#------------------------------------------------------------------------------ #$Date: 2016-04-06 16:42:43 +0300 (Wed, 06 Apr 2016) $ #$Revision: 181874 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/02/04/2020427.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_2020427 _cell_angle_alpha 90.000 _cell_angle_beta 110.544 _cell_angle_gamma 90.000 _cell_length_a 33.6228 _cell_length_b 14.8973 _cell_length_c 20.9475 _exptl_crystal_F_000 4616.00 _reflns_d_resolution_high 0.8737 _cod_data_source_file fa3382Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' mhh55 in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 890.23 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _space_group_symop_operation_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 144919.75 165735.16 7188.04 o 6 0 0 582644.69 578101.19 28868.27 o 8 0 0 114227.89 115849.51 5202.05 o 10 0 0 37466.20 32013.99 1683.70 o 12 0 0 39742.70 33948.12 1779.22 o 14 0 0 3604.03 4729.54 560.28 o 16 0 0 36137.78 37526.01 1761.64 o 18 0 0 4433.67 6686.92 957.73 o 20 0 0 2073.38 1901.38 339.84 o 22 0 0 3032.38 4288.40 630.57 o 24 0 0 227.17 1130.94 391.72 o 26 0 0 41309.01 50780.29 2629.83 o 28 0 0 340.29 938.68 836.46 o 30 0 0 6487.20 3861.01 1978.41 o 32 0 0 23186.61 17125.84 3114.90 o 34 0 0 18613.27 13316.81 2966.09 o 36 0 0 3047.35 323.11 2250.56 o 1 1 0 58.23 -36.32 36.32 o 3 1 0 10607.08 9755.38 430.48 o 5 1 0 36967.78 43006.50 1461.84 o 7 1 0 6931.66 4910.85 258.08 o 9 1 0 120.83 -62.72 105.66 o 11 1 0 11944.01 10569.17 433.03 o 13 1 0 7530.84 7467.51 384.39 o 15 1 0 163.49 116.07 153.13 o 17 1 0 1135.77 1433.86 370.21 o 19 1 0 7188.91 6988.07 388.05 o 21 1 0 13656.52 12351.64 602.61 o 23 1 0 23999.48 23150.58 889.76 o 25 1 0 11044.09 13204.47 735.26 o 27 1 0 23772.18 22824.74 1061.13 o 29 1 0 14045.89 16925.67 1129.32 o 31 1 0 16494.35 18262.10 1531.94 o 33 1 0 2872.01 1658.99 1383.89 o 35 1 0 358.03 -284.21 1423.45 o 0 2 0 381304.00 402980.38 15899.79 o 2 2 0 43907.59 47466.69 1558.81 o 4 2 0 55486.20 52365.66 1587.04 o 6 2 0 106893.59 111184.79 5259.97 o 8 2 0 47158.46 40563.70 1750.37 o 10 2 0 475.50 641.79 349.41 o 12 2 0 17489.23 9401.36 985.24 o 14 2 0 8232.79 8089.39 392.47 o 16 2 0 3336.67 4743.41 505.59 o 18 2 0 536.23 463.47 191.99 o 20 2 0 276.12 101.45 215.82 o 22 2 0 6670.90 8932.75 824.07 o 24 2 0 2119.79 2076.18 377.79 o 26 2 0 10159.83 12324.26 1083.06 o 28 2 0 564.81 561.84 403.47 