data_1 # 2081715 Compound X _audit_creation_date 05-04-18 _audit_creation_method CRYSTALS _cell_length_a 6.6195(2) _cell_angle_alpha 90 _cell_length_b 10.4127(3) _cell_angle_beta 90 _cell_length_c 16.3294(7) _cell_angle_gamma 90 # NOTE Fc on scale of Fo, 1.46658 # Status flags: # o - used in refinement # < - excluded by I/sigmaI cutoff # x - excluded for another reason loop_ _refln_index_h _refln_index_k _refln_index_l _refln_F_squared_meas _refln_F_squared_calc _refln_F_squared_sigma _refln_observed_status 2 0 0 5712.70 6199.98 144.90 o 4 0 0 8200.60 8049.02 193.10 o 6 0 0 517.80 407.37 27.40 o 8 0 0 57.30 71.94 12.10 o 2 1 0 21617.40 22919.59 799.90 o 3 1 0 142.20 136.34 3.50 o 4 1 0 875.30 1009.59 19.00 o 5 1 0 13.20 7.85 3.10 o 6 1 0 833.90 901.87 21.90 o 7 1 0 183.00 189.38 6.70 o 8 1 0 138.10 127.23 19.40 o 2 2 0 1906.80 2159.58 32.10 o 3 2 0 1146.10 965.86 22.90 o 4 2 0 2748.00 2658.58 50.50 o 5 2 0 99.50 109.13 4.30 o 6 2 0 3129.20 2859.51 80.70 o 7 2 0 58.30 40.58 5.60 o 8 2 0 10.00 1.46 3.90 o 1 3 0 177.90 89.90 3.70 o 2 3 0 10285.30 10389.95 175.70 o 3 3 0 185.20 276.63 4.20 o 4 3 0 6004.00 5851.51 126.30 o 5 3 0 149.00 136.09 7.40 o 6 3 0 533.80 590.24 17.80 o 7 3 0 24.60 23.87 5.70 o 8 3 0 356.80 306.06 16.80 o 0 4 0 611.90 712.92 17.90 o 1 4 0 1618.10 1862.57 33.40 o 2 4 0 58.00 84.39 2.60 o 3 4 0 16.50 29.53 1.80 o 4 4 0 2508.70 2441.56 56.30 o 5 4 0 25.00 4.98 4.70 o 6 4 0 887.70 890.12 31.50 o 7 4 0 9.70 1.44 7.10 o 8 4 0 8.80 23.50 6.10 o 1 5 0 4011.50 4176.83 70.50 o 2 5 0 8621.50 8755.06 164.00 o 3 5 0 1914.60 1900.84 37.50 o 4 5 0 3658.90 3516.45 89.70 o 5 5 0 679.20 654.84 17.00 o 6 5 0 56.30 62.34 7.60 o 7 5 0 7.90 22.56 14.50 o 0 6 0 15480.90 15300.77 394.80 o 1 6 0 101.60 147.88 3.80 o 2 6 0 836.20 756.52 15.40 o 3 6 0 3403.80 3572.89 66.80 o 4 6 0 1374.10 1240.60 32.60 o 5 6 0 346.20 349.60 13.40 o 6 6 0 107.20 88.00 6.10 o 7 6 0 -4.00 1.50 8.30 o 1 7 0 35.40 10.33 3.40 o 2 7 0 1382.10 1480.50 26.40 o 3 7 0 289.50 324.14 6.70 o 4 7 0 33.10 18.46 2.90 o 5 7 0 40.70 56.90 7.30 o 6 7 0 18.40 0.93 10.90 o 0 8 0 136.40 256.81 7.40 o 1 8 0 767.20 786.23 15.30 o 2 8 0 688.50 665.31 14.00 o 3 8 0 12.30 3.50 3.00 o 4 8 0 218.80 252.21 5.90 o 5 8 0 193.10 257.26 10.80 o 6 8 0 156.90 145.11 16.50 o 1 9 0 885.90 817.45 19.10 o 2 9 0 258.30 338.52 7.20 o 3 9 0 442.00 448.27 9.90 o 4 9 