data_2240072 _cell_angle_alpha 90.000 _cell_angle_beta 103.446 _cell_angle_gamma 90.000 _cell_length_a 7.1880 _cell_length_b 22.6110 _cell_length_c 15.2343 _exptl_crystal_F_000 1292.00 _reflns_d_resolution_high 0.8406 _[local]_cod_data_source_file wm5062Isup2.hkl _[local]_cod_data_source_block I _shelx_title ' 070824c in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 430.08 _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 6717.38 7227.31 166.85 o 2 0 0 9373.26 9958.30 240.09 o 3 0 0 5134.87 5096.47 157.40 o 4 0 0 4079.70 4069.58 149.76 o 5 0 0 670.71 692.58 67.43 o 6 0 0 4338.63 5091.56 125.96 o 7 0 0 357.44 354.56 60.96 o 8 0 0 52.03 158.65 81.24 o 1 1 0 3702.69 3565.85 69.89 o 2 1 0 35454.48 38012.32 614.23 o 3 1 0 2619.50 2659.04 73.71 o 4 1 0 612.61 631.83 38.54 o 5 1 0 240.93 172.57 30.51 o 6 1 0 41.33 50.21 30.73 o 7 1 0 82.10 50.23 35.82 o 8 1 0 23.78 86.42 53.01 o 0 2 0 13421.02 12760.29 356.05 o 1 2 0 81.37 83.16 10.20 o 2 2 0 38025.70 39504.18 848.27 o 3 2 0 18.39 5.55 15.27 o 4 2 0 1063.38 980.00 44.79 o 5 2 0 173.10 194.90 26.74 o 6 2 0 1264.63 1417.64 65.92 o 7 2 0 205.27 217.39 48.80 o 8 2 0 50.46 60.70 69.24 o 1 3 0 8174.41 8226.67 150.60 o 2 3 0 246.14 218.10 15.42 o 3 3 0 7255.90 7618.43 115.58 o 4 3 0 2449.46 2695.81 85.94 o 5 3 0 1742.29 1664.90 51.68 o 6 3 0 92.77 114.43 34.99 o 7 3 0 641.00 753.97 78.57 o 8 3 0 36.50 -6.36 61.61 o 0 4 0 11682.67 12535.44 219.22 o 1 4 0 1705.94 1672.18 49.79 o 2 4 0 1199.37 1238.61 24.89 o 3 4 0 22.56 15.01 12.34 o 4 4 0 365.04 392.39 27.43 o 5 4 0 7.11 -2.96 21.06 o 6 4 0 683.76 756.28 59.36 o 7 4 0 74.69 54.18 44.76 o 8 4 0 0.91 -28.53 59.98 o 1 5 0 34214.39 34205.00 452.19 o 2 5 0 1738.89 1866.64 34.47 o 3 5 0 6236.67 6235.64 81.73 o 4 5 0 106.82 96.15 17.77 o 5 5 0 3364.23 3582.01 106.40 o 6 5 0 1.77 23.20 28.49 o 7 5 0 202.72 253.89 90.88 o 8 5 0 81.15 -15.63 59.79 o 0 6 0 78973.73 72240.43 1472.73 o 1 6 0 8893.27 8974.41 215.97 o 2 6 0 1522.60 1414.20 28.65 o 3 6 0 217.09 195.26 15.43 o 4 6 0 1042.49 876.07 38.65 o 5 6 0 980.80 1002.54 69.75 o 6 6 0 4583.58 4696.85 129.51 o 7 6 0 91.53 81.78 43.88 o 8 6 0 226.40 189.18 88.33 o 1 7 0 6787.15 6832.36 156.44 o 2 7 0 1483.01 1567.60 32.03 o 3 7 0 687.39 626.05 20.97 o 4 7 0 1095.08 1031.20 47.72 o 5 7 0 1.91 -13.32 20.11 o 6 7 0 173.16 202.43 