o 30 2 0 4443.25 539.41 1128.56 o 32 2 0 5449.37 2458.40 1326.27 o 34 2 0 1998.11 1564.03 1496.31 o 1 3 0 53920.22 50582.80 1545.51 o 3 3 0 3631.88 4012.77 214.49 o 5 3 0 98155.68 100722.99 3258.65 o 7 3 0 6608.56 8242.44 394.38 o 9 3 0 8635.42 8831.84 424.87 o 11 3 0 25.41 1251.45 726.41 o 13 3 0 2173.25 2210.67 607.32 o 15 3 0 819.91 671.77 267.73 o 17 3 0 1261.97 2150.26 237.45 o 19 3 0 114.69 85.49 255.59 o 21 3 0 9353.52 10716.56 519.05 o 23 3 0 13.91 183.39 490.06 o 25 3 0 410.87 716.40 371.65 o 27 3 0 5176.36 5003.10 609.07 o 29 3 0 23.96 15.26 491.20 o 31 3 0 12956.30 9895.23 1707.42 o 33 3 0 590.22 657.81 902.13 o 35 3 0 2078.04 2884.24 1694.02 o 0 4 0 127252.52 151101.02 5801.27 o 2 4 0 28928.77 28437.71 931.93 o 4 4 0 1713.52 1921.62 177.97 o 6 4 0 7726.40 6687.78 356.55 o 8 4 0 1549.86 2177.55 212.62 o 10 4 0 3379.22 3281.68 338.06 o 12 4 0 11413.58 6750.14 856.47 o 14 4 0 18292.41 21685.94 871.39 o 16 4 0 19826.66 22378.57 904.25 o 18 4 0 927.66 1146.29 503.64 o 20 4 0 624.58 747.44 239.93 o 22 4 0 43.80 84.65 332.10 o 24 4 0 1606.39 2016.00 439.93 o 26 4 0 6890.88 7139.27 813.42 o 28 4 0 3153.73 3227.43 1107.81 o 30 4 0 559.65 711.02 538.67 o 32 4 0 646.21 2107.84 936.25 o 34 4 0 197.33 -878.34 878.34 o 1 5 0 7059.84 5105.39 314.35 o 3 5 0 38606.19 34748.11 1112.24 o 5 5 0 58162.51 60263.64 2061.37 o 7 5 0 59995.77 56983.95 1749.16 o 9 5 0 122782.33 119102.59 3925.38 o 11 5 0 22264.25 23321.39 1063.59 o 13 5 0 42129.29 39062.69 1684.35 o 15 5 0 3753.42 4000.20 379.23 o 17 5 0 1447.11 1845.08 560.14 o 19 5 0 8788.38 8886.48 1042.77 o 21 5 0 20890.24 10901.54 1367.36 o 23 5 0 9039.94 9452.59 774.12 o 25 5 0 14617.91 17500.11 1693.53 o 27 5 0 6420.50 9351.44 1158.55 o 29 5 0 15645.59 17935.73 2318.75 o 31 5 0 8757.00 11926.79 1655.09 o 33 5 0 3597.51 2113.68 1048.83 o 0 6 0 35736.23 46897.05 2399.20 o 2 6 0 119301.41 113129.20 3164.28 o 4 6 0 59873.94 58448.71 2036.37 o 6 6 0 58473.40 55977.73 1717.80 o 8 6 0 93261.48 103471.23 2953.94 o 10 6 0 21819.95 21968.54 1021.55 o 12 6 0 50220.63 55472.21 2201.08 o 14 6 0 18451.34 20051.51 838.01 o 16 6 0 274.36 -125.08 236.42 o 18 6 0 2449.95 1349.56 677.01 o 20 6 0 3307.70 2276.94 935.20 o 22 6 0 4526.56 657.45 945.12 o 24 6 0 2280.98 1611.13 506.32 o 26 6 0 20.98 -159.97 508.30 o 28 6 0 2307.90 2046.41 996.44 o 30 6 0 1490.98 1773.72 1198.14 o 32 6 0 2187.97 3126.17 917.88 o 1 7 0 37456.46 34124.34 1458.57 o 3 7 0 