data_2239831 _cell_angle_alpha 90.000 _cell_angle_beta 99.769 _cell_angle_gamma 90.000 _cell_length_a 17.5951 _cell_length_b 7.3348 _cell_length_c 12.5712 _exptl_crystal_F_000 680.00 _reflns_d_resolution_high 0.8256 _cod_data_source_file hb7248Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 29mayd in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 204.46 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_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 2 0 0 3459.80 3066.80 96.41 o 3 0 0 1.41 13.50 6.25 o 4 0 0 2170.38 1998.97 74.32 o 5 0 0 0.88 9.37 8.48 o 6 0 0 943.48 963.46 27.45 o 7 0 0 894.03 871.90 26.82 o 8 0 0 4.77 7.31 9.82 o 9 0 0 1825.68 1943.57 53.34 o 10 0 0 598.03 658.39 27.73 o 11 0 0 258.85 292.80 32.14 o 12 0 0 34.43 12.05 24.10 o 13 0 0 71.32 60.26 29.46 o 14 0 0 30.66 86.14 35.26 o 15 0 0 497.25 542.30 53.56 o 16 0 0 2857.80 2808.81 120.51 o 17 0 0 2969.62 2775.78 122.30 o 18 0 0 34.68 24.55 51.33 o 19 0 0 24.20 -49.54 54.90 o 20 0 0 0.28 -37.05 63.38 o 21 0 0 85.93 167.82 79.00 o 1 1 0 34.38 34.17 2.68 o 2 1 0 196.02 189.52 4.42 o 3 1 0 5055.14 5031.96 66.86 o 4 1 0 452.24 397.76 9.90 o 5 1 0 922.21 876.23 16.00 o 6 1 0 1.56 -1.15 4.41 o 7 1 0 2167.56 2204.43 38.66 o 8 1 0 191.06 210.38 10.39 o 9 1 0 29.85 21.55 9.50 o 10 1 0 308.02 310.90 20.89 o 11 1 0 185.39 211.61 16.37 o 12 1 0 70.56 72.89 27.45 o 13 1 0 24.52 31.79 20.25 o 14 1 0 115.73 122.43 23.36 o 15 1 0 116.00 87.35 36.82 o 16 1 0 421.85 446.23 37.55 o 17 1 0 309.39 347.10 38.50 o 18 1 0 321.24 374.68 86.81 o 19 1 0 21.69 4.80 38.65 o 20 1 0 8.11 10.04 42.61 o 0 2 0 37887.58 39058.84 844.26 o 1 2 0 367.94 340.98 9.48 o 2 2 0 666.58 637.53 11.87 o 3 2 0 1538.46 1522.77 22.75 o 4 2 0 658.06 629.28 11.73 o 5 2 0 88.87 88.82 5.61 o 6 2 0 477.25 498.87 17.69 o 7 2 0 2008.30 2159.01 35.96 o 8 2 0 50.31 48.24 8.98 o 9 2 0 217.28 240.18 14.66 o 10 2 0 361.41 378.54 23.26 o 11 2 0 1.21 -32.99 23.66 o 12 2 0 7.92 12.84 18.65 o 13 2 0 34.91 14.16 36.38 o 14 2 0 2.25 -26.02 23.66 o 15 2 0 79.40 14.68 27.45 o 16 2 0 306.11 293.36 34.93 o 17 2 0 626.87 588.84 89.49 o 18 2 0 123.62 81.35 39.12 o 19 2 0 20.23 124.80 43.43 o 20 2 0 125.93 123.55 47.46 o 1 3 0 34.15 34.92 5.01 o 2 3 0 62.82 69.42 6.94 o 3 3 0 125.50 134.49 6.76 o 4 3 0 984.12 976.71 28.02 o 5 3 0 49.77 57.55 