50.45 o 7 7 0 0.26 2.18 37.11 o 8 7 0 26.69 -10.18 67.79 o 0 8 0 12636.85 11643.67 280.26 o 1 8 0 3.85 -3.10 13.07 o 2 8 0 2498.55 2501.40 69.05 o 3 8 0 864.03 933.76 40.94 o 4 8 0 4320.21 4450.60 104.09 o 5 8 0 434.29 531.33 46.81 o 6 8 0 1437.61 1515.55 68.23 o 7 8 0 324.23 385.48 60.87 o 1 9 0 7201.68 7074.21 121.60 o 2 9 0 314.48 398.32 32.24 o 3 9 0 4490.78 4418.52 98.16 o 4 9 0 29.74 2.30 19.75 o 5 9 0 2016.70 1822.95 69.61 o 6 9 0 91.78 109.00 34.67 o 7 9 0 329.59 351.17 59.64 o 0 10 0 907.87 688.40 52.71 o 1 10 0 4045.52 4208.98 86.84 o 2 10 0 199.25 187.04 26.31 o 3 10 0 544.99 596.67 38.98 o 4 10 0 150.45 127.86 28.52 o 5 10 0 81.17 73.85 29.34 o 6 10 0 36.69 21.28 29.14 o 7 10 0 246.45 210.83 54.78 o 1 11 0 13011.08 12839.92 201.90 o 2 11 0 1199.89 1249.29 48.14 o 3 11 0 5905.98 6033.62 160.46 o 4 11 0 1250.46 1227.47 55.68 o 5 11 0 1219.69 1176.44 77.12 o 6 11 0 75.59 74.72 33.71 o 7 11 0 184.97 208.31 55.66 o 0 12 0 10005.29 9893.23 267.90 o 1 12 0 2853.09 2882.56 73.58 o 2 12 0 227.20 284.40 32.29 o 3 12 0 285.29 318.84 37.40 o 4 12 0 603.53 574.15 53.49 o 5 12 0 158.03 166.71 36.70 o 6 12 0 77.68 22.31 33.23 o 7 12 0 11.90 -1.86 40.03 o 1 13 0 1134.95 1026.39 45.44 o 2 13 0 634.38 687.28 40.58 o 3 13 0 704.40 716.09 47.01 o 4 13 0 33.04 12.29 26.92 o 5 13 0 136.74 200.93 37.74 o 6 13 0 0.29 15.92 30.26 o 7 13 0 1.57 -6.00 42.63 o 0 14 0 7283.88 6796.02 214.83 o 1 14 0 256.79 225.38 46.01 o 2 14 0 3554.20 3583.67 92.72 o 3 14 0 5.92 -32.06 21.40 o 4 14 0 1622.10 1610.92 142.78 o 5 14 0 129.02 223.43 42.35 o 6 14 0 927.75 1062.47 74.42 o 7 14 0 602.73 790.34 88.81 o 1 15 0 1900.40 1872.49 65.34 o 2 15 0 58.08 117.63 31.09 o 3 15 0 1196.60 1190.19 78.56 o 4 15 0 351.98 421.19 48.68 o 5 15 0 632.65 605.49 59.14 o 6 15 0 148.44 141.86 43.72 o 0 16 0 873.16 797.63 72.70 o 1 16 0 451.31 428.34 51.43 o 2 16 0 3512.01 3361.94 99.75 o 3 16 0 21.98 40.74 30.45 o 4 16 0 607.05 771.40 60.96 o 5 16 0 4.17 -12.43 31.68 o 6 16 0 133.93 173.61 66.58 o 1 17 0 3484.51 3306.62 105.71 o 2 17 0 170.13 236.41 38.54 o 3 17 0 1380.43 1441.49 67.08 o 4 17 0 605.86 852.21 71.16 o 5 17 0 1163.73 1139.45 76.46 o 6 17 0 70.35 36.11 46.62 o 0 18 0 3622.70 3703.53 163.39 o 1 18 0 5.49 3.18 24.97 o 2 18 0 61.82 51.69 33.72 o 3 18 0 20.18 1.85 28.74 o 4 18 0 83.45 36.76 35.66 o 5 