data_2240282 _cell_angle_alpha 90.000 _cell_angle_beta 94.758 _cell_angle_gamma 90.000 _cell_length_a 10.9341 _cell_length_b 12.4435 _cell_length_c 14.1117 _exptl_crystal_F_000 1016.00 _reflns_d_resolution_high 0.7389 _[local]_cod_data_source_file wm50762sup3.hkl _[local]_cod_data_source_block 2 _shelx_title ' a7 in P2(1)/n FINAL' _shelx_refln_list_code 4 _shelx_f_calc_maximum 300.85 _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 4 0 0 3445.82 3323.33 197.92 o 6 0 0 163.20 169.47 27.18 o 8 0 0 224.69 201.40 67.15 o 10 0 0 122.73 153.30 62.99 o 12 0 0 128.38 113.13 21.19 o 14 0 0 4.37 -17.98 22.83 o 1 1 0 833.54 855.80 19.87 o 2 1 0 653.73 730.78 22.04 o 3 1 0 1208.29 1133.24 46.81 o 4 1 0 817.03 826.65 29.31 o 5 1 0 13.80 25.82 4.94 o 6 1 0 7302.18 7502.93 236.68 o 7 1 0 470.24 527.00 13.74 o 8 1 0 6358.58 6582.57 170.38 o 9 1 0 116.52 106.93 9.81 o 10 1 0 2798.58 3145.12 47.22 o 11 1 0 51.95 59.91 9.25 o 12 1 0 658.41 686.98 26.83 o 13 1 0 17.74 9.39 15.01 o 14 1 0 41.13 55.36 16.61 o 0 2 0 33523.54 34976.87 1367.44 o 1 2 0 1621.70 1622.28 28.97 o 2 2 0 9007.24 9138.76 661.71 o 3 2 0 4663.07 4575.70 362.62 o 4 2 0 2300.38 2075.20 51.75 o 5 2 0 2362.35 2141.84 208.23 o 6 2 0 18.41 38.76 23.34 o 7 2 0 947.95 991.87 70.76 o 8 2 0 137.25 168.98 15.99 o 9 2 0 295.22 278.23 16.39 o 10 2 0 4.43 -3.85 13.65 o 11 2 0 83.39 62.79 47.00 o 12 2 0 10.16 42.29 51.79 o 13 2 0 24.20 49.94 21.92 o 14 2 0 24.77 -7.54 26.85 o 1 3 0 7838.38 7166.79 198.11 o 2 3 0 9310.77 9335.04 394.35 o 3 3 0 13591.55 13683.13 789.52 o 4 3 0 34.24 42.30 6.28 o 5 3 0 6390.86 6411.44 260.42 o 6 3 0 1070.64 1043.37 56.69 o 7 3 0 207.47 168.49 12.47 o 8 3 0 3688.64 3937.39 164.86 o 9 3 0 120.95 139.46 14.19 o 10 3 0 2417.21 2566.03 53.86 o 11 3 0 58.15 79.15 20.78 o 12 3 0 373.92 356.66 78.99 o 13 3 0 73.46 67.38 23.25 o 14 3 0 27.91 32.79 24.40 o 0 4 0 54692.11 55763.74 2831.63 o 1 4 0 2217.57 2339.98 35.80 o 2 4 0 15471.23 14825.08 1044.76 o 3 4 0 2174.93 1793.25 117.32 o 4 4 0 3716.79 3488.73 242.04 o 5 4 0 10170.53 10264.48 473.54 o 6 4 0 465.26 465.80 43.83 o 7 4 0 1974.62 2147.72 65.09 o 8 4 0 172.87 195.96 13.93 o 9 4 0 185.37 176.33 46.04 o 10 4 0 3.10 4.11 12.83 o 11 4 0 261.98 237.40 59.80 o 12 4 0 9.25 -20.11 20.11 o 13 4 0 121.08 101.93 86.96 o 14 4 0 11.06 15.00 25.06 o 1 5 0 