7.33 o 6 3 0 50.21 57.36 6.45 o 7 3 0 21.61 31.58 7.53 o 8 3 0 91.39 97.32 10.53 o 9 3 0 14.81 11.89 10.25 o 10 3 0 301.54 309.73 17.58 o 11 3 0 0.24 -14.80 13.11 o 12 3 0 27.90 51.13 15.63 o 13 3 0 253.43 226.15 19.36 o 14 3 0 279.84 245.70 31.04 o 15 3 0 19.21 -3.44 27.66 o 16 3 0 493.82 553.61 41.17 o 17 3 0 830.73 926.39 162.02 o 18 3 0 445.89 521.09 48.04 o 19 3 0 70.12 71.41 67.40 o 0 4 0 158.64 176.61 13.09 o 1 4 0 461.78 459.31 13.63 o 2 4 0 185.25 182.13 9.21 o 3 4 0 78.68 76.24 7.19 o 4 4 0 8.37 4.05 6.19 o 5 4 0 0.97 4.74 6.81 o 6 4 0 1003.13 1028.35 22.83 o 7 4 0 484.15 502.27 17.70 o 8 4 0 38.07 37.11 9.48 o 9 4 0 39.37 33.23 21.19 o 10 4 0 328.38 312.88 18.31 o 11 4 0 150.30 158.07 16.69 o 12 4 0 106.88 108.77 22.32 o 13 4 0 229.32 230.51 27.58 o 14 4 0 28.06 31.92 36.82 o 15 4 0 8.68 23.54 30.60 o 16 4 0 186.56 196.84 61.59 o 17 4 0 0.16 -39.28 49.54 o 18 4 0 12.55 51.33 67.84 o 1 5 0 0.05 -11.69 10.93 o 2 5 0 26.70 28.23 8.45 o 3 5 0 64.54 59.33 9.17 o 4 5 0 160.87 168.80 10.94 o 5 5 0 7.29 -5.20 8.42 o 6 5 0 29.86 16.45 13.38 o 7 5 0 181.49 200.75 12.27 o 8 5 0 26.13 25.99 10.43 o 9 5 0 3.82 9.51 17.27 o 10 5 0 403.53 350.42 35.04 o 11 5 0 143.35 143.25 20.99 o 12 5 0 1.54 17.85 38.83 o 13 5 0 54.71 34.37 53.11 o 14 5 0 60.23 91.05 58.47 o 15 5 0 2.54 -22.76 58.47 o 16 5 0 11.38 -3.12 58.47 o 17 5 0 45.21 25.89 70.52 o 0 6 0 102.42 140.10 19.05 o 1 6 0 27.51 30.65 14.37 o 2 6 0 6.66 17.52 11.63 o 3 6 0 278.10 288.40 16.34 o 4 6 0 1021.49 972.68 25.75 o 5 6 0 0.28 -13.66 11.91 o 6 6 0 5.05 -16.75 13.68 o 7 6 0 37.57 37.88 17.34 o 8 6 0 9.52 16.90 30.14 o 9 6 0 18.52 17.88 32.95 o 10 6 0 72.05 76.77 60.93 o 11 6 0 74.03 56.24 51.33 o 12 6 0 5.42 0.00 54.90 o 13 6 0 645.21 595.86 77.66 o 14 6 0 97.25 110.25 67.84 o 15 6 0 58.85 94.62 73.65 o 1 7 0 38.50 38.90 34.72 o 2 7 0 139.69 190.11 23.14 o 3 7 0 22.93 30.98 21.42 o 4 7 0 70.85 22.11 32.03 o 5 7 0 4.85 12.91 46.87 o 6 7 0 31.34 33.34 34.68 o 7 7 0 100.70 116.96 45.97 o 8 7 0 5.11 -34.42 37.94 o 9 7 0 53.28 13.52 37.67 o 10 7 0 33.04 42.74 58.69 o 11 7 0 55.61 76.32 62.49 o 12 7 0 140.30 178.09 74.54 o 0 8 0 113.04 175.50 42.25 o 1 8 0 206.76 251.22 35.55 o 2 8 0 194.10 264.83 35.06 o 3 8 0 425.79 470.24 42.64 o 4 8 0 0.50 10.90 42.54 o 5 8 0 40.44 25.24 44.17 o 6 8 0 13.38 3.27 46.58 