#------------------------------------------------------------------------------ #$Date: 2023-01-04 15:45:49 +0200 (Wed, 04 Jan 2023) $ #$Revision: 280103 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/3/50/01/3500133.hkl $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/ # # All data on this site have been placed in the public domain by the # contributors. # data_3500133 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _cell_length_a 5.6107 _cell_length_b 9.2303 _cell_length_c 39.4699 _exptl_crystal_F_000 952.00 _reflns_d_resolution_high 0.8185 _cod_data_source_file empagliflozin.fcf _cod_data_source_block empagliflozin _shelx_title ' data_empagliflozin_a.res in P2(1)2(1)2(1)' _shelx_refln_list_code 4 _shelx_f_calc_maximum 139.23 _shelx_f_squared_multiplier 1.000 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x+1/2, -y, z+1/2' '-x, y+1/2, -z+1/2' 'x+1/2, -y+1/2, -z' 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 2629.61 2734.60 63.15 o 4 0 0 10.03 6.51 4.51 o 6 0 0 424.89 445.46 28.51 o 1 1 0 2715.41 2480.29 37.58 o 2 1 0 6593.51 6610.97 113.39 o 3 1 0 334.12 352.98 8.47 o 4 1 0 875.97 909.54 22.77 o 5 1 0 597.95 673.54 19.03 o 6 1 0 0.81 6.03 11.98 o 0 2 0 3768.80 3713.36 75.31 o 1 2 0 13001.11 13156.15 242.19 o 2 2 0 4443.98 4316.60 80.42 o 3 2 0 79.05 93.50 4.63 o 4 2 0 715.18 716.43 15.91 o 5 2 0 1251.91 1288.37 37.72 o 6 2 0 236.66 227.50 23.13 o 1 3 0 53.87 44.45 3.19 o 2 3 0 586.16 602.52 11.15 o 3 3 0 350.03 321.24 10.02 o 4 3 0 44.27 50.93 5.85 o 5 3 0 103.92 100.14 8.50 o 6 3 0 147.65 126.80 23.65 o 0 4 0 99.25 91.56 3.94 o 1 4 0 8.69 10.42 1.97 o 2 4 0 287.04 285.34 7.34 o 3 4 0 3007.03 3078.58 65.05 o 4 4 0 1605.54 1594.53 37.68 o 5 4 0 375.44 364.20 16.07 o 6 4 0 27.96 17.12 14.58 o 1 5 0 12.16 23.60 2.43 o 2 5 0 15.72 18.57 3.39 o 3 5 0 321.29 327.34 11.24 o 4 5 0 277.02 263.12 14.44 o 5 5 0 20.78 26.02 7.85 o 6 5 0 4.38 19.90 18.69 o 0 6 0 258.45 241.20 10.51 o 1 6 0 28.16 21.82 2.63 o 2 6 0 10.10 20.17 3.33 o 3 6 0 1.04 3.55 4.00 o 4 6 0 801.60 847.44 19.69 o 5 6 0 14.25 2.00 7.21 o 1 7 0 714.33 710.23 12.96 o 2 7 0 2785.14 2927.22 47.00 o 3 7 0 45.70 40.67 6.00 o 4 7 0 2.79 11.88 5.97 o 5 7 0 366.99 361.85 15.04 o 0 8 0 1.14 10.14 8.05 o 1 8 0 3405.05 3525.71 70.55 o 2 8 0 515.97 503.66 12.90 o 3 8 0 1.01 4.69 5.81 