0 138.10 84.96 5.00 o 5 9 0 -7.90 4.61 9.10 o 0 10 0 321.60 452.85 17.20 o 1 10 0 619.70 575.80 18.30 o 2 10 0 89.30 75.12 8.80 o 3 10 0 62.40 49.52 4.80 o 4 10 0 18.80 40.91 6.40 o 5 10 0 113.60 133.73 15.00 o 1 11 0 259.90 184.71 10.40 o 2 11 0 64.50 94.41 11.30 o 3 11 0 348.50 279.07 19.40 o 4 11 0 60.20 64.04 7.00 o 0 12 0 0.80 3.62 23.79 o 1 12 0 29.70 16.35 7.90 o 2 12 0 43.90 47.67 6.70 o 3 12 0 36.30 23.79 6.30 o 1 13 0 33.80 55.80 8.70 o 2 13 0 -4.90 0.62 8.40 o 2 0 1 18865.60 19619.74 467.30 o 3 0 1 29.90 24.17 1.50 o 4 0 1 2844.80 2792.01 60.10 o 5 0 1 2457.70 2505.10 45.20 o 6 0 1 497.60 494.51 12.20 o 7 0 1 52.40 45.57 9.90 o 8 0 1 150.20 128.47 10.70 o -8 1 1 57.70 63.45 12.20 o -7 1 1 239.10 250.21 12.00 o -6 1 1 375.00 336.60 14.30 o -5 1 1 79.00 46.41 3.50 o -4 1 1 1304.40 1332.03 26.60 o -3 1 1 8214.80 8431.20 138.70 o -2 1 1 3678.30 3732.26 57.20 o 2 1 1 3155.90 3299.73 62.30 o 3 1 1 8438.10 8877.30 163.90 o 4 1 1 1303.50 1323.72 23.20 o 5 1 1 68.50 37.55 3.30 o 6 1 1 370.70 330.09 10.80 o 7 1 1 280.50 284.58 17.40 o 8 1 1 29.90 75.00 11.60 o -8 2 1 128.30 121.34 14.50 o -7 2 1 81.70 82.69 5.30 o -6 2 1 61.90 55.41 3.60 o -5 2 1 2691.80 2604.10 68.40 o -4 2 1 932.00 877.25 18.60 o -3 2 1 4486.90 4249.09 67.90 o -2 2 1 7738.50 7949.52 128.50 o 2 2 1 6304.20 6552.44 177.90 o 3 2 1 4537.10 4312.31 80.40 o 4 2 1 901.80 918.27 20.00 o 5 2 1 2828.50 2719.30 57.90 o 6 2 1 92.60 89.93 4.60 o 7 2 1 117.60 96.04 6.40 o 8 2 1 92.80 121.81 7.90 o -8 3 1 24.60 29.86 5.70 o -7 3 1 561.80 563.63 31.10 o -6 3 1 680.40 646.30 23.30 o -5 3 1 252.00 303.04 7.70 o -4 3 1 4082.60 3932.98 80.60 o -3 3 1 1715.70 1739.00 29.90 o -2 3 1 541.70 630.54 10.80 o -1 3 1 2943.60 2865.47 50.30 o 0 3 1 9437.50 10325.45 177.70 o 1 3 1 3299.10 3141.81 72.80 o 3 3 1 1579.40 1686.78 29.00 o 4 3 1 4472.20 4301.13 106.00 o 5 3 1 220.80 274.20 5.80 o 6 3 1 725.30 711.79 18.60 o 7 3 1 619.50 563.28 19.70 o 8 3 1 20.60 34.52 5.40 o -8 4 1 133.00 116.61 10.40 o -7 4 1 43.70 35.72 6.60 o -6 4 1 504.10 494.12 18.10 o -5 4 1 1229.10 1208.05 27.20 o -4 4 1 1274.60 1182.94 27.10 o -3 4 1 1117.40 1256.71 18.30 o -2 4 1 6478.90 6796.97 137.10 o -1 4 1 6315.70 6308.64 119.40 o 0 4 1 1917.40 2300.97 36.80 o 1 4 1 5869.60 5929.74 108.20 o 2 4 1 7685.60 7798.83 139.70 o 4 4 1 1149.40 1102.76 22.40 o 5 4 1 1047.80 1046.98 31.00 o 6 4 