o 7 8 0 170.40 148.56 50.35 o 8 8 0 49.23 3.95 49.40 o 9 8 0 9.17 31.08 49.13 o -21 1 1 23.00 98.13 50.88 o -20 1 1 2.79 7.60 43.61 o -19 1 1 109.87 158.06 51.78 o -18 1 1 14.10 39.23 44.86 o -17 1 1 22.96 2.79 29.38 o -16 1 1 98.14 105.69 29.74 o -15 1 1 232.94 248.90 30.36 o -14 1 1 17.50 -0.70 21.80 o -13 1 1 20.94 31.84 20.14 o -12 1 1 6.60 14.88 25.22 o -11 1 1 58.47 85.02 16.25 o -10 1 1 21.91 31.18 13.87 o -9 1 1 319.81 316.80 13.84 o -8 1 1 148.57 153.16 10.12 o -7 1 1 75.79 68.87 7.38 o -6 1 1 14.04 14.54 4.63 o -5 1 1 659.30 660.52 13.81 o -4 1 1 1849.84 1838.34 30.79 o -3 1 1 2591.88 2485.06 41.56 o -2 1 1 337.28 319.66 8.33 o -1 1 1 2733.95 2499.74 66.30 o 0 1 1 1217.24 1164.42 22.41 o 1 1 1 625.79 487.11 32.79 o 2 1 1 8.42 11.78 3.20 o 3 1 1 220.24 200.83 5.88 o 4 1 1 307.37 290.27 7.78 o 5 1 1 134.61 137.65 6.86 o 6 1 1 447.70 414.39 14.04 o 7 1 1 230.19 229.03 11.19 o 8 1 1 294.69 308.32 12.14 o 9 1 1 111.16 124.11 11.18 o 10 1 1 37.64 48.56 13.11 o 11 1 1 34.51 34.25 17.63 o 12 1 1 150.85 164.66 21.45 o 13 1 1 36.86 52.03 23.21 o 14 1 1 7.32 7.85 24.74 o 15 1 1 158.81 193.48 30.44 o 16 1 1 966.93 1016.22 51.44 o 17 1 1 8.28 44.86 32.14 o 18 1 1 184.21 186.63 38.80 o 19 1 1 49.92 34.16 39.29 o 20 1 1 10.75 -46.59 44.02 o -20 2 1 62.21 77.22 47.97 o -19 2 1 32.62 23.21 45.08 o -18 2 1 1685.87 1538.46 67.99 o -17 2 1 6.27 -16.29 28.72 o -16 2 1 313.95 312.33 35.36 o -15 2 1 42.36 41.76 27.64 o -14 2 1 17.44 24.17 21.45 o -13 2 1 4.55 18.08 19.88 o -12 2 1 10.56 2.25 14.39 o -11 2 1 20.54 -2.84 11.42 o -10 2 1 254.05 259.76 15.36 o -9 2 1 122.05 126.77 12.72 o -8 2 1 3755.16 4215.26 80.07 o -7 2 1 1535.17 1521.49 26.29 o -6 2 1 1225.71 1242.50 21.80 o -5 2 1 16.09 23.67 4.76 o -4 2 1 1845.00 1854.55 30.58 o -3 2 1 1399.49 1339.04 27.02 o -2 2 1 14078.62 14884.69 194.28 o -1 2 1 26550.34 27463.37 432.38 o 0 2 1 4021.44 4034.51 64.21 o 1 2 1 4722.73 4849.19 76.99 o 2 2 1 1446.71 1389.62 22.79 o 3 2 1 234.67 249.73 10.15 o 4 2 1 66.41 71.72 5.37 o 5 2 1 296.54 306.33 9.24 o 6 2 1 49.39 62.38 6.29 o 7 2 1 183.61 191.01 9.89 o 8 2 1 425.72 459.14 18.39 o 9 2 1 232.84 205.80 32.73 o 10 2 1 151.19 175.28 15.26 o 11 2 1 79.44 99.07 15.59 o 12 2 1 17.39 47.75 21.22 o 13 2 1 34.47 59.96 22.98 o 14 2 1 440.22 481.57 49.77 o 15 2 1 636.32 650.72 65.84 o 