2851.53 4671.73 441.57 o 5 7 0 10324.28 9840.80 589.32 o 7 7 0 4738.48 5262.85 364.87 o 9 7 0 32846.93 30979.13 1367.73 o 11 7 0 14731.07 9492.34 1103.76 o 13 7 0 10153.26 6658.95 921.51 o 15 7 0 2058.63 2454.99 512.51 o 17 7 0 7263.55 7890.12 617.26 o 19 7 0 6358.36 6905.53 648.94 o 21 7 0 13617.91 13813.17 889.44 o 23 7 0 12470.47 14409.43 1093.10 o 25 7 0 11439.93 9934.38 1436.92 o 27 7 0 5660.13 7049.15 743.44 o 29 7 0 13592.61 16081.29 1298.44 o 31 7 0 14772.49 15994.65 1979.70 o 0 8 0 198610.94 187782.88 7117.52 o 2 8 0 62109.26 66443.59 2306.69 o 4 8 0 6212.54 5212.23 388.06 o 6 8 0 15832.75 15556.26 720.42 o 8 8 0 45401.69 45636.73 1544.13 o 10 8 0 40970.68 38648.44 1450.77 o 12 8 0 646.12 509.62 280.30 o 14 8 0 3518.53 3289.42 979.96 o 16 8 0 6533.29 2221.58 948.59 o 18 8 0 7.53 -99.62 388.06 o 20 8 0 560.48 905.57 447.76 o 22 8 0 26.68 197.66 464.17 o 24 8 0 6.90 -61.09 546.15 o 26 8 0 1500.33 842.31 588.92 o 28 8 0 13.69 -602.01 602.01 o 30 8 0 2594.61 2566.63 910.23 o 1 9 0 831.48 591.56 238.26 o 3 9 0 1364.92 1480.92 264.85 o 5 9 0 42.74 -15.08 236.58 o 7 9 0 398.42 408.60 250.75 o 9 9 0 2521.67 2819.20 310.12 o 11 9 0 1466.22 1692.69 418.83 o 13 9 0 617.91 606.99 358.08 o 15 9 0 465.83 507.90 402.46 o 17 9 0 2595.39 2605.49 807.29 o 19 9 0 352.06 406.88 698.38 o 21 9 0 7329.91 7719.81 752.53 o 23 9 0 3915.03 5256.93 671.92 o 25 9 0 1604.40 2073.71 611.67 o 27 9 0 6700.06 9068.97 1540.49 o 29 9 0 3632.51 3520.01 1031.48 o 0 10 0 1263.27 2198.23 1025.77 o 2 10 0 22178.70 23496.29 960.18 o 4 10 0 250.41 253.52 309.63 o 6 10 0 256.95 319.09 258.17 o 8 10 0 2997.94 4539.40 609.91 o 10 10 0 1964.15 2619.59 414.28 o 12 10 0 3956.90 4317.06 517.34 o 14 10 0 1388.37 1343.98 451.26 o 16 10 0 5573.45 5739.91 1257.72 o 18 10 0 365.47 674.12 493.28 o 20 10 0 11.20 -387.74 516.01 o 22 10 0 754.81 1283.50 646.85 o 24 10 0 955.35 -72.16 628.28 o 26 10 0 292.68 366.18 672.76 o 28 10 0 86.58 -93.86 697.61 o 1 11 0 7161.44 7105.01 611.73 o 3 11 0 20.00 -165.91 287.87 o 5 11 0 6.62 -164.32 294.59 o 7 11 0 230.31 138.92 290.65 o 9 11 0 14.59 -157.21 301.23 o 11 11 0 1260.91 1939.73 415.26 o 13 11 0 141.38 -108.30 411.74 o 15 11 0 10667.88 10563.96 932.23 o 17 11 0 6774.78 7203.50 1035.58 o 19 11 0 13.57 -62.06 561.13 o 21 11 0 1902.64 2557.70 1313.50 o 23 11 0 16.88 -8.71 669.97 o 25 11 0 444.83 786.14 701.36 o 27 11 0 658.25 210.41 711.41 o 0 12 0 33935.40 34493.73 2008.50 o 2 12 