data_2020004 _cell_angle_alpha 90.000 _cell_angle_beta 129.491 _cell_angle_gamma 90.000 _cell_length_a 27.0043 _cell_length_b 7.9145 _cell_length_c 17.9803 _exptl_crystal_F_000 1432.00 _reflns_d_resolution_high 0.8411 _cod_data_source_file wq30902sup3.hkl _cod_data_source_block 2 _shelx_title ' L2011052679_0m in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 345.31 _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 9529.36 8953.04 189.53 o 4 0 0 117816.84 117022.51 2129.58 o 6 0 0 79850.14 74694.38 2376.16 o 8 0 0 26421.47 24982.69 556.66 o 10 0 0 57212.30 55141.52 1127.13 o 12 0 0 22376.81 23365.90 335.26 o 14 0 0 191.35 220.67 21.96 o 16 0 0 5750.46 6426.47 270.94 o 18 0 0 2541.56 3214.28 148.60 o 20 0 0 4522.50 5130.80 304.83 o 22 0 0 1120.72 1108.18 202.89 o 24 0 0 616.31 552.27 142.87 o 1 1 0 41414.66 38107.85 571.21 o 3 1 0 2336.73 2147.20 85.59 o 5 1 0 4564.45 4414.57 89.74 o 7 1 0 2598.30 2070.39 62.49 o 9 1 0 22194.34 20521.38 248.64 o 11 1 0 9791.36 9100.77 142.82 o 13 1 0 3521.48 3264.97 71.75 o 15 1 0 600.59 610.43 40.36 o 17 1 0 1744.61 1833.85 95.24 o 19 1 0 2404.46 2752.03 126.30 o 21 1 0 513.89 522.64 63.62 o 23 1 0 546.64 674.71 90.94 o 0 2 0 119240.93 153410.67 4971.83 o 2 2 0 107945.41 103615.47 1324.56 o 4 2 0 7869.04 8064.66 127.21 o 6 2 0 3147.68 2665.74 71.77 o 8 2 0 14844.06 14059.55 228.04 o 10 2 0 5112.78 4781.69 116.37 o 12 2 0 844.50 732.19 36.87 o 14 2 0 3434.32 3659.26 102.49 o 16 2 0 6.09 -10.06 10.03 o 18 2 0 1413.58 1496.10 79.75 o 20 2 0 4.37 -6.46 13.54 o 22 2 0 196.87 146.45 32.77 o 24 2 0 40.89 51.04 25.21 o 1 3 0 1696.25 2135.39 53.56 o 3 3 0 138.67 107.07 13.71 o 5 3 0 978.50 1004.87 35.66 o 7 3 0 18.06 31.38 7.00 o 9 3 0 47.75 21.61 10.42 o 11 3 0 596.98 601.90 49.17 o 13 3 0 246.51 218.12 29.60 o 15 3 0 180.55 238.90 30.84 o 17 3 0 88.77 86.44 16.72 o 19 3 0 8.24 1.07 12.58 o 21 3 0 612.62 520.08 64.19 o 23 3 0 41.14 25.73 19.80 o 0 4 0 743.54 831.38 53.86 o 2 4 0 38154.04 39717.36 998.48 o 4 4 0 2130.72 1796.14 54.81 o 6 4 0 4034.56 4100.46 83.73 o 8 4 0 5382.65 5105.56 117.26 o 10 4 0 2670.63 2709.71 83.41 o 12 4 0 1093.92 1065.73 70.47 o 14 4 0 3116.91 3244.70 116.47 o 16 4 0 42.80 44.97 14.62 o 18 4 0 915.20 1062.98 76.95 o 20 4 0 9.30 14.81 15.69 o 22 4 0 559.60 548.56 80.98 o 1 5 0 16192.42 