o 4 8 0 562.12 535.74 17.18 o 1 9 0 1.23 3.70 7.61 o 2 9 0 472.60 475.50 21.14 o 3 9 0 604.50 598.26 19.77 o 4 9 0 98.93 102.87 23.78 o 0 10 0 20.95 30.90 16.61 o 1 10 0 59.72 63.89 12.20 o 2 10 0 107.36 79.95 22.44 o 3 10 0 11.93 3.31 34.95 o 1 11 0 152.95 105.24 20.42 o 1 0 1 6357.54 6008.72 96.00 o 2 0 1 2174.09 2037.81 36.06 o 3 0 1 10.59 5.54 2.22 o 4 0 1 378.05 361.19 10.36 o 5 0 1 373.02 416.30 16.08 o 6 0 1 423.51 393.76 19.51 o -6 1 1 153.48 136.95 14.64 o -5 1 1 989.48 1092.42 29.71 o -4 1 1 74.17 77.43 5.38 o -3 1 1 788.61 751.16 15.46 o -2 1 1 588.98 548.71 11.56 o -1 1 1 3605.43 3315.48 54.79 o 0 1 1 660.25 555.71 9.77 o 1 1 1 3761.79 3549.22 58.86 o 2 1 1 599.91 557.65 10.77 o 3 1 1 717.86 671.23 14.26 o 4 1 1 51.35 58.05 6.09 o 5 1 1 940.18 991.50 25.88 o 6 1 1 123.62 128.50 14.63 o -6 2 1 420.65 437.38 24.47 o -5 2 1 660.82 697.53 29.52 o -4 2 1 486.76 496.45 13.60 o -3 2 1 1655.82 1705.47 36.13 o -2 2 1 388.20 397.24 9.15 o -1 2 1 2316.07 2212.91 39.47 o 0 2 1 2568.47 2448.63 35.26 o 1 2 1 2478.36 2333.65 39.58 o 2 2 1 425.08 431.55 7.95 o 3 2 1 1600.19 1633.25 33.09 o 4 2 1 544.92 546.49 12.86 o 5 2 1 651.07 678.33 23.67 o 6 2 1 397.45 436.67 34.82 o -6 3 1 91.50 86.67 20.39 o -5 3 1 66.63 81.48 7.96 o -4 3 1 302.18 339.39 12.32 o -3 3 1 242.97 255.13 10.48 o -2 3 1 15.20 8.41 2.21 o -1 3 1 371.99 333.92 7.72 o 0 3 1 441.12 450.60 7.20 o 1 3 1 432.35 391.23 8.30 o 2 3 1 15.46 15.91 2.27 o 3 3 1 239.56 247.56 8.60 o 4 3 1 280.43 300.16 12.69 o 5 3 1 83.24 89.09 8.79 o 6 3 1 105.79 73.50 20.90 o -6 4 1 8.39 0.07 13.67 o -5 4 1 109.92 113.16 9.07 o -4 4 1 35.58 53.76 7.42 o -3 4 1 542.15 525.23 15.17 o -2 4 1 3341.00 3535.84 62.19 o -1 4 1 1980.98 1904.80 29.54 o 0 4 1 179.88 171.22 5.97 o 1 4 1 1923.12 1832.22 33.33 o 2 4 1 3403.73 3565.48 58.22 o 3 4 1 641.70 643.28 15.67 o 4 4 1 51.79 72.31 7.36 o 5 4 1 99.10 86.72 8.76 o 6 4 1 13.78 24.63 15.81 o -6 5 1 60.16 61.67 38.71 o -5 5 1 687.34 691.38 23.29 o -4 5 1 115.57 129.78 8.77 o -3 5 1 30.41 34.37 4.85 o -2 5 1 147.53 149.84 6.58 o -1 5 1 1100.61 1130.36 18.24 o 0 5 1 297.24 311.15 5.46 o 1 5 1 995.77 1039.96 18.13 o 2 5 1 138.63 145.93 6.55 o 3 5 1 45.43 54.04 6.18 o 4 5 1 121.71 149.27 9.67 o 5 5 1 726.32 718.83 23.48 o 6 5 1 59.63 35.90 21.71 o -5 6 1 524.60 464.86 16.68 o -4 6 1 415.19 