data_2240074 _cell_angle_alpha 90.000 _cell_angle_beta 106.250 _cell_angle_gamma 90.000 _cell_length_a 9.8770 _cell_length_b 4.6915 _cell_length_c 32.6030 _exptl_crystal_F_000 640.00 _reflns_d_resolution_high 0.8022 _cod_data_source_file hb7289Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' DLMETA05' _shelx_refln_list_code 4 _shelx_f_calc_maximum 228.74 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _space_group_symop_operation_xyz 'x, y, z' '-x+1/2, y, -z' 'x+1/2, y+1/2, z+1/2' '-x+1, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -y, z' '-x+1/2, -y+1/2, -z+1/2' '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 2 0 0 2237.10 2671.03 77.92 o 4 0 0 7744.74 9001.75 260.85 o 6 0 0 178.74 261.01 10.30 o 8 0 0 1.38 6.88 3.16 o 10 0 0 978.70 906.11 19.63 o 1 1 0 16703.71 15783.41 234.69 o 3 1 0 312.41 372.37 11.41 o 5 1 0 359.34 401.33 7.99 o 7 1 0 475.62 435.55 6.61 o 9 1 0 1817.90 1668.92 24.31 o 11 1 0 798.31 740.05 20.47 o 0 2 0 17401.36 18601.07 390.03 o 2 2 0 1539.91 1619.81 46.65 o 4 2 0 5992.57 6065.03 90.19 o 6 2 0 7.16 25.31 3.96 o 8 2 0 51.63 47.91 2.77 o 10 2 0 110.35 101.46 3.49 o 1 3 0 5.21 40.88 2.84 o 3 3 0 263.89 247.14 3.93 o 5 3 0 4.68 5.36 1.47 o 7 3 0 62.36 72.78 3.15 o 9 3 0 182.43 165.29 4.96 o 0 4 0 1563.87 1403.28 56.69 o 2 4 0 892.56 917.07 12.31 o 4 4 0 0.48 39.24 4.27 o 6 4 0 128.18 155.47 3.90 o 8 4 0 6.61 5.28 3.25 o 1 5 0 495.90 503.04 7.81 o 3 5 0 149.55 165.95 7.44 o 5 5 0 372.30 376.37 8.01 o -10 1 1 669.08 658.82 8.81 o -8 1 1 637.07 603.78 7.85 o -6 1 1 4.21 21.81 3.45 o -4 1 1 671.68 744.16 13.39 o -2 1 1 5227.97 5380.48 82.29 o 0 1 1 1459.68 1418.57 30.96 o 2 1 1 1488.02 1559.97 30.15 o 4 1 1 4554.10 5004.18 85.40 o 6 1 1 215.46 234.16 8.76 o 8 1 1 61.18 76.41 2.85 o 10 1 1 19.30 27.06 2.34 o -11 2 1 80.37 96.85 4.05 o -9 2 1 1594.52 1612.88 21.28 o -7 2 1 656.65 689.60 9.03 o -5 2 1 508.16 590.13 9.67 o -3 2 1 1509.59 1545.64 23.44 o -1 2 1 77.67 72.06 3.04 o 1 2 1 2250.38 2274.60 34.15 o 3 2 1 6102.26 6095.79 90.52 o 5 2 1 20.86 52.47 3.88 o 7 2 1 1478.73 1400.41 18.36 o 9 2 1 205.93 247.27 5.07 o -10 3 1 418.20 445.33 12.01 o -8 3 1 170.49 203.10 5.10 o -6 3 1 481.57 559.65 9.46 o -4 3 1 276.63 301.11 4.73 o -2 3 1 3265.92 3281.92 49.22 o 0 3 1 1378.59 1355.59 24.31 o 2 3 1 1473.69 1471.86 26.36 o 4 3 1 2368.55 