#------------------------------------------------------------------------------ #$Date: 2016-05-14 04:13:36 +0300 (Sat, 14 May 2016) $ #$Revision: 182941 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/10/75/2107502.hkl $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/. The original data for this entry # were provided by IUCr Journals, http://journals.iucr.org/. # # The file may be used within the scientific community so long as # proper attribution is given to the journal article from which the # data were obtained. # data_2107502 _cell_angle_alpha 90.000 _cell_angle_beta 101.610 _cell_angle_gamma 90.000 _cell_length_a 8.2988 _cell_length_b 23.5144 _cell_length_c 9.6730 _exptl_crystal_F_000 1052.00 _reflns_d_resolution_high 0.8409 _cod_data_source_file xk5028CCDC1422431sup3.hkl _cod_data_source_block CCDC1422431 _shelx_title ' 13gyte332_DY_complex1_0m in New: P21' _shelx_refln_list_code 4 _shelx_f_calc_maximum 235.31 _shelx_f_squared_multiplier 1.000 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, 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 1 -27 0 815.59 794.74 36.10 o 2 -27 0 20.04 28.07 17.16 o 0 -26 0 109.61 192.93 24.31 o 1 -26 0 865.33 892.33 42.22 o 2 -26 0 438.41 478.68 32.51 o 3 -26 0 956.26 849.16 40.71 o 1 -25 0 188.00 200.70 18.61 o 2 -25 0 459.89 459.08 27.73 o 3 -25 0 667.18 630.85 33.74 o 4 -25 0 765.91 806.96 45.81 o 0 -24 0 2705.63 2837.72 102.12 o 1 -24 0 261.94 270.26 18.76 o 2 -24 0 339.24 336.42 24.29 o 3 -24 0 98.91 102.13 17.53 o 4 -24 0 40.11 32.93 14.57 o 1 -23 0 979.16 971.51 35.24 o 2 -23 0 300.00 303.39 22.57 o 3 -23 0 461.74 427.48 26.55 o 4 -23 0 409.16 410.31 26.00 o 5 -23 0 14.50 23.94 16.69 o 0 -22 0 2596.83 2619.86 110.36 o 1 -22 0 2213.20 2063.15 54.69 o 2 -22 0 3468.15 3379.07 111.64 o 3 -22 0 1178.84 1096.01 56.52 o 4 -22 0 970.59 967.81 40.53 o 5 -22 0 1566.22 1550.66 63.19 o 1 -21 0 2329.16 2230.14 57.56 o 2 -21 0 1382.62 1303.91 48.29 o 3 -21 0 1147.27 1137.44 43.96 o 4 -21 0 1622.84 1486.72 53.48 o 5 -21 0 598.81 600.24 34.38 o 6 -21 0 308.20 382.59 31.26 o 0 -20 0 2063.81 2083.03 90.15 o 1 -20 0 982.76 919.62 29.88 o 2 -20 0 223.66 220.71 15.45 o 3 -20 0 1652.32 1597.30 61.88 o 4 -20 0 908.39 872.13 35.99 o 5 -20 0 1170.08 1205.12 50.77 o 6 -20 0 1181.83 1149.96 72.74 o 1 -19 0 4107.65 4016.84 92.30 o 2 -19 0 374.49 352.77 17.78 o 3 -19 0 1571.19 1568.17 59.70 o 4 -19 0 208.44 185.06 16.51 o 5 -19 0 1005.51 1006.88 44.07 o 6 -19 0 840.07 854.47 48.05 o 7 -19 0 751.06 724.04 47.38 o 0 -18 0 8323.04 8202.29 251.13 o 1 -18 0 639.84 622.98 22.16 o 2 -18 0 3095.60 3140.31 