3672.00 3394.40 92.20 o 2 5 0 263.62 279.13 16.31 o 3 5 0 15599.34 15441.97 655.77 o 4 5 0 938.78 897.08 25.62 o 5 5 0 5260.50 5053.29 440.11 o 6 5 0 1499.94 1728.19 94.21 o 7 5 0 627.06 622.82 20.16 o 8 5 0 1009.63 1079.13 23.15 o 9 5 0 100.18 86.38 13.11 o 10 5 0 687.12 745.68 19.19 o 11 5 0 165.04 145.09 21.58 o 12 5 0 262.53 295.87 90.17 o 13 5 0 180.42 198.61 50.52 o 14 5 0 43.67 11.86 24.64 o 0 6 0 216.73 223.39 7.45 o 1 6 0 1246.32 1215.13 38.03 o 2 6 0 3430.08 3234.04 236.00 o 3 6 0 5112.00 4861.43 243.43 o 4 6 0 3304.44 3300.21 106.44 o 5 6 0 6877.07 7016.39 353.97 o 6 6 0 1283.08 1291.00 52.21 o 7 6 0 1121.63 1223.21 138.63 o 8 6 0 243.94 297.58 47.97 o 9 6 0 10.63 34.21 12.11 o 10 6 0 6.83 44.01 14.62 o 11 6 0 108.58 99.54 27.50 o 12 6 0 3.38 2.42 20.11 o 13 6 0 54.79 2.24 22.61 o 1 7 0 2878.68 2994.71 106.98 o 2 7 0 1255.15 1061.42 25.72 o 3 7 0 9344.82 9639.64 458.33 o 4 7 0 1729.32 1835.34 101.62 o 5 7 0 5296.66 5399.57 507.83 o 6 7 0 109.73 109.43 17.58 o 7 7 0 1529.28 1477.89 188.66 o 8 7 0 9.86 10.52 11.65 o 9 7 0 28.70 46.87 11.92 o 10 7 0 10.85 -0.47 27.17 o 11 7 0 58.13 57.05 20.11 o 12 7 0 10.91 -6.18 20.33 o 13 7 0 79.51 52.24 22.80 o 0 8 0 912.61 994.28 50.27 o 1 8 0 424.31 391.29 7.50 o 2 8 0 76.20 113.97 20.46 o 3 8 0 1838.30 1870.10 50.01 o 4 8 0 260.09 297.98 17.59 o 5 8 0 5001.20 5332.55 321.26 o 6 8 0 616.34 697.35 78.38 o 7 8 0 1662.88 1739.15 188.03 o 8 8 0 9.34 3.57 11.19 o 9 8 0 97.00 105.23 14.71 o 10 8 0 30.46 14.48 23.66 o 11 8 0 79.87 47.14 23.66 o 12 8 0 21.84 19.18 37.08 o 1 9 0 1.78 -4.08 5.42 o 2 9 0 446.88 332.35 13.03 o 3 9 0 967.13 954.11 91.23 o 4 9 0 205.37 144.87 11.51 o 5 9 0 1371.00 1382.44 133.86 o 6 9 0 44.51 8.13 11.01 o 7 9 0 873.50 869.90 152.64 o 8 9 0 86.70 81.08 38.68 o 9 9 0 549.89 564.43 104.59 o 10 9 0 96.39 113.17 38.36 o 11 9 0 227.31 220.55 45.08 o 12 9 0 1.49 20.69 21.23 o 0 10 0 2560.93 2624.81 154.95 o 1 10 0 1671.47 1761.36 44.49 o 2 10 0 473.00 523.78 23.99 o 3 10 0 1927.42 2108.94 61.21 o 4 10 0 16.11 18.28 9.92 o 5 10 0 808.91 878.42 32.64 o 6 10 0 406.83 474.32 14.65 o 7 10 0 364.58 404.59 31.02 o 8 10 0 76.21 83.99 17.97 o 9 10 0 11.43 43.96 35.16 o 10 10 0 0.85 -19.32 19.75 o 11 10 0 17.08 34.14 22.21 o 1 11 0 17.10 3.31 6.55 o 2 11 0 478.52 342.07 14.45 o 3 11 0 655.47 448.72 73.26 o 4 11 