16 2 1 46.61 75.14 29.18 o 17 2 1 286.52 345.62 40.27 o 18 2 1 19.43 20.59 38.82 o 19 2 1 106.10 164.33 46.66 o 20 2 1 243.37 273.63 51.73 o -19 3 1 550.97 490.97 79.45 o -18 3 1 81.20 116.09 39.14 o -17 3 1 251.97 273.88 36.76 o -16 3 1 140.80 134.19 32.25 o -15 3 1 197.36 156.97 50.21 o -14 3 1 39.00 62.89 19.01 o -13 3 1 3.98 35.50 16.41 o -12 3 1 1.02 -3.00 22.44 o -11 3 1 0.05 9.22 15.50 o -10 3 1 0.47 23.18 10.40 o -9 3 1 89.39 70.98 9.25 o -8 3 1 654.26 669.27 19.10 o -7 3 1 63.92 68.87 9.05 o -6 3 1 174.12 176.54 7.21 o -5 3 1 662.29 691.40 22.64 o -4 3 1 879.12 903.01 23.49 o -3 3 1 574.46 582.75 11.86 o -2 3 1 35.36 38.33 5.62 o -1 3 1 2169.43 2200.12 34.60 o 0 3 1 1575.19 1532.67 27.48 o 1 3 1 308.45 296.20 11.41 o 2 3 1 1814.20 1876.19 34.58 o 3 3 1 18.65 19.15 5.57 o 4 3 1 11.70 9.01 5.57 o 5 3 1 317.09 325.49 13.51 o 6 3 1 1019.69 1177.74 23.17 o 7 3 1 267.22 274.02 13.31 o 8 3 1 23.59 11.36 9.29 o 9 3 1 758.37 741.94 24.46 o 10 3 1 457.01 486.01 39.99 o 11 3 1 375.46 381.77 22.39 o 12 3 1 280.83 321.48 32.43 o 13 3 1 0.08 -11.92 22.84 o 14 3 1 5.35 -4.11 26.03 o 15 3 1 12.94 21.56 28.85 o 16 3 1 676.82 700.14 50.13 o 17 3 1 24.85 53.23 34.53 o 18 3 1 84.00 106.79 39.44 o 19 3 1 6.23 51.48 44.91 o -18 4 1 70.34 107.12 70.08 o -17 4 1 42.44 83.47 59.36 o -16 4 1 76.34 49.10 48.20 o -15 4 1 267.05 233.44 58.02 o -14 4 1 597.85 587.41 39.08 o -13 4 1 2.58 16.68 20.84 o -12 4 1 259.36 249.27 17.39 o -11 4 1 80.04 87.23 12.39 o -10 4 1 3.28 -0.22 9.78 o -9 4 1 106.95 115.25 11.28 o -8 4 1 234.24 220.73 27.40 o -7 4 1 265.89 300.04 28.79 o -6 4 1 48.41 56.29 14.58 o -5 4 1 373.06 347.83 23.38 o -4 4 1 7.88 7.98 4.71 o -3 4 1 20.61 15.57 5.28 o -2 4 1 47.76 46.77 6.69 o -1 4 1 436.87 414.78 12.10 o 0 4 1 1057.35 1060.95 22.14 o 1 4 1 279.72 270.00 13.72 o 2 4 1 4304.42 4442.48 76.30 o 3 4 1 1352.37 1424.31 43.65 o 4 4 1 102.05 116.11 9.42 o 5 4 1 1236.30 1327.52 28.93 o 6 4 1 214.19 240.60 13.23 o 7 4 1 42.92 47.60 10.64 o 8 4 1 76.52 90.19 11.91 o 9 4 1 57.70 61.60 12.35 o 10 4 1 16.04 31.29 14.67 o 11 4 1 7.42 34.11 16.98 o 12 4 1 3.24 1.66 18.57 o 13 4 1 141.27 146.24 28.64 o 14 4 1 150.44 121.65 31.86 o 15 4 1 90.11 110.66 52.67 o 16 4 1 16.41 6.82 40.62 o 17 4 1 0.06 12.05 62.49 o 18 4 1 68.97 188.80 72.75 o -17 5 1 167.86 250.84 80.79 o -16 5 