data_2240786 _cell_angle_alpha 90.000 _cell_angle_beta 90.852 _cell_angle_gamma 90.000 _cell_length_a 6.5190 _cell_length_b 16.6980 _cell_length_c 12.0190 _exptl_crystal_F_000 760.00 _reflns_d_resolution_high 0.8413 _cod_data_source_file wm5162Isup2.hkl _cod_data_source_block I _shelx_title ' cui in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 280.07 _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 4222.35 3803.34 71.26 o 4 0 0 9670.46 8880.75 132.38 o 6 0 0 15816.09 16950.00 598.33 o 1 1 0 572.54 652.94 39.35 o 3 1 0 338.44 316.80 11.29 o 5 1 0 491.45 456.00 16.22 o 7 1 0 56.73 42.06 22.19 o 2 2 0 611.98 591.65 14.72 o 4 2 0 8662.68 8834.34 105.85 o 6 2 0 2563.54 2568.98 55.31 o 1 3 0 37834.54 39202.58 421.42 o 3 3 0 17947.51 17767.79 206.62 o 5 3 0 10943.50 10765.21 149.17 o 7 3 0 3288.04 3413.45 243.35 o 0 4 0 203.17 255.39 30.52 o 2 4 0 406.74 478.01 15.72 o 4 4 0 134.87 138.85 10.13 o 6 4 0 118.32 84.54 14.80 o 1 5 0 23979.19 23779.45 244.48 o 3 5 0 9221.52 9040.90 80.35 o 5 5 0 5543.57 5495.65 87.86 o 7 5 0 2503.62 2704.83 149.07 o 0 6 0 1932.07 1967.66 109.23 o 2 6 0 13947.69 14229.79 145.70 o 4 6 0 4832.03 4778.60 67.65 o 6 6 0 529.73 505.03 25.28 o 1 7 0 157.82 169.21 16.46 o 3 7 0 529.97 498.80 21.60 o 5 7 0 964.60 916.42 33.50 o 7 7 0 22.89 0.00 36.94 o 0 8 0 26726.38 26265.48 731.65 o 2 8 0 11633.26 10764.85 119.49 o 4 8 0 12095.06 12326.60 146.87 o 6 8 0 6567.56 7165.17 236.92 o 1 9 0 250.48 200.47 12.33 o 3 9 0 523.91 510.99 24.88 o 5 9 0 74.05 92.22 13.72 o 0 10 0 2714.09 2726.62 164.64 o 2 10 0 4613.94 4715.64 78.33 o 4 10 0 1469.19 1319.86 88.61 o 6 10 0 46.90 13.33 17.74 o 1 11 0 17741.55 17680.16 252.35 o 3 11 0 5880.83 5795.69 111.96 o 5 11 0 4513.09 4835.16 96.55 o 0 12 0 5070.28 4893.11 177.75 o 2 12 0 200.95 201.38 16.04 o 4 12 0 27.69 20.65 11.22 o 6 12 0 10.57 3.97 16.16 o 1 13 0 4872.22 4692.16 182.53 o 3 13 0 2316.28 2222.01 73.26 o 5 13 0 3964.51 4019.84 133.35 o 0 14 0 7047.29 7232.16 346.15 o 2 14 0 4116.44 4142.46 210.42 o 4 14 0 770.49 871.79 60.10 o 1 15 0 39.21 38.33 21.25 o 3 15 0 167.66 126.79 22.54 o 5 15 0 45.42 31.60 15.43 o 0 16 0 4409.86 5164.91 299.57 o 2 16 0 4210.55 4435.85 196.60 o 4 16 0 3142.24 3458.22 125.16 o 1 17 0 137.19 106.33 35.08 o 3 17 0 1195.66 1109.52 98.81 o 0 18 0 240.83 244.15 