1 405.50 382.70 10.30 o 7 4 1 11.50 32.16 11.10 o 8 4 1 92.20 86.77 7.20 o -7 5 1 98.40 86.03 7.60 o -6 5 1 312.60 257.71 13.40 o -5 5 1 481.10 587.02 12.50 o -4 5 1 1496.90 1497.38 31.80 o -3 5 1 4280.80 4086.01 80.90 o -2 5 1 1443.70 1403.35 49.00 o -1 5 1 968.00 1000.39 20.10 o 0 5 1 9449.70 9750.61 177.90 o 1 5 1 806.00 877.06 14.20 o 2 5 1 1822.70 1773.17 35.40 o 3 5 1 4600.80 4214.94 87.70 o 4 5 1 1214.30 1239.56 26.40 o 5 5 1 503.00 598.98 12.30 o 6 5 1 357.20 300.00 9.10 o 7 5 1 90.90 76.23 7.00 o -7 6 1 61.70 94.37 8.00 o -6 6 1 158.30 190.44 11.10 o -5 6 1 335.60 292.11 11.60 o -4 6 1 1006.70 1081.17 19.40 o -3 6 1 299.80 400.37 6.90 o -2 6 1 2031.30 2107.89 42.90 o -1 6 1 1117.60 1166.15 22.50 o 0 6 1 1776.90 1853.82 35.70 o 1 6 1 1365.80 1348.27 27.50 o 2 6 1 2058.70 2141.03 36.70 o 3 6 1 238.50 331.93 5.40 o 4 6 1 991.90 1048.58 21.60 o 5 6 1 304.20 281.66 8.90 o 6 6 1 168.60 180.73 6.70 o 7 6 1 90.60 107.27 8.30 o -7 7 1 43.60 33.68 7.00 o -6 7 1 252.40 292.85 15.90 o -5 7 1 28.10 33.38 5.80 o -4 7 1 215.80 251.32 5.60 o -3 7 1 1120.10 1092.82 21.90 o -2 7 1 1873.50 2015.88 40.50 o -1 7 1 791.90 775.80 16.50 o 0 7 1 1423.10 1481.67 26.70 o 1 7 1 736.40 747.45 14.20 o 2 7 1 1943.50 2072.09 39.20 o 3 7 1 1042.40 1042.35 22.10 o 5 7 1 38.50 66.10 6.20 o 6 7 1 319.90 308.93 12.00 o 7 7 1 48.90 26.36 9.40 o -6 8 1 5.30 10.50 7.20 o -5 8 1 182.40 148.40 10.40 o -4 8 1 345.80 427.29 8.00 o -3 8 1 730.20 827.97 16.20 o -2 8 1 584.00 527.30 11.60 o -1 8 1 824.80 812.64 16.70 o 0 8 1 757.50 812.05 15.50 o 1 8 1 924.40 903.05 18.60 o 2 8 1 546.30 474.51 12.60 o 3 8 1 867.10 1018.37 30.00 o 4 8 1 324.60 418.39 9.30 o 5 8 1 190.00 192.25 12.60 o 6 8 1 10.30 17.14 7.20 o -6 9 1 56.00 83.55 10.40 o -4 9 1 537.50 536.79 13.00 o -3 9 1 64.10 73.20 4.20 o -2 9 1 292.40 266.76 8.00 o -1 9 1 601.30 661.02 13.20 o 0 9 1 1081.00 1030.22 22.50 o 1 9 1 603.30 631.21 13.80 o 2 9 1 218.90 188.05 15.80 o 3 9 1 45.40 54.39 3.70 o 4 9 1 501.10 567.80 13.80 o 5 9 1 106.40 98.10 11.10 o 6 9 1 63.20 79.20 11.00 o -5 10 1 11.90 11.68 9.80 o -4 10 1 178.70 171.62 9.00 o -3 10 1 297.40 309.58 11.20 o -2 10 1 266.30 282.39 10.40 o -1 10 1 221.90 261.43 8.70 o 0 10 1 126.20 63.97 8.50 o 1 10 1 164.30 200.17 8.40 o 2 10 1 248.60 305.01 9.50 o 3 10 1 247.20 257.21 8.60 o 4 10 1 220.30 202.74 18.70 o -4 11 1 65.70 77.29 