0 46600.83 50936.75 1902.97 o 4 12 0 8301.82 9780.65 639.72 o 6 12 0 1286.86 1223.87 364.22 o 8 12 0 909.43 998.41 378.70 o 10 12 0 654.83 -114.69 432.32 o 12 12 0 196.04 -366.78 470.30 o 14 12 0 5098.02 5208.98 705.58 o 16 12 0 4685.28 5005.37 757.71 o 18 12 0 3842.72 5011.10 780.65 o 20 12 0 2493.43 3273.87 737.23 o 22 12 0 249.71 1367.34 733.36 o 24 12 0 71.25 -6.10 727.07 o 1 13 0 4111.07 3327.41 481.91 o 3 13 0 328.76 525.83 388.98 o 5 13 0 1341.87 1194.10 411.13 o 7 13 0 33.01 -273.07 359.20 o 9 13 0 993.32 1115.95 496.59 o 11 13 0 178.89 -232.73 495.20 o 13 13 0 1405.58 1363.54 668.78 o 15 13 0 6910.35 6960.76 846.09 o 17 13 0 667.23 459.77 630.21 o 19 13 0 155.50 -236.94 572.12 o 21 13 0 1141.97 1078.20 739.87 o 23 13 0 15.34 -475.09 757.21 o 0 14 0 534.19 -99.34 653.47 o 2 14 0 15646.88 16069.98 879.86 o 4 14 0 2003.55 1859.05 493.57 o 6 14 0 47.88 -410.79 411.89 o 8 14 0 239.24 109.66 556.07 o 10 14 0 1458.21 1358.31 819.63 o 12 14 0 6600.44 7390.89 1012.43 o 14 14 0 40.73 -116.85 742.28 o 16 14 0 72.84 166.65 779.15 o 18 14 0 467.32 -224.85 707.86 o 20 14 0 798.10 571.73 827.39 o 1 15 0 216.78 276.74 477.18 o 3 15 0 874.59 423.39 483.54 o 5 15 0 6.42 -285.51 591.64 o 7 15 0 334.23 -135.65 562.38 o 9 15 0 6393.08 7940.20 1051.47 o 11 15 0 651.00 750.00 751.71 o 13 15 0 105.11 407.87 997.36 o 15 15 0 948.46 166.08 805.75 o 17 15 0 232.20 -80.59 1538.59 o 0 16 0 5219.86 5469.07 903.69 o 2 16 0 3664.28 3578.31 617.43 o 4 16 0 987.11 1345.34 648.06 o 6 16 0 6315.77 8113.42 898.42 o 8 16 0 5257.35 5127.98 971.46 o 10 16 0 3008.75 3757.91 976.76 o 12 16 0 52.89 507.48 807.77 o 1 17 0 839.09 412.59 609.61 o -35 1 1 345.65 528.12 1535.00 o -33 1 1 185.91 725.01 1318.83 o -31 1 1 3495.12 1989.94 1262.84 o -29 1 1 97.64 -234.98 680.79 o -27 1 1 6603.91 8756.33 1101.34 o -25 1 1 61.64 -183.72 261.02 o -23 1 1 9316.23 11201.32 589.00 o -21 1 1 2397.06 2270.93 277.53 o -19 1 1 69388.52 69504.05 2085.41 o -17 1 1 40013.27 37609.34 1449.09 o -15 1 1 195.44 227.86 158.00 o -13 1 1 337.91 360.16 151.41 o -11 1 1 1372.08 815.76 151.58 o -9 1 1 44233.22 38416.60 1378.91 o -7 1 1 31633.29 24358.14 870.31 o -5 1 1 16314.65 19261.14 836.39 o -3 1 1 14520.84 14528.64 643.99 o -1 1 1 433.33 300.77 51.46 o 1 1 1 8784.65 9954.53 431.08 o 3 1 1 315.49 189.29 116.18 o 5 1 1 859.73 831.24 201.10 o 7 1 1 23478.30 7277.29 755.68 o 9 1 1 1421.70 1587.63 325.58 o 11 1 1 6620.03 5518.41 288.22 o 