2331.55 23.64 o 6 3 1 1.31 14.48 3.17 o 8 3 1 822.47 834.66 13.22 o -7 4 1 32.64 77.96 3.93 o -5 4 1 710.65 730.99 10.32 o -3 4 1 721.66 741.19 9.50 o -1 4 1 414.97 433.48 6.61 o 1 4 1 58.81 114.26 4.43 o 3 4 1 244.85 267.93 4.85 o 5 4 1 373.18 380.83 6.25 o 7 4 1 1337.42 1305.84 30.63 o -4 5 1 242.51 276.47 6.73 o -2 5 1 84.61 100.08 3.44 o 0 5 1 19.01 39.24 2.69 o 2 5 1 419.88 422.98 6.88 o 4 5 1 2.55 17.83 3.57 o -10 0 2 1081.19 983.46 36.49 o -8 0 2 76.73 133.95 5.46 o -6 0 2 10053.91 10597.16 307.21 o -4 0 2 2908.84 3303.61 69.92 o -2 0 2 3216.59 3472.30 73.74 o 2 0 2 1266.57 1640.34 48.11 o 4 0 2 8221.09 8413.31 243.86 o 6 0 2 2036.19 2101.22 62.53 o 8 0 2 116.62 116.14 6.04 o 10 0 2 78.30 72.57 5.37 o -11 1 2 7.95 29.62 6.88 o -9 1 2 0.23 11.07 2.13 o -7 1 2 184.67 188.70 5.07 o -5 1 2 6.45 56.11 5.21 o -1 1 2 4.62 29.92 3.12 o 1 1 2 10.55 66.77 2.90 o 3 1 2 5192.07 5343.89 112.07 o 5 1 2 3504.32 3792.45 107.99 o 7 1 2 1512.47 1500.60 20.37 o 9 1 2 776.98 767.31 9.85 o 11 1 2 104.45 113.92 5.82 o -10 2 2 102.00 106.00 3.45 o -8 2 2 206.29 197.68 4.35 o -6 2 2 1350.37 1358.15 16.40 o -4 2 2 111.35 159.53 5.14 o -2 2 2 2639.00 2628.91 54.65 o 2 2 2 930.48 992.82 25.39 o 4 2 2 141.54 177.73 5.52 o 6 2 2 34.64 36.09 1.97 o 8 2 2 12.97 23.27 2.26 o 10 2 2 6.41 4.67 2.43 o -9 3 2 465.35 440.55 17.44 o -7 3 2 83.78 91.16 3.33 o -5 3 2 27.54 39.82 2.22 o -3 3 2 286.88 297.64 4.44 o -1 3 2 403.07 403.11 13.42 o 1 3 2 842.13 831.54 27.51 o 3 3 2 110.06 104.92 4.11 o 5 3 2 2.93 1.48 1.59 o 7 3 2 9.43 12.33 2.23 o 9 3 2 142.91 142.74 4.73 o -8 4 2 60.31 72.62 4.04 o -6 4 2 165.00 189.51 7.31 o -4 4 2 194.60 195.58 3.81 o -2 4 2 73.46 114.18 4.30 o 0 4 2 198.61 212.91 6.64 o 2 4 2 765.02 805.62 10.99 o 4 4 2 1627.83 1598.71 20.59 o 6 4 2 342.18 334.24 5.82 o 8 4 2 15.98 26.24 4.46 o -5 5 2 370.10 380.67 6.63 o -3 5 2 726.10 714.97 10.32 o -1 5 2 22.75 105.61 10.83 o 1 5 2 295.74 343.89 7.27 o 3 5 2 24.34 44.08 2.81 o 5 5 2 141.05 157.60 4.24 o -10 1 3 141.60 144.21 4.04 o -8 1 3 1077.36 1019.07 12.32 o -6 1 3 4076.54 4326.60 94.90 o -4 1 3 1.98 20.56 3.82 o -2 1 3 1342.87 1423.33 32.75 o 0 1 3 925.26 910.99 49.16 o 2 1 3 2061.76 1960.17 29.37 o 4 1 3 4906.15 5518.82 94.09 o 6 1 3 23.62 29.94 2.75 o 8 1 3 963.62 972.55 11.90 o 10 1 3 349.53 340.74 7.41 o -11 2 3 112.77 117.65 