20993.90 295.06 o 3 5 0 8288.57 7875.73 192.03 o 5 5 0 11342.57 10583.60 201.08 o 7 5 0 3210.31 2855.09 94.71 o 9 5 0 2721.20 2639.55 93.20 o 11 5 0 3689.57 3780.50 138.65 o 13 5 0 1501.60 1499.63 105.82 o 15 5 0 2013.43 1966.20 111.40 o 17 5 0 866.60 897.79 76.72 o 19 5 0 56.69 45.49 20.27 o 0 6 0 11252.65 14146.83 330.08 o 2 6 0 2798.92 3351.09 117.11 o 4 6 0 9412.51 9217.74 239.11 o 6 6 0 2746.84 2437.04 106.84 o 8 6 0 5332.28 5232.33 170.08 o 10 6 0 4004.39 3948.52 180.31 o 12 6 0 5556.21 5196.47 217.64 o 14 6 0 2653.84 2629.53 154.35 o 16 6 0 2926.07 3060.73 171.83 o 18 6 0 489.49 523.52 66.00 o 1 7 0 899.59 1194.10 75.85 o 3 7 0 1795.51 1734.63 89.54 o 5 7 0 360.57 280.20 38.97 o 7 7 0 2184.41 2049.90 104.56 o 9 7 0 1141.83 1214.68 119.19 o 11 7 0 1734.55 1800.99 140.65 o 13 7 0 1763.61 1726.51 324.86 o 15 7 0 749.45 675.51 90.36 o 0 8 0 201.44 190.75 78.90 o 2 8 0 435.65 325.28 49.46 o 4 8 0 1.32 -1.17 19.13 o 6 8 0 744.87 685.52 85.45 o 8 8 0 6.72 -23.78 19.11 o 10 8 0 153.46 62.11 60.39 o 12 8 0 31.35 2.62 31.04 o 1 9 0 123.54 199.22 51.34 o 3 9 0 155.18 71.13 136.96 o 5 9 0 7.32 20.67 29.78 o 7 9 0 187.29 114.41 178.82 o -25 1 1 209.37 217.33 51.74 o -23 1 1 942.06 971.94 114.18 o -21 1 1 434.25 565.70 79.58 o -19 1 1 1275.62 1363.10 95.64 o -17 1 1 1645.74 1614.47 87.00 o -15 1 1 4693.69 4921.27 103.31 o -13 1 1 1646.05 1594.07 52.45 o -11 1 1 498.37 447.73 26.90 o -9 1 1 18537.96 18752.75 244.80 o -7 1 1 14746.07 13025.62 191.55 o -5 1 1 60227.67 56435.88 747.21 o -3 1 1 35849.03 32510.54 506.76 o -1 1 1 15980.71 21847.08 339.82 o 1 1 1 1987.44 1926.98 70.71 o 3 1 1 112641.08 103027.77 1531.91 o 5 1 1 8216.08 7862.11 129.54 o 7 1 1 4.51 10.88 5.62 o 9 1 1 5144.82 4972.32 87.56 o 11 1 1 169.24 148.18 14.52 o 13 1 1 13.95 6.82 5.78 o 15 1 1 8962.84 9312.61 166.17 o 17 1 1 2188.82 2376.02 112.04 o 19 1 1 4625.89 5196.20 184.95 o 21 1 1 100.38 66.44 25.92 o 23 1 1 857.91 896.24 171.65 o -24 2 1 213.67 199.05 44.70 o -22 2 1 792.34 805.91 83.38 o -20 2 1 577.95 733.70 75.85 o -18 2 1 1922.32 1963.97 87.42 o -16 2 1 2906.20 2989.95 93.41 o -14 2 1 7165.32 7215.16 150.04 o -12 2 1 3274.75 2923.49 69.39 o -10 2 1 5991.61 5809.21 105.63 o -8 2 1 39163.90 37283.48 489.17 o -6 2 1 28274.23 25574.69 346.18 o -4 2 1 58429.63 56221.25 742.45 o -2 2 1 