data_2020003 _cell_angle_alpha 90.000 _cell_angle_beta 97.251 _cell_angle_gamma 90.000 _cell_length_a 23.1681 _cell_length_b 13.0753 _cell_length_c 13.2643 _exptl_crystal_F_000 1960.00 _reflns_d_resolution_high 0.8409 _cod_data_source_file wq30901sup2.hkl _cod_data_source_block 1 _shelx_title ' L2011052656_1_0m in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 697.76 _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 4 0 0 4449.65 3044.71 77.31 o 6 0 0 27351.98 26088.87 611.35 o 8 0 0 20254.15 18867.25 253.08 o 10 0 0 11212.68 10928.85 152.02 o 12 0 0 5526.85 5272.54 80.44 o 14 0 0 11219.31 10821.09 154.74 o 16 0 0 13464.32 13201.02 188.08 o 18 0 0 16247.23 16250.54 229.90 o 20 0 0 7326.10 7454.56 118.02 o 22 0 0 1114.36 1184.75 44.82 o 24 0 0 846.77 919.64 47.24 o 26 0 0 279.09 309.94 33.20 o 1 1 0 15307.52 15810.03 643.71 o 3 1 0 17365.38 16965.31 198.57 o 5 1 0 1561.53 1414.60 21.63 o 7 1 0 568.05 538.03 10.57 o 9 1 0 1650.64 1549.05 22.95 o 11 1 0 11603.36 11559.67 113.90 o 13 1 0 806.48 746.77 21.65 o 15 1 0 24.63 42.10 7.60 o 17 1 0 1532.67 1548.69 26.22 o 19 1 0 4512.15 4349.21 54.02 o 21 1 0 2318.35 2369.74 41.12 o 23 1 0 535.43 513.65 22.05 o 25 1 0 8.95 18.67 16.01 o 27 1 0 508.77 505.18 28.21 o 0 2 0 816.42 710.67 29.49 o 2 2 0 17652.52 18038.62 186.52 o 4 2 0 4811.65 4470.63 47.45 o 6 2 0 1389.59 1758.61 23.58 o 8 2 0 196.20 143.56 31.35 o 10 2 0 1180.69 1136.60 27.93 o 12 2 0 4083.91 4157.99 46.87 o 14 2 0 8035.82 7906.11 82.79 o 16 2 0 3126.00 2823.00 45.80 o 18 2 0 4506.77 4326.18 64.05 o 20 2 0 719.40 723.71 24.65 o 22 2 0 871.50 798.84 23.67 o 24 2 0 570.91 580.80 21.82 o 26 2 0 18.81 20.45 15.66 o 1 3 0 16084.19 17910.80 208.16 o 3 3 0 110106.31 113324.73 1300.35 o 5 3 0 16986.84 16270.88 234.45 o 7 3 0 8863.87 8898.97 80.81 o 9 3 0 2138.34 1854.20 21.88 o 11 3 0 18511.27 18967.75 168.60 o 13 3 0 12895.79 12691.61 126.05 o 15 3 0 2785.60 2903.82 34.80 o 17 3 0 8433.62 8166.75 81.21 o 19 3 0 2888.02 2847.65 40.60 o 21 3 0 6179.21 6125.44 94.24 o 23 3 0 3.05 14.23 12.33 o 25 3 0 1224.16 1262.86 45.14 o 0 4 0 11203.51 11038.02 184.69 o 2 4 0 2530.08 2775.04 37.13 o 4 4 0 32570.18 35590.48 333.75 o 6 4 0 16676.01 17525.78 237.44 o 8 4 0 10846.26 10515.44 103.06 o 10 4 0 1038.33 1010.82 19.41 o 12 4 0 1.62 14.22 5.95 o 14 4 0 