3.75 o -9 2 3 887.12 923.68 12.89 o -7 2 3 144.23 174.13 3.93 o -5 2 3 3498.43 3628.23 54.31 o -3 2 3 4024.95 3990.60 59.52 o -1 2 3 3421.64 3601.24 97.23 o 1 2 3 4469.34 4164.71 72.31 o 3 2 3 2189.50 2220.74 33.37 o 5 2 3 4157.42 4217.73 84.01 o 7 2 3 278.69 305.53 5.38 o 9 2 3 261.96 260.16 5.28 o -10 3 3 1391.70 1393.19 31.38 o -8 3 3 588.40 565.43 9.36 o -6 3 3 2533.71 2314.28 27.47 o -4 3 3 1042.24 1017.91 10.75 o 0 3 3 55.60 52.92 3.82 o 2 3 3 406.43 452.33 9.08 o 4 3 3 4322.54 4247.35 49.57 o 6 3 3 28.54 50.10 3.14 o 8 3 3 1083.98 1111.38 20.81 o -7 4 3 470.47 438.09 9.28 o -5 4 3 323.89 307.01 5.75 o -3 4 3 167.74 173.71 3.89 o -1 4 3 410.70 439.16 6.65 o 1 4 3 2830.70 2706.94 30.56 o 3 4 3 2559.42 2481.54 28.86 o 5 4 3 757.26 780.05 10.89 o 7 4 3 60.54 95.60 10.07 o -6 5 3 60.49 52.15 3.24 o -4 5 3 963.14 990.07 13.66 o -2 5 3 2.39 8.95 2.30 o 0 5 3 249.10 253.31 5.62 o 2 5 3 373.60 385.56 6.46 o 4 5 3 191.43 203.14 5.00 o -10 0 4 268.72 251.74 11.34 o -8 0 4 3893.65 3826.04 79.38 o -6 0 4 3155.92 3425.33 126.89 o -4 0 4 169.90 228.79 5.76 o -2 0 4 28370.15 29528.58 621.31 o 0 0 4 40.70 88.84 2.63 o 2 0 4 162.32 215.93 5.06 o 4 0 4 3328.22 3666.98 107.03 o 6 0 4 535.67 540.61 17.97 o 8 0 4 7980.16 7544.52 105.03 o 10 0 4 207.74 225.84 11.40 o -11 1 4 6.15 6.72 2.49 o -9 1 4 6.02 25.42 3.04 o -7 1 4 17.03 40.29 2.40 o -5 1 4 4701.00 4922.02 84.07 o -3 1 4 9602.84 10579.94 156.84 o -1 1 4 52321.30 51270.41 1864.99 o 1 1 4 16080.88 15316.24 264.44 o 3 1 4 12090.09 13034.74 221.13 o 5 1 4 1389.96 1435.53 25.18 o 7 1 4 503.75 431.56 8.84 o 9 1 4 498.22 460.03 7.37 o 11 1 4 377.90 367.17 8.74 o -10 2 4 0.77 12.09 2.37 o -8 2 4 475.86 442.33 6.94 o -6 2 4 61.76 66.90 2.92 o -4 2 4 1.05 2.98 1.67 o -2 2 4 343.82 379.02 7.21 o 0 2 4 670.21 744.54 13.67 o 2 2 4 675.08 695.83 13.29 o 4 2 4 19.10 21.67 1.60 o 6 2 4 471.71 471.78 11.78 o 8 2 4 476.97 414.13 6.79 o 10 2 4 9.52 14.99 2.59 o -9 3 4 31.52 49.77 3.21 o -7 3 4 373.81 383.95 5.87 o -5 3 4 359.82 359.63 4.55 o -3 3 4 58.97 75.52 2.18 o -1 3 4 1158.23 1348.35 28.82 o 1 3 4 176.95 210.71 7.61 o 3 3 4 539.18 505.10 8.84 o 5 3 4 187.88 188.62 3.53 o 7 3 4 54.93 92.53 3.82 o 9 3 4 0.08 3.48 2.82 o -8 4 4 219.20 214.95 5.91 o -6 4 4 930.44 874.85 14.95 o -4 4 4 5.82 24.19 2.48 o -2 4 4 924.87 825.16 11.23 o 0 4 4 90.63 120.71 