data_2019751 _cell_angle_alpha 90.000 _cell_angle_beta 111.666 _cell_angle_gamma 90.000 _cell_length_a 15.1034 _cell_length_b 23.9203 _cell_length_c 9.5545 _exptl_crystal_F_000 1672.00 _reflns_d_resolution_high 0.8409 _cod_data_source_file wq3081Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' I in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 357.64 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries 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 21999.19 23190.15 1033.45 o 4 0 0 3772.86 3486.34 138.80 o 6 0 0 1886.26 1366.24 70.16 o 8 0 0 2531.64 2273.65 133.76 o 10 0 0 6306.76 6217.78 200.16 o 12 0 0 63.88 14.48 36.17 o 14 0 0 3412.88 3683.94 211.44 o 16 0 0 2.59 64.95 81.44 o 3 1 0 1967.40 1771.90 72.87 o 5 1 0 4860.68 4476.56 116.19 o 7 1 0 1599.64 1254.18 47.86 o 9 1 0 11043.80 11206.58 212.22 o 11 1 0 5382.48 5531.94 138.08 o 13 1 0 1385.59 1360.35 96.78 o 15 1 0 1046.89 981.47 100.97 o 2 2 0 19655.33 18052.19 1289.91 o 4 2 0 12492.14 12548.11 296.84 o 6 2 0 7000.26 6576.11 134.49 o 8 2 0 5742.79 5595.05 128.14 o 10 2 0 640.76 676.04 46.82 o 12 2 0 2737.80 2614.88 90.84 o 14 2 0 166.84 200.66 61.24 o 16 2 0 608.27 635.38 95.49 o 1 3 0 37173.81 38593.24 1140.12 o 3 3 0 6651.46 6563.89 313.36 o 5 3 0 17.13 13.79 13.49 o 7 3 0 1886.45 1825.82 70.34 o 9 3 0 2521.55 2606.32 88.93 o 11 3 0 108.94 148.68 28.72 o 13 3 0 636.78 763.96 85.77 o 15 3 0 1551.94 1419.82 119.45 o 0 4 0 254.48 287.19 26.98 o 2 4 0 7322.33 8571.14 597.99 o 4 4 0 63.50 117.53 31.42 o 6 4 0 4803.92 5257.93 113.91 o 8 4 0 8813.05 9022.52 184.41 o 10 4 0 78.03 84.21 22.93 o 12 4 0 2636.31 2637.19 91.38 o 14 4 0 78.41 59.95 49.88 o 16 4 0 925.32 982.37 135.00 o 1 5 0 21.13 -7.82 19.18 o 3 5 0 6082.96 6156.09 236.29 o 5 5 0 10457.22 10452.76 179.02 o 7 5 0 526.73 641.42 35.94 o 9 5 0 720.06 822.37 46.71 o 11 5 0 1968.87 2149.96 80.48 o 13 5 0 1395.16 1396.59 133.93 o 15 5 0 786.24 791.58 93.24 o 0 6 0 48871.36 48053.34 1416.79 o 2 6 0 7397.17 6990.75 172.99 o 4 6 0 12417.85 12033.21 213.67 o 6 6 0 14606.49 14975.81 250.67 o 8 6 0 2588.43 2464.93 72.00 o 10 6 0 1214.48 1265.00 60.67 o 12 6 0 1231.22 1375.58 94.37 o 14 6 0 16.76 21.87 57.57 o 16 6 0 78.36 76.10 73.44 o 1 7 0 2850.87 2389.49 70.59 o 3 7 0 31584.06 31169.91 688.37 o 5 7 0 59422.90 63027.88 1015.77 o 7 7 0 7564.93 6731.01 144.44 o 9 7 0 7114.15 6791.07 143.63 o 11 7 0 927.13 896.36 57.52 o 13 7 0 61.01 93.45 42.86 o 15 7 0 142.30 199.88 90.48 o 0 8 0 