data_2019701 _cell_angle_alpha 90.000 _cell_angle_beta 90.855 _cell_angle_gamma 90.000 _cell_length_a 7.6347 _cell_length_b 12.3140 _cell_length_c 8.3675 _exptl_crystal_F_000 548.00 _reflns_d_resolution_high 0.8219 _[local]_cod_data_source_file sk3562Isup2.hkl _[local]_cod_data_source_block I _shelx_title ' CUGLYIII-5 IPDS2 -100DEGC' _shelx_refln_list_code 4 _shelx_f_calc_maximum 214.81 _shelx_f_squared_multiplier 1.000 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -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 1 0 0 123.00 145.61 15.10 o 2 0 0 46143.24 46893.32 225.14 o 3 0 0 10993.99 10999.23 109.19 o 4 0 0 14014.10 13559.70 324.83 o 5 0 0 6342.22 6373.10 187.81 o 6 0 0 121.20 119.80 13.16 o 7 0 0 2984.90 2941.79 113.59 o 8 0 0 1074.04 1057.06 21.18 o 9 0 0 597.39 573.90 22.22 o 1 1 0 5574.84 5501.95 51.18 o 2 1 0 3815.65 3730.06 33.16 o 3 1 0 10289.91 10152.42 89.19 o 4 1 0 11960.05 11698.31 62.51 o 5 1 0 1550.81 1552.33 37.46 o 6 1 0 4633.91 4656.76 36.80 o 7 1 0 98.81 93.53 9.93 o 8 1 0 4950.89 4978.14 20.29 o 9 1 0 160.74 146.48 13.56 o 0 2 0 112.50 135.03 15.99 o 1 2 0 1007.60 1000.95 15.52 o 2 2 0 561.56 489.33 12.26 o 3 2 0 693.57 625.22 10.38 o 4 2 0 146.34 126.10 9.44 o 5 2 0 646.73 626.97 11.01 o 6 2 0 23.41 25.05 8.25 o 7 2 0 1602.49 1611.64 26.27 o 8 2 0 31.44 38.11 10.79 o 9 2 0 314.04 322.32 15.38 o 1 3 0 1229.03 1193.11 16.00 o 2 3 0 6264.38 6438.07 92.29 o 3 3 0 12.30 8.60 7.19 o 4 3 0 1707.53 1685.57 17.08 o 5 3 0 297.84 288.01 10.24 o 6 3 0 2823.77 2856.19 35.89 o 7 3 0 36.50 44.09 9.20 o 8 3 0 889.14 890.69 13.22 o 9 3 0 3.56 6.84 10.98 o 0 4 0 15870.41 16184.45 119.87 o 1 4 0 138.04 176.04 9.57 o 2 4 0 2812.73 2555.94 23.44 o 3 4 0 121.10 112.93 8.12 o 4 4 0 840.34 779.97 11.40 o 5 4 0 261.31 258.96 9.53 o 6 4 0 6.90 9.68 10.18 o 7 4 0 543.97 538.55 13.68 o 8 4 0 122.32 109.54 12.70 o 1 5 0 3639.95 3287.52 39.71 o 2 5 0 53.87 88.34 7.87 o 3 5 0 3049.55 2852.44 33.94 o 4 5 0 2415.01 2379.32 24.31 o 5 5 0 3057.04 2959.84 16.69 o 6 5 0 63.03 79.04 10.54 o 7 5 0 80.33 71.84 10.60 o 8 5 0 848.29 867.00 14.65 o 0 6 0 4915.10 4762.14 32.34 o 1 6 0 1315.40 1371.55 22.63 o 2 6 0 163.09 151.63 8.65 o 3 6 0 3433.26 3372.74 52.23 o 4 6 0 255.22 251.92 9.51 o 5 6 0 3340.91 3276.56 23.80 o 6 6 0 269.48 266.16 9.72 o 7 6 0 3857.39 3929.15 30.71 o 8 6 0 