7.10 o -3 11 1 167.00 156.92 9.70 o -2 11 1 215.30 151.94 10.90 o -1 11 1 136.40 119.79 9.10 o 0 11 1 -1.60 2.98 6.60 o 1 11 1 83.00 78.13 9.30 o 2 11 1 160.20 158.66 8.60 o 3 11 1 139.10 161.51 8.20 o 4 11 1 57.20 76.03 15.00 o -3 12 1 32.40 25.83 6.90 o -2 12 1 21.40 32.54 7.50 o -1 12 1 29.60 29.27 6.80 o 0 12 1 348.20 323.51 13.30 o 1 12 1 20.80 40.51 9.50 o 2 12 1 -4.50 22.61 6.40 o 3 12 1 14.70 17.78 7.60 o -2 13 1 132.70 88.36 11.00 o -1 13 1 3.10 0.84 8.20 o 0 13 1 13.40 9.58 8.10 o 1 13 1 11.80 4.45 9.00 o 2 13 1 81.10 86.52 8.60 o 2 0 2 14.40 2.96 1.40 o 3 0 2 2143.40 2253.64 38.50 o 4 0 2 490.20 408.02 8.70 o 5 0 2 344.50 333.87 8.90 o 6 0 2 44.40 46.33 4.00 o 7 0 2 55.90 63.41 8.80 o 8 0 2 50.40 31.98 12.70 o -8 1 2 54.70 57.40 10.30 o -7 1 2 249.80 225.42 8.60 o -6 1 2 409.40 421.60 11.20 o -5 1 2 3149.50 2941.14 78.70 o -4 1 2 2865.90 2887.20 47.60 o -3 1 2 1790.10 1688.75 30.30 o -2 1 2 972.70 914.27 18.40 o 2 1 2 995.30 937.58 18.70 o 3 1 2 1776.90 1699.45 32.90 o 4 1 2 2791.70 2858.69 53.10 o 5 1 2 2958.00 2826.36 57.90 o 6 1 2 407.30 430.04 14.50 o 7 1 2 224.80 208.45 10.30 o 8 1 2 50.00 62.44 12.00 o -8 2 2 -11.30 4.47 15.70 o -7 2 2 889.40 844.33 23.50 o -6 2 2 287.60 292.88 9.60 o -5 2 2 353.90 359.86 8.50 o -4 2 2 144.40 150.04 3.90 o -3 2 2 14641.40 14919.52 265.00 o -2 2 2 1416.80 1387.36 31.00 o -1 2 2 9935.40 10317.69 154.20 o 1 2 2 8493.70 8952.07 164.00 o 2 2 2 1602.70 1685.25 30.50 o 3 2 2 13495.40 14465.32 313.90 o 4 2 2 159.80 173.95 4.70 o 5 2 2 303.10 343.13 6.40 o 6 2 2 232.00 257.75 6.50 o 7 2 2 844.50 874.02 31.00 o 8 2 2 -13.00 4.92 16.30 o -8 3 2 38.30 39.82 5.30 o -7 3 2 20.60 8.55 5.30 o -6 3 2 194.40 209.68 8.80 o -5 3 2 2659.40 2493.94 59.80 o -4 3 2 1309.90 1320.52 24.90 o -3 3 2 778.20 749.37 12.10 o -2 3 2 372.90 414.37 7.50 o -1 3 2 16441.40 17714.21 328.50 o 0 3 2 14148.20 14300.17 297.60 o 1 3 2 16977.50 18040.67 284.40 o 2 3 2 412.80 441.57 7.90 o 3 3 2 956.40 962.56 29.70 o 4 3 2 1131.80 1181.11 23.60 o 5 3 2 2603.70 2473.52 84.40 o 6 3 2 218.00 239.51 7.00 o 7 3 2 24.00 25.04 6.60 o 8 3 2 19.60 26.52 6.00 o -8 4 2 18.10 35.54 5.90 o -7 4 2 431.30 416.77 17.30 o -6 4 2 241.70 276.52 9.40 o -5 4 2 225.20 206.94 7.90 o -4 4 2 225.60 217.63 5.10 o -3 4 2 7316.50 7063.86 123.90 o -2 4 2 2834.10 2857.53 51.00 o -1 4 2 4845.30 5029.55 81.80 o 0 4 2 885.40 