6887.92 5641.20 166.91 o 2 8 0 13318.23 11514.14 242.49 o 4 8 0 86288.56 87794.05 1415.90 o 6 8 0 13026.35 12356.46 229.93 o 8 8 0 8959.82 8603.32 179.94 o 10 8 0 2161.64 2312.32 92.39 o 12 8 0 758.90 850.60 96.72 o 14 8 0 1215.61 1355.97 148.24 o 16 8 0 277.27 280.65 102.61 o 1 9 0 13409.27 11366.70 254.94 o 3 9 0 25983.55 24803.07 450.00 o 5 9 0 7265.55 7080.98 157.18 o 7 9 0 6623.26 5996.32 135.83 o 9 9 0 3741.19 3748.60 117.54 o 11 9 0 2809.69 2822.38 105.85 o 13 9 0 1052.83 986.43 104.35 o 15 9 0 917.56 810.65 120.79 o 0 10 0 1250.22 1069.99 64.78 o 2 10 0 29870.40 28384.12 557.60 o 4 10 0 30539.49 32067.23 617.96 o 6 10 0 16258.31 16683.38 327.44 o 8 10 0 9895.85 9833.83 220.73 o 10 10 0 2954.49 2804.76 111.42 o 12 10 0 1423.91 1473.35 116.56 o 14 10 0 1292.78 1028.64 180.01 o 1 11 0 864.48 770.62 39.24 o 3 11 0 2223.74 2035.96 69.86 o 5 11 0 12494.07 11933.35 226.27 o 7 11 0 7775.65 8162.51 213.91 o 9 11 0 905.87 1000.85 78.92 o 11 11 0 1424.28 1217.41 84.08 o 13 11 0 630.98 555.20 84.14 o 15 11 0 0.55 -0.71 82.90 o 0 12 0 1479.78 1594.17 111.95 o 2 12 0 3932.12 4150.69 121.75 o 4 12 0 309.98 249.27 34.94 o 6 12 0 2097.87 2057.84 94.35 o 8 12 0 714.44 637.15 73.79 o 10 12 0 961.18 792.97 77.53 o 12 12 0 586.95 540.58 84.12 o 14 12 0 2.55 2.82 68.56 o 1 13 0 8112.03 8013.40 171.14 o 3 13 0 1150.06 1008.65 52.16 o 5 13 0 91.39 60.49 24.85 o 7 13 0 714.95 822.35 70.16 o 9 13 0 19.40 76.64 41.84 o 11 13 0 93.21 121.33 49.05 o 13 13 0 841.62 755.88 98.67 o 0 14 0 10283.30 10184.72 250.37 o 2 14 0 16119.82 15599.97 304.27 o 4 14 0 161.80 153.49 49.32 o 6 14 0 1855.67 1839.25 92.57 o 8 14 0 1017.80 1031.01 81.80 o 10 14 0 14.16 -23.91 35.07 o 12 14 0 1306.07 1298.26 119.37 o 14 14 0 545.72 471.52 109.34 o 1 15 0 13794.88 13514.49 245.61 o 3 15 0 13651.46 13805.37 310.06 o 5 15 0 1147.62 1158.31 72.68 o 7 15 0 3443.54 3310.21 130.12 o 9 15 0 1262.60 1247.02 93.49 o 11 15 0 1487.22 1655.85 129.55 o 13 15 0 720.38 693.08 97.22 o 0 16 0 14451.64 14196.34 397.74 o 2 16 0 11338.61 11515.45 241.25 o 4 16 0 14055.98 13617.14 311.69 o 6 16 0 5925.64 5934.35 179.48 o 8 16 0 2096.24 2295.32 115.45 o 10 16 0 4078.01 4116.62 218.48 o 12 16 0 423.23 466.96 99.20 o 1 17 0 11471.69 11185.00 262.69 o 3 17 0 17182.76 16207.08 404.74 o 5 17 0 8430.97 8116.17 217.38 o 7 17 0 1613.12 1784.83 102.15 o 9 17 0 1745.48 1950.73 111.44 o 11 17 0 1248.38 1141.77 148.41 o 13 17 0 70.98 17.75 51.46 o 0 18 0 11057.17 11590.69 580.76 o 2 