2.97 o 2 4 4 63.77 75.35 3.79 o 4 4 4 6.19 12.99 3.76 o 6 4 4 631.69 639.39 10.98 o 8 4 4 462.57 458.90 18.80 o -5 5 4 174.13 221.68 6.69 o -3 5 4 0.29 23.00 2.75 o -1 5 4 2185.70 2111.21 26.95 o 1 5 4 897.36 908.07 12.56 o 3 5 4 0.84 15.47 2.70 o 5 5 4 207.13 240.52 6.46 o -10 1 5 91.27 93.68 3.51 o -8 1 5 1.56 13.40 2.09 o -6 1 5 1052.45 1206.37 31.43 o -4 1 5 3611.64 3969.76 59.11 o -2 1 5 13059.24 12870.43 241.68 o 0 1 5 1525.76 1500.86 31.41 o 2 1 5 439.50 443.65 7.03 o 4 1 5 235.47 274.84 5.72 o 6 1 5 913.50 944.39 19.03 o 8 1 5 369.91 338.96 5.83 o 10 1 5 44.79 45.33 3.23 o -11 2 5 279.52 338.99 10.31 o -9 2 5 268.11 296.16 5.50 o -7 2 5 37.25 88.79 7.49 o -5 2 5 870.21 889.55 14.68 o -3 2 5 50.48 69.36 4.01 o -1 2 5 11248.07 11017.51 244.09 o 1 2 5 452.43 425.29 8.21 o 3 2 5 2722.63 2797.79 44.04 o 5 2 5 12.78 14.62 2.28 o 7 2 5 276.36 313.84 5.52 o 9 2 5 359.47 342.83 7.44 o -10 3 5 746.51 785.41 13.30 o -8 3 5 154.51 192.08 5.39 o -6 3 5 72.92 120.13 4.47 o -4 3 5 559.16 609.31 6.83 o -2 3 5 3378.91 3332.26 74.56 o 0 3 5 20.72 28.90 2.38 o 2 3 5 2165.37 2062.77 36.52 o 4 3 5 37.82 44.67 4.82 o 6 3 5 750.65 676.04 9.81 o 8 3 5 516.43 484.98 11.41 o -7 4 5 135.53 225.38 18.55 o -5 4 5 244.59 266.45 5.01 o -3 4 5 315.45 285.96 4.65 o -1 4 5 1518.66 1515.02 19.47 o 1 4 5 328.52 373.27 12.89 o 3 4 5 2408.64 2408.93 26.09 o 5 4 5 0.10 9.35 2.25 o 7 4 5 14.98 33.25 4.06 o -6 5 5 10.06 16.37 2.66 o -4 5 5 503.06 508.36 13.14 o -2 5 5 82.87 128.52 5.62 o 0 5 5 379.10 408.61 6.68 o 2 5 5 212.30 241.65 4.88 o 4 5 5 37.30 58.13 3.55 o -12 0 6 147.61 170.98 7.29 o -10 0 6 176.74 175.38 8.85 o -8 0 6 187.89 255.45 16.91 o -6 0 6 596.90 713.97 16.14 o -4 0 6 1875.63 1725.22 36.78 o -2 0 6 3483.06 3704.38 102.61 o 0 0 6 475.88 452.68 29.01 o 2 0 6 5241.09 5414.43 114.01 o 4 0 6 1928.58 2016.38 59.51 o 6 0 6 2249.55 2290.17 68.06 o 8 0 6 171.59 188.78 5.71 o 10 0 6 1827.52 1576.56 49.21 o -11 1 6 157.64 159.32 4.35 o -9 1 6 1086.30 1018.10 12.42 o -7 1 6 61.41 150.04 3.83 o -5 1 6 6464.19 6910.62 102.72 o -3 1 6 5974.17 6280.84 93.19 o -1 1 6 8436.35 8030.20 206.38 o 1 1 6 0.80 11.30 2.30 o 3 1 6 2.18 -2.02 2.24 o 5 1 6 1196.62 1249.01 24.09 o 7 1 6 56.09 47.07 3.05 o 9 1 6 40.69 51.67 3.43 o -10 2 6 4.10 3.73 2.28 o -8 2 6 24.76 30.96 2.14 o -6 2 6 751.35 764.55 9.66 o -4 