73.89 o 2 18 0 71.62 20.56 21.25 o 1 19 0 1967.77 2552.01 160.14 o -7 1 1 135.07 133.09 35.15 o -5 1 1 3904.11 3955.79 69.88 o -3 1 1 319.20 452.96 17.66 o -1 1 1 995.07 1224.88 28.24 o 1 1 1 20008.93 20318.45 397.31 o 3 1 1 2994.67 2769.75 70.71 o 5 1 1 1934.48 1837.45 61.30 o 7 1 1 446.25 468.44 61.95 o -6 2 1 4811.90 4619.59 101.71 o -4 2 1 5039.11 5023.32 74.94 o -2 2 1 751.86 726.36 20.99 o 2 2 1 3689.19 3522.41 42.53 o 4 2 1 8059.08 7802.18 196.75 o 6 2 1 2424.48 2386.70 78.41 o -7 3 1 763.64 830.15 81.77 o -5 3 1 2744.69 2760.89 56.94 o -3 3 1 1984.58 1936.81 39.22 o -1 3 1 12527.10 12981.01 173.30 o 1 3 1 460.69 420.01 13.97 o 3 3 1 2281.80 2160.90 32.63 o 5 3 1 3096.49 3068.97 73.36 o 7 3 1 27.22 63.73 28.51 o -6 4 1 38.11 28.40 7.12 o -4 4 1 231.08 249.86 14.55 o -2 4 1 1168.02 1282.20 26.05 o 0 4 1 5944.74 6208.82 175.48 o 2 4 1 0.32 5.45 4.07 o 4 4 1 556.92 537.18 17.69 o 6 4 1 273.44 235.84 30.02 o -7 5 1 666.12 751.74 77.74 o -5 5 1 2798.64 2737.33 60.13 o -3 5 1 3087.57 2915.72 43.87 o -1 5 1 7174.95 7396.12 110.87 o 1 5 1 1145.83 1105.47 28.73 o 3 5 1 6335.59 6296.36 85.27 o 5 5 1 2270.29 2230.36 68.16 o 7 5 1 29.88 0.00 22.95 o -6 6 1 609.66 587.33 31.36 o -4 6 1 4045.80 4138.99 63.66 o -2 6 1 22098.94 23572.03 224.06 o 0 6 1 298.59 267.82 27.54 o 2 6 1 17234.06 17655.09 185.80 o 4 6 1 7145.06 7312.17 88.08 o 6 6 1 298.93 280.24 25.10 o -7 7 1 291.07 277.50 49.69 o -5 7 1 2783.36 2792.84 65.38 o -3 7 1 150.90 124.97 11.05 o -1 7 1 6320.54 6157.18 102.92 o 1 7 1 46.79 28.93 7.19 o 3 7 1 1773.73 1675.48 40.19 o 5 7 1 1328.63 1275.34 42.57 o 7 7 1 19.34 35.52 51.40 o -6 8 1 37.54 18.92 10.77 o -4 8 1 439.39 446.29 21.57 o -2 8 1 1395.13 1497.95 39.32 o 0 8 1 28.11 20.12 11.96 o 2 8 1 1114.08 1182.79 31.25 o 4 8 1 255.23 223.65 15.28 o 6 8 1 539.91 513.97 43.73 o -5 9 1 5346.54 5385.05 111.55 o -3 9 1 3541.87 3627.07 101.98 o -1 9 1 193.27 115.92 10.78 o 1 9 1 8620.38 9049.01 229.69 o 3 9 1 1021.95 929.30 33.94 o 5 9 1 1621.33 1625.34 47.65 o -6 10 1 3509.66 3632.17 130.10 o -4 10 1 183.87 139.18 15.53 o -2 10 1 3245.79 3137.68 70.67 o 0 10 1 7140.67 7187.92 248.97 o 2 10 1 465.91 405.71 21.99 o 4 10 1 5036.23 4678.50 339.13 o 6 10 1 651.98 706.44 56.34 o -5 11 1 335.56 303.55 25.12 o -3 11 1 121.33 116.40 14.55 o -1 11 1 460.71 452.49 