13 1 1 341.11 532.80 149.04 o 15 1 1 2914.19 2097.69 211.72 o 17 1 1 29999.44 34173.77 1292.32 o 19 1 1 13308.39 14441.26 826.45 o 21 1 1 7372.40 7570.30 658.22 o 23 1 1 3339.99 3918.24 434.73 o 25 1 1 31257.67 34746.32 1628.43 o 27 1 1 199.54 6.32 514.65 o 29 1 1 789.33 584.52 579.22 o 31 1 1 113.53 -767.46 767.46 o 33 1 1 344.91 526.13 905.65 o 35 1 1 18.03 -682.20 1364.64 o -36 2 1 349.06 -651.98 1489.84 o -34 2 1 89.15 -277.58 1354.25 o -32 2 1 84.15 -435.05 800.30 o -30 2 1 3048.13 4807.31 625.59 o -28 2 1 19.35 15.73 443.53 o -26 2 1 4655.93 6447.76 654.80 o -24 2 1 14046.51 13803.07 624.55 o -22 2 1 28285.28 32170.24 1252.28 o -20 2 1 18600.78 16792.01 771.34 o -18 2 1 90997.23 86729.62 2557.78 o -16 2 1 67721.43 65115.21 1969.32 o -14 2 1 233589.06 243253.62 6325.34 o -12 2 1 121948.46 111303.85 4215.49 o -8 2 1 10965.99 4538.75 572.11 o -6 2 1 433.23 1537.61 172.62 o -4 2 1 5335.92 4953.14 251.25 o -2 2 1 10361.32 8942.66 444.97 o 0 2 1 17524.43 22018.45 848.15 o 2 2 1 13690.25 12094.73 448.19 o 4 2 1 21623.29 22320.26 959.88 o 6 2 1 744.38 383.89 155.57 o 8 2 1 66020.05 59974.00 2582.39 o 10 2 1 1170.34 1793.99 420.73 o 12 2 1 47201.38 22850.38 2034.98 o 14 2 1 1247.15 1800.04 509.17 o 16 2 1 20861.54 19231.07 726.47 o 18 2 1 40629.05 40406.36 1521.64 o 20 2 1 14796.56 17582.46 711.84 o 22 2 1 39674.07 46380.05 2059.71 o 24 2 1 2598.21 2315.29 453.73 o 26 2 1 16788.45 17799.30 969.56 o 28 2 1 7561.55 8760.97 1465.90 o 30 2 1 4156.94 4928.28 1627.92 o 32 2 1 96.22 -230.76 830.88 o 34 2 1 147.94 -917.80 917.80 o -35 3 1 1827.26 1392.93 1530.79 o -33 3 1 22.62 -553.44 910.28 o -31 3 1 48.52 274.55 520.31 o -29 3 1 675.64 915.06 483.92 o -27 3 1 6912.90 8166.46 710.91 o -25 3 1 4524.49 6798.55 603.89 o -23 3 1 8107.22 11264.56 595.21 o -21 3 1 6972.98 8658.38 495.77 o -19 3 1 22418.40 21554.56 813.28 o -17 3 1 1767.64 2535.83 250.16 o -15 3 1 3871.20 -153.75 754.77 o -13 3 1 12701.54 12717.55 573.46 o -11 3 1 3787.62 4850.44 468.47 o -9 3 1 18808.24 15595.11 736.65 o -7 3 1 16743.54 13779.50 570.20 o -5 3 1 411.93 276.01 125.05 o -3 3 1 51538.76 53575.36 1865.96 o -1 3 1 56717.91 69964.77 3001.48 o 1 3 1 948.00 670.36 111.31 o 3 3 1 19409.43 18404.28 658.68 o 5 3 1 77018.41 80359.43 3033.78 o 7 3 1 102427.49 112287.77 6493.33 o 9 3 1 70918.53 64951.36 3302.15 o 11 3 1 55771.65 59283.09 5084.60 o 13 3 1 129600.25 134474.17 5278.96 o 15 3 1 74168.19 66401.65 2545.81 o 