2 6 41.93 54.65 2.33 o -2 2 6 133.09 167.71 6.41 o 0 2 6 726.46 814.75 58.01 o 2 2 6 103.47 123.72 3.63 o 4 2 6 94.34 112.46 3.72 o 6 2 6 1726.68 1719.29 20.59 o 8 2 6 10.90 20.50 2.30 o 10 2 6 55.58 54.85 3.84 o -9 3 6 1.94 4.57 2.33 o -7 3 6 19.03 41.50 2.24 o -5 3 6 721.82 707.79 7.85 o -3 3 6 100.64 117.25 2.63 o -1 3 6 939.84 944.05 17.40 o 1 3 6 901.70 809.44 24.46 o 3 3 6 216.14 226.69 6.43 o 5 3 6 24.07 30.58 1.97 o 7 3 6 33.74 43.95 3.02 o 9 3 6 140.39 119.40 4.66 o -8 4 6 57.87 66.17 4.04 o -6 4 6 130.11 151.10 4.71 o -4 4 6 1136.53 1139.39 13.98 o -2 4 6 437.62 455.89 6.90 o 0 4 6 390.17 389.39 5.56 o 2 4 6 414.46 441.36 6.11 o 4 4 6 1.11 2.38 1.90 o 6 4 6 11.15 27.45 2.66 o -5 5 6 554.43 551.17 12.10 o -3 5 6 38.01 60.83 4.72 o -1 5 6 261.23 332.25 7.90 o 1 5 6 2.19 35.11 9.74 o 3 5 6 651.15 653.58 10.52 o 5 5 6 595.66 577.97 10.27 o -10 1 7 184.06 183.51 4.34 o -8 1 7 757.45 751.17 10.41 o -6 1 7 61.74 63.67 3.09 o -4 1 7 67.48 73.92 2.65 o -2 1 7 320.90 284.25 8.54 o 0 1 7 5680.36 5384.66 153.97 o 2 1 7 23943.87 23342.18 345.76 o 4 1 7 231.50 216.12 4.83 o 6 1 7 46.27 39.52 2.64 o 8 1 7 250.31 239.40 5.46 o 10 1 7 46.23 47.28 3.71 o -11 2 7 1410.00 1352.00 18.85 o -9 2 7 272.91 286.51 5.37 o -7 2 7 2563.54 2434.77 28.70 o -5 2 7 20.45 26.75 2.34 o -3 2 7 139.12 115.37 2.82 o -1 2 7 295.26 267.44 11.82 o 1 2 7 14.80 39.65 2.33 o 3 2 7 8815.91 8963.73 148.45 o 5 2 7 1008.14 980.43 15.07 o 7 2 7 714.93 782.83 11.02 o 9 2 7 423.66 431.64 7.27 o -10 3 7 126.83 170.10 4.66 o -8 3 7 894.11 880.02 12.07 o -6 3 7 359.68 381.09 5.69 o -4 3 7 1057.70 1002.01 11.34 o -2 3 7 3896.78 3736.07 65.22 o 0 3 7 836.26 813.38 15.22 o 2 3 7 12602.29 12011.85 255.87 o 4 3 7 513.71 498.66 7.52 o 6 3 7 1106.05 1175.30 15.97 o 8 3 7 290.85 276.86 6.17 o -7 4 7 2004.17 1829.86 43.78 o -5 4 7 1.19 13.27 1.99 o -3 4 7 0.14 18.47 2.04 o -1 4 7 64.04 71.96 5.50 o 1 4 7 647.03 616.14 7.70 o 3 4 7 1567.43 1502.10 17.15 o 5 4 7 22.44 32.83 2.71 o 7 4 7 521.92 551.25 12.54 o -6 5 7 17.98 27.39 2.99 o -4 5 7 25.04 48.47 3.86 o -2 5 7 1507.88 1497.74 19.65 o 0 5 7 398.61 428.34 6.94 o 2 5 7 930.58 896.70 12.44 o 4 5 7 777.72 766.79 14.32 o -12 0 8 19.72 28.49 4.55 o -10 0 8 290.15 285.17 13.48 o -8 0 8 2777.66 2792.63 54.69 o -6 0 8 154.03 201.85 10.16 o -4 0 8 441.38 577.11 12.96 o -2 0 8 