0.34 8.03 13.05 o 1 7 0 618.49 553.65 11.65 o 2 7 0 371.11 434.22 11.30 o 3 7 0 1147.83 1019.66 33.26 o 4 7 0 156.90 145.87 9.44 o 5 7 0 159.42 158.27 10.82 o 6 7 0 54.74 61.06 9.53 o 7 7 0 0.10 0.39 13.72 o 8 7 0 270.98 287.24 14.45 o 0 8 0 656.09 630.65 13.69 o 1 8 0 0.07 7.72 7.97 o 2 8 0 553.63 614.66 11.30 o 3 8 0 76.50 69.10 9.87 o 4 8 0 109.42 92.24 10.47 o 5 8 0 9.00 12.91 10.92 o 6 8 0 19.41 22.66 10.73 o 7 8 0 152.89 144.03 12.21 o 1 9 0 2340.31 2425.90 22.09 o 2 9 0 158.40 157.26 11.29 o 3 9 0 1062.68 1039.76 13.00 o 4 9 0 115.40 125.08 10.97 o 5 9 0 918.76 897.19 12.61 o 6 9 0 3.34 -1.64 13.35 o 7 9 0 36.08 29.26 12.55 o 0 10 0 2411.87 2637.03 34.78 o 1 10 0 4.10 10.59 9.07 o 2 10 0 658.59 646.48 12.20 o 3 10 0 1578.80 1577.23 18.32 o 4 10 0 294.23 313.21 12.05 o 5 10 0 2302.11 2367.38 34.56 o 6 10 0 47.97 57.78 14.50 o 1 11 0 3442.17 3559.64 42.70 o 2 11 0 544.41 520.28 10.80 o 3 11 0 3442.88 3383.35 34.49 o 4 11 0 1326.78 1324.15 14.06 o 5 11 0 867.59 844.47 20.15 o 6 11 0 1587.32 1631.17 42.45 o 0 12 0 10448.17 10612.48 50.01 o 1 12 0 136.99 151.89 13.30 o 2 12 0 3322.37 3296.94 20.25 o 3 12 0 1549.27 1482.51 20.85 o 4 12 0 1970.25 1877.33 22.90 o 5 12 0 792.29 759.87 17.17 o 1 13 0 36.92 41.45 12.47 o 2 13 0 18.35 24.88 13.75 o 3 13 0 2.69 0.22 14.18 o 4 13 0 1570.06 1555.62 42.19 o 0 14 0 35.31 47.17 20.47 o 1 14 0 43.44 56.72 17.05 o 2 14 0 94.92 87.77 13.41 o 3 14 0 66.02 70.57 11.90 o -9 1 1 19.48 22.72 13.45 o -8 1 1 147.21 157.73 11.05 o -7 1 1 4.44 29.77 10.59 o -6 1 1 175.67 179.41 8.82 o -5 1 1 1586.19 1498.61 21.44 o -4 1 1 9.13 22.72 7.73 o -3 1 1 5507.77 4978.56 36.75 o -2 1 1 195.38 194.65 9.97 o -1 1 1 7168.08 7498.52 106.26 o 0 1 1 3840.77 4029.16 43.38 o 1 1 1 4598.73 5105.55 87.38 o 2 1 1 251.99 282.58 11.16 o 3 1 1 1106.39 1235.68 15.47 o 4 1 1 3111.34 3007.46 48.47 o 5 1 1 575.42 574.03 11.30 o 6 1 1 29.35 36.97 9.13 o 7 1 1 964.52 976.24 18.06 o 8 1 1 182.62 187.96 11.70 o 9 1 1 743.77 742.21 19.10 o -9 2 1 985.56 1004.90 25.02 o -8 2 1 2031.00 2016.58 15.14 o -7 2 1 2867.18 2867.58 66.22 o -6 2 1 2031.63 1971.49 26.24 o -5 2 1 1221.28 1129.86 31.96 o -4 2 1 5459.26 5154.08 24.81 o -3 2 1 471.05 515.06 9.72 o -2 2 1 635.31 715.42 24.55 o -1 2 1 2761.23 2982.94 129.52 o 0 2 1 531.58 631.93 16.11 o 1 2 1 13001.47 13227.54 169.24 o 2 2 1 658.83 