data_4 # 10201442 Compound X _audit_creation_date 05-10-21 _audit_creation_method CRYSTALS _cell_length_a 18.6680(5) _cell_angle_alpha 90 _cell_length_b 5.8280(2) _cell_angle_beta 92.2219(14) _cell_length_c 6.3943(2) _cell_angle_gamma 90 # NOTE Fc on scale of Fo, 2.71261 # 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 6 0 0 8021.60 7837.30 135.10 o 8 0 0 12279.60 12850.88 203.70 o 10 0 0 1797.10 1800.85 32.60 o 12 0 0 12313.10 11852.41 208.50 o 14 0 0 9137.90 8520.56 163.10 o 16 0 0 9031.50 8793.83 184.50 o 18 0 0 2912.10 2864.06 66.80 o 20 0 0 1115.90 1203.61 32.90 o 22 0 0 1361.20 1290.64 37.80 o 24 0 0 37.00 29.76 4.90 o 5 1 0 16387.20 16883.80 279.48 o 7 1 0 22406.96 22696.87 751.38 o 9 1 0 1242.25 1264.13 22.00 o 11 1 0 2815.25 2547.67 48.00 o 13 1 0 236.60 270.64 5.00 o 15 1 0 1709.35 1627.42 31.30 o 17 1 0 987.05 1028.57 22.21 o 19 1 0 2380.70 2420.91 72.49 o 21 1 0 588.30 568.77 17.96 o 23 1 0 692.80 698.79 22.55 o 25 1 0 1.75 3.62 5.12 o 0 2 0 13857.10 14014.59 325.46 o 2 2 0 20404.10 22487.89 570.53 o 4 2 0 9412.20 9420.83 155.15 o 6 2 0 5296.00 5015.04 86.15 o 8 2 0 4468.85 4110.67 75.46 o 10 2 0 4234.25 4052.88 73.61 o 12 2 0 2177.45 2177.31 37.90 o 14 2 0 710.75 728.73 14.00 o 16 2 0 3900.85 3822.03 90.37 o 18 2 0 102.10 131.22 4.61 o 20 2 0 480.15 441.16 15.51 o 22 2 0 102.45 102.17 6.50 o 24 2 0 42.45 27.85 8.61 o 1 3 0 3230.65 3231.41 53.41 o 3 3 0 3032.50 2932.81 50.45 o 5 3 0 8549.65 8441.63 143.38 o 7 3 0 5840.60 5626.60 98.21 o 9 3 0 14166.00 13626.24 252.23 o 11 3 0 595.85 629.59 11.20 o 13 3 0 2516.10 2443.81 51.79 o 15 3 0 294.30 270.00 8.67 o 17 3 0 804.85 867.31 21.20 o 19 3 0 205.40 241.70 11.47 o 21 3 0 147.15 164.52 9.86 o 23 3 0 829.25 790.65 38.40 o 0 4 0 4372.25 4392.72 103.38 o 2 4 0 8492.65 8421.86 144.26 o 4 4 0 614.65 638.81 11.25 o 6 4 0 1066.55 1029.42 18.80 o 8 4 0 8983.40 8807.37 169.32 o 10 4 0 3929.30 4005.66 82.88 o 12 4 0 3277.70 3183.83 75.81 o 14 4 0 318.20 352.10 9.39 o 16 4 0 1623.20 1742.18 53.99 o 18 4 0 1118.20 1092.45 42.13 o 20 4 0 460.30 440.52 22.59 o 22 4 0 612.85 631.11 38.74 o 1 5 0 307.00 346.45 6.35 o 3 5 0 1989.40 1900.56 42.41 o 5 5 0 956.15 995.85 19.09 o 7 5 0 3710.20 3816.07 75.58 o 9 5 0 713.35 687.18 16.14 o 11 5 0 718.55 735.04 19.54 o 13 5 0 539.70 476.00 16.80 o 15 5 0 290.00 243.03 12.81 