18 0 12996.08 12995.64 303.12 o 4 18 0 7182.26 6465.38 232.60 o 6 18 0 3819.24 3945.93 263.52 o 8 18 0 709.52 745.80 79.19 o 10 18 0 1030.60 1054.02 94.63 o 12 18 0 3.69 -16.92 50.39 o 1 19 0 307.46 418.17 56.86 o 3 19 0 669.51 630.18 82.42 o 5 19 0 3325.99 3534.68 138.26 o 7 19 0 1959.44 1865.62 109.72 o 9 19 0 355.44 380.53 78.73 o 11 19 0 752.65 694.91 92.62 o 0 20 0 977.12 1010.17 129.75 o 2 20 0 1064.20 1085.23 94.82 o 4 20 0 2704.34 2623.51 152.12 o 6 20 0 369.13 268.86 56.15 o 8 20 0 60.54 66.10 52.41 o 10 20 0 143.09 86.47 52.57 o 1 21 0 348.89 430.92 81.57 o 3 21 0 672.48 728.02 86.54 o 5 21 0 188.95 104.46 72.95 o 7 21 0 35.58 52.65 64.19 o 9 21 0 873.62 860.41 92.63 o 11 21 0 169.04 115.15 59.43 o 0 22 0 111.53 316.57 141.98 o 2 22 0 4602.30 4760.93 185.14 o 4 22 0 405.27 366.18 108.67 o 6 22 0 1458.78 1208.95 124.42 o 8 22 0 1248.83 1373.84 135.68 o 10 22 0 53.90 39.30 56.11 o 1 23 0 476.54 580.30 121.09 o 3 23 0 3354.57 3461.01 174.74 o 5 23 0 2674.79 2888.56 168.46 o 7 23 0 4803.02 4903.99 225.41 o 9 23 0 704.87 703.79 115.56 o 0 24 0 789.68 1470.49 245.10 o 2 24 0 2619.91 2664.44 254.70 o 4 24 0 4187.55 4491.16 198.13 o 6 24 0 5533.03 5770.53 238.68 o 8 24 0 1886.82 2002.21 164.57 o 1 25 0 2455.93 2435.81 231.11 o 3 25 0 539.34 620.62 104.73 o 5 25 0 4753.35 5029.75 213.17 o 7 25 0 3791.27 4014.09 215.28 o 0 26 0 2090.44 2625.95 355.32 o 2 26 0 3819.70 4089.46 289.86 o 4 26 0 901.25 925.82 135.81 o 6 26 0 1934.04 2126.13 207.23 o 1 27 0 1964.15 1977.10 218.28 o 3 27 0 703.76 808.84 152.66 o 5 27 0 431.13 502.23 108.69 o 0 28 0 598.50 431.75 179.58 o 2 28 0 123.31 -22.80 122.02 o -17 1 1 1403.11 1454.06 208.51 o -15 1 1 1055.68 859.54 94.00 o -13 1 1 1931.11 1843.92 80.51 o -11 1 1 475.58 524.94 52.46 o -9 1 1 2373.68 2232.99 81.12 o -7 1 1 210.30 225.71 24.95 o -5 1 1 24327.08 26124.79 517.30 o -3 1 1 15682.22 16954.62 540.48 o -1 1 1 10994.86 10573.19 482.03 o 1 1 1 16601.18 15651.13 403.81 o 3 1 1 6858.76 6920.02 155.22 o 5 1 1 3275.70 3147.97 89.63 o 7 1 1 84.62 79.39 17.91 o 9 1 1 343.07 298.19 31.93 o 11 1 1 195.62 193.98 45.95 o 13 1 1 237.61 233.30 57.98 o 15 1 1 748.97 806.95 177.55 o -16 2 1 2062.92 1805.84 152.71 o -14 2 1 1177.98 1279.89 79.59 o -12 2 1 750.75 714.24 54.53 o -10 2 1 2593.80 2735.06 88.28 o -8 2 1 5613.20 6454.02 140.71 o -6 2 1 1046.44 1121.08 43.35 o -4 2 1 50579.47 56202.43 1421.21 o -2 2 1 2388.26 2356.30 129.28 o 0 2 1 212.43 145.46 17.04 o 2 2 1 1549.09 1468.16 