14749.47 15130.02 344.66 o 0 0 8 44090.97 40427.14 1371.22 o 2 0 8 1309.66 1365.60 29.11 o 4 0 8 8636.24 8701.06 252.20 o 6 0 8 5384.93 4990.41 145.83 o 8 0 8 46.47 54.12 4.20 o 10 0 8 357.63 324.48 14.14 o -11 1 8 414.60 440.53 9.37 o -9 1 8 907.61 878.91 12.11 o -7 1 8 6417.29 6320.53 81.34 o -5 1 8 66.88 115.86 5.79 o -3 1 8 231.46 271.77 5.76 o -1 1 8 13.85 7.14 1.01 o 1 1 8 155.68 164.28 4.09 o 3 1 8 1411.22 1407.70 21.33 o 5 1 8 1105.16 1084.45 19.35 o 7 1 8 1560.52 1467.41 19.26 o 9 1 8 606.31 578.51 15.06 o -10 2 8 10.25 10.80 2.30 o -8 2 8 94.28 118.20 3.23 o -6 2 8 377.94 381.74 6.15 o -4 2 8 1224.44 1286.62 19.76 o -2 2 8 12.79 12.89 1.55 o 0 2 8 3439.37 3504.97 76.01 o 2 2 8 74.37 95.72 7.17 o 4 2 8 1455.74 1457.09 23.37 o 6 2 8 44.03 20.44 2.06 o 8 2 8 233.91 234.97 4.94 o -9 3 8 10.08 21.58 2.45 o -7 3 8 182.61 186.68 3.85 o -5 3 8 1197.70 1206.99 13.55 o -3 3 8 79.16 104.32 2.56 o -1 3 8 10.67 26.57 5.26 o 1 3 8 1036.25 993.98 38.02 o 3 3 8 477.34 464.92 6.49 o 5 3 8 18.04 19.74 2.19 o 7 3 8 0.10 2.84 2.59 o -8 4 8 162.85 151.26 6.47 o -6 4 8 20.25 38.08 4.40 o -4 4 8 13.74 31.33 2.64 o -2 4 8 640.55 578.57 7.67 o 0 4 8 782.58 782.14 9.06 o 2 4 8 424.08 428.34 6.02 o 4 4 8 28.68 37.67 3.01 o 6 4 8 727.31 781.20 17.69 o -5 5 8 69.20 101.93 4.72 o -3 5 8 903.15 829.94 11.74 o -1 5 8 413.00 426.12 6.93 o 1 5 8 51.03 51.61 2.69 o 3 5 8 48.00 74.71 11.26 o -12 1 9 66.16 80.67 9.21 o -10 1 9 228.98 236.78 4.84 o -8 1 9 161.28 185.60 3.91 o -6 1 9 91.81 85.50 2.99 o -4 1 9 3744.23 3953.38 58.95 o -2 1 9 106.38 108.33 2.39 o 0 1 9 24.20 18.86 1.34 o 2 1 9 5161.37 5267.96 78.31 o 4 1 9 1769.33 1771.41 30.78 o 6 1 9 587.77 596.50 9.82 o 8 1 9 81.49 87.10 3.93 o 10 1 9 15.55 16.66 2.95 o -11 2 9 189.37 244.73 8.37 o -9 2 9 771.68 756.47 10.81 o -7 2 9 129.63 162.11 4.64 o -5 2 9 71.91 95.51 3.08 o -3 2 9 2269.54 2136.48 32.21 o -1 2 9 909.99 824.99 15.06 o 1 2 9 2146.28 2022.98 39.10 o 3 2 9 521.96 437.64 7.38 o 5 2 9 30.01 34.41 2.15 o 7 2 9 1581.83 1474.87 19.45 o 9 2 9 423.61 420.85 11.48 o -10 3 9 220.03 259.66 5.55 o -8 3 9 395.48 409.75 7.60 o -6 3 9 1.27 3.45 4.44 o -4 3 9 2723.56 2637.26 28.41 o -2 3 9 1134.15 1229.94 16.23 o 0 3 9 2813.81 2694.43 53.94 o 2 3 9 1657.60 1709.41 29.37 o 4 3 9 173.21 167.10 3.48 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