0 434.59 403.15 58.85 o 5 11 0 660.85 599.02 155.16 o 6 11 0 70.29 35.29 12.49 o 7 11 0 539.40 588.85 87.96 o 8 11 0 411.39 396.50 109.37 o 9 11 0 346.21 400.71 158.61 o 10 11 0 151.90 134.25 64.26 o 11 11 0 110.36 140.20 46.36 o 0 12 0 1543.91 1794.34 65.01 o 1 12 0 1165.82 1477.10 60.80 o 2 12 0 553.69 726.38 54.38 o 3 12 0 316.82 377.37 24.62 o 4 12 0 125.25 149.95 12.88 o 5 12 0 156.82 161.40 25.26 o 6 12 0 2.18 3.36 15.93 o 7 12 0 99.59 114.61 19.19 o 8 12 0 2.75 -19.19 19.19 o 9 12 0 10.65 30.21 32.61 o 10 12 0 0.00 39.44 22.55 o 1 13 0 1.05 -0.48 13.29 o 2 13 0 0.48 8.68 11.81 o 3 13 0 3.38 13.84 20.14 o 4 13 0 28.39 35.42 15.48 o 5 13 0 29.25 35.38 27.17 o 6 13 0 98.15 24.59 18.47 o 7 13 0 141.05 152.59 62.98 o 8 13 0 185.22 111.58 62.67 o 9 13 0 99.35 135.44 78.33 o 0 14 0 820.81 920.83 52.15 o 1 14 0 696.34 862.38 44.70 o 2 14 0 674.98 772.45 38.39 o 3 14 0 195.55 244.57 19.83 o 4 14 0 188.96 282.37 51.48 o 5 14 0 25.52 23.34 44.76 o 6 14 0 0.04 7.15 23.98 o 7 14 0 4.04 -1.83 20.10 o 8 14 0 0.62 12.26 22.73 o 1 15 0 0.65 -4.13 11.92 o 2 15 0 0.06 28.50 17.85 o 3 15 0 0.85 4.43 18.27 o 4 15 0 29.80 2.51 18.84 o 5 15 0 5.50 -26.85 27.49 o 6 15 0 84.18 46.65 54.03 o 0 16 0 318.42 335.41 24.57 o 1 16 0 66.41 74.97 14.32 o 2 16 0 256.04 310.05 65.55 o 3 16 0 8.83 17.32 19.83 o 4 16 0 89.49 129.89 36.77 o -13 0 1 208.02 115.01 41.89 o -11 0 1 1018.06 938.73 128.34 o -9 0 1 3628.81 3514.47 133.31 o -7 0 1 12132.44 11723.97 612.95 o -5 0 1 6289.42 5944.11 218.62 o -3 0 1 12051.51 11717.02 339.45 o -1 0 1 3960.05 3812.71 79.25 o 1 0 1 3673.24 3086.94 164.26 o 3 0 1 261.60 261.37 9.60 o 5 0 1 1650.53 1737.29 117.76 o 7 0 1 1993.90 1911.49 204.63 o 9 0 1 2591.16 2667.37 61.24 o 11 0 1 1407.24 1323.42 165.21 o 13 0 1 486.53 458.12 199.57 o -14 1 1 0.04 14.58 21.41 o -13 1 1 3.48 10.14 14.84 o -12 1 1 5.68 5.64 13.73 o -11 1 1 329.89 244.10 11.18 o -10 1 1 147.90 186.10 23.54 o -9 1 1 661.00 700.80 51.35 o -8 1 1 37.49 61.50 10.06 o -7 1 1 176.00 151.83 8.01 o -6 1 1 130.05 140.44 7.38 o -5 1 1 102.39 89.24 10.35 o -4 1 1 5820.30 5997.50 154.11 o -3 1 1 14362.04 14116.89 235.70 o -2 1 1 14524.78 14436.94 150.86 o -1 1 1 49640.22 55994.29 485.53 o 0 1 1 2074.09 1918.54 40.21 o 2 1 1 5344.55 5223.17 206.81 o 3 1 1 31401.44 31444.93 1208.28 o 4 1 1 118.78 109.28 