702.21 789.73 16.04 o 16 4 0 15.14 17.21 8.10 o 18 4 0 367.71 417.89 19.55 o 20 4 0 28.18 18.90 11.21 o 22 4 0 198.68 192.95 16.33 o 24 4 0 3699.70 3814.97 66.04 o 26 4 0 67.84 76.95 18.09 o 1 5 0 438.11 492.30 13.04 o 3 5 0 309.31 267.00 8.63 o 5 5 0 957.69 805.69 13.89 o 7 5 0 113.28 134.84 7.78 o 9 5 0 10386.72 10478.48 113.95 o 11 5 0 163.35 103.73 9.36 o 13 5 0 1895.09 1809.04 25.09 o 15 5 0 1109.64 1237.67 43.26 o 17 5 0 134.72 126.74 11.59 o 19 5 0 345.97 357.86 18.02 o 21 5 0 78.76 71.54 13.81 o 23 5 0 724.42 713.16 27.12 o 25 5 0 98.13 66.53 18.13 o 0 6 0 10260.01 9880.40 170.30 o 2 6 0 20707.00 20967.32 225.33 o 4 6 0 1491.87 1601.94 22.81 o 6 6 0 53735.18 56009.41 537.07 o 8 6 0 23983.23 24666.68 264.33 o 10 6 0 1209.07 1020.13 20.26 o 12 6 0 298.09 347.98 50.66 o 14 6 0 12104.06 12021.40 151.68 o 16 6 0 3284.68 3210.42 54.09 o 18 6 0 1873.65 1895.50 36.02 o 20 6 0 128.93 152.49 15.45 o 22 6 0 893.20 883.38 28.87 o 24 6 0 2184.34 2342.11 46.25 o 1 7 0 1081.32 1049.87 20.68 o 3 7 0 14827.52 14957.03 159.34 o 5 7 0 550.33 639.30 15.06 o 7 7 0 1488.84 1421.79 45.98 o 9 7 0 10463.65 11091.79 123.20 o 11 7 0 1555.67 1438.74 34.71 o 13 7 0 176.86 150.59 15.43 o 15 7 0 453.57 455.00 20.63 o 17 7 0 4.14 7.73 12.18 o 19 7 0 1422.95 1500.72 37.54 o 21 7 0 819.32 850.89 31.84 o 23 7 0 8.44 5.88 17.92 o 0 8 0 146.43 132.93 18.74 o 2 8 0 1889.32 1867.37 28.30 o 4 8 0 471.39 410.56 20.84 o 6 8 0 8423.85 8798.97 93.36 o 8 8 0 1796.88 1819.42 38.74 o 10 8 0 164.00 173.47 13.86 o 12 8 0 50.67 38.13 13.23 o 14 8 0 561.84 604.98 28.90 o 16 8 0 2472.61 2486.49 55.48 o 18 8 0 288.58 312.54 21.10 o 20 8 0 252.87 247.12 21.73 o 22 8 0 297.91 289.45 24.03 o 1 9 0 3086.89 2939.21 46.31 o 3 9 0 19710.22 19533.14 208.05 o 5 9 0 2764.57 2614.31 34.33 o 7 9 0 2071.02 2145.85 41.43 o 9 9 0 4002.44 3964.80 64.70 o 11 9 0 19784.52 19483.85 236.39 o 13 9 0 5893.93 5859.89 84.83 o 15 9 0 1983.00 2055.56 55.14 o 17 9 0 2541.49 2556.09 92.36 o 19 9 0 2704.27 2881.87 56.35 o 21 9 0 1417.53 1509.39 42.76 o 0 10 0 11573.55 11775.45 210.01 o 2 10 0 2067.58 2062.91 40.86 o 4 10 0 2912.98 2784.97 41.44 o 6 10 0 933.26 869.73 25.11 o 8 10 0 18.38 8.68 11.27 o 10 10 0 1255.28 1169.70 30.89 o 12 10 0 63.37 60.85 15.39 o 14 10 0 139.18 144.99 19.10 o 16 10 0 1467.53 1462.30 38.29 o 18 10 