o 17 5 0 588.65 543.76 27.26 o 19 5 0 972.65 927.44 53.28 o 0 6 0 272.35 301.51 11.54 o 2 6 0 24.50 19.83 2.63 o 4 6 0 2681.25 2700.34 79.00 o 6 6 0 1104.65 1152.95 37.78 o 8 6 0 1030.25 1036.96 29.62 o 10 6 0 65.90 59.86 6.04 o 12 6 0 226.70 220.27 11.68 o 14 6 0 1591.10 1505.90 80.60 o 16 6 0 482.25 447.48 29.76 o 1 7 0 830.50 918.09 26.10 o 3 7 0 126.70 122.26 7.71 o 5 7 0 17.10 11.52 4.75 o 7 7 0 1056.55 1066.83 57.06 o 9 7 0 3003.65 2872.54 166.04 o 11 7 0 630.05 623.51 38.48 o 13 7 0 156.40 156.58 14.30 o 0 8 0 506.40 535.59 34.00 o 2 8 0 36.90 42.77 4.30 o 4 8 0 209.80 251.91 11.10 o -26 0 1 479.10 500.90 32.50 o -24 0 1 1369.90 1405.80 67.50 o -22 0 1 1350.50 1388.59 37.30 o -20 0 1 2257.90 2287.56 58.80 o -18 0 1 158.10 204.24 6.80 o -16 0 1 5817.10 5700.04 121.00 o -14 0 1 1016.00 1006.33 19.30 o -12 0 1 1695.80 1856.28 30.40 o -10 0 1 3186.00 3370.28 55.30 o -8 0 1 17150.00 17991.91 280.00 o -6 0 1 67.90 52.73 1.80 o -4 0 1 13485.40 15013.80 475.50 o 4 0 1 4910.00 5363.05 81.80 o 6 0 1 546.20 623.95 10.50 o 8 0 1 1463.00 1841.97 26.60 o 10 0 1 6724.10 6567.87 116.30 o 12 0 1 2850.70 2569.85 47.60 o 14 0 1 2131.50 1930.48 38.70 o 16 0 1 1715.60 1641.35 35.10 o 18 0 1 264.90 251.09 7.40 o 20 0 1 1947.10 1964.49 53.90 o 22 0 1 99.90 109.38 6.00 o 24 0 1 304.20 343.98 13.90 o 26 0 1 30.00 47.33 7.50 o -25 1 1 124.75 140.98 8.72 o -23 1 1 652.85 694.44 23.41 o -21 1 1 38.20 36.14 5.35 o -19 1 1 718.75 749.98 25.26 o -17 1 1 1462.05 1480.54 39.51 o -15 1 1 1422.00 1360.23 28.87 o -13 1 1 6647.35 6644.47 126.03 o -11 1 1 390.75 383.70 7.81 o -9 1 1 5158.10 4850.48 93.03 o -7 1 1 662.80 405.09 12.03 o -3 1 1 8161.40 8503.72 135.65 o 3 1 1 12912.60 13173.34 283.46 o 5 1 1 10215.60 9976.97 156.20 o 7 1 1 13792.15 13601.78 218.04 o 9 1 1 1590.95 1564.02 26.34 o 11 1 1 2422.75 1993.17 40.27 o 13 1 1 737.65 727.96 12.60 o 15 1 1 2617.30 2526.40 47.70 o 17 1 1 350.35 360.48 8.44 o 19 1 1 694.60 717.94 17.73 o 21 1 1 71.50 73.47 4.58 o 23 1 1 2012.55 1875.88 90.00 o 25 1 1 776.75 775.33 38.84 o -24 2 1 369.75 364.93 19.80 o -22 2 1 1482.45 1413.49 47.51 o -20 2 1 2344.60 2124.58 64.88 o -18 2 1 1783.70 1884.42 54.48 o -16 2 1 302.75 301.42 8.73 o -14 2 1 6979.55 7227.66 131.05 o -12 2 1 2564.10 2767.55 44.50 o -10 2 1 3818.60 3716.61 67.46 o -8 2 1 9534.70 8677.69 163.90 