430.96 15.37 o -3 6 1 232.41 238.02 8.68 o -2 6 1 358.28 359.12 8.51 o -1 6 1 1619.02 1754.40 29.29 o 0 6 1 209.44 196.98 6.14 o 1 6 1 1710.14 1851.49 27.83 o 2 6 1 331.36 344.77 8.50 o 3 6 1 214.95 242.01 10.53 o 4 6 1 412.36 418.87 15.84 o 5 6 1 544.09 484.05 16.05 o -5 7 1 224.60 212.76 12.75 o -4 7 1 493.68 495.27 15.04 o -3 7 1 351.06 332.53 10.43 o -2 7 1 667.51 719.51 14.18 o -1 7 1 62.36 84.87 4.73 o 0 7 1 691.94 688.58 16.17 o 1 7 1 77.36 92.00 4.71 o 2 7 1 634.09 674.83 14.29 o 3 7 1 353.60 356.85 10.86 o 4 7 1 568.46 589.18 15.53 o 5 7 1 243.38 235.47 13.37 o -4 8 1 102.21 102.92 8.24 o -3 8 1 301.89 309.30 11.84 o -2 8 1 204.10 203.63 8.66 o -1 8 1 575.00 633.02 17.60 o 0 8 1 1738.02 1813.36 39.38 o 1 8 1 512.10 543.48 14.15 o 2 8 1 238.13 241.17 10.28 o 3 8 1 263.53 257.92 11.51 o 4 8 1 81.54 89.79 8.47 o -4 9 1 195.93 194.37 35.48 o -3 9 1 81.75 57.90 9.29 o -2 9 1 33.16 19.50 8.56 o -1 9 1 126.41 158.42 11.99 o 0 9 1 191.29 205.73 12.37 o 1 9 1 107.91 103.09 9.54 o 2 9 1 25.78 26.67 6.63 o 3 9 1 75.48 59.44 8.93 o 4 9 1 207.64 152.66 24.30 o -3 10 1 74.16 30.62 23.71 o -2 10 1 450.70 477.66 27.13 o -1 10 1 42.64 33.66 13.67 o 0 10 1 49.00 45.07 12.08 o 1 10 1 28.09 27.45 12.01 o 2 10 1 455.97 441.05 27.26 o 3 10 1 101.51 124.22 49.74 o -1 11 1 50.44 75.01 19.80 o 0 11 1 611.71 563.14 38.73 o 1 11 1 36.60 41.62 21.01 o 0 0 2 218.25 234.60 11.30 o 1 0 2 1817.45 1746.66 30.24 o 2 0 2 1515.32 1480.74 26.58 o 3 0 2 4.94 9.89 2.32 o 4 0 2 5358.62 5631.46 106.46 o 5 0 2 37.05 38.04 9.62 o 6 0 2 535.12 573.08 22.42 o -6 1 2 668.63 681.74 29.07 o -5 1 2 846.53 880.32 26.22 o -4 1 2 631.28 657.01 14.22 o -3 1 2 1288.97 1310.02 24.86 o -2 1 2 509.45 482.62 11.88 o -1 1 2 15134.47 15823.03 328.29 o 0 1 2 4.72 4.75 0.71 o 1 1 2 15584.88 16903.74 330.16 o 2 1 2 540.94 528.37 10.26 o 3 1 2 1318.32 1341.32 22.98 o 4 1 2 586.28 563.05 26.65 o 5 1 2 868.12 893.59 23.58 o 6 1 2 696.31 729.46 35.51 o -6 2 2 740.51 738.15 31.27 o -5 2 2 243.70 234.39 11.80 o -4 2 2 341.64 356.20 13.54 o -3 2 2 107.32 137.56 5.85 o -2 2 2 3702.23 3615.62 59.89 o -1 2 2 14563.10 14819.53 273.80 o 0 2 2 21.73 27.51 2.31 o 1 2 2 14616.22 14940.06 253.62 o 2 2 2 3389.23 3321.46 55.88 o 3 2 2 106.66 124.09 5.00 o 4 2 2 360.09 343.20 9.94 o 5 2 2 231.57 213.43 11.47 o 6 2 2 755.13 826.51 