23.12 o 1 11 1 2804.62 2789.48 84.67 o 3 11 1 658.45 629.49 28.06 o 5 11 1 198.96 187.58 22.59 o -6 12 1 38.31 0.00 23.20 o -4 12 1 206.45 187.33 18.58 o -2 12 1 60.65 64.97 15.59 o 0 12 1 904.37 828.86 43.01 o 2 12 1 1489.27 1463.67 57.30 o 4 12 1 377.40 308.51 22.12 o 6 12 1 833.89 818.07 59.89 o -5 13 1 1948.16 2086.53 79.87 o -3 13 1 181.50 175.17 20.28 o -1 13 1 1292.11 1215.54 88.50 o 1 13 1 3529.03 3478.35 112.44 o 3 13 1 1002.53 1036.05 59.04 o 5 13 1 1361.64 1399.97 62.93 o -4 14 1 2671.78 2598.74 133.03 o -2 14 1 1495.68 1441.32 60.64 o 0 14 1 189.49 184.06 49.79 o 2 14 1 2854.68 2934.93 97.19 o 4 14 1 2153.40 2238.83 97.23 o -5 15 1 814.68 957.91 74.98 o -3 15 1 11.70 13.40 12.88 o -1 15 1 1666.29 1739.85 115.25 o 1 15 1 377.50 326.12 50.26 o 3 15 1 6.98 2.64 11.15 o 5 15 1 362.84 274.60 35.60 o -4 16 1 468.03 469.85 114.45 o -2 16 1 225.23 230.20 44.75 o 0 16 1 791.86 748.86 77.21 o 2 16 1 712.19 753.95 64.70 o 4 16 1 465.67 404.57 41.78 o -3 17 1 1594.29 1831.28 173.07 o -1 17 1 1430.00 1496.98 114.51 o 1 17 1 723.17 698.52 83.12 o 3 17 1 1754.62 1906.37 128.21 o -2 18 1 1167.74 1361.70 112.99 o 0 18 1 1248.42 1270.23 112.04 o 2 18 1 1061.09 1253.41 204.80 o -1 19 1 145.43 127.39 39.96 o 1 19 1 1.59 12.78 23.77 o -6 0 2 78.02 52.90 11.15 o -4 0 2 11.86 29.40 13.33 o -2 0 2 26.55 32.71 10.65 o 0 0 2 5795.40 6102.16 178.29 o 2 0 2 1954.63 1917.87 106.01 o 4 0 2 1613.42 1572.52 122.88 o 6 0 2 0.00 1.61 24.90 o -7 1 2 3342.40 3557.46 174.34 o -5 1 2 12973.87 13107.88 157.27 o -3 1 2 15571.48 15666.45 183.44 o -1 1 2 36638.01 39211.39 675.51 o 1 1 2 21938.18 21627.35 305.08 o 3 1 2 9697.21 8923.44 258.23 o 5 1 2 9263.42 9239.58 264.92 o 7 1 2 4064.97 4384.08 195.92 o -6 2 2 2739.30 2606.05 170.44 o -4 2 2 3461.59 3337.84 61.06 o -2 2 2 9655.30 10256.41 115.67 o 0 2 2 27825.32 29879.66 846.10 o 2 2 2 2528.00 2477.48 49.46 o 4 2 2 2038.59 1827.59 71.85 o 6 2 2 2335.05 2455.97 132.19 o -7 3 2 54.78 11.79 21.81 o -5 3 2 73.09 52.52 12.95 o -3 3 2 26.98 12.63 5.63 o -1 3 2 648.94 689.16 37.17 o 1 3 2 22420.62 23906.54 301.01 o 3 3 2 16.25 23.63 6.20 o 5 3 2 481.75 402.26 30.26 o 7 3 2 15.65 50.92 27.39 o -6 4 2 5116.39 5323.57 96.17 o -4 4 2 17899.63 18058.91 200.69 o -2 4 2 36556.67 37564.38 350.59 o 0 4 2 28950.20 29000.16 522.74 o 2 4 2 23172.02 