648.05 11.62 o 3 2 1 9996.28 9113.07 185.89 o 4 2 1 64.58 112.20 40.65 o 5 2 1 2266.98 2130.07 41.92 o 6 2 1 693.24 707.20 18.00 o 7 2 1 2601.73 2634.82 30.35 o 8 2 1 866.65 889.16 13.90 o 9 2 1 343.55 376.05 15.74 o -9 3 1 149.73 152.03 12.22 o -8 3 1 1054.21 1089.90 15.49 o -7 3 1 1298.13 1332.41 12.27 o -6 3 1 62.03 69.77 8.48 o -5 3 1 2153.85 2056.57 20.21 o -4 3 1 326.56 364.37 14.93 o -3 3 1 14596.43 13952.13 152.44 o -2 3 1 1414.42 1389.44 14.22 o -1 3 1 14751.53 14662.95 219.29 o 0 3 1 13544.31 13584.36 185.79 o 1 3 1 2691.34 2822.65 56.22 o 2 3 1 1585.98 1522.26 14.74 o 3 3 1 63.05 281.04 67.32 o 4 3 1 8825.27 8552.75 88.63 o 5 3 1 731.57 746.51 11.74 o 6 3 1 501.36 486.24 10.70 o 7 3 1 764.80 786.27 13.03 o 8 3 1 278.56 281.48 12.78 o 9 3 1 132.95 129.64 12.98 o -8 4 1 215.85 217.37 11.82 o -7 4 1 77.48 87.52 11.19 o -6 4 1 989.28 985.99 11.70 o -5 4 1 47.41 54.06 8.93 o -4 4 1 8679.01 8240.97 80.92 o -3 4 1 40.30 39.58 8.76 o -2 4 1 14.86 59.28 8.61 o -1 4 1 1951.06 1773.40 239.95 o 0 4 1 11766.40 11852.47 225.75 o 1 4 1 288.46 296.03 10.80 o 2 4 1 1426.80 1408.82 18.20 o 3 4 1 830.29 728.85 10.91 o 4 4 1 300.99 293.01 13.47 o 5 4 1 756.08 742.06 11.78 o 6 4 1 96.88 92.67 9.74 o 7 4 1 259.09 261.37 13.04 o 8 4 1 2002.75 2007.59 21.53 o -8 5 1 979.98 976.11 13.76 o -7 5 1 4.72 14.94 10.60 o -6 5 1 1996.09 2019.52 41.55 o -5 5 1 431.49 424.85 10.01 o -4 5 1 3602.71 3589.83 18.47 o -3 5 1 13.44 16.46 7.44 o -2 5 1 3414.39 3541.53 60.93 o -1 5 1 161.57 207.61 9.51 o 0 5 1 715.74 714.63 11.64 o 1 5 1 4.54 10.87 8.59 o 2 5 1 2218.23 2368.57 25.59 o 3 5 1 172.16 188.59 9.70 o 4 5 1 5453.53 5412.20 29.99 o 5 5 1 294.20 280.66 11.73 o 6 5 1 1802.80 1830.44 23.85 o 7 5 1 297.16 314.18 11.31 o 8 5 1 1392.08 1390.83 32.34 o -8 6 1 50.69 53.56 13.38 o -7 6 1 183.56 183.97 11.15 o -6 6 1 352.79 356.37 12.62 o -5 6 1 290.28 293.57 10.65 o -4 6 1 54.69 55.04 8.86 o -3 6 1 697.54 680.32 10.41 o -2 6 1 223.94 257.51 17.76 o -1 6 1 651.33 639.59 11.08 o 0 6 1 574.35 614.89 10.92 o 1 6 1 550.16 572.92 11.72 o 2 6 1 138.19 154.33 8.62 o 3 6 1 456.92 458.64 10.65 o 4 6 1 121.59 119.82 9.13 o 5 6 1 326.24 307.93 12.03 o 6 6 1 173.62 179.45 10.25 o 7 6 1 10.27 14.45 12.29 o 8 6 1 168.41 166.71 13.93 o -8 7 1 1215.79 1233.68 21.30 o -7 7 1 140.31 157.90 12.69 o -6 7 1 2155.69 2129.06 21.55 