58.02 o 4 2 1 20556.98 19940.84 370.43 o 6 2 1 13376.62 13728.51 255.41 o 8 2 1 9268.03 9409.72 210.74 o 10 2 1 8893.09 8800.37 199.81 o 12 2 1 4226.61 4192.53 152.65 o 14 2 1 1968.58 2191.83 125.68 o 16 2 1 446.47 418.16 112.11 o -17 3 1 728.52 862.75 112.15 o -15 3 1 2559.11 2313.38 126.81 o -13 3 1 6196.87 6043.33 172.25 o -11 3 1 1876.41 2070.86 89.72 o -9 3 1 2358.25 2464.17 95.15 o -7 3 1 5631.31 6237.24 132.56 o -5 3 1 7611.79 8176.35 164.57 o -3 3 1 8636.45 8986.45 336.66 o -1 3 1 151.74 136.06 26.86 o 1 3 1 36126.84 38369.40 1052.04 o 3 3 1 20479.08 19596.23 443.00 o 5 3 1 1053.70 824.37 49.36 o 7 3 1 14263.16 14635.14 254.33 o 9 3 1 20710.55 19862.86 342.91 o 11 3 1 12230.25 11868.50 281.84 o 13 3 1 1650.09 1819.66 112.51 o 15 3 1 2351.37 2585.26 149.31 o -16 4 1 375.00 330.81 72.50 o -14 4 1 4989.47 4696.70 150.48 o -12 4 1 5006.26 4872.00 146.28 o -10 4 1 7589.93 7879.32 174.46 o -8 4 1 324.88 317.99 37.41 o -6 4 1 7.63 24.57 13.92 o -4 4 1 2717.86 2724.77 74.55 o -2 4 1 105030.80 99725.39 6804.99 o 0 4 1 5556.50 5265.33 259.80 o 2 4 1 897.81 748.82 47.10 o 4 4 1 5977.11 5455.33 152.87 o 6 4 1 24761.88 24673.53 392.34 o 8 4 1 31687.12 31276.98 498.43 o 10 4 1 6791.42 7091.98 173.41 o 12 4 1 13703.02 13897.84 323.93 o 14 4 1 702.02 682.99 89.19 o -15 5 1 645.94 756.73 80.48 o -13 5 1 4186.55 4037.70 186.72 o -11 5 1 5845.02 5623.75 155.27 o -9 5 1 3303.10 3288.54 95.78 o -7 5 1 390.13 332.63 27.88 o -5 5 1 475.05 473.26 28.28 o -3 5 1 104037.09 106378.89 1834.76 o -1 5 1 151.13 239.79 25.60 o 1 5 1 11858.06 11314.43 322.17 o 3 5 1 1807.48 1658.50 95.94 o 5 5 1 16707.94 16572.57 349.97 o 7 5 1 25392.94 25268.65 434.37 o 9 5 1 14826.46 15028.41 264.53 o 11 5 1 7768.50 7742.57 209.53 o 13 5 1 896.27 935.61 116.86 o 15 5 1 2368.24 2536.64 187.67 o -16 6 1 3342.50 3230.15 159.32 o -14 6 1 36.79 1.48 38.24 o -12 6 1 5290.89 5276.29 141.45 o -10 6 1 1364.22 1277.78 64.25 o -8 6 1 176.75 157.92 22.58 o -6 6 1 2122.73 2215.00 58.71 o -4 6 1 22982.47 22716.67 412.21 o -2 6 1 41268.06 42769.11 899.50 o 0 6 1 34188.57 33646.98 705.99 o 2 6 1 23289.80 23693.50 523.11 o 4 6 1 107.07 60.40 16.16 o 6 6 1 11486.52 11677.89 217.13 o 8 6 1 9350.93 9347.05 189.49 o 10 6 1 14664.70 14411.99 344.91 o 12 6 1 996.27 920.61 109.23 o 14 6 1 19.99 61.11 70.16 o -15 7 1 926.83 1011.96 146.33 o -13 7 1 681.88 646.83 54.20 o -11 7 1 347.42 295.21 35.64 o -9 7 1 694.89 716.20 43.68 o -7 7 1 288.07 313.70 31.91 o -5 7 1 