18 0 170.06 108.89 40.21 o 6 18 0 44.81 23.08 39.94 o 1 19 0 755.13 861.73 66.06 o 2 19 0 1772.45 1688.59 73.68 o 3 19 0 384.02 500.49 55.24 o 4 19 0 65.55 89.17 41.15 o 5 19 0 342.53 394.13 57.44 o 0 20 0 2682.08 2449.27 138.86 o 1 20 0 34.02 74.04 36.85 o 2 20 0 154.20 224.22 43.43 o 3 20 0 45.09 46.19 41.03 o 4 20 0 372.44 419.22 82.02 o 5 20 0 3.76 -55.42 41.34 o 1 21 0 0.63 -39.59 29.78 o 2 21 0 116.21 123.97 41.15 o 3 21 0 520.30 443.87 76.18 o 4 21 0 304.37 259.73 57.19 o 5 21 0 11.07 -11.28 41.73 o 0 22 0 2191.51 2242.80 140.31 o 1 22 0 124.05 138.03 45.09 o 2 22 0 2565.23 2454.96 106.83 o 3 22 0 146.96 102.80 46.17 o 4 22 0 182.08 92.38 46.71 o 1 23 0 604.43 495.13 67.07 o 2 23 0 110.92 187.14 52.62 o 3 23 0 155.07 96.36 45.10 o 4 23 0 63.50 42.13 70.80 o 0 24 0 433.51 643.14 113.76 o 1 24 0 45.22 38.98 42.60 o 2 24 0 73.05 64.47 42.77 o 3 24 0 3.12 66.76 47.92 o 1 25 0 521.76 594.18 73.86 o 2 25 0 60.58 50.61 45.96 o 3 25 0 327.02 387.61 96.22 o 0 26 0 37.75 39.80 63.43 o 1 26 0 23.71 -20.30 45.25 o 2 26 0 61.24 75.26 46.05 o -8 1 1 92.64 120.09 57.11 o -7 1 1 922.81 1107.06 174.28 o -6 1 1 792.14 697.95 40.55 o -5 1 1 343.70 343.89 33.84 o -4 1 1 3400.85 3636.89 87.53 o -3 1 1 1576.35 1686.98 43.44 o -2 1 1 72248.66 74107.91 882.05 o -1 1 1 7530.17 8137.73 105.46 o 0 1 1 17259.32 17438.44 273.06 o 1 1 1 2710.40 2546.63 69.07 o 2 1 1 595.14 499.71 25.48 o 3 1 1 808.39 828.44 37.80 o 4 1 1 1788.48 1811.67 61.21 o 5 1 1 125.08 126.83 28.77 o 6 1 1 749.72 608.51 52.51 o 7 1 1 428.75 459.11 47.71 o -8 2 1 7.86 65.13 47.39 o -7 2 1 815.07 697.49 120.30 o -6 2 1 3372.34 3171.22 80.87 o -5 2 1 634.45 600.54 33.73 o -4 2 1 9084.00 9408.11 137.18 o -3 2 1 14395.62 14817.66 242.66 o -2 2 1 14384.71 15323.83 228.13 o -1 2 1 17638.54 18276.93 402.97 o 0 2 1 944.64 862.93 13.97 o 1 2 1 5470.69 5436.40 86.98 o 2 2 1 0.06 4.04 11.53 o 3 2 1 14181.68 14688.33 224.91 o 4 2 1 349.12 320.23 33.52 o 5 2 1 1671.25 1681.10 65.27 o 6 2 1 31.70 4.94 28.55 o 7 2 1 338.49 316.80 44.70 o -8 3 1 88.12 88.25 54.24 o -7 3 1 256.51 330.87 63.49 o -6 3 1 278.86 239.23 47.66 o -5 3 1 32.03 8.01 17.11 o -4 3 1 5344.35 5476.71 92.47 o -3 3 1 1279.00 1361.80 35.97 o -2 3 1 231.51 315.79 15.93 o -1 3 1 14.83 3.48 5.69 o 0 3 1 728.63 637.80 15.24 o 1 3 1 1123.32 1089.74 30.87 o 2 3 1 