37.24 o -6 3 2 47.42 48.65 18.33 o -5 3 2 541.77 576.87 20.08 o -4 3 2 2708.84 2855.22 60.30 o -3 3 2 98.67 88.12 5.39 o -2 3 2 470.35 478.60 11.54 o -1 3 2 100.19 103.42 4.91 o 0 3 2 5464.59 5315.56 76.19 o 1 3 2 89.45 91.92 3.90 o 2 3 2 460.65 451.75 9.01 o 3 3 2 108.18 91.55 5.56 o 4 3 2 2634.38 2688.94 54.78 o 5 3 2 545.86 614.46 22.79 o 6 3 2 64.53 73.49 20.21 o -6 4 2 304.70 266.83 47.67 o -5 4 2 66.60 59.87 7.98 o -4 4 2 262.91 294.86 13.68 o -3 4 2 238.86 239.46 8.67 o -2 4 2 1666.79 1691.96 31.07 o -1 4 2 55.67 85.75 3.74 o 0 4 2 7074.51 6992.61 87.94 o 1 4 2 77.41 103.62 4.09 o 2 4 2 1708.27 1732.07 29.15 o 3 4 2 205.32 199.26 8.54 o 4 4 2 229.65 265.10 11.61 o 5 4 2 63.20 44.27 9.02 o 6 4 2 332.02 336.73 26.24 o -6 5 2 17.05 -4.33 17.66 o -5 5 2 382.20 385.87 19.53 o -4 5 2 599.42 596.23 22.10 o -3 5 2 526.64 534.31 14.90 o -2 5 2 229.89 213.74 6.70 o -1 5 2 2233.36 2274.58 36.92 o 0 5 2 0.89 3.71 1.46 o 1 5 2 2334.17 2417.21 36.88 o 2 5 2 193.25 172.84 6.76 o 3 5 2 532.92 523.21 15.04 o 4 5 2 638.07 634.29 20.63 o 5 5 2 361.61 367.30 16.82 o 6 5 2 23.91 8.17 20.62 o -5 6 2 39.23 26.60 7.21 o -4 6 2 274.77 257.19 10.03 o -3 6 2 697.39 724.66 16.05 o -2 6 2 957.64 997.13 17.78 o -1 6 2 465.93 489.29 10.12 o 0 6 2 3.86 7.42 2.24 o 1 6 2 493.51 533.32 10.33 o 2 6 2 961.82 1014.92 17.93 o 3 6 2 680.09 691.77 17.90 o 4 6 2 271.84 265.73 12.79 o 5 6 2 39.91 30.86 7.29 o -5 7 2 377.15 367.82 15.17 o -4 7 2 329.75 340.72 13.95 o -3 7 2 93.62 93.30 6.33 o -2 7 2 269.25 267.60 8.46 o -1 7 2 1598.64 1724.91 27.59 o 0 7 2 184.35 212.30 9.03 o 1 7 2 1462.99 1564.60 26.23 o 2 7 2 271.96 276.05 8.54 o 3 7 2 104.15 103.25 7.09 o 4 7 2 346.93 364.85 12.65 o 5 7 2 410.12 396.96 16.00 o -4 8 2 354.34 353.10 13.93 o -3 8 2 563.70 564.43 15.46 o -2 8 2 416.71 411.13 11.94 o -1 8 2 798.26 869.28 22.61 o 0 8 2 1131.59 1214.00 28.48 o 1 8 2 862.05 895.59 17.71 o 2 8 2 346.97 367.74 11.05 o 3 8 2 586.72 583.81 16.73 o 4 8 2 386.54 388.86 14.56 o -4 9 2 388.53 398.19 38.26 o -3 9 2 2.39 -7.32 7.32 o -2 9 2 6.45 -2.39 8.00 o -1 9 2 107.50 112.87 11.83 o 0 9 2 507.70 556.30 17.95 o 1 9 2 99.75 107.81 9.48 o 2 9 2 5.04 -0.08 6.09 o 3 9 2 5.71 -7.89 7.89 o 4 9 2 389.14 340.54 32.90 o -3 10 2 146.13 109.31 29.93 o -2 10 2 693.36 651.70 31.87 o -1 10 2 69.12 68.53 11.10 o 0 10 2 