22708.34 242.72 o 4 4 2 18179.62 18021.62 299.97 o 6 4 2 7148.21 7742.72 170.84 o -7 5 2 1.46 0.00 24.50 o -5 5 2 4304.67 4419.32 93.95 o -3 5 2 2456.07 2473.67 46.71 o -1 5 2 8305.51 8993.21 160.61 o 1 5 2 13199.96 13767.79 174.52 o 3 5 2 596.11 663.92 21.46 o 5 5 2 51.26 31.56 9.77 o 7 5 2 956.98 993.08 89.14 o -6 6 2 1416.62 1426.84 53.33 o -4 6 2 3716.56 3729.02 66.48 o -2 6 2 1512.71 1265.52 30.88 o 0 6 2 4944.31 4819.23 136.83 o 2 6 2 6939.55 6869.33 97.71 o 4 6 2 905.65 816.28 25.56 o 6 6 2 1365.94 1460.37 56.07 o -7 7 2 3152.15 3243.15 185.92 o -5 7 2 943.28 926.54 48.23 o -3 7 2 19129.53 19461.88 362.48 o -1 7 2 34988.03 36306.23 637.57 o 1 7 2 10045.99 9017.77 141.73 o 3 7 2 23645.13 23971.04 250.33 o 5 7 2 6650.64 6494.19 160.08 o 7 7 2 2458.14 2659.79 149.85 o -6 8 2 237.54 210.97 23.89 o -4 8 2 513.93 471.34 24.63 o -2 8 2 572.16 550.99 23.57 o 0 8 2 51.03 56.17 18.47 o 2 8 2 2242.90 2398.57 56.74 o 4 8 2 856.72 806.74 29.19 o 6 8 2 89.81 88.43 21.47 o -5 9 2 6500.41 6422.22 142.75 o -3 9 2 7266.15 7255.98 117.63 o -1 9 2 11658.51 10907.93 256.47 o 1 9 2 5776.02 5370.34 107.64 o 3 9 2 9133.32 9328.24 148.54 o 5 9 2 1577.09 1629.72 41.36 o -6 10 2 886.79 902.98 58.98 o -4 10 2 6904.03 6494.12 477.21 o -2 10 2 1919.85 1893.04 50.20 o 0 10 2 6545.86 6453.83 196.77 o 2 10 2 5425.26 5258.33 96.55 o 4 10 2 1825.96 1699.03 72.80 o 6 10 2 4405.54 4662.33 178.93 o -5 11 2 119.07 100.68 32.57 o -3 11 2 33.64 30.08 9.67 o -1 11 2 481.72 438.95 25.58 o 1 11 2 681.41 595.71 37.53 o 3 11 2 480.46 437.64 24.68 o 5 11 2 286.39 235.43 36.89 o -6 12 2 4569.21 4624.78 228.49 o -4 12 2 5216.84 5370.99 115.55 o -2 12 2 9265.13 9357.19 165.52 o 0 12 2 17276.69 17737.46 297.05 o 2 12 2 5796.00 5854.63 130.37 o 4 12 2 4484.73 4808.75 104.60 o 6 12 2 2911.18 3263.03 124.07 o -5 13 2 354.17 337.59 32.85 o -3 13 2 25.26 48.97 15.55 o -1 13 2 584.41 542.89 32.85 o 1 13 2 2099.46 1985.45 74.94 o 3 13 2 107.56 87.65 13.38 o 5 13 2 127.02 140.77 20.66 o -4 14 2 6.02 0.00 14.06 o -2 14 2 930.66 874.11 56.86 o 0 14 2 602.65 517.58 22.56 o 2 14 2 668.99 701.02 47.04 o 4 14 2 1843.84 1835.08 86.91 o -3 15 2 6656.68 6835.40 247.42 o -1 15 2 9991.05 7816.38 1123.28 o 1 15 2 673.36 690.13 40.05 o 3 15 2 4700.01 5074.41 161.91 o -4 16 2 111.05 94.51 28.33 o -2 16 2 60.28 56.40 