2959.33 2878.81 107.41 o 3 3 1 1.27 -21.41 14.28 o 4 3 1 7.42 -9.80 16.97 o 5 3 1 0.44 -13.62 19.82 o 6 3 1 133.11 48.15 30.65 o 7 3 1 28.28 22.38 27.99 o -8 4 1 70.90 89.96 73.24 o -7 4 1 1355.80 1285.35 91.82 o -6 4 1 914.34 873.34 53.12 o -5 4 1 1123.27 1179.31 42.61 o -4 4 1 5145.45 5284.49 89.95 o -3 4 1 8633.80 8648.75 103.60 o -2 4 1 3343.51 3540.59 54.90 o -1 4 1 8075.29 8484.66 133.58 o 0 4 1 9158.22 9509.01 182.77 o 1 4 1 73.32 114.00 29.06 o 2 4 1 195.30 180.97 21.49 o 3 4 1 9495.15 10049.23 293.76 o 4 4 1 258.35 244.35 26.70 o 5 4 1 2144.76 2005.63 84.95 o 6 4 1 12.88 -11.98 25.83 o 7 4 1 19.56 6.07 31.06 o 8 4 1 17.00 -43.98 62.52 o -8 5 1 207.34 226.08 91.95 o -7 5 1 169.35 268.39 63.55 o -6 5 1 7.26 7.69 20.59 o -5 5 1 25.87 9.74 17.43 o -4 5 1 727.69 708.55 28.17 o -3 5 1 4316.98 4454.92 71.86 o -2 5 1 969.36 918.40 23.61 o -1 5 1 7616.21 7914.88 99.49 o 0 5 1 470.45 627.12 38.32 o 1 5 1 754.16 690.24 35.60 o 2 5 1 29.18 14.98 11.03 o 3 5 1 158.54 180.53 18.93 o 4 5 1 368.82 386.18 25.73 o 5 5 1 26.90 -28.96 20.19 o 6 5 1 875.27 927.47 64.76 o 7 5 1 0.31 -19.50 30.94 o 8 5 1 27.30 25.63 65.97 o -8 6 1 84.81 139.02 84.50 o -7 6 1 1.01 4.00 64.33 o -6 6 1 74.39 146.52 33.66 o -5 6 1 1066.49 1002.80 49.07 o -4 6 1 4.13 -1.56 12.95 o -3 6 1 1910.12 1928.20 41.62 o -2 6 1 250.45 267.45 27.57 o -1 6 1 2218.47 2394.69 41.24 o 0 6 1 4564.48 4548.07 66.66 o 1 6 1 924.63 1032.42 33.99 o 2 6 1 1597.68 1859.55 50.96 o 3 6 1 2496.20 2640.78 44.31 o 4 6 1 295.31 326.97 43.24 o 5 6 1 23.19 34.16 24.51 o 6 6 1 312.19 395.50 60.43 o 7 6 1 10.55 -7.19 27.10 o -8 7 1 319.36 487.96 85.58 o -7 7 1 1142.75 1298.12 147.38 o -6 7 1 2239.64 2044.19 75.74 o -5 7 1 2934.66 2697.52 109.15 o -4 7 1 3250.99 3279.71 63.41 o -3 7 1 2357.69 2439.43 47.34 o -2 7 1 9666.95 9359.93 122.14 o -1 7 1 23215.61 24431.34 283.19 o 0 7 1 642.62 548.23 44.15 o 1 7 1 1617.08 1565.85 43.97 o 2 7 1 5846.14 5593.98 143.92 o 3 7 1 88.62 113.84 22.82 o 4 7 1 7789.16 7950.86 312.55 o 5 7 1 25.00 -20.34 17.93 o 6 7 1 2197.54 1994.56 112.07 o 7 7 1 178.66 123.05 49.56 o -8 8 1 22.87 58.26 60.37 o -7 8 1 400.83 453.25 105.03 o -6 8 1 226.54 184.30 36.39 o -5 8 1 32.73 31.52 23.92 o -4 8 1 165.41 172.93 33.86 o -3 8 1 61.32 93.81 17.81 o -2 8 1 104.99 122.07 14.35 o -1 8 1 26491.38 26673.28 396.60 o 0 