1.92 5.65 9.35 o 1 10 2 60.04 46.93 12.58 o 2 10 2 746.61 767.30 43.89 o 3 10 2 125.74 62.11 29.30 o -1 11 2 327.11 311.44 31.00 o 0 11 2 31.43 23.40 16.55 o 1 11 2 306.62 281.53 40.28 o 1 0 3 326.15 308.51 5.28 o 2 0 3 547.75 549.40 10.88 o 3 0 3 243.40 292.58 7.51 o 4 0 3 834.65 878.27 21.63 o 5 0 3 53.25 52.97 6.05 o 6 0 3 342.16 344.97 18.91 o -6 1 3 221.73 188.11 18.72 o -5 1 3 2613.80 2883.78 70.28 o -4 1 3 99.19 103.00 5.55 o -3 1 3 3702.12 3770.60 70.95 o -2 1 3 5814.21 5805.85 100.39 o -1 1 3 5637.55 5393.62 91.08 o 0 1 3 452.68 376.55 9.09 o 1 1 3 5472.25 5248.42 91.01 o 2 1 3 5966.80 5933.41 119.37 o 3 1 3 3818.24 3757.83 68.98 o 4 1 3 111.73 130.23 7.35 o 5 1 3 2648.22 2872.90 69.65 o 6 1 3 234.35 236.39 26.82 o -6 2 3 491.40 489.70 25.63 o -5 2 3 609.02 580.29 19.91 o -4 2 3 52.96 52.19 5.12 o -3 2 3 930.39 943.92 20.21 o -2 2 3 230.51 224.75 6.49 o -1 2 3 808.09 739.53 14.00 o 0 2 3 9719.58 9721.00 179.03 o 1 2 3 863.33 798.26 14.16 o 2 2 3 228.82 227.54 5.54 o 3 2 3 971.88 1008.73 19.02 o 4 2 3 88.33 87.22 6.00 o 5 2 3 555.78 524.09 17.70 o 6 2 3 455.16 501.17 29.79 o -6 3 3 393.31 413.82 30.02 o -5 3 3 225.75 234.26 14.19 o -4 3 3 904.74 949.20 23.70 o -3 3 3 113.64 115.99 6.15 o -2 3 3 2348.87 2344.35 45.80 o -1 3 3 168.41 165.73 5.64 o 0 3 3 1112.58 1065.99 17.89 o 1 3 3 160.15 163.60 4.60 o 2 3 3 2067.42 2071.32 35.94 o 3 3 3 111.23 119.19 6.39 o 4 3 3 835.42 898.12 21.53 o 5 3 3 221.99 238.70 14.30 o 6 3 3 412.46 463.36 33.00 o -6 4 3 5.37 -2.01 10.17 o -5 4 3 7.44 0.60 9.27 o -4 4 3 176.77 191.21 11.31 o -3 4 3 590.95 570.40 15.52 o -2 4 3 57.97 69.77 4.18 o -1 4 3 1030.58 1026.63 18.25 o 0 4 3 55.43 92.04 2.76 o 1 4 3 1068.06 1067.36 19.48 o 2 4 3 52.16 72.28 3.78 o 3 4 3 604.90 611.57 15.85 o 4 4 3 152.70 183.22 9.40 o 5 4 3 11.95 23.70 7.42 o 6 4 3 9.82 -0.93 15.33 o -6 5 3 47.34 45.40 24.75 o -5 5 3 25.88 17.19 7.60 o -4 5 3 133.02 136.75 10.13 o -3 5 3 418.20 429.46 13.23 o -2 5 3 397.62 438.58 9.97 o -1 5 3 1582.95 1622.42 27.55 o 0 5 3 854.30 891.23 12.65 o 1 5 3 1581.96 1622.83 26.05 o 2 5 3 467.83 509.42 10.55 o 3 5 3 466.24 469.39 14.41 o 4 5 3 146.16 175.14 15.14 o 5 5 3 27.44 31.17 8.27 o 6 5 3 37.96 32.20 22.88 o -5 6 3 563.61 634.35 19.08 o -4 6 3 69.24 72.77 6.63 o -3 6 3 30.53 30.18 4.60 o -2 6 3 150.70 174.97 6.90 o -1 6 