24.70 o 0 16 2 19.11 0.00 23.20 o 2 16 2 222.51 210.91 25.90 o 4 16 2 9.36 21.60 16.44 o -3 17 2 350.20 495.06 67.01 o -1 17 2 2992.01 3317.82 175.19 o 1 17 2 2562.26 2471.02 147.64 o 3 17 2 2613.65 2820.35 158.80 o -2 18 2 2373.93 2532.45 157.77 o 0 18 2 1457.90 1576.91 121.51 o 2 18 2 1738.58 1991.98 136.03 o -1 19 2 76.96 118.19 37.85 o 1 19 2 22.49 18.27 58.63 o -7 1 3 226.78 210.12 24.61 o -5 1 3 3250.46 3211.55 64.34 o -3 1 3 13.53 24.88 7.69 o -1 1 3 3055.35 3068.59 154.20 o 1 1 3 73137.74 72791.23 1001.56 o 3 1 3 2427.53 2178.41 68.14 o 5 1 3 10.27 21.68 18.17 o 7 1 3 1336.27 1395.24 108.18 o -6 2 3 2398.11 2277.39 60.85 o -4 2 3 1860.32 1839.11 41.94 o -2 2 3 22573.55 24699.54 294.21 o 0 2 3 1086.49 910.75 61.04 o 2 2 3 17377.74 17402.44 186.85 o 4 2 3 4449.62 4177.15 102.72 o 6 2 3 481.66 498.97 59.56 o -7 3 3 659.43 584.29 50.77 o -5 3 3 1604.05 1633.30 48.74 o -3 3 3 2928.44 3140.44 62.95 o -1 3 3 1226.29 1189.46 55.37 o 1 3 3 849.52 805.68 27.62 o 3 3 3 670.07 607.96 21.84 o 5 3 3 1380.04 1301.30 54.59 o 7 3 3 634.57 581.91 91.56 o -6 4 3 185.11 143.31 15.65 o -4 4 3 146.24 131.06 12.21 o -2 4 3 16.70 29.96 6.27 o 0 4 3 4152.74 4621.56 125.78 o 2 4 3 963.90 974.76 27.28 o 4 4 3 280.90 284.07 20.73 o 6 4 3 334.99 322.75 48.68 o -7 5 3 2818.26 2836.47 154.05 o -5 5 3 8.34 3.27 9.99 o -3 5 3 4947.82 5212.03 133.57 o -1 5 3 9397.06 9731.60 219.42 o 1 5 3 37.35 69.77 9.90 o 3 5 3 7995.73 8095.77 109.37 o 5 5 3 829.08 808.13 37.85 o 7 5 3 194.33 166.32 39.47 o -6 6 3 4645.34 4579.87 120.37 o -4 6 3 14.72 23.92 7.35 o -2 6 3 6693.88 7146.10 104.45 o 0 6 3 7692.43 7810.52 195.33 o 2 6 3 2561.47 2369.37 50.43 o 4 6 3 3484.56 3308.07 59.16 o 6 6 3 162.66 186.12 23.36 o -7 7 3 1361.48 1313.92 146.17 o -5 7 3 761.85 671.25 43.52 o -3 7 3 1609.51 1665.25 47.77 o -1 7 3 2521.95 2393.25 71.35 o 1 7 3 315.42 239.54 16.51 o 3 7 3 2988.74 2791.05 59.03 o 5 7 3 120.91 120.39 12.42 o 7 7 3 1100.07 1079.30 95.65 o -6 8 3 159.08 137.05 23.46 o -4 8 3 2.99 4.09 7.38 o -2 8 3 79.37 77.63 10.75 o 0 8 3 178.68 139.52 24.90 o 2 8 3 348.96 320.38 20.58 o 4 8 3 18.33 18.77 6.34 o 6 8 3 1.08 0.00 21.72 o -5 9 3 3294.06 3139.63 95.82 o -3 9 3 2251.30 2211.19 58.73 o -1 9 3 226.20 127.78 20.24 o 1 9 3 4412.20 4290.64 90.83 o 3 9 3 326.26 258.41 20.36 o 5 9 3 821.13 839.07 