8 1 5478.24 5597.13 97.66 o 1 8 1 284.41 368.02 43.22 o 2 8 1 95.57 102.95 25.72 o 3 8 1 4727.47 4774.90 141.51 o 4 8 1 1707.08 1792.52 64.06 o 5 8 1 1134.71 1112.61 56.47 o 6 8 1 0.48 19.89 29.36 o 7 8 1 4.22 -19.63 31.79 o -7 9 1 462.72 580.82 119.76 o -6 9 1 665.31 725.75 57.79 o -5 9 1 1115.21 989.59 51.13 o -4 9 1 877.44 921.63 49.79 o -3 9 1 2960.78 3061.94 56.93 o -2 9 1 5874.22 5822.62 133.48 o -1 9 1 6359.91 6683.74 96.15 o 0 9 1 6965.76 7076.26 137.76 o 1 9 1 204.80 235.81 25.20 o 2 9 1 7414.43 8086.19 142.82 o 3 9 1 326.62 454.84 50.04 o 4 9 1 1490.13 1413.93 57.79 o 5 9 1 42.14 22.19 26.14 o 6 9 1 929.76 975.65 61.71 o 7 9 1 130.41 87.23 38.07 o -7 10 1 173.46 201.91 87.24 o -6 10 1 802.53 809.65 61.94 o -5 10 1 93.03 110.75 32.19 o -4 10 1 543.02 610.32 46.46 o -3 10 1 5318.28 5255.92 110.17 o -2 10 1 4966.44 4907.40 79.30 o -1 10 1 1114.78 1110.18 40.60 o 0 10 1 7.03 27.63 21.53 o 1 10 1 9107.16 8915.22 150.45 o 2 10 1 581.13 647.02 36.86 o 3 10 1 1944.72 1859.06 104.76 o 4 10 1 682.22 673.93 45.29 o 5 10 1 687.52 807.83 65.37 o 6 10 1 0.70 -24.50 25.43 o 7 10 1 138.53 146.38 48.38 o -7 11 1 6.41 -32.53 60.34 o -6 11 1 55.80 44.31 30.60 o -5 11 1 3.98 -32.92 21.95 o -4 11 1 312.84 283.55 66.41 o -3 11 1 10.24 11.75 19.01 o -2 11 1 904.62 908.65 41.22 o -1 11 1 195.54 217.14 35.60 o 0 11 1 1137.25 1082.31 48.19 o 1 11 1 568.02 633.96 40.50 o 2 11 1 1736.06 1652.79 56.48 o 3 11 1 67.43 63.72 24.96 o 4 11 1 220.99 182.90 32.96 o 5 11 1 211.19 189.02 45.96 o 6 11 1 7.98 -39.59 26.39 o 7 11 1 46.19 58.04 46.98 o -7 12 1 13.27 0.18 61.24 o -6 12 1 70.70 61.62 32.91 o -5 12 1 795.75 816.08 50.79 o -4 12 1 782.54 736.69 44.38 o -3 12 1 2238.08 2214.21 112.81 o -2 12 1 76.81 89.01 23.96 o -1 12 1 55.04 49.47 23.82 o 0 12 1 340.50 333.77 37.00 o 1 12 1 2176.74 2281.87 71.46 o 2 12 1 862.41 838.09 43.15 o 3 12 1 3564.01 3555.43 132.41 o 4 12 1 4.13 19.24 25.30 o 5 12 1 9.62 2.45 27.59 o 6 12 1 315.93 263.78 45.17 o 7 12 1 60.48 31.02 45.48 o -7 13 1 321.13 291.13 97.58 o -6 13 1 719.85 828.39 104.95 o -5 13 1 744.45 668.03 79.50 o -4 13 1 789.24 776.04 47.39 o -3 13 1 178.40 205.49 32.32 o -2 13 1 10381.82 9933.43 180.77 o -1 13 1 3727.98 3543.23 84.54 o 0 13 1 3632.74 3425.62 94.78 o 1 13 1 15.15 16.43 19.09 o 2 13 1 2924.91 2859.89 80.11 o 3 13 1 0.29 -11.15 