3 170.01 161.74 5.60 o 0 6 3 1110.00 1133.65 18.21 o 1 6 3 121.19 129.25 5.61 o 2 6 3 144.51 159.70 5.95 o 3 6 3 20.24 10.32 5.58 o 4 6 3 69.97 82.79 8.13 o 5 6 3 539.61 608.66 18.75 o -5 7 3 386.05 385.46 15.21 o -4 7 3 88.88 80.49 7.41 o -3 7 3 82.35 86.19 6.20 o -2 7 3 1165.89 1203.58 24.83 o -1 7 3 3353.21 3545.75 55.40 o 0 7 3 357.91 389.88 11.90 o 1 7 3 3299.21 3473.43 52.76 o 2 7 3 1223.00 1289.41 22.50 o 3 7 3 48.14 50.44 6.11 o 4 7 3 78.18 70.79 7.17 o 5 7 3 374.52 368.17 16.04 o -4 8 3 455.25 486.93 16.09 o -3 8 3 174.53 194.97 13.63 o -2 8 3 229.97 214.90 9.76 o -1 8 3 506.95 555.77 17.30 o 0 8 3 342.26 426.66 14.72 o 1 8 3 562.27 607.86 18.68 o 2 8 3 235.99 227.86 8.29 o 3 8 3 156.07 163.41 11.88 o 4 8 3 488.43 516.75 20.51 o -4 9 3 108.16 91.37 22.79 o -3 9 3 72.46 66.30 11.80 o -2 9 3 31.96 22.11 8.44 o -1 9 3 238.07 252.75 14.90 o 0 9 3 60.26 80.23 9.62 o 1 9 3 239.63 255.26 15.13 o 2 9 3 42.56 43.72 7.63 o 3 9 3 71.63 55.05 8.40 o 4 9 3 99.73 46.21 32.81 o -3 10 3 98.19 58.63 21.21 o -2 10 3 154.19 157.38 17.44 o -1 10 3 131.84 113.52 11.99 o 0 10 3 328.22 336.95 17.39 o 1 10 3 114.35 109.74 13.99 o 2 10 3 151.46 147.68 19.51 o 3 10 3 92.99 33.36 28.91 o -1 11 3 20.42 8.63 16.19 o 0 11 3 94.91 55.84 17.39 o 1 11 3 15.96 2.88 18.18 o 0 0 4 317.40 253.76 12.29 o 1 0 4 11188.88 11488.50 182.94 o 2 0 4 239.66 248.05 5.54 o 3 0 4 213.01 206.44 7.47 o 4 0 4 4918.42 5220.73 108.52 o 5 0 4 1234.61 1229.07 34.40 o 6 0 4 32.37 22.90 10.91 o -6 1 4 268.51 226.83 20.25 o -5 1 4 1644.79 1743.12 44.58 o -4 1 4 12.10 10.08 3.18 o -3 1 4 88.55 95.65 4.82 o -2 1 4 2249.58 2097.03 35.11 o -1 1 4 9206.11 9167.54 160.80 o 0 1 4 342.36 305.31 5.38 o 1 1 4 9487.41 9741.31 161.65 o 2 1 4 2335.81 2223.92 41.05 o 3 1 4 113.31 116.77 4.73 o 4 1 4 22.91 17.65 4.04 o 5 1 4 1602.24 1701.60 44.32 o 6 1 4 253.06 259.06 24.34 o -6 2 4 897.87 916.14 34.32 o -5 2 4 550.06 567.83 19.26 o -4 2 4 413.14 406.69 11.55 o -3 2 4 1568.80 1488.01 32.71 o -2 2 4 1246.26 1247.58 23.61 o -1 2 4 713.67 664.07 11.90 o 0 2 4 7697.23 7503.20 113.02 o 1 2 4 635.17 618.26 11.99 o 2 2 4 1374.34 1433.61 28.69 o 3 2 4 1575.03 1522.12 26.15 o 4 2 4 396.03 393.83 11.00 o 5 2 4 531.26 516.74 18.36 o 6 2 4 852.42 903.60 41.14 o -6 3 4 336.74 325.99 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