o -5 7 1 49.64 54.80 10.57 o -4 7 1 539.55 513.16 10.83 o -3 7 1 2886.63 2814.03 19.82 o -2 7 1 508.87 597.85 11.90 o -1 7 1 4199.31 4282.39 43.55 o 0 7 1 215.23 209.32 9.44 o 1 7 1 1037.28 1147.75 22.44 o 2 7 1 4477.17 4475.98 31.60 o 3 7 1 17.77 56.45 8.76 o 4 7 1 5975.61 5796.21 77.97 o 5 7 1 351.43 341.10 11.25 o 6 7 1 3842.76 3845.17 24.59 o 7 7 1 498.52 493.32 13.41 o 8 7 1 1609.52 1619.72 20.89 o -7 8 1 97.02 101.04 12.92 o -6 8 1 1623.65 1603.63 13.63 o -5 8 1 24.18 31.55 10.89 o -4 8 1 8063.17 7883.72 107.35 o -3 8 1 78.84 110.23 13.16 o -2 8 1 5520.32 5565.42 69.37 o -1 8 1 1770.30 1823.45 29.52 o 0 8 1 13349.59 14300.07 101.91 o 1 8 1 1797.26 1773.53 15.28 o 2 8 1 6491.42 6609.52 55.64 o 3 8 1 1992.70 1931.27 15.57 o 4 8 1 1921.22 1820.86 17.26 o 5 8 1 956.46 955.36 16.81 o 6 8 1 17.38 21.81 13.38 o 7 8 1 334.94 333.79 12.62 o -7 9 1 383.47 384.00 14.69 o -6 9 1 489.23 498.99 13.48 o -5 9 1 1266.34 1297.27 18.50 o -4 9 1 747.10 786.75 26.90 o -3 9 1 2119.16 2107.18 35.30 o -2 9 1 7.40 34.24 9.09 o -1 9 1 1673.90 1719.62 27.23 o 0 9 1 3951.39 4068.49 77.15 o 1 9 1 849.79 921.80 17.27 o 2 9 1 1238.43 1234.21 12.23 o 3 9 1 198.14 196.61 10.15 o 4 9 1 5335.56 5423.25 40.59 o 5 9 1 215.75 220.10 15.50 o 6 9 1 707.44 710.77 12.91 o 7 9 1 466.69 481.27 17.16 o -6 10 1 51.45 67.07 12.81 o -5 10 1 199.98 197.22 12.65 o -4 10 1 653.51 677.74 15.18 o -3 10 1 166.62 153.42 10.09 o -2 10 1 15.83 18.53 10.38 o -1 10 1 5.53 12.17 10.32 o 0 10 1 31.38 37.45 9.48 o 1 10 1 344.62 345.25 11.10 o 2 10 1 512.56 501.48 12.66 o 3 10 1 715.43 745.13 13.73 o 4 10 1 180.03 185.41 9.98 o 5 10 1 455.37 483.06 13.59 o 6 10 1 58.66 63.90 14.56 o -6 11 1 277.63 286.37 18.61 o -5 11 1 59.00 60.31 12.53 o -4 11 1 0.10 14.15 11.49 o -3 11 1 572.07 560.36 11.83 o -2 11 1 2.20 10.21 12.01 o -1 11 1 1203.53 1242.67 13.44 o 0 11 1 274.80 287.26 12.99 o 1 11 1 1343.24 1376.98 14.58 o 2 11 1 102.07 114.50 11.08 o 3 11 1 1124.17 1123.41 14.01 o 4 11 1 35.97 50.57 11.96 o 5 11 1 90.88 81.53 13.19 o 6 11 1 954.60 989.83 28.46 o -5 12 1 33.64 46.71 13.60 o -4 12 1 364.29 373.82 13.38 o -3 12 1 165.65 185.65 11.34 o -2 12 1 1061.91 1092.81 15.04 o -1 12 1 503.19 535.80 11.42 o 0 12 1 47.68 63.06 12.92 o 1 12 1 814.55 845.73 14.75 o 2 12 1 135.09 151.68 12.25 o 3 12 1 270.47 279.65 10.32 o 4 12 1 12.96 20.18 