4.73 o 5 1 1 10226.51 10074.87 376.43 o 6 1 1 1.70 16.63 5.95 o 7 1 1 169.52 124.45 11.74 o 8 1 1 173.11 155.35 27.05 o 9 1 1 461.94 360.15 12.75 o 10 1 1 18.79 9.90 14.95 o 11 1 1 21.82 6.00 14.58 o 12 1 1 13.75 1.42 13.73 o 13 1 1 20.70 -2.41 15.16 o 14 1 1 5.87 23.08 16.59 o -14 2 1 79.90 64.61 73.85 o -13 2 1 80.42 33.77 22.59 o -12 2 1 59.09 32.13 20.12 o -11 2 1 757.70 668.52 104.62 o -10 2 1 162.84 164.14 55.31 o -9 2 1 5589.28 5411.81 82.66 o -8 2 1 145.46 135.92 48.60 o -7 2 1 8584.58 8012.26 304.08 o -6 2 1 536.77 599.79 54.72 o -5 2 1 12050.46 11597.65 273.65 o -4 2 1 4143.75 4129.13 125.40 o -3 2 1 36.73 38.01 8.31 o -2 2 1 8592.81 8539.00 266.61 o -1 2 1 210.65 249.98 9.89 o 0 2 1 168.26 151.18 2.40 o 1 2 1 1200.82 895.13 30.09 o 2 2 1 2729.36 2768.93 75.97 o 3 2 1 2374.45 2356.84 142.37 o 4 2 1 7403.76 7186.47 537.86 o 5 2 1 640.67 687.55 75.23 o 6 2 1 3954.57 4030.31 252.46 o 7 2 1 321.77 345.55 62.05 o 8 2 1 165.87 168.73 45.08 o 9 2 1 2175.92 2347.22 77.90 o 10 2 1 133.46 95.98 15.48 o 11 2 1 922.59 965.40 71.36 o 12 2 1 13.01 25.72 20.78 o 13 2 1 252.58 142.89 99.76 o 14 2 1 24.25 24.30 24.87 o -14 3 1 36.56 12.24 23.95 o -13 3 1 7.51 14.63 22.38 o -12 3 1 149.96 114.59 49.24 o -11 3 1 17.14 -8.81 15.10 o -10 3 1 59.05 77.55 14.11 o -9 3 1 58.54 23.27 12.56 o -8 3 1 650.65 709.70 18.68 o -7 3 1 116.28 106.02 18.22 o -6 3 1 5010.57 4948.98 268.70 o -5 3 1 670.15 883.77 73.63 o -4 3 1 3589.71 3304.47 111.57 o -3 3 1 4773.66 4701.83 128.98 o -2 3 1 389.23 283.37 61.46 o -1 3 1 10017.36 9278.73 72.49 o 0 3 1 2611.85 2231.06 44.71 o 1 3 1 12362.93 10918.71 292.30 o 2 3 1 321.63 302.68 21.76 o 3 3 1 21174.31 19988.88 1168.37 o 4 3 1 19.65 30.34 6.71 o 5 3 1 4590.81 4277.98 303.95 o 6 3 1 2257.67 2344.73 64.19 o 7 3 1 42.73 53.32 15.03 o 8 3 1 1348.98 1401.40 163.66 o 9 3 1 82.79 74.27 12.83 o 10 3 1 235.76 205.04 66.19 o 11 3 1 81.46 67.54 16.94 o 12 3 1 43.99 34.45 38.04 o 13 3 1 41.26 38.06 30.05 o 14 3 1 16.70 17.32 31.33 o -14 4 1 152.21 66.18 25.77 o -13 4 1 171.70 176.60 61.71 o -12 4 1 307.98 341.71 157.97 o -11 4 1 669.20 613.88 72.62 o -10 4 1 529.85 522.49 89.56 o -9 4 1 1898.13 1920.34 108.63 o -8 4 1 5.72 13.72 11.65 o -7 4 1 2681.02 2596.26 122.62 o -6 4 1 250.19 327.51 46.05 o -5 4 1 1391.80 1215.35 112.83 o -4 4 1 1426.51 1310.01 73.76 