1456.55 1235.73 81.02 o 0 2 1 6554.45 6193.34 152.28 o 2 2 1 18734.63 16412.21 253.13 o 4 2 1 42836.03 38147.31 485.06 o 6 2 1 13215.45 12101.93 199.28 o 8 2 1 4411.51 3928.36 100.70 o 10 2 1 5103.90 4915.29 122.36 o 12 2 1 4096.24 4006.91 98.15 o 14 2 1 5798.85 5911.38 140.14 o 16 2 1 2043.53 2119.00 88.65 o 18 2 1 1896.72 2135.53 110.88 o 20 2 1 579.49 603.72 72.27 o 22 2 1 1144.41 1295.27 111.48 o -23 3 1 522.85 671.51 75.87 o -21 3 1 2088.78 2384.66 125.89 o -19 3 1 2285.28 2460.97 105.83 o -17 3 1 5721.80 6178.40 153.91 o -15 3 1 4095.90 4354.16 120.04 o -13 3 1 10459.22 10617.64 239.75 o -11 3 1 10355.83 10337.94 203.68 o -9 3 1 14419.77 13148.34 230.70 o -7 3 1 42499.06 40398.02 601.78 o -5 3 1 23271.21 20644.15 428.46 o -3 3 1 17737.06 16301.24 263.88 o -1 3 1 843.92 1006.87 35.36 o 1 3 1 22566.60 20640.73 333.20 o 3 3 1 2111.10 1795.53 51.77 o 5 3 1 21253.09 19954.73 244.06 o 7 3 1 9870.57 8710.54 153.63 o 9 3 1 1267.91 1089.88 50.87 o 11 3 1 3664.43 3680.07 112.05 o 13 3 1 7971.03 8350.19 192.23 o 15 3 1 13.14 9.44 11.30 o 17 3 1 8119.38 8704.16 196.50 o 19 3 1 13.79 14.36 21.08 o 21 3 1 1583.34 1945.46 153.91 o -22 4 1 606.36 638.24 88.93 o -20 4 1 2015.45 2201.36 106.65 o -18 4 1 2209.09 2377.65 94.13 o -16 4 1 2560.88 2554.24 95.52 o -14 4 1 535.68 590.73 54.38 o -12 4 1 2971.40 2965.24 103.88 o -10 4 1 4247.07 3908.62 109.40 o -8 4 1 2309.92 2071.94 73.25 o -6 4 1 22283.21 20347.54 274.27 o -4 4 1 2465.76 2295.62 69.67 o -2 4 1 18229.27 21121.38 280.76 o 0 4 1 13891.02 18890.95 257.88 o 2 4 1 17674.25 16708.36 219.79 o 4 4 1 13059.61 12463.47 178.81 o 6 4 1 13488.94 12283.50 178.78 o 8 4 1 7002.20 6882.13 142.81 o 10 4 1 2394.18 2534.03 93.63 o 12 4 1 2703.77 2689.34 115.86 o 14 4 1 1182.15 1306.12 79.14 o 16 4 1 1652.54 1767.63 104.25 o 18 4 1 632.20 655.71 61.24 o 20 4 1 1161.59 1163.27 103.52 o -21 5 1 201.04 140.43 45.42 o -19 5 1 940.32 918.49 90.95 o -17 5 1 495.91 537.55 67.20 o -15 5 1 1210.65 1291.92 87.27 o -13 5 1 23.18 36.43 14.80 o -11 5 1 1217.96 1268.15 87.25 o -9 5 1 998.03 1022.28 60.16 o -7 5 1 587.46 469.25 43.22 o -5 5 1 1192.48 1147.12 52.85 o -3 5 1 219.28 276.83 48.44 o -1 5 1 3458.72 4460.90 103.38 o 1 5 1 99.17 70.43 12.01 o 3 5 1 3847.11 3315.13 89.27 o 5 5 1 569.77 508.55 45.37 o 7 5 1 1722.41 1602.76 64.02 