 49.39 o 5 5 0 1899.64 2107.79 33.76 o 7 5 0 4152.39 3962.95 29.89 o 9 5 0 1440.43 1543.69 69.06 o 11 5 0 102.49 349.16 77.47 o 13 5 0 3.73 37.27 37.50 o 15 5 0 59.82 276.25 94.95 o 17 5 0 43.62 288.58 65.62 o 19 5 0 753.72 908.12 115.71 o 21 5 0 275.30 555.35 174.67 o 0 6 0 4139.23 4043.84 55.98 o 2 6 0 60.10 218.59 24.82 o 4 6 0 345.49 473.44 18.86 o 6 6 0 1744.31 1928.19 33.67 o 8 6 0 1574.27 1593.68 31.62 o 10 6 0 0.21 -19.66 19.66 o 12 6 0 720.55 787.91 33.29 o 14 6 0 123.22 159.80 46.27 o 16 6 0 34.15 383.78 107.33 o 18 6 0 11.41 238.17 93.60 o 20 6 0 557.21 652.51 83.73 o 1 7 0 176.84 194.95 24.10 o 3 7 0 697.08 746.84 30.99 o 5 7 0 128.84 98.33 21.83 o 7 7 0 131.59 43.02 27.91 o 9 7 0 147.58 176.72 32.84 o 11 7 0 886.97 974.76 47.34 o 13 7 0 72.57 193.79 52.26 o 15 7 0 1373.58 1450.01 58.90 o 17 7 0 1353.27 1660.12 110.67 o 19 7 0 506.23 1236.76 91.75 o 0 8 0 1862.52 1905.29 65.76 o 2 8 0 5670.85 5579.21 55.23 o 4 8 0 11694.31 11181.22 79.99 o 6 8 0 1768.39 1922.54 47.56 o 8 8 0 67.00 80.69 26.66 o 10 8 0 303.69 259.77 35.33 o 12 8 0 132.97 106.91 49.83 o 14 8 0 154.71 206.65 66.65 o 16 8 0 481.61 598.22 74.88 o 18 8 0 2666.35 3202.15 138.24 o 1 9 0 5116.60 5190.94 142.88 o 3 9 0 391.37 377.59 32.38 o 5 9 0 117.90 100.50 27.05 o 7 9 0 4049.65 4196.17 63.84 o 9 9 0 6680.94 6207.06 139.10 o 11 9 0 8118.39 7722.62 203.43 o 13 9 0 1814.53 1886.10 96.03 o 15 9 0 2851.36 3260.57 127.13 o 0 10 0 11601.52 11235.14 221.35 o 2 10 0 8865.43 8318.88 73.31 o 4 10 0 4897.06 4979.76 68.31 o 6 10 0 6388.87 6142.86 103.38 o 8 10 0 4137.95 4392.89 154.08 o 10 10 0 356.38 256.66 39.41 o 12 10 0 1.39 161.71 60.71 o 14 10 0 1.53 330.95 193.99 o 1 11 0 301.59 285.48 31.40 o 3 11 0 9.04 17.83 40.20 o 5 11 0 1351.66 1435.77 106.24 o 7 11 0 1468.26 1472.91 50.55 o 9 11 0 2421.09 2471.87 134.89 o 11 11 0 5049.60 4419.11 427.27 o 13 11 0 1857.49 1600.87 113.14 o 0 12 0 1563.85 1281.86 69.63 o 2 12 0 3053.57 3051.11 114.03 o 4 12 0 3574.69 3601.42 111.94 o 6 12 0 3147.56 2894.82 66.41 o 8 12 0 758.48 731.04 82.41 o 1 13 0 188.64 227.45 32.44 o 3 13 0 42.77 48.89 35.12 o 5 13 0 426.88 536.60 56.19 o 7 13 0 97.25 162.10 81.46 o -21 1 1 50.28 315.46 101.67 o -19 1 1 0.62 81.70 45.84 o -17 1 1 5.07 100.20 55.35 o -15 1 1 293.39 398.24 57.30 o -13 1 1 1888.37 1754.80 71.72 