17 3 1 57016.34 53833.26 2126.75 o 19 3 1 52891.24 48985.39 1574.81 o 21 3 1 45142.76 45150.27 1716.26 o 23 3 1 19341.19 22283.84 1015.90 o 25 3 1 2992.41 3477.55 483.06 o 27 3 1 8481.97 12377.95 1388.22 o 29 3 1 3761.78 6041.19 2298.66 o 31 3 1 36.84 -221.47 797.16 o 33 3 1 12.03 89.83 942.46 o -34 4 1 74.99 829.96 930.76 o -32 4 1 1871.33 1485.28 616.49 o -30 4 1 2752.26 3512.99 636.20 o -28 4 1 68.26 -333.43 449.50 o -26 4 1 4757.45 6644.49 1150.57 o -24 4 1 2119.97 3043.61 484.67 o -22 4 1 3712.68 4908.03 505.05 o -20 4 1 41276.54 41492.65 1542.35 o -18 4 1 89267.27 91812.55 2918.59 o -16 4 1 78279.61 75301.17 2469.33 o -14 4 1 198355.55 222420.81 15052.83 o -12 4 1 236435.45 274197.00 23738.02 o -10 4 1 525181.25 516650.56 13475.15 o -8 4 1 92206.57 93456.84 3409.58 o -6 4 1 72736.88 67867.97 2294.78 o -4 4 1 1398.93 1437.44 156.36 o -2 4 1 127584.44 141015.44 4406.66 o 0 4 1 3559.76 2381.12 199.58 o 2 4 1 67593.16 59719.48 2049.09 o 4 4 1 1432.29 862.60 226.44 o 6 4 1 12636.68 12780.16 496.47 o 8 4 1 578.77 471.08 153.00 o 10 4 1 4320.77 3213.29 1238.75 o 12 4 1 1260.51 1581.65 202.86 o 14 4 1 13304.82 6896.73 948.85 o 16 4 1 22201.99 12618.57 1294.81 o 18 4 1 13047.00 13450.52 875.54 o 20 4 1 31385.73 23130.30 2033.60 o 22 4 1 7412.68 7217.38 537.65 o 24 4 1 21571.72 26104.07 1326.23 o 26 4 1 12082.83 14367.67 889.21 o 28 4 1 11315.11 12377.50 1570.50 o 30 4 1 5268.93 3504.27 1426.94 o 32 4 1 1197.30 341.33 852.18 o 34 4 1 1205.15 1848.35 1966.26 o -33 5 1 253.80 328.16 651.69 o -31 5 1 2.79 -103.71 546.65 o -29 5 1 168.80 -301.89 526.14 o -27 5 1 7249.24 7686.59 727.04 o -25 5 1 3130.04 3789.44 1420.28 o -23 5 1 2071.99 2749.17 488.93 o -21 5 1 3287.64 2412.29 715.59 o -19 5 1 1715.56 1268.45 368.65 o -17 5 1 8963.19 6158.71 979.01 o -15 5 1 4041.94 3852.84 364.84 o -13 5 1 3575.59 4079.72 313.91 o -11 5 1 1124.39 2204.89 608.69 o -9 5 1 8922.46 8880.00 460.66 o -7 5 1 47.53 222.28 236.65 o -5 5 1 17615.11 19582.75 757.49 o -3 5 1 4116.07 4844.85 307.28 o -1 5 1 2043.68 2179.48 212.43 o 1 5 1 3999.39 3313.61 249.45 o 3 5 1 43566.67 42285.25 1525.43 o 5 5 1 9224.35 11435.39 535.09 o 7 5 1 107609.50 117505.38 4947.80 o 9 5 1 111029.90 120910.37 4466.67 o 11 5 1 17173.80 16731.81 1023.19 o 13 5 1 56964.69 57132.47 1935.39 o 15 5 1 70032.48 77873.17 3355.92 o 17 5 1 16198.24 13303.02 950.67 o 19 5 1 10472.77 11256.04 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