0 589.37 632.64 31.78 o 20 10 0 12.71 3.79 20.82 o 1 11 0 17.49 12.99 11.54 o 3 11 0 91.70 120.79 14.09 o 5 11 0 2785.66 2840.10 68.18 o 7 11 0 104.12 112.20 20.41 o 9 11 0 1314.23 1059.87 41.47 o 11 11 0 510.94 489.72 23.22 o 13 11 0 1528.26 1455.80 68.90 o 15 11 0 72.89 66.30 19.56 o 17 11 0 167.53 115.19 23.02 o 19 11 0 21.65 31.14 22.61 o 0 12 0 4520.16 4602.01 142.72 o 2 12 0 385.54 449.90 29.57 o 4 12 0 959.50 995.72 51.54 o 6 12 0 4456.27 4285.15 92.71 o 8 12 0 1399.94 1294.96 39.97 o 10 12 0 194.82 203.22 23.48 o 12 12 0 284.60 301.93 32.02 o 14 12 0 3068.39 2879.59 82.58 o 16 12 0 976.02 1085.19 49.05 o 1 13 0 167.22 161.51 24.63 o 3 13 0 262.98 228.10 28.71 o 5 13 0 3140.59 2978.28 63.72 o 7 13 0 106.96 91.29 20.29 o 9 13 0 11.60 29.36 22.10 o 11 13 0 181.18 245.86 32.73 o 13 13 0 1431.00 1282.71 89.92 o 0 14 0 1169.78 1155.80 84.27 o 2 14 0 128.30 132.45 32.16 o 4 14 0 93.32 112.19 33.84 o 6 14 0 338.48 287.88 30.01 o 8 14 0 34.15 -3.17 25.07 o 10 14 0 3.91 -11.36 27.50 o 1 15 0 23.22 90.06 36.49 o 3 15 0 2191.04 2180.32 121.39 o 5 15 0 1789.95 1824.99 77.07 o 7 15 0 104.94 94.81 32.90 o -27 1 1 185.58 147.28 18.96 o -25 1 1 365.53 374.03 23.11 o -23 1 1 3372.23 3442.82 53.52 o -21 1 1 1641.12 1612.98 33.23 o -19 1 1 725.29 698.38 21.75 o -17 1 1 5851.31 5624.84 63.78 o -15 1 1 13117.15 12785.28 128.07 o -13 1 1 15186.84 15359.38 150.18 o -11 1 1 9564.82 10232.58 108.72 o -9 1 1 4534.57 3850.11 45.41 o -7 1 1 145.45 104.29 10.18 o -5 1 1 3765.94 3599.73 36.99 o -3 1 1 2223.81 2235.49 36.25 o -1 1 1 61058.00 63305.45 1328.46 o 1 1 1 63125.42 64307.16 744.33 o 3 1 1 35949.78 36657.54 498.66 o 5 1 1 14776.78 15217.90 161.28 o 7 1 1 738.21 1039.46 15.31 o 9 1 1 16922.36 16110.29 154.72 o 11 1 1 989.83 1040.26 21.74 o 13 1 1 3448.49 3496.34 41.76 o 15 1 1 10749.28 10529.56 112.86 o 17 1 1 6810.70 6525.60 72.89 o 19 1 1 1661.91 1680.84 31.43 o 21 1 1 1931.49 2020.68 56.96 o 23 1 1 134.34 144.81 15.69 o 25 1 1 126.78 159.95 19.69 o 27 1 1 249.69 232.86 27.27 o -26 2 1 1045.23 1095.38 32.75 o -24 2 1 355.34 406.11 19.21 o -22 2 1 2767.21 2754.49 41.63 o -20 2 1 896.61 881.71 26.46 o -18 2 1 6563.11 6157.03 69.81 o -16 2 1 1210.55 1213.26 26.16 o -14 2 1 2162.71 2029.08 26.81 o -12 2 1 127.67 80.84 7.29 o -10 2 1 12353.08 11992.40 117.04 o -8 2 1 