o -11 1 1 273.89 419.72 36.26 o -9 1 1 9.28 0.10 11.94 o -7 1 1 6281.10 6062.05 63.69 o -5 1 1 663.17 589.02 13.04 o -3 1 1 11209.86 11187.94 61.18 o -1 1 1 401.84 350.77 6.27 o 1 1 1 9.18 2.39 3.82 o 3 1 1 7595.92 7451.94 46.48 o 5 1 1 36535.59 36826.22 79.76 o 7 1 1 1339.11 1228.18 20.95 o 9 1 1 5348.06 5339.79 47.26 o 11 1 1 10231.98 9737.84 173.61 o 13 1 1 1882.35 1932.49 50.30 o 15 1 1 68.14 108.27 60.20 o 17 1 1 108.95 314.50 100.78 o 19 1 1 173.46 350.16 106.06 o 21 1 1 15.59 287.63 97.69 o 23 1 1 7.55 374.04 43.04 o -22 2 1 108.83 297.40 119.65 o -20 2 1 382.47 492.17 94.42 o -18 2 1 1961.14 1831.68 65.14 o -16 2 1 814.05 906.31 111.82 o -14 2 1 23.90 41.78 28.50 o -12 2 1 329.02 304.58 34.55 o -10 2 1 939.64 1142.47 32.97 o -8 2 1 4579.75 4702.26 30.20 o -6 2 1 35.67 46.78 14.51 o -4 2 1 834.25 940.28 25.90 o -2 2 1 26892.51 30084.79 60.40 o 0 2 1 138445.69 162360.28 498.29 o 2 2 1 68197.20 75930.23 198.16 o 4 2 1 71.58 71.96 8.72 o 6 2 1 58.01 64.50 9.67 o 8 2 1 59.51 102.57 12.49 o 10 2 1 127.39 124.59 23.61 o 12 2 1 127.94 114.25 20.40 o 14 2 1 2358.69 2197.77 82.78 o 16 2 1 236.61 336.74 81.29 o 18 2 1 67.80 80.75 34.21 o 20 2 1 674.21 1028.02 124.65 o 22 2 1 731.71 967.05 105.29 o -23 3 1 0.12 583.82 78.17 o -21 3 1 306.26 448.88 153.90 o -19 3 1 1610.57 1829.42 103.51 o -17 3 1 490.97 418.69 32.62 o -15 3 1 7757.48 7096.46 122.81 o -13 3 1 11260.37 10664.75 60.99 o -11 3 1 2408.11 2365.09 40.63 o -9 3 1 941.72 980.50 42.80 o -7 3 1 5980.32 5577.20 39.87 o -5 3 1 2163.71 2336.07 40.12 o -3 3 1 405.49 440.30 12.67 o -1 3 1 36458.91 40452.98 89.28 o 1 3 1 27414.40 30185.25 123.15 o 3 3 1 37940.48 39714.48 130.33 o 5 3 1 721.75 773.18 15.49 o 7 3 1 70.58 115.82 21.31 o 9 3 1 5319.71 5191.96 62.19 o 11 3 1 507.89 445.25 23.15 o 13 3 1 1880.79 1776.27 114.61 o 15 3 1 2079.84 1992.13 93.29 o 17 3 1 6613.87 5937.64 99.74 o 19 3 1 10341.44 9551.41 185.13 o 21 3 1 1953.78 2116.44 68.29 o -22 4 1 5748.59 5795.29 275.04 o -20 4 1 5994.34 5945.98 90.09 o -18 4 1 1849.21 2010.45 79.22 o -16 4 1 9085.45 8545.34 115.27 o -14 4 1 3679.53 3730.85 56.55 o -12 4 1 2366.18 2675.52 61.47 o -10 4 1 56.23 70.62 21.44 o -8 4 1 2.03 60.12 14.73 o -6 4 1 3007.13 3264.27 25.44 o -4 4 1 32539.87 33826.05 153.12 o -2 4 1 64439.43 71998.90 130.23 o 0 4 1 104807.47 