o 9 5 1 1411.63 1379.40 109.34 o 11 5 1 2672.97 2871.32 127.92 o 13 5 1 101.93 157.80 32.37 o 15 5 1 2886.21 2638.32 129.25 o 17 5 1 2.93 16.99 19.12 o 19 5 1 1190.65 1106.65 90.48 o -20 6 1 41.52 8.31 18.40 o -18 6 1 13.87 33.59 17.78 o -16 6 1 39.07 39.17 22.23 o -14 6 1 2.97 -7.66 16.67 o -12 6 1 491.81 462.92 67.40 o -10 6 1 62.93 56.11 21.09 o -8 6 1 152.28 152.32 27.09 o -6 6 1 2318.86 1982.02 81.06 o -4 6 1 117.72 121.10 21.26 o -2 6 1 1899.50 1903.33 67.84 o 0 6 1 327.82 995.39 54.58 o 2 6 1 20.12 21.96 13.49 o 4 6 1 114.48 72.65 19.32 o 6 6 1 380.47 369.34 48.76 o 8 6 1 10.24 22.23 21.91 o 10 6 1 424.43 303.07 52.01 o 12 6 1 228.25 249.77 59.23 o 14 6 1 61.54 35.21 21.75 o 16 6 1 1.84 1.81 23.28 o 18 6 1 5.76 -0.80 25.87 o -17 7 1 130.03 91.26 47.91 o -15 7 1 739.71 812.57 101.55 o -13 7 1 588.31 433.20 67.91 o -11 7 1 1525.63 1411.98 132.00 o -9 7 1 698.17 626.65 83.68 o -7 7 1 1380.45 1332.31 82.05 o -5 7 1 3770.46 3746.01 140.43 o -3 7 1 949.89 1087.13 77.50 o -1 7 1 3273.96 4355.99 130.57 o 1 7 1 405.16 466.08 52.39 o 3 7 1 1926.89 1821.95 104.46 o 5 7 1 3315.70 3397.13 144.79 o 7 7 1 3562.31 3581.89 145.19 o 9 7 1 745.32 588.18 78.67 o 11 7 1 1667.51 1855.94 146.03 o 13 7 1 383.90 302.68 55.72 o 15 7 1 2047.52 2124.75 156.42 o -12 8 1 1138.42 947.20 107.30 o -10 8 1 1252.96 1314.83 164.45 o -8 8 1 2269.24 1995.92 160.90 o -6 8 1 1184.93 1179.17 115.87 o -4 8 1 3380.13 3391.43 164.75 o -2 8 1 914.94 931.11 224.26 o 0 8 1 472.65 687.16 106.50 o 2 8 1 887.45 1138.81 97.20 o 4 8 1 1844.32 1869.42 103.64 o 6 8 1 1476.67 1507.30 97.67 o 8 8 1 1096.47 1096.81 111.51 o 10 8 1 389.99 358.43 57.91 o 12 8 1 402.63 255.32 42.39 o -7 9 1 830.08 705.47 108.80 o -5 9 1 848.01 946.45 134.66 o -3 9 1 2021.94 2262.50 174.88 o -1 9 1 306.67 338.63 67.11 o 1 9 1 1076.79 1403.68 237.90 o 3 9 1 1674.53 1730.77 191.50 o 5 9 1 1416.90 1033.76 108.75 o -26 0 2 1722.19 2153.39 320.09 o -24 0 2 326.44 473.09 137.28 o -22 0 2 1421.84 1529.43 244.57 o -20 0 2 1447.55 1600.24 190.63 o -18 0 2 2624.21 2982.87 159.85 o -16 0 2 4535.66 4581.57 192.62 o -14 0 2 4321.69 4151.06 143.93 o -12 0 2 9924.57 9566.11 229.94 o -10 0 2 58.56 74.01 18.23 o -8 0 2 7481.19 3880.99 169.47 o -6 0 2 245.82 226.06 54.79 o -4 0 2 5107.19 4780.93 176.58 o -2 0 2 16588.55 19523.57 528.74 