753.48 707.89 10.98 o -6 2 1 21158.92 21555.27 245.71 o -4 2 1 26753.26 27624.51 318.69 o -2 2 1 879.83 833.13 21.66 o 0 2 1 43039.27 42524.63 487.97 o 2 2 1 87813.92 86769.79 1830.22 o 4 2 1 36530.99 38127.41 431.75 o 6 2 1 57.83 117.14 11.08 o 8 2 1 7788.64 8301.62 90.10 o 10 2 1 5943.68 5910.64 67.63 o 12 2 1 6131.02 5504.42 121.45 o 14 2 1 5448.06 5212.39 65.91 o 16 2 1 817.61 841.19 19.70 o 18 2 1 4978.03 4882.11 59.35 o 20 2 1 1510.25 1553.13 31.91 o 22 2 1 2382.55 2201.85 40.46 o 24 2 1 22.78 27.38 13.34 o 26 2 1 296.05 384.17 21.47 o -25 3 1 236.01 283.61 19.91 o -23 3 1 957.06 942.30 25.71 o -21 3 1 792.31 776.75 28.11 o -19 3 1 12.11 14.48 10.10 o -17 3 1 1.39 -7.80 7.80 o -15 3 1 170.12 146.22 8.75 o -13 3 1 1173.07 1101.78 18.92 o -11 3 1 185.62 227.01 8.65 o -9 3 1 132.26 138.96 7.91 o -7 3 1 4272.85 4504.75 48.36 o -5 3 1 880.87 913.61 15.39 o -3 3 1 57806.21 62393.29 721.33 o -1 3 1 41936.57 46171.70 613.26 o 1 3 1 14047.58 14544.25 247.46 o 3 3 1 37155.91 41743.11 429.84 o 5 3 1 15940.18 16869.94 182.47 o 7 3 1 4.82 -4.21 4.21 o 9 3 1 1714.30 1978.83 23.93 o 11 3 1 30.18 53.34 6.77 o 13 3 1 132.54 89.08 8.34 o 15 3 1 631.97 664.52 16.16 o 17 3 1 11397.73 11685.11 112.61 o 19 3 1 284.62 266.42 14.47 o 21 3 1 96.79 76.33 13.19 o 23 3 1 601.60 573.14 21.67 o 25 3 1 93.11 69.81 15.32 o -26 4 1 2797.25 2754.07 52.95 o -24 4 1 8.15 19.33 14.56 o -22 4 1 1381.74 1425.13 51.10 o -20 4 1 4925.94 4948.15 71.48 o -18 4 1 2640.95 2620.56 43.82 o -16 4 1 188.43 194.61 16.16 o -14 4 1 7716.93 7929.70 89.05 o -12 4 1 23689.54 24537.01 221.32 o -10 4 1 35504.76 36932.16 321.26 o -8 4 1 511.41 667.41 17.03 o -6 4 1 29759.98 31352.32 357.82 o -4 4 1 52665.75 56601.49 528.62 o -2 4 1 1890.01 2207.42 27.24 o 0 4 1 236.53 265.31 9.12 o 2 4 1 719.18 566.31 12.20 o 4 4 1 36803.06 36306.15 521.06 o 6 4 1 6407.62 6045.32 68.85 o 8 4 1 627.44 662.45 12.04 o 10 4 1 1207.17 980.50 29.60 o 12 4 1 15976.81 16256.06 149.90 o 14 4 1 5411.50 5292.70 57.31 o 16 4 1 770.19 793.47 17.66 o 18 4 1 1909.04 1905.72 31.39 o 20 4 1 3689.81 3618.11 48.89 o 22 4 1 2199.35 2286.52 41.08 o 24 4 1 173.48 179.04 20.59 o 26 4 1 560.04 623.86 37.41 o -25 5 1 5796.22 5956.31 93.34 o -23 5 1 926.45 992.43 39.72 o -21 5 1 1356.84 1318.02 34.34 o -19 5 1 98.98 95.78 13.11 o -17 5 1 7844.42 