117148.62 381.61 o 2 4 1 53801.20 58565.05 244.00 o 4 4 1 13757.51 13705.31 45.60 o 6 4 1 5755.70 5171.56 46.17 o 8 4 1 23228.94 23466.24 97.95 o 10 4 1 19599.55 18975.50 149.84 o 12 4 1 3078.36 2994.82 102.33 o 14 4 1 1477.37 1632.65 57.01 o 16 4 1 1324.72 1424.43 57.96 o 18 4 1 128.19 231.89 86.66 o 20 4 1 1885.91 2046.23 151.91 o 22 4 1 688.61 1070.49 63.70 o -21 5 1 652.71 946.80 140.93 o -19 5 1 3947.09 4114.04 134.17 o -17 5 1 506.39 520.11 69.84 o -15 5 1 4696.65 4725.24 140.03 o -13 5 1 11502.72 10841.16 137.42 o -11 5 1 33245.89 32392.80 295.51 o -9 5 1 27718.76 27045.41 100.05 o -7 5 1 3448.31 3223.32 69.61 o -5 5 1 7085.33 7313.13 36.93 o -3 5 1 22789.00 24051.72 65.56 o -1 5 1 54477.53 60356.66 142.23 o 1 5 1 30148.13 33102.82 91.22 o 3 5 1 125.56 153.18 15.30 o 5 5 1 5808.82 5935.84 42.60 o 7 5 1 2211.11 2245.48 31.06 o 9 5 1 9070.48 8613.64 65.68 o 11 5 1 2091.81 2242.32 41.04 o 13 5 1 6819.95 6320.59 61.78 o 15 5 1 4627.91 4841.65 65.47 o 17 5 1 2640.91 2657.68 112.59 o 19 5 1 13517.28 12348.04 209.16 o 21 5 1 3098.98 3358.86 267.54 o -20 6 1 2876.38 3399.34 241.30 o -18 6 1 979.73 1194.40 354.03 o -16 6 1 6714.29 6518.33 214.20 o -14 6 1 3650.26 3808.01 114.73 o -12 6 1 625.60 622.12 43.32 o -10 6 1 149.49 116.08 22.32 o -8 6 1 485.09 511.95 23.06 o -6 6 1 519.04 508.90 21.93 o -4 6 1 12936.42 12981.18 75.69 o -2 6 1 24132.79 25164.71 178.18 o 0 6 1 5122.81 5264.98 34.34 o 2 6 1 18033.91 18985.51 119.66 o 4 6 1 42450.00 43507.92 113.73 o 6 6 1 6405.87 6225.86 42.41 o 8 6 1 12786.30 12634.09 64.67 o 10 6 1 9365.92 8819.08 91.39 o 12 6 1 2864.02 2855.18 62.95 o 14 6 1 26.22 24.96 36.63 o 16 6 1 545.28 629.52 87.19 o 18 6 1 312.81 557.50 112.59 o 20 6 1 1492.88 1753.72 181.44 o -19 7 1 400.88 1153.65 93.39 o -17 7 1 3021.54 3459.71 142.77 o -15 7 1 5898.41 5872.33 139.47 o -13 7 1 3502.03 3461.50 132.31 o -11 7 1 4075.47 4165.01 102.53 o -9 7 1 2339.08 2549.27 48.66 o -7 7 1 2800.04 2616.43 57.60 o -5 7 1 3875.16 3845.98 96.22 o -3 7 1 1570.73 1659.29 64.73 o -1 7 1 11592.38 11580.78 69.95 o 1 7 1 2440.62 2507.50 54.87 o 3 7 1 1979.12 2117.08 61.76 o 5 7 1 1653.09 1640.26 38.03 o 7 7 1 993.43 1066.67 35.30 o 9 7 1 243.10 246.66 28.66 o 11 7 1 7376.75 6876.21 73.16 o 13 7 1 4751.57 4733.74 69.87 o 15 7 1 4388.56 4613.29 102.52 o 17 7 1 