o -6 2 1 19147.40 18701.36 337.22 o -4 2 1 17234.60 17265.20 319.46 o -2 2 1 11045.60 11448.92 181.93 o 0 2 1 731.25 613.61 13.17 o 2 2 1 22569.60 23788.23 716.43 o 4 2 1 21662.95 21297.28 569.79 o 6 2 1 5472.65 5544.60 85.38 o 8 2 1 3772.85 3741.57 62.70 o 10 2 1 3425.40 3125.43 58.31 o 12 2 1 4773.15 4707.71 82.76 o 14 2 1 2159.00 2349.53 43.44 o 16 2 1 1155.60 1176.61 26.55 o 18 2 1 2701.75 2830.80 69.43 o 20 2 1 2804.40 2761.29 85.51 o 22 2 1 1301.50 1148.68 49.50 o 24 2 1 496.00 499.72 25.89 o -23 3 1 136.05 141.82 13.65 o -21 3 1 57.20 51.92 5.16 o -19 3 1 173.95 166.35 7.20 o -17 3 1 2925.40 3113.86 81.22 o -15 3 1 2284.50 2300.16 56.44 o -13 3 1 159.15 128.46 4.95 o -11 3 1 5389.85 5240.73 98.50 o -9 3 1 3209.20 3040.67 56.10 o -7 3 1 4229.50 3964.29 71.72 o -5 3 1 2361.20 2395.68 37.61 o -3 3 1 11308.75 11203.88 202.74 o -1 3 1 1862.80 2057.55 32.36 o 1 3 1 569.95 475.88 9.75 o 3 3 1 645.85 646.41 12.85 o 5 3 1 338.90 360.84 9.74 o 7 3 1 280.15 243.59 5.66 o 9 3 1 3614.55 3291.41 58.91 o 11 3 1 475.75 495.63 8.95 o 13 3 1 3207.00 3132.45 65.92 o 15 3 1 177.30 216.91 5.83 o 17 3 1 232.75 236.80 8.35 o 19 3 1 339.80 303.03 14.14 o 21 3 1 344.20 330.63 17.73 o 23 3 1 1664.75 1640.96 78.30 o -22 4 1 540.05 580.47 34.30 o -20 4 1 695.80 725.21 39.68 o -18 4 1 161.55 185.87 7.50 o -16 4 1 587.95 602.02 17.95 o -14 4 1 92.20 133.80 4.40 o -12 4 1 3726.75 3974.21 83.63 o -10 4 1 2810.50 2888.99 69.67 o -8 4 1 2413.00 2455.70 42.90 o -6 4 1 835.55 926.37 15.62 o -4 4 1 2916.75 2830.36 54.59 o -2 4 1 436.05 480.77 8.68 o 0 4 1 1951.05 1998.59 34.70 o 2 4 1 8389.55 8642.76 136.14 o 4 4 1 180.45 193.79 4.26 o 6 4 1 1941.90 2027.66 34.78 o 8 4 1 3041.80 2810.97 59.63 o 10 4 1 303.80 267.88 6.72 o 12 4 1 1793.35 1780.75 42.09 o 14 4 1 83.90 95.69 4.40 o 16 4 1 1697.15 1657.96 57.73 o 18 4 1 687.65 709.24 25.59 o 20 4 1 501.10 504.45 25.20 o 22 4 1 437.30 395.79 23.35 o -19 5 1 513.40 579.26 30.45 o -17 5 1 2375.35 2244.64 118.85 o -15 5 1 336.80 356.95 14.48 o -13 5 1 1195.00 1087.33 35.76 o -11 5 1 2930.25 2773.59 77.79 o -9 5 1 1882.40 2019.98 46.04 o -7 5 1 3861.35 3842.53 84.69 o -5 5 1 3037.65 3171.81 62.90 o -3 5 1 374.70 370.54 9.27 o -1 5 1 2026.25 2159.23 43.56 o 1 5 1 735.25 701.05 14.10 o 3 5 1 704.45 808.46 13.18 o 5 5 1 3847.85 3924.82 80.09 o 7 5 1 1104.80 