1 0.08 -37.05 60.70 o -15 5 1 3.31 26.33 59.81 o -14 5 1 168.62 218.71 60.26 o -13 5 1 17.34 13.84 42.85 o -12 5 1 108.57 104.89 52.22 o -11 5 1 16.91 63.38 45.97 o -10 5 1 61.78 49.54 41.96 o -9 5 1 1.62 -7.59 21.87 o -8 5 1 79.74 80.97 20.26 o -7 5 1 39.59 12.23 33.48 o -6 5 1 75.89 102.66 19.14 o -5 5 1 24.29 32.18 6.44 o -4 5 1 127.85 129.56 8.88 o -3 5 1 0.39 -5.10 7.30 o -2 5 1 3.75 2.53 7.57 o -1 5 1 28.74 42.73 8.29 o 0 5 1 34.73 38.92 10.84 o 1 5 1 509.79 433.55 24.48 o 2 5 1 454.40 454.94 16.70 o 3 5 1 19.18 36.28 10.57 o 4 5 1 373.62 368.94 17.20 o 5 5 1 122.90 121.15 21.13 o 6 5 1 0.72 -13.94 10.64 o 7 5 1 104.82 123.21 13.33 o 8 5 1 71.89 67.61 13.10 o 9 5 1 42.04 22.35 14.41 o 10 5 1 1174.54 1070.85 37.79 o 11 5 1 255.82 269.95 29.24 o 12 5 1 1325.56 1220.29 62.49 o 13 5 1 0.21 -27.23 49.99 o 14 5 1 0.70 -33.03 54.01 o 15 5 1 22.92 -28.57 58.47 o 16 5 1 5.62 81.68 67.40 o 17 5 1 53.87 16.51 58.47 o -15 6 1 1.93 -14.73 65.17 o -14 6 1 369.44 297.71 70.08 o -13 6 1 0.67 8.48 56.69 o -12 6 1 201.51 188.80 62.49 o -11 6 1 27.07 -28.57 49.99 o -10 6 1 11.02 69.63 51.33 o -9 6 1 13.96 -20.53 41.06 o -8 6 1 75.83 70.28 39.72 o -7 6 1 34.05 -10.38 20.75 o -6 6 1 15.08 29.20 20.54 o -5 6 1 1096.51 1088.32 25.20 o -4 6 1 910.29 915.27 24.06 o -3 6 1 2.23 13.89 14.78 o -2 6 1 13.52 2.53 29.60 o -1 6 1 69.26 59.46 13.53 o 0 6 1 0.38 11.74 13.38 o 1 6 1 154.72 170.59 13.94 o 2 6 1 1277.86 1235.17 32.79 o 3 6 1 27.50 34.21 13.72 o 4 6 1 311.08 310.83 19.24 o 5 6 1 282.36 292.72 18.20 o 6 6 1 0.11 -7.24 16.13 o 7 6 1 105.49 87.75 18.00 o 8 6 1 1.56 13.28 18.09 o 9 6 1 21.80 36.85 32.15 o 10 6 1 34.77 21.02 35.18 o 11 6 1 1.81 12.97 35.48 o 12 6 1 307.48 303.96 58.92 o 13 6 1 13.19 51.33 65.61 o 14 6 1 33.50 6.25 65.61 o 15 6 1 0.29 -53.56 65.61 o -13 7 1 146.46 116.49 70.08 o -12 7 1 23.46 93.73 66.06 o -11 7 1 94.26 33.03 62.93 o -10 7 1 33.76 41.06 61.59 o -9 7 1 3.45 -17.99 53.78 o -8 7 1 22.85 -42.93 35.80 o -7 7 1 85.75 87.93 55.35 o -6 7 1 113.26 83.19 29.05 o -5 7 1 10.31 33.21 23.45 o -4 7 1 11.51 17.15 31.24 o -3 7 1 51.35 28.50 17.76 o -2 7 1 70.14 57.30 20.66 o -1 7 1 8.82 19.36 23.18 o 0 7 1 34.93 40.98 18.45 o 1 7 1 397.34 438.64 25.33 o 2 7 1 135.88 160.69 31.18 o 3 7 1 100.72 73.16 20.66 o 4 7 1 134.41 167.18 21.88 o 5 7 1 61.49 18.20 33.68 