4096.71 3975.79 114.17 o 19 7 1 3630.24 4214.48 537.94 o -18 8 1 136.26 522.51 68.71 o -16 8 1 426.84 617.14 79.82 o -14 8 1 1853.41 1822.19 89.90 o -12 8 1 1500.22 1638.92 55.96 o -10 8 1 53.15 119.60 33.94 o -8 8 1 1437.38 1337.25 55.11 o -6 8 1 11399.92 10427.86 110.57 o -4 8 1 533.37 563.14 33.93 o -2 8 1 2426.04 2516.78 71.38 o 0 8 1 6414.59 6010.25 63.78 o 2 8 1 6224.07 5798.67 133.44 o 4 8 1 9064.39 8469.16 66.24 o 6 8 1 4850.72 4665.56 77.50 o 8 8 1 5337.61 4936.59 142.29 o 10 8 1 11.00 27.66 47.83 o 12 8 1 506.22 422.63 98.16 o 14 8 1 7.02 48.83 35.95 o 16 8 1 8.15 206.26 58.63 o -15 9 1 83.56 248.17 41.23 o -13 9 1 60.76 232.46 46.33 o -11 9 1 788.00 909.45 63.66 o -9 9 1 878.65 830.20 47.99 o -7 9 1 1107.97 1005.56 58.66 o -5 9 1 326.52 332.74 30.53 o -3 9 1 58.17 51.32 55.94 o -1 9 1 410.49 411.13 32.39 o 1 9 1 3979.61 4059.68 121.89 o 3 9 1 164.07 120.45 29.27 o 5 9 1 1084.99 1060.71 52.91 o 7 9 1 2358.97 2375.00 51.92 o 9 9 1 245.10 329.19 84.57 o 11 9 1 6418.30 5871.20 165.27 o 13 9 1 1565.83 1583.12 178.90 o 15 9 1 352.57 808.87 68.30 o -14 10 1 0.12 246.08 206.54 o -12 10 1 259.48 477.36 161.07 o -10 10 1 166.16 194.33 51.85 o -8 10 1 10.60 80.63 30.91 o -6 10 1 298.62 329.62 30.52 o -4 10 1 235.21 187.54 36.40 o -2 10 1 49.91 17.94 28.14 o 0 10 1 1719.26 1620.53 68.77 o 2 10 1 445.64 478.62 41.45 o 4 10 1 10.99 86.30 38.54 o 6 10 1 656.51 739.08 39.20 o 8 10 1 882.08 794.47 120.25 o 10 10 1 159.14 198.85 74.80 o 12 10 1 72.32 63.55 40.77 o 14 10 1 206.98 706.61 338.81 o -13 11 1 208.64 321.74 95.45 o -11 11 1 11.32 279.70 69.53 o -9 11 1 7.74 6.25 39.07 o -7 11 1 30.26 2.01 57.66 o -5 11 1 44.81 192.35 53.45 o -3 11 1 84.82 49.68 28.66 o -1 11 1 305.65 321.95 45.19 o 1 11 1 53.06 70.71 30.24 o 3 11 1 807.57 787.79 85.40 o 5 11 1 6.84 10.18 35.45 o 7 11 1 0.36 16.99 48.61 o 9 11 1 0.38 63.40 44.43 o 11 11 1 132.01 83.09 47.52 o 13 11 1 177.39 179.38 82.29 o -8 12 1 59.47 -43.72 58.22 o -6 12 1 272.80 200.16 39.16 o -4 12 1 221.64 200.57 34.62 o -2 12 1 569.35 444.93 38.26 o 0 12 1 5.42 16.86 34.44 o 2 12 1 759.53 569.75 85.10 o 4 12 1 2338.81 2223.94 91.27 o 6 12 1 462.96 499.57 44.64 o 8 12 1 19.97 85.52 51.29 o 10 12 1 236.70 241.92 91.34 o -5 13 1 1349.49 1517.89 121.17 o -3 13 1 94.51 246.02 114.14 o -1 13 1 56.89 0.24 37.52 o 1 13 