1187.97 23.11 o 9 5 1 1168.15 1262.82 27.24 o 11 5 1 1872.55 1883.67 60.36 o 13 5 1 641.40 666.20 24.18 o 15 5 1 281.85 289.77 12.63 o 17 5 1 425.90 425.80 20.12 o 19 5 1 339.85 370.87 21.20 o -16 6 1 574.00 518.73 33.14 o -14 6 1 3084.45 2951.80 159.12 o -12 6 1 1036.80 978.37 45.27 o -10 6 1 473.00 490.83 17.97 o -8 6 1 165.65 158.72 8.61 o -6 6 1 673.00 730.69 19.24 o -4 6 1 1685.70 1665.60 46.20 o -2 6 1 275.15 244.82 9.65 o 0 6 1 431.60 461.71 12.14 o 2 6 1 813.65 839.28 20.82 o 4 6 1 2767.30 2669.63 71.10 o 6 6 1 138.25 122.06 7.12 o 8 6 1 122.45 127.92 7.78 o 10 6 1 417.15 434.39 16.92 o 12 6 1 419.40 403.09 17.67 o 14 6 1 1501.30 1455.80 67.78 o 16 6 1 317.25 345.00 20.55 o -11 7 1 1019.80 973.50 59.90 o -9 7 1 240.20 264.92 15.60 o -7 7 1 1252.80 1214.79 63.70 o -5 7 1 209.70 233.79 11.90 o -3 7 1 220.60 226.21 10.31 o -1 7 1 507.55 509.76 20.81 o 1 7 1 855.40 898.06 34.78 o 3 7 1 540.90 556.16 23.45 o 5 7 1 201.00 228.03 10.20 o 7 7 1 19.20 12.06 5.59 o 9 7 1 101.85 99.75 7.68 o 11 7 1 922.95 865.80 53.25 o 13 7 1 74.10 77.19 10.40 o -4 8 1 122.50 120.83 11.20 o -2 8 1 57.20 65.07 5.50 o 0 8 1 408.90 444.25 19.70 o 2 8 1 185.90 212.65 14.30 o 4 8 1 18.10 26.33 4.20 o -24 0 2 324.00 329.56 21.80 o -22 0 2 667.20 694.84 29.30 o -20 0 2 33.90 24.27 5.80 o -18 0 2 1489.70 1522.36 38.60 o -16 0 2 2527.80 2659.33 60.20 o -14 0 2 1221.90 1160.99 23.00 o -12 0 2 4297.90 4164.13 76.00 o -10 0 2 3627.50 3561.51 57.90 o -8 0 2 2327.80 2462.28 37.30 o -6 0 2 222.10 196.63 4.20 o -4 0 2 4529.50 4553.27 69.50 o -2 0 2 8945.70 9024.13 151.90 o 2 0 2 312.90 311.50 6.00 o 4 0 2 4200.90 4609.76 72.80 o 6 0 2 10744.50 10668.44 158.70 o 8 0 2 542.30 552.41 8.70 o 10 0 2 7787.80 7278.79 144.50 o 12 0 2 6587.40 6459.67 121.10 o 14 0 2 -1.20 0.09 1.30 o 16 0 2 411.70 457.77 9.70 o 18 0 2 3400.50 3234.69 70.50 o 20 0 2 2188.30 2324.52 51.90 o 22 0 2 141.70 150.44 11.20 o 24 0 2 1728.40 1643.23 69.80 o -25 1 2 88.65 91.28 10.02 o -23 1 2 784.40 815.78 42.40 o -21 1 2 306.50 294.53 14.47 o -19 1 2 82.75 97.36 5.87 o -17 1 2 285.05 296.04 10.52 o -15 1 2 1098.55 1141.59 27.21 o -13 1 2 2176.95 2085.01 41.16 o -11 1 2 403.30 414.08 8.21 o -9 1 2 38.55 35.79 1.40 o -7 1 2 4437.50 4206.80 71.83 o -5 1 2 2275.30 2221.43 37.25 o -3 1 2 12817.85 12961.54 211.68 o -1 1 2 1238.05 1338.30 