7643.02 148.86 o -15 5 1 6413.96 6317.46 70.22 o -13 5 1 331.17 289.74 11.58 o -11 5 1 354.47 442.77 13.24 o -9 5 1 15661.48 15599.56 150.94 o -7 5 1 65411.92 70139.37 805.95 o -5 5 1 2758.32 3619.28 39.34 o -3 5 1 14437.31 14862.78 156.32 o -1 5 1 5741.35 5001.67 56.37 o 1 5 1 15039.35 14647.09 173.20 o 3 5 1 2882.75 2908.47 52.78 o 5 5 1 4387.96 4265.89 48.58 o 7 5 1 10300.18 9840.52 97.58 o 9 5 1 4430.02 3897.94 46.18 o 11 5 1 19442.66 20408.62 182.07 o 13 5 1 89.51 93.37 8.56 o 15 5 1 12577.16 12457.01 139.83 o 17 5 1 2317.79 2263.75 46.18 o 19 5 1 342.01 313.96 17.64 o 21 5 1 437.55 431.66 20.68 o 23 5 1 2144.10 2262.81 48.35 o 25 5 1 2441.22 2552.94 60.24 o -24 6 1 43.40 16.28 18.31 o -22 6 1 0.35 -13.64 13.64 o -20 6 1 224.66 216.34 17.49 o -18 6 1 92.73 84.63 12.45 o -16 6 1 31.33 34.07 17.42 o -14 6 1 101.67 99.50 13.28 o -12 6 1 3.85 0.59 8.72 o -10 6 1 3453.59 3764.62 61.34 o -8 6 1 526.79 587.64 18.25 o -6 6 1 8854.69 9689.44 102.89 o -4 6 1 9267.33 10532.74 114.10 o -2 6 1 2372.60 2797.02 35.46 o 0 6 1 182.85 193.90 11.79 o 2 6 1 1.06 -0.86 4.66 o 4 6 1 55.04 56.48 5.91 o 6 6 1 3936.74 4102.51 53.27 o 8 6 1 2989.06 2914.72 41.91 o 10 6 1 1747.59 1912.45 28.09 o 12 6 1 297.88 322.85 18.58 o 14 6 1 37.25 42.80 11.07 o 16 6 1 898.62 892.04 33.19 o 18 6 1 27.57 20.38 12.06 o 20 6 1 9.24 25.60 13.71 o 22 6 1 11.94 14.18 15.96 o 24 6 1 0.13 5.23 16.34 o -23 7 1 941.48 926.10 35.20 o -21 7 1 451.45 476.39 28.64 o -19 7 1 773.47 750.56 31.80 o -17 7 1 2724.81 2984.92 65.62 o -15 7 1 3208.98 3242.21 54.62 o -13 7 1 1995.27 1889.39 37.96 o -11 7 1 476.06 411.22 34.19 o -9 7 1 4437.46 4049.02 68.12 o -7 7 1 37635.09 37434.81 357.47 o -5 7 1 1776.06 2209.25 28.58 o -3 7 1 422.16 567.73 14.12 o -1 7 1 1228.97 1034.82 18.53 o 1 7 1 6319.18 6062.89 73.91 o 3 7 1 4962.17 5204.65 61.63 o 5 7 1 737.69 904.88 16.93 o 7 7 1 26732.79 26950.81 282.51 o 9 7 1 7260.44 7231.37 85.69 o 11 7 1 38.58 56.07 14.68 o 13 7 1 5438.51 5516.07 85.53 o 15 7 1 835.51 828.94 26.89 o 17 7 1 3115.72 3108.72 55.07 o 19 7 1 272.22 250.69 22.14 o 21 7 1 174.11 182.19 25.97 o 23 7 1 506.33 533.13 39.82 o -22 8 1 13.02 20.98 19.62 o -20 8 1 1115.98 1037.46 49.04 o -18 8 1 439.62 461.75 27.26 o -16 8 1 243.47 256.43 18.31 o -14 8 1 2208.15 2197.73 54.43 o -12 8 1 10069.34 9997.40 182.47 