o -3 4 1 171.04 201.56 11.51 o -2 4 1 5380.51 5056.42 105.48 o -1 4 1 183.16 231.99 4.39 o 0 4 1 1915.17 1776.42 46.33 o 1 4 1 457.74 502.74 14.18 o 2 4 1 2719.62 2493.86 109.84 o 3 4 1 40.78 55.81 5.37 o 4 4 1 4858.15 4055.19 328.19 o 5 4 1 1732.24 1815.22 87.88 o 6 4 1 5665.49 5769.58 304.32 o 7 4 1 614.70 656.83 66.55 o 8 4 1 555.69 566.90 31.35 o 9 4 1 1158.12 1229.21 129.02 o 10 4 1 60.78 30.01 13.65 o 11 4 1 677.26 672.89 35.51 o 12 4 1 9.42 2.96 35.80 o 13 4 1 203.33 131.48 55.31 o 14 4 1 22.58 0.24 24.64 o -14 5 1 30.06 43.48 24.87 o -13 5 1 0.01 29.03 21.47 o -12 5 1 137.48 91.20 21.69 o -11 5 1 0.70 11.55 27.81 o -10 5 1 274.07 295.68 16.01 o -9 5 1 70.80 79.71 12.83 o -8 5 1 232.14 255.18 14.57 o -7 5 1 886.05 989.09 74.26 o -6 5 1 6033.88 6007.11 311.79 o -5 5 1 2987.36 3331.17 273.17 o -4 5 1 15207.41 14653.21 392.07 o -3 5 1 9525.25 9306.96 319.14 o -2 5 1 7553.25 6380.93 138.65 o -1 5 1 13223.23 12855.84 302.14 o 0 5 1 3769.54 3526.57 158.89 o 1 5 1 4251.37 3571.99 136.19 o 2 5 1 1380.41 1233.72 87.88 o 3 5 1 2321.06 1963.10 101.85 o 4 5 1 23.74 24.78 19.18 o 5 5 1 3398.00 3477.18 187.16 o 6 5 1 1873.08 1822.20 75.67 o 7 5 1 1626.06 1744.27 78.50 o 8 5 1 372.11 329.62 61.73 o 9 5 1 73.44 118.21 31.33 o 10 5 1 7.64 17.50 12.83 o 11 5 1 33.44 19.11 19.30 o 12 5 1 83.12 99.70 40.60 o 13 5 1 31.46 19.06 22.38 o -13 6 1 35.04 34.96 37.08 o -12 6 1 184.18 151.70 80.89 o -11 6 1 141.07 95.94 21.02 o -10 6 1 155.38 171.47 50.20 o -9 6 1 389.41 383.58 52.13 o -8 6 1 7.16 17.43 11.36 o -7 6 1 392.28 370.06 56.29 o -6 6 1 235.64 306.12 55.32 o -5 6 1 553.81 665.29 78.71 o -4 6 1 3418.58 3214.15 75.58 o -3 6 1 238.15 245.61 39.98 o -2 6 1 8692.19 8235.90 486.16 o -1 6 1 118.23 146.65 4.87 o 0 6 1 470.74 428.71 14.87 o 1 6 1 113.25 95.40 4.80 o 2 6 1 5550.92 5697.15 476.58 o 3 6 1 1191.80 1090.79 115.99 o 4 6 1 8976.98 8441.96 560.47 o 5 6 1 736.71 829.06 68.17 o 6 6 1 7867.03 7622.65 447.58 o 7 6 1 177.93 209.57 58.51 o 8 6 1 2434.62 2513.98 177.64 o 9 6 1 193.72 196.70 39.97 o 10 6 1 518.88 448.06 32.95 o 11 6 1 37.67 59.24 19.75 o 12 6 1 43.23 77.78 21.25 o 13 6 1 25.96 -12.63 22.70 o -13 7 1 2.95 65.69 23.28 o -12 7 1 75.60 38.05 44.76 o -11 7 1 28.64 -16.59 31.97 o -10 7 1 20.49 33.36 13.90 o -9 7 1 177.66 172.35 17.27 o -8 7 1 120.75 132.38 13.02 o -7 7 1 198.19 216.78 12.64 o -6 7 1 3229.57 3296.58 60.62 o -5 7 1 1294.60 1338.96 87.44 o -4 7 1 6213.61 6051.97 285.76 o -3 7 1 858.42 785.61 70.43 o -2 7 1 7488.44 7125.79 362.58 o -1 7 1 230.67 158.06 47.29 o 0 7 1 6849.84 6522.66 251.94 o 1 7 1 722.73 704.90 20.06 o 2 7 1 2724.62 2851.22 66.95 o 3 7 1 124.93 112.91 34.21 o 4 7 1 1234.28 1168.92 31.07 o 5 7 1 327.41 324.53 26.55 o 6 7 1 2029.46 2024.31 105.79 o 7 7 1 657.94 674.96 26.24 o 8 7 1 526.20 493.61 77.09 o 9 7 1 11.68 19.41 11.73 o 10 7 1 80.90 79.30 21.10 o 11 7 1 11.96 -19.02 19.02 o 12 7 1 18.90 6.89 23.66 o 13 7 1 17.72 58.18 23.51 o -13 8 1 30.21 37.62 23.25 o -12 8 1 118.06 156.23 69.06 o -11 8 1 23.89 7.85 22.38 o -10 8 1 201.58 233.52 24.30 o -9 8 1 55.78 48.61 42.84 o -8 8 1 396.36 455.62 71.96 o -7 8 1 30.20 34.51 11.01 o -6 8 1 2600.91 2926.17 190.21 o -5 8 1 172.67 139.76 16.31 o -4 8 1 2442.08 2478.94 153.04 o -3 8 1 600.50 646.55 30.08 o -2 8 1 1208.28 1256.16 25.59 o -1 8 1 1432.40 1560.76 62.44 o 0 8 1 33.12 21.94 5.19 o 1 8 1 124.36 121.26 5.98 o 2 8 1 1374.61 1210.08 56.39 o 3 8 1 503.43 542.23 41.27 o 4 8 1 2671.80 2664.84 138.32 o 5 8 1 632.73 652.26 66.23 o 6 8 1 2627.50 2961.56 210.75 o 7 8 1 214.25 261.11 17.59 o 8 8 1 1150.54 1194.45 109.15 o 9 8 1 0.56 -4.48 24.93 o 10 8 1 363.02 392.29 101.37 o 11 8 1 15.21 7.46 25.25 o 12 8 1 68.85 46.81 22.38 o -12 9 1 54.08 47.06 22.59 o -11 9 1 15.57 15.79 22.06 o -10 9 1 2.97 48.34 19.48 o -9 9 1 25.30 35.15 18.11 o -8 9 1 384.97 367.07 17.52 o -7 9 1 0.88 7.14 12.79 o -6 9 1 1557.64 1465.36 30.33 o -5 9 1 491.45 493.51 130.83 o -4 9 1 3821.72 3673.69 58.82 o -3 9 1 124.75 125.27 54.99 o -2 9 1 5897.28 5920.73 140.26 o -1 9 1 157.12 274.04 99.14 o 0 9 1 2527.33 2463.09 46.75 o 1 9 1 69.02 57.53 15.69 o 2 9 1 2589.46 2590.84 107.18 o 3 9 1 628.66 532.27 27.84 o 4 9 1 1165.39 1241.06 24.90 o 5 9 1 0.55 5.43 9.49 o 6 9 1 318.06 267.37 39.02 o 7 9 1 298.33 283.79 13.54 o 8 9 1 57.61 49.26 13.16 o 9 9 1 7.24 26.67 17.30 o 10 9 1 11.18 -7.37 20.78 o 11 9 1 0.24 25.64 21.12 o 12 9 1 5.55 -25.06 34.21 o -11 10 1 9.47 9.29 34.21 o -10 10 1 235.61 282.10 92.41 o -9 10 1 255.35 275.34 43.49 o -8 10 1 475.83 556.05 133.69 o -7 10 1 339.33 395.61 125.04 o -6 10 1 468.57 575.30 100.43 o -5 10 1 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