7372.68 7295.27 159.15 o -3 7 1 3359.49 3324.66 94.52 o -1 7 1 1638.67 1650.64 57.90 o 1 7 1 20859.64 21259.27 417.07 o 3 7 1 2736.96 2450.69 104.37 o 5 7 1 3640.68 3703.93 97.31 o 7 7 1 6476.68 6400.67 139.65 o 9 7 1 2599.80 2524.56 84.40 o 11 7 1 150.92 97.49 97.65 o 13 7 1 1596.60 1822.94 150.39 o 15 7 1 38.89 169.99 123.69 o -16 8 1 83.23 91.57 60.96 o -14 8 1 95.17 154.45 47.87 o -12 8 1 11.69 -10.94 25.16 o -10 8 1 104.65 63.78 26.75 o -8 8 1 427.81 512.20 34.43 o -6 8 1 4846.38 5250.69 106.86 o -4 8 1 2303.23 2527.12 76.05 o -2 8 1 3296.11 3243.00 80.50 o 0 8 1 3052.74 3113.01 77.74 o 2 8 1 2.88 35.21 16.13 o 4 8 1 542.04 703.19 37.81 o 6 8 1 24.57 28.94 19.49 o 8 8 1 923.21 1031.64 52.18 o 10 8 1 1416.39 1482.17 108.39 o 12 8 1 1809.48 1934.84 147.44 o 14 8 1 762.88 759.42 123.71 o -15 9 1 229.86 196.44 65.68 o -13 9 1 1498.77 1322.05 76.52 o -11 9 1 518.36 466.92 46.08 o -9 9 1 1720.81 1853.31 72.30 o -7 9 1 1527.84 1761.05 64.90 o -5 9 1 2751.80 3022.94 89.45 o -3 9 1 9591.08 10034.95 200.09 o -1 9 1 21.95 3.75 13.95 o 1 9 1 24236.34 24863.25 489.74 o 3 9 1 4028.71 3897.02 99.14 o 5 9 1 340.90 463.28 33.40 o 7 9 1 1086.64 1061.73 68.05 o 9 9 1 4121.20 4055.20 163.10 o 11 9 1 1034.30 962.65 96.23 o 13 9 1 370.97 336.75 93.54 o 15 9 1 437.20 328.75 92.51 o -16 10 1 140.23 104.93 77.79 o -14 10 1 160.87 227.67 95.70 o -12 10 1 1612.15 1478.41 100.21 o -10 10 1 2332.22 2316.59 97.14 o -8 10 1 3203.74 3129.57 123.29 o -6 10 1 486.82 535.16 42.97 o -4 10 1 11786.23 12577.26 248.67 o -2 10 1 1485.93 1662.46 54.91 o 0 10 1 2761.05 2942.28 78.80 o 2 10 1 2064.04 2303.16 84.70 o 4 10 1 2392.80 2151.28 66.97 o 6 10 1 19267.63 18925.12 367.56 o 8 10 1 2121.60 2123.08 120.49 o 10 10 1 4407.84 4138.67 211.55 o 12 10 1 2252.58 2479.19 226.00 o 14 10 1 1829.68 1842.79 177.88 o -15 11 1 2576.69 2434.97 160.40 o -13 11 1 1219.61 1131.20 79.68 o -11 11 1 837.80 840.87 67.00 o -9 11 1 198.28 183.74 31.39 o -7 11 1 32.38 -19.83 34.97 o -5 11 1 1216.29 1135.07 65.45 o -3 11 1 9779.18 10362.21 210.30 o -1 11 1 118.62 110.08 20.32 o 1 11 1 4196.39 4072.80 115.29 o 3 11 1 11832.17 12056.35 241.08 o 5 11 1 25927.78 25754.20 447.63 o 7 11 1 15962.53 16253.43 329.50 o 9 11 1 1479.43 1528.71 157.52 o 11 11 1 1334.47 1622.18 162.84 o 13 11 1 1570.69 1675.28 167.35 o -14 12 1 1540.54 1602.47 135.00 o -12 12 1 982.30 879.69 104.01 o -10 12 1 2959.60 2793.02 107.23 o -8 12 1 3380.19 3286.35 149.57 o -6 12 1 244.86 187.85 38.13 o -4 