22.31 o 4 13 1 3173.58 3625.38 156.23 o 5 13 1 0.49 -5.37 28.21 o 6 13 1 150.14 150.23 41.20 o 7 13 1 127.30 84.12 49.17 o -7 14 1 53.09 85.23 84.32 o -6 14 1 435.42 434.35 73.15 o -5 14 1 14.86 -3.13 27.54 o -4 14 1 78.63 33.64 28.85 o -3 14 1 270.17 305.34 38.15 o -2 14 1 691.30 751.70 47.15 o -1 14 1 1120.93 1114.81 49.21 o 0 14 1 414.08 457.41 46.88 o 1 14 1 361.24 437.74 40.14 o 2 14 1 305.67 326.89 38.10 o 3 14 1 37.91 25.70 26.77 o 4 14 1 330.89 420.09 48.60 o 5 14 1 21.55 11.36 31.80 o 6 14 1 20.20 -12.53 33.25 o -6 15 1 411.72 470.13 69.41 o -5 15 1 259.33 263.98 44.58 o -4 15 1 578.64 708.18 56.52 o -3 15 1 448.42 508.57 46.97 o -2 15 1 3019.89 3046.41 85.89 o -1 15 1 639.18 629.31 64.86 o 0 15 1 6481.70 6409.81 178.84 o 1 15 1 77.93 70.60 28.91 o 2 15 1 1065.04 1028.11 54.73 o 3 15 1 26.17 5.11 28.36 o 4 15 1 829.43 932.75 61.51 o 5 15 1 385.33 352.30 49.46 o 6 15 1 841.74 846.41 65.68 o -6 16 1 138.82 92.32 52.40 o -5 16 1 707.62 808.18 66.22 o -4 16 1 208.29 294.59 44.05 o -3 16 1 2313.74 2182.26 77.59 o -2 16 1 545.11 636.13 50.75 o -1 16 1 609.15 608.60 47.94 o 0 16 1 268.36 333.82 44.89 o 1 16 1 2913.98 2667.98 92.40 o 2 16 1 298.77 351.47 46.65 o 3 16 1 1373.72 1438.74 66.22 o 4 16 1 0.24 -27.48 28.94 o 5 16 1 607.26 736.61 67.02 o 6 16 1 27.62 -7.76 36.46 o -6 17 1 2.91 -2.88 46.93 o -5 17 1 46.85 31.92 51.17 o -4 17 1 156.78 143.85 38.29 o -3 17 1 2.39 -17.99 28.38 o -2 17 1 590.57 642.29 53.55 o -1 17 1 57.71 70.99 31.11 o 0 17 1 12.95 23.33 27.55 o 1 17 1 102.10 149.90 36.15 o 2 17 1 1.31 0.14 26.26 o 3 17 1 28.56 42.45 30.89 o 4 17 1 2.80 -6.13 31.22 o 5 17 1 0.86 -27.85 31.69 o 6 17 1 19.18 -35.17 50.44 o -6 18 1 67.57 -14.79 46.11 o -5 18 1 923.39 1064.48 79.21 o -4 18 1 671.58 753.00 64.54 o -3 18 1 1172.50 1088.65 60.72 o -2 18 1 152.52 168.42 37.58 o -1 18 1 818.61 910.11 58.51 o 0 18 1 695.67 707.40 63.35 o 1 18 1 740.76 748.06 95.68 o 2 18 1 95.14 112.38 35.14 o 3 18 1 1334.47 1370.54 68.74 o 4 18 1 5.23 -39.13 32.73 o 5 18 1 262.85 388.69 56.12 o 6 18 1 92.72 32.00 41.49 o -5 19 1 87.00 74.10 42.89 o -4 19 1 230.82 279.68 50.15 o -3 19 1 110.19 68.96 37.01 o -2 19 1 167.68 166.82 39.63 o -1 19 1 31.13 29.30 30.24 o 0 19 1 664.38 778.89 121.76 o 1 19 1 2.81 5.36 32.02 o 2 19 1 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