792.78 15.70 o 1 4 2 4754.70 4957.88 91.60 o 2 4 2 2867.30 2846.85 55.80 o 3 4 2 7787.40 7310.99 156.20 o 4 4 2 180.70 189.61 6.80 o 5 4 2 251.90 232.55 7.60 o 6 4 2 256.40 316.32 8.20 o 7 4 2 401.60 380.77 16.10 o 8 4 2 30.90 44.61 6.80 o -7 5 2 97.30 98.79 14.90 o -6 5 2 32.10 52.35 6.70 o -5 5 2 1308.70 1256.66 36.50 o -4 5 2 241.80 181.86 5.20 o -3 5 2 35.90 41.56 2.80 o -2 5 2 284.10 317.08 6.60 o -1 5 2 4729.50 4899.02 96.70 o 0 5 2 2510.90 2530.16 51.80 o 1 5 2 4965.20 5131.19 87.80 o 2 5 2 283.70 324.78 5.40 o 3 5 2 62.00 65.17 3.50 o 5 5 2 1279.90 1225.03 31.90 o 6 5 2 57.50 37.92 5.60 o 7 5 2 158.30 120.71 13.80 o -7 6 2 100.10 96.00 15.70 o -6 6 2 125.10 189.66 8.70 o -5 6 2 388.20 326.07 9.30 o -4 6 2 104.20 156.21 3.50 o -3 6 2 1850.70 1858.64 40.30 o -2 6 2 2808.20 2767.79 60.60 o -1 6 2 1724.70 1757.41 35.30 o 0 6 2 7.60 1.41 2.60 o 1 6 2 1627.40 1633.70 35.40 o 2 6 2 2580.90 2512.83 46.00 o 3 6 2 1573.40 1604.69 34.00 o 4 6 2 102.10 145.07 4.10 o 5 6 2 406.20 349.21 10.50 o 6 6 2 176.40 221.32 6.50 o 7 6 2 97.20 129.65 9.50 o -7 7 2 136.20 103.83 15.90 o -6 7 2 35.90 56.77 12.40 o -5 7 2 1008.40 1055.80 27.20 o -4 7 2 2016.20 1956.76 38.10 o -3 7 2 985.90 875.86 18.40 o -2 7 2 68.30 84.09 3.70 o -1 7 2 1808.20 1859.02 38.20 o 0 7 2 1748.60 1542.74 36.70 o 1 7 2 1849.20 1891.14 32.40 o 2 7 2 54.70 75.40 3.40 o 3 7 2 915.70 840.62 17.70 o 4 7 2 2205.50 2136.96 52.90 o 5 7 2 877.70 962.93 23.20 o 6 7 2 41.90 56.02 8.30 o 7 7 2 124.00 109.94 9.90 o -6 8 2 129.80 152.91 13.40 o -5 8 2 35.10 32.72 4.30 o -4 8 2 313.50 304.91 9.20 o -3 8 2 1629.70 1687.38 35.40 o -2 8 2 833.60 799.93 18.20 o -1 8 2 809.70 708.63 15.60 o 0 8 2 103.70 110.32 4.20 o 1 8 2 926.60 798.96 18.60 o 2 8 2 882.80 835.25 18.70 o 3 8 2 1780.40 1762.58 34.70 o 4 8 2 364.20 356.36 10.00 o 5 8 2 13.50 25.55 7.60 o 6 8 2 144.40 146.10 9.20 o -6 9 2 79.40 75.01 14.40 o -5 9 2 219.10 234.94 11.00 o -4 9 2 407.90 436.42 11.10 o -3 9 2 111.50 135.76 5.10 o -2 9 2 52.80 78.52 3.90 o -1 9 2 517.80 537.85 12.00 o 0 9 2 716.80 759.12 16.30 o 1 9 2 504.00 544.49 12.30 o 2 9 2 31.30 56.91 3.80 o 3 9 2 121.80 145.79 4.20 o 4 9 2 428.00 469.91 13.10 o 5 9 2 253.70 241.81 18.30 o 6 9 2 59.70 66.51 10.40 o -5 10 2 26.50 34.73 5.40 o -4 10 2 22.80 17.15 6.10 o -3 10 2 227.60 210.80 8.10 o -2 10 2 543.20 507.98 17.60 o -1 10 2 200.60 199.47 