o 0 0 2 61508.32 57321.57 1043.62 o 2 0 2 41.41 49.84 19.04 o 4 0 2 20956.83 18211.42 397.82 o 6 0 2 6233.11 5669.21 180.24 o 8 0 2 1646.36 1362.67 58.80 o 10 0 2 14820.65 13789.12 212.15 o 12 0 2 3478.55 3684.39 94.16 o 14 0 2 5409.22 5650.48 139.89 o 16 0 2 518.14 628.07 101.09 o 18 0 2 4661.48 5094.60 262.77 o 20 0 2 1283.22 1686.22 185.71 o 22 0 2 1482.45 1613.96 261.73 o -25 1 2 1163.19 1310.05 266.30 o -23 1 2 977.82 1053.45 343.92 o -21 1 2 1538.80 1730.39 111.75 o -19 1 2 2893.55 3393.76 136.04 o -17 1 2 9733.00 9995.21 243.84 o -15 1 2 13272.44 12666.91 187.23 o -13 1 2 23409.51 22525.63 277.15 o -11 1 2 29950.97 29407.41 362.32 o -9 1 2 34626.58 33454.07 433.75 o -7 1 2 51675.99 48786.57 590.78 o -5 1 2 62432.77 58058.54 770.49 o -3 1 2 36788.57 33931.99 714.61 o -1 1 2 37699.46 34971.61 664.34 o 1 1 2 55642.84 50844.93 960.54 o 3 1 2 5379.70 4632.95 87.92 o 5 1 2 8717.27 8288.46 129.36 o 7 1 2 4205.51 4007.72 75.18 o 9 1 2 4965.57 4789.22 83.71 o 11 1 2 9529.71 9157.83 128.65 o 13 1 2 4110.76 4322.32 84.32 o 15 1 2 1878.48 2042.88 65.99 o 17 1 2 973.15 1130.59 87.16 o 19 1 2 1051.33 1279.23 104.22 o 21 1 2 843.55 909.03 110.85 o -26 2 2 148.48 125.06 33.79 o -24 2 2 1004.86 1040.78 97.05 o -22 2 2 59.79 2.85 27.05 o -20 2 2 126.21 128.22 30.61 o -18 2 2 1327.18 1348.90 76.03 o -16 2 2 3513.46 3680.06 102.65 o -14 2 2 4000.85 3714.97 98.37 o -12 2 2 510.26 506.51 28.98 o -10 2 2 8255.51 8341.51 146.30 o -8 2 2 5654.74 4889.61 120.73 o -6 2 2 15438.90 14006.34 369.80 o -4 2 2 3071.78 2569.71 62.84 o -2 2 2 196.23 147.45 16.63 o 0 2 2 279.32 326.46 33.76 o 2 2 2 32359.07 30056.51 420.72 o 4 2 2 348.49 284.39 23.48 o 6 2 2 190.17 123.55 16.69 o 8 2 2 3056.69 2907.34 71.95 o 10 2 2 1984.79 1986.73 65.96 o 12 2 2 6285.78 6045.09 150.97 o 14 2 2 700.41 814.46 54.49 o 16 2 2 1198.01 1338.70 72.52 o 18 2 2 49.99 28.78 18.35 o 20 2 2 552.38 674.91 75.00 o 22 2 2 294.54 283.03 72.40 o -25 3 2 36.30 -12.11 17.83 o -23 3 2 16.06 19.84 17.85 o -21 3 2 162.92 69.73 22.29 o -19 3 2 76.38 56.09 22.98 o -17 3 2 164.27 133.34 23.20 o -15 3 2 17.36 18.50 10.51 o -13 3 2 4041.02 3876.36 116.76 o -11 3 2 9992.00 9898.07 220.04 o -9 3 2 1729.47 1706.09 73.27 o -7 3 2 135.70 148.88 26.73 o -5 3 2 3057.85 3102.39 73.81 o -3 3 2 1386.91 1952.69 60.99 o -1 3 2 