22.31 o 1 1 2 3276.60 3492.04 69.55 o 3 1 2 9501.90 9766.09 223.51 o 5 1 2 6532.35 6448.32 112.70 o 7 1 2 281.45 230.11 5.11 o 9 1 2 7597.55 7410.03 127.32 o 11 1 2 1177.20 1216.86 19.86 o 13 1 2 399.35 378.92 7.42 o 15 1 2 9015.05 8985.55 169.76 o 17 1 2 4586.40 4645.76 103.12 o 19 1 2 246.90 268.47 8.07 o 21 1 2 53.90 52.15 6.20 o 23 1 2 44.55 47.00 6.49 o 25 1 2 464.90 475.25 31.15 o -24 2 2 12.45 8.40 6.31 o -22 2 2 407.15 382.07 17.50 o -20 2 2 256.25 256.65 10.00 o -18 2 2 2128.75 2269.47 62.43 o -16 2 2 1871.05 1763.33 46.78 o -14 2 2 4088.65 4332.13 89.86 o -12 2 2 4873.30 4793.37 84.55 o -10 2 2 3815.85 3502.68 62.92 o -8 2 2 1502.00 1247.01 26.26 o -6 2 2 761.75 713.11 14.44 o -4 2 2 14384.30 14208.62 237.33 o -2 2 2 17452.10 17720.09 327.70 o 0 2 2 1520.80 1397.93 30.51 o 2 2 2 2243.10 2118.81 44.46 o 4 2 2 10050.40 10087.88 209.96 o 6 2 2 10407.60 10120.39 197.86 o 8 2 2 4643.50 4712.87 79.60 o 10 2 2 6642.85 6379.21 113.15 o 12 2 2 599.80 679.23 11.30 o 14 2 2 4522.10 4625.71 101.92 o 16 2 2 19.15 24.75 2.45 o 18 2 2 2325.80 2296.55 68.28 o 20 2 2 1165.80 1186.76 43.56 o 22 2 2 1970.70 1838.16 83.26 o 24 2 2 245.10 277.01 13.80 o -23 3 2 373.35 409.08 20.17 o -21 3 2 64.70 53.97 7.91 o -19 3 2 485.70 527.16 20.14 o -17 3 2 105.35 163.48 5.32 o -15 3 2 1632.65 1608.08 40.82 o -13 3 2 506.65 579.95 12.19 o -11 3 2 1176.60 1213.17 22.62 o -9 3 2 156.30 157.48 4.30 o -7 3 2 4043.80 4107.46 78.31 o -5 3 2 17.50 25.00 1.26 o -3 3 2 179.85 250.41 3.45 o -1 3 2 5486.10 5255.17 94.21 o 1 3 2 6895.80 7013.50 132.78 o 3 3 2 5039.70 4863.00 117.81 o 5 3 2 1281.45 1424.77 23.80 o 7 3 2 223.60 250.09 4.50 o 9 3 2 5485.85 5386.36 96.15 o 11 3 2 1807.00 1723.16 38.24 o 13 3 2 3060.10 3276.92 67.24 o 15 3 2 1172.40 1162.82 31.46 o 17 3 2 1499.85 1281.39 53.15 o 19 3 2 676.45 630.19 25.83 o 21 3 2 67.00 64.02 7.27 o 23 3 2 231.90 231.38 12.40 o -22 4 2 2176.50 2132.06 110.60 o -20 4 2 1182.55 1227.68 57.78 o -18 4 2 1555.60 1491.34 54.79 o -16 4 2 1012.05 982.26 34.39 o -14 4 2 204.85 190.11 8.77 o -12 4 2 189.00 236.09 6.53 o -10 4 2 452.85 521.67 11.93 o -8 4 2 3452.75 3272.58 81.22 o -6 4 2 2841.50 2793.20 52.61 o -4 4 2 4295.70 4027.93 79.03 o -2 4 2 919.00 1012.21 17.27 o 0 4 2 5626.00 5380.50 98.25 o 2 4 2 2824.05 2753.40 50.84 o 4 4 2 1417.90 1324.64 27.85 o 6 