77.93 o 3 -18 0 259.53 257.07 17.90 o 4 -18 0 207.89 207.62 16.72 o 5 -18 0 464.31 473.45 27.82 o 6 -18 0 1710.13 1722.04 64.68 o 7 -18 0 1152.05 1224.29 78.18 o 1 -17 0 1114.95 1120.40 31.89 o 2 -17 0 3647.09 3571.70 82.55 o 3 -17 0 16.21 8.66 10.69 o 4 -17 0 965.35 985.17 37.15 o 5 -17 0 1352.86 1298.93 50.76 o 6 -17 0 753.64 797.76 37.04 o 7 -17 0 53.91 63.24 14.85 o 0 -16 0 1166.80 1312.20 55.11 o 1 -16 0 670.24 624.69 20.99 o 2 -16 0 427.48 412.73 16.65 o 3 -16 0 3718.48 3309.28 95.91 o 4 -16 0 5954.04 5764.13 175.53 o 5 -16 0 433.95 417.61 33.71 o 6 -16 0 376.69 403.72 23.33 o 7 -16 0 25.47 20.06 19.04 o 1 -15 0 9022.55 8764.51 186.89 o 2 -15 0 1568.21 1582.02 40.29 o 3 -15 0 3736.57 3688.10 104.58 o 4 -15 0 3333.85 3257.97 94.33 o 5 -15 0 959.82 960.40 40.67 o 6 -15 0 1951.92 2045.63 70.27 o 7 -15 0 111.01 103.29 22.12 o 8 -15 0 1156.87 1205.59 69.69 o 0 -14 0 3323.34 3073.48 99.17 o 1 -14 0 4165.92 4257.37 94.23 o 2 -14 0 4990.55 4693.28 104.96 o 3 -14 0 194.11 195.01 12.64 o 4 -14 0 305.64 302.30 20.72 o 5 -14 0 712.25 714.94 35.71 o 6 -14 0 1969.09 2040.53 81.42 o 7 -14 0 2171.59 2385.91 113.86 o 8 -14 0 60.32 38.88 23.33 o 1 -13 0 8476.34 8483.27 179.63 o 2 -13 0 2016.62 1997.15 47.56 o 3 -13 0 343.16 339.58 17.02 o 4 -13 0 4817.78 4865.84 133.48 o 5 -13 0 2364.77 2231.24 85.15 o 6 -13 0 1050.99 1018.24 48.23 o 7 -13 0 646.42 668.62 38.52 o 8 -13 0 627.92 571.11 41.70 o 0 -12 0 3169.84 3100.26 98.03 o 1 -12 0 749.45 748.70 21.53 o 2 -12 0 2102.38 2013.24 53.97 o 3 -12 0 5507.10 5518.67 115.20 o 4 -12 0 3938.96 4044.77 91.60 o 5 -12 0 990.29 962.30 36.28 o 6 -12 0 916.75 1010.54 46.90 o 7 -12 0 652.98 647.45 36.15 o 8 -12 0 725.85 791.47 49.17 o 1 -11 0 2562.66 2338.81 50.64 o 2 -11 0 13905.32 13950.04 313.41 o 3 -11 0 6722.39 6898.18 153.41 o 4 -11 0 10822.66 11087.06 304.68 o 5 -11 0 2078.20 2088.69 65.93 o 6 -11 0 1402.13 1419.00 48.37 o 7 -11 0 187.14 225.78 27.17 o 8 -11 0 562.82 594.03 90.85 o 0 -10 0 9833.33 9706.13 257.36 o 1 -10 0 788.52 782.12 18.46 o 2 -10 0 4760.23 4440.46 94.18 o 3 -10 0 1390.98 1406.89 32.91 o 4 -10 0 246.67 267.99 14.81 o 5 -10 0 2788.16 2960.34 88.44 o 6 -10 0 223.43 200.37 19.56 o 7 -10 0 1935.44 2012.97 82.05 o 8 -10 0 637.68 693.06 42.17 o 9 -10 0 517.33 558.37 56.17 o 1 -9 0 15320.77 15078.40 278.47 o 2 -9 0 2288.10 2177.26 48.63 o 3 -9 0 3244.14 3580.74 81.44 o 4 -9 0 145.73 147.41 10.59 o 5 -9 0 2173.48 2233.16 67.96 o 6 -9 0 2323.98 2465.03 74.75 o 7 -9 0 1715.07 1851.36 58.98 o 8 -9 0 1957.49 2119.02 124.62 o 9 -9 0 623.39 610.44 38.67 o 0 -8 0 13724.17 13780.70 360.37 o 1 -8 0 1820.46 1729.39 