2147.51 2436.00 54.19 o 1 3 2 1674.18 1421.76 41.37 o 3 3 2 21596.47 20302.49 271.08 o 5 3 2 139.06 187.96 20.81 o 7 3 2 1709.15 1560.37 56.05 o 9 3 2 12.62 12.35 8.19 o 11 3 2 458.45 443.96 67.17 o 13 3 2 51.97 51.51 15.80 o 15 3 2 285.48 185.55 28.52 o 17 3 2 388.28 389.38 42.28 o 19 3 2 88.59 68.70 24.34 o 21 3 2 13.63 30.11 22.26 o -24 4 2 188.12 162.50 30.63 o -22 4 2 220.29 263.19 39.00 o -20 4 2 484.67 505.73 82.16 o -18 4 2 1136.51 1125.12 85.54 o -16 4 2 710.18 714.62 88.42 o -14 4 2 1913.98 1899.17 94.31 o -12 4 2 5602.32 5159.81 158.65 o -10 4 2 8327.05 7914.81 167.85 o -8 4 2 2807.70 2615.26 86.06 o -6 4 2 553.90 391.85 28.93 o -4 4 2 3618.82 3280.06 88.76 o -2 4 2 8763.52 10829.73 170.68 o 0 4 2 1880.50 2531.77 96.83 o 2 4 2 1051.80 908.57 37.94 o 4 4 2 1723.40 1927.21 55.38 o 6 4 2 312.02 306.48 25.27 o 8 4 2 1717.99 1502.64 60.42 o 10 4 2 1107.97 1109.21 67.04 o 12 4 2 324.89 380.10 68.17 o 14 4 2 12.87 12.46 17.49 o 16 4 2 947.14 1051.47 94.80 o 18 4 2 85.56 92.41 33.43 o 20 4 2 301.56 306.14 48.97 o -21 5 2 1446.72 1658.21 128.49 o -19 5 2 2053.00 2081.68 116.39 o -17 5 2 2398.67 2463.49 108.88 o -15 5 2 3754.42 4043.73 154.10 o -13 5 2 3412.39 3394.41 134.46 o -11 5 2 4699.52 4438.39 149.84 o -9 5 2 8342.55 7979.25 177.34 o -7 5 2 3667.47 3750.28 108.99 o -5 5 2 1960.07 1745.83 83.14 o -3 5 2 17025.57 22721.74 326.33 o -1 5 2 18094.18 23122.40 332.78 o 1 5 2 7271.76 7172.23 139.01 o 3 5 2 12354.39 11841.66 183.80 o 5 5 2 1340.65 1333.15 72.34 o 7 5 2 2407.12 2395.20 94.46 o 9 5 2 10096.28 10138.23 262.13 o 11 5 2 1020.65 995.31 90.85 o 13 5 2 1387.81 1541.00 108.02 o 15 5 2 635.83 452.73 58.57 o 17 5 2 701.56 669.71 76.42 o -20 6 2 1016.74 1181.24 109.37 o -18 6 2 900.42 965.71 94.62 o -16 6 2 1953.16 2277.73 140.47 o -14 6 2 2397.47 2632.40 146.91 o -12 6 2 3211.14 3192.79 132.89 o -10 6 2 5249.22 5239.95 169.47 o -8 6 2 3123.29 2808.72 100.14 o -6 6 2 3561.17 3717.84 171.20 o -4 6 2 4243.53 6621.80 318.14 o -2 6 2 7997.19 10752.19 194.30 o 0 6 2 9768.58 10813.73 290.03 o 2 6 2 4933.06 4674.30 137.82 o 4 6 2 3804.13 3718.56 138.59 o 6 6 2 2271.30 2195.89 107.39 o 8 6 2 6744.24 6510.44 180.45 o 10 6 2 3839.39 4224.04 167.77 o 12 6 2 2155.97 2097.87 123.17 o 14 6 2 1631.47 1473.39 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