4 2 584.20 674.37 12.32 o 8 4 2 7856.70 7980.27 160.78 o 10 4 2 389.00 473.88 9.00 o 12 4 2 2569.50 2602.39 59.42 o 14 4 2 196.95 265.84 8.57 o 16 4 2 910.20 885.57 32.25 o 18 4 2 34.95 38.78 5.84 o 20 4 2 502.35 494.50 25.01 o -19 5 2 71.85 38.11 9.46 o -17 5 2 706.55 728.09 34.02 o -15 5 2 184.25 202.46 9.90 o -13 5 2 180.35 179.23 8.94 o -11 5 2 1532.25 1558.21 44.26 o -9 5 2 1989.95 2092.85 50.11 o -7 5 2 729.65 720.32 18.82 o -5 5 2 3252.30 3266.18 73.40 o -3 5 2 1473.45 1605.77 31.49 o -1 5 2 157.00 169.09 4.05 o 1 5 2 1966.50 1964.24 40.86 o 3 5 2 1976.55 1924.83 41.17 o 5 5 2 3499.50 3415.88 77.99 o 7 5 2 557.05 615.95 14.71 o 9 5 2 2208.25 2217.24 59.90 o 11 5 2 361.05 318.29 15.28 o 13 5 2 1149.60 1103.72 43.11 o 15 5 2 294.50 287.64 13.06 o 17 5 2 31.35 27.65 6.18 o 19 5 2 1134.45 1084.62 54.65 o -16 6 2 58.10 101.11 8.90 o -14 6 2 1065.60 1088.34 56.20 o -12 6 2 684.55 631.90 25.92 o -10 6 2 158.75 137.56 9.26 o -8 6 2 865.60 892.71 31.92 o -6 6 2 616.55 594.63 23.11 o -4 6 2 1725.85 1754.13 56.84 o -2 6 2 3777.75 3523.33 142.06 o 0 6 2 1136.60 1176.38 36.33 o 2 6 2 927.80 920.28 28.70 o 4 6 2 249.25 240.83 10.15 o 6 6 2 2940.50 2732.39 97.50 o 8 6 2 446.35 414.15 16.52 o 10 6 2 1397.65 1309.07 49.09 o 12 6 2 462.65 481.35 21.85 o 14 6 2 1939.55 1845.70 87.64 o 16 6 2 45.45 49.23 8.79 o -11 7 2 737.40 686.85 45.70 o -9 7 2 2724.40 2597.95 158.10 o -7 7 2 17.95 10.40 5.00 o -5 7 2 673.40 669.15 36.37 o -3 7 2 410.00 417.67 19.30 o -1 7 2 175.40 178.58 9.32 o 1 7 2 1666.70 1634.76 53.47 o 3 7 2 315.60 318.02 16.32 o 5 7 2 271.65 320.45 14.01 o 7 7 2 914.90 868.97 41.71 o 9 7 2 377.05 405.49 19.73 o 11 7 2 1846.55 1690.50 91.63 o 0 8 2 50.90 38.35 6.90 o -24 0 3 102.00 98.74 10.60 o -22 0 3 1187.50 1106.26 54.60 o -20 0 3 352.40 421.22 17.40 o -18 0 3 130.60 154.18 8.70 o -16 0 3 14775.60 14644.79 507.00 o -14 0 3 17.00 20.71 1.80 o -12 0 3 470.60 404.60 9.30 o -10 0 3 4011.80 3992.31 69.00 o -8 0 3 20085.30 20033.43 335.70 o -6 0 3 6.00 22.47 0.70 o -4 0 3 7524.00 7072.44 116.10 o -2 0 3 22563.70 22370.44 620.70 o 0 0 3 9804.10 9984.33 161.80 o 2 0 3 13339.90 13138.44 226.10 o 4 0 3 919.20 718.46 19.10 o 6 0 3 1530.50 1643.97 26.80 o 8 0 3 4308.00 4559.62 77.60 o 10 0 3 16829.00 15962.83 287.40 o 12 0 3 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