33.40 o -6 10 3 2013.86 1910.69 89.78 o -4 10 3 820.27 842.02 35.03 o -2 10 3 5361.63 5181.17 108.41 o 0 10 3 4243.91 4246.45 154.18 o 2 10 3 6266.57 6173.23 102.39 o 4 10 3 1824.89 1891.57 54.88 o 6 10 3 659.07 725.53 54.64 o -5 11 3 50.59 69.34 16.58 o -3 11 3 456.41 456.01 33.98 o -1 11 3 1587.43 1567.85 57.33 o 1 11 3 1843.40 1726.16 57.04 o 3 11 3 1557.15 1595.45 52.26 o 5 11 3 26.33 48.15 17.86 o -4 12 3 377.47 379.76 33.16 o -2 12 3 131.62 117.50 15.48 o 0 12 3 1301.43 1376.72 74.17 o 2 12 3 516.55 431.34 23.51 o 4 12 3 0.90 0.00 8.50 o -5 13 3 1133.41 1217.25 74.53 o -3 13 3 904.74 893.95 55.70 o -1 13 3 1088.35 985.09 71.47 o 1 13 3 9130.75 8833.80 198.86 o 3 13 3 1456.98 1457.56 50.91 o 5 13 3 175.38 155.76 21.71 o -4 14 3 1373.77 1299.60 99.56 o -2 14 3 1415.47 1351.81 65.27 o 0 14 3 1354.20 1384.02 99.91 o 2 14 3 1225.11 1315.31 68.23 o 4 14 3 701.17 815.19 45.66 o -3 15 3 1212.97 1165.32 96.61 o -1 15 3 131.06 136.62 19.33 o 1 15 3 35.87 17.06 12.97 o 3 15 3 955.54 900.94 59.85 o -4 16 3 7.79 0.00 23.53 o -2 16 3 963.68 880.98 102.80 o 0 16 3 135.16 148.04 19.07 o 2 16 3 55.34 48.82 17.83 o 4 16 3 802.63 849.72 62.10 o -3 17 3 234.33 189.66 43.02 o -1 17 3 1317.04 1458.71 134.52 o 1 17 3 1094.92 1082.87 99.09 o 3 17 3 194.70 289.38 59.43 o -2 18 3 1307.87 1374.28 115.13 o 0 18 3 442.06 540.75 71.55 o 2 18 3 840.87 989.20 97.12 o -1 19 3 15.46 28.73 28.50 o 1 19 3 46.80 112.03 81.52 o -6 0 4 2630.88 2804.44 85.95 o -4 0 4 23526.99 25842.61 425.60 o -2 0 4 20222.86 21590.01 423.93 o 0 0 4 738.46 709.96 57.02 o 2 0 4 78440.73 79560.43 1316.67 o 4 0 4 8358.14 8648.88 350.97 o 6 0 4 5250.90 5505.44 304.39 o -7 1 4 518.01 488.54 38.72 o -5 1 4 23.21 14.09 8.27 o -3 1 4 13.59 10.64 7.98 o -1 1 4 6751.65 7580.42 181.44 o 1 1 4 840.95 756.92 41.27 o 3 1 4 201.92 150.89 8.55 o 5 1 4 385.91 288.75 43.94 o 7 1 4 8.00 0.00 20.58 o -6 2 4 1596.02 1552.87 52.38 o -4 2 4 3798.99 3678.36 66.48 o -2 2 4 17388.84 18806.23 241.14 o 0 2 4 5136.96 5007.06 133.73 o 2 2 4 5666.14 5557.02 92.51 o 4 2 4 1705.00 1617.72 44.30 o 6 2 4 1526.24 1600.35 109.75 o -7 3 4 5238.12 5551.79 161.47 o -5 3 4 7727.48 7882.56 207.15 o -3 3 4 18316.48 19385.98 255.54 o -1 3 4 16348.15 17375.98 656.96 o 1 3 4 8744.29 8447.96 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