o 6 7 1 2.90 -3.42 79.45 o 7 7 1 69.49 97.88 37.18 o 8 7 1 14.98 -28.40 37.49 o 9 7 1 32.00 33.74 39.08 o 10 7 1 316.25 285.58 48.87 o 11 7 1 132.28 93.80 48.32 o 12 7 1 48.39 -37.05 70.08 o -9 8 1 71.02 125.43 72.53 o -8 8 1 49.37 35.80 49.16 o -7 8 1 17.62 45.03 43.55 o -6 8 1 81.76 153.37 49.82 o -5 8 1 1576.49 1692.52 132.56 o -4 8 1 1004.29 1135.93 113.82 o -3 8 1 21.28 -27.95 101.10 o -2 8 1 266.89 244.81 30.69 o -1 8 1 7.49 40.75 27.16 o 0 8 1 89.57 128.89 29.96 o 1 8 1 50.71 95.05 33.80 o 2 8 1 51.66 37.54 32.94 o 3 8 1 6.34 -7.60 34.16 o 4 8 1 1.19 1.41 35.68 o 5 8 1 56.14 66.68 46.86 o 6 8 1 17.23 59.79 45.50 o 7 8 1 13.44 34.93 53.34 o 8 8 1 1.02 -96.29 70.52 o -21 0 2 6.83 0.89 64.27 o -20 0 2 0.01 -49.10 62.93 o -19 0 2 2.05 24.10 57.13 o -18 0 2 445.50 438.31 60.70 o -17 0 2 45.52 107.57 46.87 o -16 0 2 166.53 186.57 41.06 o -15 0 2 8.77 37.05 35.26 o -14 0 2 5.21 38.39 31.69 o -13 0 2 14.87 49.10 27.67 o -12 0 2 36.22 30.35 26.78 o -11 0 2 79.10 112.48 25.44 o -10 0 2 1451.00 1600.29 46.71 o -9 0 2 9602.44 10247.50 325.38 o -8 0 2 98.78 104.44 10.40 o -7 0 2 628.29 633.24 21.75 o -6 0 2 507.34 499.73 17.35 o -5 0 2 1750.47 1650.60 40.87 o -4 0 2 170.21 164.55 8.93 o -3 0 2 5782.93 5374.37 119.62 o -2 0 2 482.78 434.69 13.09 o -1 0 2 938.30 818.59 21.15 o 0 0 2 861.53 788.75 20.20 o 1 0 2 3086.97 2631.65 60.28 o 2 0 2 132.45 119.18 5.51 o 3 0 2 395.06 373.72 11.21 o 4 0 2 993.21 948.44 33.36 o 5 0 2 120.48 113.64 8.53 o 6 0 2 134.89 128.00 10.10 o 7 0 2 718.27 711.50 44.63 o 8 0 2 32.79 32.69 14.23 o 9 0 2 371.37 364.66 30.35 o 10 0 2 0.77 20.09 21.87 o 11 0 2 44.04 57.13 27.67 o 12 0 2 1122.57 1076.57 61.59 o 13 0 2 223.92 241.47 38.83 o 14 0 2 783.71 869.02 64.72 o 15 0 2 611.40 599.88 58.92 o 16 0 2 216.79 173.63 48.65 o 17 0 2 151.54 151.76 53.56 o 18 0 2 17.83 -4.02 53.56 o 19 0 2 0.72 -59.36 55.35 o 20 0 2 234.00 210.23 73.65 o -21 1 2 7.42 62.85 48.99 o -20 1 2 9.08 -6.90 39.45 o -19 1 2 7.45 73.59 52.22 o -18 1 2 68.01 69.32 36.45 o -17 1 2 13.80 -12.26 28.78 o -16 1 2 336.27 396.17 36.40 o -15 1 2 28.97 20.82 25.65 o -14 1 2 15.36 17.18 22.72 o -13 1 2 54.11 76.05 21.98 o -12 1 2 24.58 4.85 13.60 o -11 1 2 442.38 426.07 28.15 o -10 1 2 324.06 328.03 24.19 o -9 1 2 1701.14 1764.78 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