8.70 o 0 10 2 44.70 62.13 7.20 o 1 10 2 157.10 194.19 8.10 o 2 10 2 470.30 474.15 17.10 o 3 10 2 223.50 246.40 9.30 o 4 10 2 14.50 6.78 9.90 o 5 10 2 10.30 35.84 9.80 o -4 11 2 21.50 55.14 7.40 o -3 11 2 11.40 1.90 7.30 o -2 11 2 91.60 57.36 10.30 o -1 11 2 258.40 308.40 11.40 o 0 11 2 102.00 132.10 7.60 o 1 11 2 286.40 308.17 17.60 o 2 11 2 74.70 65.83 9.40 o 3 11 2 16.60 2.45 14.60 o 4 11 2 25.30 49.39 11.50 o -3 12 2 10.50 26.02 6.40 o -2 12 2 112.60 99.74 8.20 o -1 12 2 34.70 9.13 6.90 o 0 12 2 61.20 79.52 7.50 o 1 12 2 21.80 5.50 11.20 o 2 12 2 117.70 100.60 9.20 o 3 12 2 19.60 19.95 15.80 o -2 13 2 17.70 16.19 8.40 o -1 13 2 26.90 29.96 8.20 o 0 13 2 240.50 158.94 11.50 o 1 13 2 36.00 20.18 10.30 o 2 13 2 28.30 17.57 6.90 o 2 0 3 7726.80 7841.04 194.00 o 3 0 3 1917.50 1766.24 29.60 o 4 0 3 1862.70 1925.47 31.80 o 5 0 3 4056.50 4106.28 71.70 o 6 0 3 202.50 235.01 9.20 o 7 0 3 304.90 281.83 8.90 o 8 0 3 170.00 200.45 16.20 o -8 1 3 40.80 55.36 17.40 o -7 1 3 248.40 245.68 6.60 o -6 1 3 177.90 187.52 5.10 o -5 1 3 115.20 113.78 3.90 o -4 1 3 287.10 355.57 5.80 o -3 1 3 11880.00 11459.89 230.10 o -2 1 3 2210.00 2286.56 35.10 o -1 1 3 3751.80 3632.55 76.60 o 1 1 3 4116.10 4172.30 85.20 o 2 1 3 2120.60 2186.38 34.60 o 3 1 3 11656.10 11294.69 229.80 o 5 1 3 103.30 100.58 4.00 o 7 1 3 212.30 228.72 9.90 o 8 1 3 57.10 66.78 12.00 o -8 2 3 96.30 99.00 12.80 o -7 2 3 307.10 324.09 12.90 o -6 2 3 470.60 493.92 25.50 o -5 2 3 975.30 892.36 22.20 o -4 2 3 149.30 114.80 3.90 o -3 2 3 2192.90 1996.33 36.60 o -2 2 3 5896.80 6117.99 100.60 o 0 2 3 1066.40 1034.64 24.40 o 1 2 3 22915.80 22553.74 512.90 o 2 2 3 6175.60 6476.12 104.30 o 3 2 3 2170.20 1999.31 43.60 o 5 2 3 929.00 868.28 27.20 o 6 2 3 346.90 381.99 12.50 o 7 2 3 261.60 271.28 19.50 o 8 2 3 56.80 66.55 5.20 o -8 3 3 8.40 1.51 5.70 o -7 3 3 237.80 239.08 11.20 o -6 3 3 1375.60 1353.04 34.50 o -5 3 3 487.80 511.71 9.30 o -4 3 3 4130.50 3703.46 80.00 o -3 3 3 4471.80 4481.68 73.70 o -2 3 3 28.50 29.98 1.70 o -1 3 3 7325.00 7076.62 133.40 o 0 3 3 7282.70 7580.75 130.70 o 1 3 3 7907.10 7644.07 124.00 o 3 3 3 5076.10 5214.68 89.20 o 4 3 3 3970.40 3725.87 87.80 o 5 3 3 466.90 547.53 13.80 o 6 3 3 1331.10 1324.07 30.70 o 7 3 3 202.50 216.46 15.40 o 8 3 3 12.90 3.28 6.10 o -8 4 3 32.40 38.89 6.30 o -7 4 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