37.13 o 2 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2950.32 187.85 o 7 -5 0 1190.98 1198.30 98.22 o 8 -5 0 2222.73 2242.51 160.84 o 9 -5 0 192.95 232.26 23.02 o 0 -4 0 29061.88 28587.87 741.52 o 1 -4 0 5811.24 5932.98 140.85 o 2 -4 0 12568.01 13247.18 426.01 o 3 -4 0 3602.39 3636.03 210.56 o 4 -4 0 506.35 569.07 50.34 o 5 -4 0 383.61 381.83 43.59 o 6 -4 0 2829.87 2889.54 184.16 o 7 -4 0 3307.16 2965.05 194.60 o 8 -4 0 314.07 338.86 28.36 o 9 -4 0 977.87 1052.81 63.23 o 1 -3 0 7134.03 7295.55 171.38 o 2 -3 0 24000.37 23911.33 1300.20 o 3 -3 0 2065.38 2046.68 124.00 o 4 -3 0 19988.78 20994.16 1151.03 o 5 -3 0 3262.02 3447.56 208.72 o 6 -3 0 1563.76 1734.22 122.78 o 7 -3 0 1276.33 1219.17 101.29 o 8 -3 0 480.83 484.33 21.75 o 9 -3 0 512.44 586.87 40.52 o 0 -2 0 21363.30 20963.65 691.90 o 1 -2 0 11345.48 12084.31 398.94 o 2 -2 0 31252.23 30484.17 1654.41 o 3 -2 0 4033.51 3554.38 205.04 o 4 -2 0 1012.95 1000.01 72.44 o 5 -2 0 4897.49 4952.19 290.37 o 6 -2 0 2329.71 2533.49 165.13 o 7 -2 0 785.51 812.43 31.59 o 8 -2 0 90.55 86.76 17.46 o 9 -2 0 640.22 662.71 39.80 o 1 -1 0 7363.14 7567.94 413.14 o 2 -1 0 16943.16 17771.28 968.09 o 3 -1 0 5240.88 4904.31 278.09 o 4 -1 0 3627.44 3985.94 233.28 o 5 -1 0 203.43 154.70 31.92 o 6 -1 0 2891.86 3013.18 98.97 o 7 -1 0 1219.10 1260.87 53.53 o 8 -1 0 1024.15 1032.31 53.12 o 9 -1 0 783.13 829.73 48.14 o 1 0 0 3514.52 3550.08 196.44 o 2 0 0 11313.48 12690.79 694.30 o 3 0 0 298.98 399.64 37.45 o 4 0 0 746.46 981.60 72.44 o 5 0 0 945.33 894.65 32.67 o 6 0 0 672.95 779.94 30.83 o 7 0 0 4883.64 5228.75 176.60 o 8 0 0 126.88 185.83 19.13 o 9 0 0 1824.79 1975.92 94.03 o 1 1 0 7159.40 7335.32 279.22 o 2 1 0 17154.43 17798.97 548.35 o 3 1 0 5275.40 5241.66 164.38 o 4 1 0 3631.39 3935.90 125.86 o 5 1 0 208.81 211.77 11.98 o 6 1 0 2802.64 2997.15 85.77 o 7 1 0 1269.96 1397.96 61.03 o 8 1 0 1006.74 1017.64 93.62 o 9 1 0 771.37 823.01 49.90 o 0 2 0 21574.81 21250.04 884.09 o 1 2 0 11430.24 11740.58 290.52 o 2 2 0 31566.35 31634.19 973.70 o 3 2 0 4110.36 3815.07 121.68 o 4 2 0 1105.31 1086.14 39.51 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0 2013.02 2048.29 84.50 o 3 13 0 376.25 343.54 27.06 o 4 13 0 4822.05 4734.83 165.61 o 5 13 0 2385.48 2246.70 89.23 o 6 13 0 972.48 946.11 49.01 o 7 13 0 651.08 671.53 52.21 o 8 13 0 611.34 611.93 51.55 o 0 14 0 3460.14 3341.96 181.59 o 1 14 0 4185.00 4668.61 152.17 o 2 14 0 5115.04 5023.86 185.35 o 3 14 0 200.05 196.13 21.68 o 4 14 0 295.94 310.19 24.26 o 5 14 0 704.05 686.21 37.35 o 6 14 0 1999.57 2091.53 88.71 o 7 14 0 2228.88 2406.39 122.27 o 8 14 0 61.83 