o -10 8 1 3378.45 3247.03 51.70 o -8 8 1 346.18 320.66 17.79 o -6 8 1 2862.32 2866.87 35.70 o -4 8 1 17262.64 17229.36 183.88 o -2 8 1 3849.45 3499.43 55.26 o 0 8 1 668.38 900.33 17.96 o 2 8 1 12536.71 12966.36 147.04 o 4 8 1 10138.55 10249.60 103.94 o 6 8 1 2132.18 2073.55 30.94 o 8 8 1 407.45 440.04 16.54 o 10 8 1 4446.56 4471.03 66.90 o 12 8 1 8756.74 8988.78 144.32 o 14 8 1 2264.95 2281.24 85.87 o 16 8 1 164.67 175.55 24.90 o 18 8 1 1328.26 1266.78 35.46 o 20 8 1 3439.60 3470.36 72.56 o 22 8 1 457.32 476.55 39.19 o -21 9 1 451.52 431.94 30.71 o -19 9 1 190.71 175.81 21.16 o -17 9 1 1.08 -1.59 14.40 o -15 9 1 192.26 174.71 19.24 o -13 9 1 119.84 96.35 15.63 o -11 9 1 59.23 70.02 13.25 o -9 9 1 529.73 454.88 19.50 o -7 9 1 897.60 868.28 24.00 o -5 9 1 374.19 437.84 14.49 o -3 9 1 43.51 21.63 8.08 o -1 9 1 669.34 659.40 19.89 o 1 9 1 1908.48 1887.66 39.21 o 3 9 1 384.97 352.87 35.87 o 5 9 1 35.32 50.28 8.33 o 7 9 1 651.19 734.28 31.55 o 9 9 1 173.79 153.30 13.82 o 11 9 1 1189.74 1180.24 30.56 o 13 9 1 31.88 39.25 13.40 o 15 9 1 625.35 612.72 29.32 o 17 9 1 10.44 -12.63 14.98 o 19 9 1 10.25 11.39 27.57 o 21 9 1 277.73 280.67 33.94 o -20 10 1 700.06 782.04 38.57 o -18 10 1 104.52 90.99 20.65 o -16 10 1 678.89 681.99 28.29 o -14 10 1 471.68 479.38 25.99 o -12 10 1 7295.92 7207.23 120.15 o -10 10 1 13810.81 13735.87 213.71 o -8 10 1 6.69 19.22 12.19 o -6 10 1 100.04 137.85 16.89 o -4 10 1 4073.35 3879.92 58.57 o -2 10 1 7211.80 7289.08 97.64 o 0 10 1 1997.66 1964.61 52.18 o 2 10 1 1462.10 1517.89 31.82 o 4 10 1 869.41 812.11 35.70 o 6 10 1 3252.78 3328.82 70.59 o 8 10 1 859.33 761.57 37.98 o 10 10 1 2093.72 1948.98 58.16 o 12 10 1 134.48 123.46 15.99 o 14 10 1 1162.71 1332.97 35.55 o 16 10 1 191.98 147.84 25.90 o 18 10 1 823.60 849.95 39.17 o 20 10 1 1203.98 1212.69 68.31 o -19 11 1 411.61 406.47 36.04 o -17 11 1 1730.98 1572.71 41.49 o -15 11 1 2236.32 2260.48 61.92 o -13 11 1 963.08 947.02 31.72 o -11 11 1 4283.03 3971.58 74.63 o -9 11 1 1753.57 2046.16 49.65 o -7 11 1 1541.57 1466.35 40.20 o -5 11 1 8.80 -4.44 15.25 o -3 11 1 2.81 7.28 13.58 o -1 11 1 9351.02 9558.88 139.25 o 1 11 1 199.60 224.77 15.87 o 3 11 1 223.65 217.81 15.88 o 5 11 1 386.53 355.45 22.42 o 7 11 1 2454.87 2533.23 62.90 o 9 11 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