12 1 210.89 208.69 30.35 o -2 12 1 28.71 43.15 18.90 o 0 12 1 6773.26 6323.59 154.05 o 2 12 1 15189.30 14477.20 281.48 o 4 12 1 2293.15 2009.13 73.35 o 6 12 1 11349.99 10852.18 234.32 o 8 12 1 5001.83 4934.38 160.16 o 10 12 1 4552.04 4317.72 180.30 o 12 12 1 10612.07 10482.65 464.78 o 14 12 1 1978.61 2357.52 201.84 o -15 13 1 2884.73 2836.98 177.18 o -13 13 1 565.64 448.26 55.15 o -11 13 1 1430.43 1470.36 103.74 o -9 13 1 2138.49 2255.57 151.33 o -7 13 1 1029.58 1157.63 80.36 o -5 13 1 276.49 281.70 41.29 o -3 13 1 134.27 148.75 37.97 o -1 13 1 1808.01 1616.82 73.76 o 1 13 1 20401.81 20343.14 379.80 o 3 13 1 3646.04 3295.88 111.82 o 5 13 1 8651.17 8211.14 175.53 o 7 13 1 7076.17 7463.05 203.72 o 9 13 1 2876.63 2939.26 142.47 o 11 13 1 7610.06 7792.90 265.35 o 13 13 1 6297.61 6234.31 382.75 o -14 14 1 782.23 749.84 119.90 o -12 14 1 324.41 282.99 78.53 o -10 14 1 1608.33 1700.34 109.34 o -8 14 1 547.27 486.34 61.88 o -6 14 1 1820.87 1795.56 91.40 o -4 14 1 118.93 117.22 34.13 o -2 14 1 474.88 455.74 38.25 o 0 14 1 4809.53 5228.76 141.31 o 2 14 1 3183.31 3052.31 94.01 o 4 14 1 9629.78 9334.01 206.02 o 6 14 1 2916.68 2868.47 115.31 o 8 14 1 4401.04 4521.64 157.38 o 10 14 1 1320.86 1477.34 116.24 o 12 14 1 4545.15 4303.26 247.16 o -13 15 1 29.68 80.71 54.16 o -11 15 1 113.30 76.70 45.39 o -9 15 1 340.09 434.88 79.64 o -7 15 1 304.76 211.76 44.30 o -5 15 1 152.71 103.96 57.35 o -3 15 1 66.19 105.48 32.99 o -1 15 1 2015.11 1735.32 118.27 o 1 15 1 3576.84 3484.86 103.38 o 3 15 1 5146.87 4859.95 129.84 o 5 15 1 3981.01 4190.30 139.73 o 7 15 1 480.86 485.32 61.64 o 9 15 1 1128.50 1241.41 146.08 o 11 15 1 541.71 532.31 83.35 o 13 15 1 2101.11 2005.80 184.38 o -14 16 1 132.65 101.18 92.98 o -12 16 1 276.62 216.16 76.69 o -10 16 1 480.44 443.71 70.72 o -8 16 1 11.71 3.17 43.05 o -6 16 1 2229.27 2191.86 107.75 o -4 16 1 4.20 72.97 45.39 o -2 16 1 760.45 866.92 66.27 o 0 16 1 26.59 27.47 23.30 o 2 16 1 659.87 688.50 51.99 o 4 16 1 3322.88 2974.83 218.81 o 6 16 1 11.84 -23.54 32.24 o 8 16 1 244.44 274.32 56.24 o 10 16 1 209.38 130.28 51.66 o 12 16 1 279.57 182.99 109.85 o -13 17 1 19.18 -11.98 53.52 o -11 17 1 292.73 202.02 57.74 o -9 17 1 3.54 4.49 53.30 o -7 17 1 3.00 11.78 34.27 o -5 17 1 365.83 397.76 53.95 o -3 17 1 3045.68 3016.12 112.24 o -1 17 1 147.39 170.02 29.60 o 1 17 1 25.27 58.91 49.97 o 3 17 1 590.76 629.99 55.01 o 5 17 1 1.06 57.25 36.59 o 7 17 1 538.62 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