14.12 o 5 12 1 14.40 19.81 12.49 o -4 13 1 47.39 47.07 12.21 o -3 13 1 2147.73 2100.25 38.58 o -2 13 1 458.76 461.13 14.94 o -1 13 1 2031.99 2158.25 31.51 o 0 13 1 1193.51 1242.67 28.89 o 1 13 1 1586.33 1682.33 30.11 o 2 13 1 774.63 774.31 13.38 o 3 13 1 4.52 7.40 14.56 o 4 13 1 923.70 927.98 14.70 o -3 14 1 70.97 82.85 15.82 o -2 14 1 94.50 100.44 13.56 o -1 14 1 427.09 436.21 18.15 o 0 14 1 126.08 134.34 13.53 o 1 14 1 958.20 978.61 24.57 o 2 14 1 63.33 59.31 15.01 o 3 14 1 2253.58 2323.31 27.89 o -9 0 2 5.86 19.95 17.98 o -8 0 2 380.96 395.18 17.05 o -7 0 2 358.74 337.35 17.90 o -6 0 2 413.22 731.41 297.50 o -5 0 2 1288.26 1218.70 46.68 o -4 0 2 17796.13 17843.67 60.85 o -3 0 2 950.48 735.74 35.46 o -2 0 2 13776.15 12738.93 96.76 o -1 0 2 3914.34 3711.68 151.14 o 0 0 2 21267.54 22449.96 556.81 o 1 0 2 7394.52 7180.82 115.41 o 2 0 2 7974.08 7596.14 165.93 o 3 0 2 4724.22 4500.86 139.49 o 4 0 2 1400.79 1300.07 37.83 o 5 0 2 1967.80 1981.78 61.04 o 6 0 2 71.07 77.84 11.60 o 7 0 2 78.78 65.15 12.80 o 8 0 2 1765.25 1854.24 55.94 o 9 0 2 226.54 214.94 22.80 o -9 1 2 497.99 473.31 14.66 o -8 1 2 844.63 865.63 12.99 o -7 1 2 2780.18 2830.82 33.16 o -6 1 2 869.77 889.11 20.96 o -5 1 2 598.85 576.76 28.72 o -4 1 2 397.63 413.00 37.85 o -3 1 2 160.87 130.69 8.99 o -2 1 2 15.67 25.14 6.75 o -1 1 2 2.45 14.01 10.01 o 0 1 2 9478.91 9246.00 148.93 o 1 1 2 2.44 9.70 11.68 o 2 1 2 246.54 182.09 9.95 o 3 1 2 20.43 90.61 16.55 o 4 1 2 3804.91 3762.70 56.09 o 5 1 2 261.10 248.26 10.33 o 6 1 2 1396.97 1438.54 20.03 o 7 1 2 1500.07 1542.78 30.40 o 8 1 2 757.42 737.06 12.92 o 9 1 2 263.41 261.87 13.33 o -9 2 2 421.22 410.24 20.16 o -8 2 2 311.77 310.32 11.70 o -7 2 2 751.71 759.38 12.55 o -6 2 2 166.02 161.76 10.26 o -5 2 2 1176.31 1158.40 20.22 o -4 2 2 995.50 900.52 21.71 o -3 2 2 56.84 83.54 8.80 o -2 2 2 339.38 405.55 13.99 o -1 2 2 81.26 114.91 10.56 o 0 2 2 745.97 684.52 17.93 o 1 2 2 827.71 856.52 22.48 o 2 2 2 1478.61 1443.75 14.78 o 3 2 2 1981.29 1908.00 32.52 o 4 2 2 1831.81 1811.54 20.04 o 5 2 2 25.28 23.03 9.00 o 6 2 2 281.47 302.45 11.13 o 7 2 2 87.50 93.76 11.51 o 8 2 2 152.40 158.60 10.91 o -8 3 2 137.19 148.63 11.60 o -7 3 2 406.89 407.06 12.11 o -6 3 2 833.65 827.58 11.93 o -5 3 2 222.81 222.72 9.24 o -4 3 2 103.11 121.94 11.27 o -3 3 2 1601.80 1557.93 17.04 o -2 3 2 485.11 