1 9.76 159.61 74.94 o 3 13 1 18.91 124.06 61.05 o 5 13 1 8.17 130.86 113.97 o -22 0 2 2192.12 2326.63 115.20 o -20 0 2 3909.91 3903.11 251.38 o -18 0 2 13511.00 12394.46 124.05 o -16 0 2 2688.79 2703.71 71.77 o -14 0 2 7742.65 6886.93 81.81 o -12 0 2 39639.46 39781.84 137.55 o -10 0 2 14511.80 15089.30 147.76 o -8 0 2 363.09 428.14 21.08 o -6 0 2 10410.85 10947.82 52.44 o -4 0 2 2640.30 2961.11 54.39 o -2 0 2 158.45 53.50 24.27 o 0 0 2 118480.42 134239.09 915.43 o 2 0 2 106322.22 120315.02 436.11 o 4 0 2 116283.13 128845.31 1530.11 o 6 0 2 74984.16 80246.93 259.23 o 8 0 2 50183.78 51137.09 577.65 o 10 0 2 18515.27 17834.31 114.57 o 12 0 2 278.61 207.20 34.47 o 14 0 2 788.80 681.36 84.55 o 16 0 2 12.88 120.64 140.30 o 18 0 2 93.49 91.54 47.74 o 20 0 2 2720.20 2955.57 330.99 o 22 0 2 242.27 459.97 119.52 o -21 1 2 446.50 488.60 74.43 o -19 1 2 210.09 261.01 37.71 o -17 1 2 532.08 687.62 102.24 o -15 1 2 1313.57 1360.31 74.94 o -13 1 2 15618.34 15504.25 96.35 o -11 1 2 30422.48 30255.81 79.95 o -9 1 2 2190.50 2156.25 30.78 o -7 1 2 24043.71 24487.98 68.24 o -5 1 2 256.89 359.21 34.91 o -3 1 2 34694.80 39987.78 140.14 o -1 1 2 49499.57 58223.83 180.37 o 1 1 2 14498.26 17123.85 56.98 o 3 1 2 97710.52 109409.28 389.50 o 5 1 2 15010.66 16503.87 63.46 o 7 1 2 45.58 24.29 12.79 o 9 1 2 99.77 115.40 21.46 o 11 1 2 526.86 578.36 21.81 o 13 1 2 927.92 978.19 42.99 o 15 1 2 7328.57 6709.14 65.57 o 17 1 2 10337.02 9839.66 103.63 o 19 1 2 11023.70 10053.36 105.47 o 21 1 2 5372.36 5282.14 80.53 o 23 1 2 3482.31 3971.22 102.89 o -22 2 2 2966.91 2910.35 168.52 o -20 2 2 2911.13 3083.02 203.21 o -18 2 2 4271.45 4036.26 86.21 o -16 2 2 6147.08 6049.69 124.95 o -14 2 2 7098.81 6871.09 72.74 o -12 2 2 9541.39 9301.37 56.26 o -10 2 2 1659.65 1750.57 39.14 o -8 2 2 808.97 727.12 30.71 o -6 2 2 11.05 15.70 10.39 o -4 2 2 3199.22 3404.30 51.46 o -2 2 2 9409.06 10846.10 68.39 o 0 2 2 26116.53 32245.69 142.72 o 2 2 2 18652.67 22642.12 82.04 o 4 2 2 10260.58 11130.34 33.22 o 6 2 2 3672.45 3738.23 29.42 o 8 2 2 10308.67 10436.72 92.45 o 10 2 2 16117.77 16126.01 103.80 o 12 2 2 11566.39 10995.45 128.69 o 14 2 2 3339.99 3447.96 120.19 o 16 2 2 913.90 1174.17 70.65 o 18 2 2 332.88 352.62 38.52 o 20 2 2 2.28 200.51 65.01 o 22 2 2 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