81.83 48.50 o 1 15 0 8999.73 9817.33 306.58 o 2 15 0 1529.61 1611.99 70.75 o 3 15 0 3785.85 3923.63 148.94 o 4 15 0 3338.73 3239.86 196.59 o 5 15 0 928.41 917.45 56.80 o 6 15 0 2013.82 2015.36 85.63 o 7 15 0 102.35 83.58 40.82 o 8 15 0 1114.31 1166.80 76.26 o 0 16 0 1135.63 1330.28 119.71 o 1 16 0 638.43 624.36 33.14 o 2 16 0 402.05 408.38 37.80 o 3 16 0 3783.06 3708.53 142.77 o 4 16 0 5890.29 5866.07 216.85 o 5 16 0 478.12 489.33 37.34 o 6 16 0 390.68 441.17 33.49 o 7 16 0 29.26 26.52 25.22 o 1 17 0 1170.21 1305.92 52.75 o 2 17 0 3645.25 3838.20 149.08 o 3 17 0 11.27 21.91 16.00 o 4 17 0 1009.51 1023.39 54.16 o 5 17 0 1428.56 1482.68 72.48 o 6 17 0 728.71 820.87 63.54 o 7 17 0 46.61 17.12 27.02 o 0 18 0 8291.47 6923.98 503.38 o 1 18 0 632.83 630.82 37.92 o 2 18 0 3194.41 3516.05 137.70 o 3 18 0 271.74 319.47 28.85 o 4 18 0 224.82 197.88 26.17 o 5 18 0 440.41 439.70 36.12 o 6 18 0 1675.01 1873.57 137.51 o 7 18 0 1163.44 1313.09 106.82 o 1 19 0 3885.59 3809.62 158.68 o 2 19 0 376.57 361.58 31.19 o 3 19 0 1514.25 1482.82 72.10 o 4 19 0 207.49 181.58 25.79 o 5 19 0 1037.59 1170.62 61.95 o 6 19 0 838.59 918.82 70.27 o 7 19 0 726.55 787.61 79.19 o 0 20 0 2056.31 1873.57 161.45 o 1 20 0 952.96 931.70 50.83 o 2 20 0 195.17 237.66 35.75 o 3 20 0 1657.24 1805.50 83.47 o 4 20 0 867.77 779.41 48.55 o 5 20 0 1150.64 1294.23 68.38 o 6 20 0 1183.37 1294.28 112.03 o 1 21 0 2326.32 2328.58 191.69 o 2 21 0 1403.37 1525.33 97.31 o 3 21 0 1148.39 1248.66 86.29 o 4 21 0 1629.32 1685.05 81.87 o 5 21 0 606.07 644.50 46.05 o 6 21 0 315.98 406.57 48.03 o 0 22 0 2555.92 2200.15 184.78 o 2 22 0 3489.87 3857.02 263.97 o 3 22 0 1154.22 1121.49 82.44 o 4 22 0 966.42 1116.59 63.07 o 5 22 0 1573.06 1738.17 108.65 o 1 23 0 992.34 1075.52 118.48 o 2 23 0 310.13 299.32 42.00 o 3 23 0 479.63 566.60 92.39 o 4 23 0 409.64 378.20 48.48 o 5 23 0 15.81 0.19 33.15 o 0 24 0 2772.25 2798.69 224.68 o 1 24 0 255.80 221.61 54.64 o 2 24 0 365.77 404.27 50.07 o 3 24 0 104.86 118.16 33.42 o 4 24 0 38.71 69.47 29.73 o 1 25 0 185.51 256.60 59.55 o 2 25 0 477.38 550.74 139.97 o 3 25 0 664.12 619.14 61.21 o 4 25 0 788.84 779.56 72.37 o 0 26 0 112.50 194.60 36.22 o 1 26 0 859.67 952.13 109.27 o 2 26 0 433.93 459.80 81.03 o 3 26 0 952.85 928.25 188.46 o 1 27 0 825.65 769.19 96.38 o 2 27 0 18.75 55.25 44.81 o -2 -27 1 176.72 155.80 21.46 o -1 -27 1 391.69 431.84 37.70 o 0 -27 1 506.93 495.33 28.43 o 1 -27 1 874.16 887.95 39.15 o 2 -27 1 823.76 851.61 46.03 o -3 -26 1 343.87 341.79 26.04 o -2 -26 1 1318.48 1283.33 68.42 o -1 -26 1 1908.36 1873.54 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