566.51 11.18 o -1 3 2 2534.62 2621.60 50.21 o 0 3 2 2.36 9.57 9.20 o 1 3 2 6008.73 5992.38 111.28 o 2 3 2 2715.32 2655.89 36.24 o 3 3 2 985.55 915.75 12.03 o 4 3 2 380.62 392.00 8.71 o 5 3 2 632.26 600.57 10.16 o 6 3 2 543.00 581.20 17.83 o 7 3 2 295.44 292.57 10.99 o 8 3 2 851.10 843.73 14.54 o -8 4 2 587.53 580.62 12.88 o -7 4 2 171.32 179.96 11.63 o -6 4 2 1281.24 1293.73 15.81 o -5 4 2 1782.43 1715.20 15.82 o -4 4 2 5634.49 5614.96 38.45 o -3 4 2 3191.34 3147.77 39.53 o -2 4 2 3047.97 2812.64 40.76 o -1 4 2 3865.07 3911.17 24.06 o 0 4 2 1.35 13.09 9.09 o 1 4 2 3233.21 3213.93 62.26 o 2 4 2 1326.66 1537.34 17.43 o 3 4 2 996.08 960.77 12.72 o 4 4 2 2424.75 2386.36 35.15 o 5 4 2 81.54 86.54 9.47 o 6 4 2 485.38 503.27 10.93 o 7 4 2 312.46 312.17 11.17 o 8 4 2 928.61 959.99 13.07 o -8 5 2 163.60 167.36 12.22 o -7 5 2 2498.41 2542.79 25.50 o -6 5 2 204.71 201.41 10.06 o -5 5 2 3582.44 3449.06 17.83 o -4 5 2 3482.87 3264.23 39.89 o -3 5 2 2580.85 2361.34 30.70 o -2 5 2 4800.48 4712.50 56.10 o -1 5 2 454.75 451.36 16.31 o 0 5 2 23161.79 24647.50 223.34 o 1 5 2 2307.92 2327.18 42.66 o 2 5 2 1666.11 1605.90 17.19 o 3 5 2 280.75 257.88 10.38 o 4 5 2 2836.71 2714.24 46.54 o 5 5 2 1201.17 1206.12 26.00 o 6 5 2 322.16 294.35 10.74 o 7 5 2 2052.44 2096.26 16.13 o 8 5 2 9.65 29.60 13.11 o -8 6 2 950.23 937.84 20.48 o -7 6 2 870.90 886.07 14.07 o -6 6 2 388.84 398.27 11.60 o -5 6 2 818.28 802.04 11.45 o -4 6 2 2827.82 2733.69 16.28 o -3 6 2 646.63 809.75 38.03 o -2 6 2 2100.96 2092.71 40.94 o -1 6 2 2391.62 2485.63 33.26 o 0 6 2 0.47 42.06 26.07 o 1 6 2 11493.80 11436.69 217.62 o 2 6 2 1448.87 1499.36 14.10 o 3 6 2 14311.55 14269.25 127.02 o 4 6 2 5389.24 5229.26 53.30 o 5 6 2 3780.82 3789.35 37.59 o 6 6 2 1920.67 1880.97 14.62 o 7 6 2 940.18 946.68 14.24 o 8 6 2 1394.79 1373.76 15.71 o -8 7 2 1.72 0.55 14.18 o -7 7 2 1180.75 1160.61 15.89 o -6 7 2 305.97 324.52 11.26 o -5 7 2 1280.86 1227.86 16.22 o -4 7 2 2607.48 2585.74 32.27 o -3 7 2 1794.52 1761.66 24.57 o -2 7 2 383.34 366.38 11.12 o -1 7 2 903.58 849.20 11.32 o 0 7 2 3198.81 3298.80 40.93 o 1 7 2 39.34 57.35 10.30 o 2 7 2 30.48 43.04 9.45 o 3 7 2 71.20 96.56 11.05 o 4 7 2 613.53 576.61 13.74 o 5 7 2 493.13 499.52 11.54 o 6 7 2 12.20 15.14 10.67 o 7 7 2 1651.93 1678.87 22.81 o -7 8 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