data_2240174 _cell_angle_alpha 90.000 _cell_angle_beta 99.434 _cell_angle_gamma 90.000 _cell_length_a 16.5118 _cell_length_b 18.5789 _cell_length_c 7.6156 _exptl_crystal_F_000 1120.00 _reflns_d_resolution_high 0.8331 _cod_data_source_file su27953sup4.hkl _cod_data_source_block 3 #BEGIN Tags that were not found in dictionaries: _shelx_title ' hn-e32t in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 311.20 _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+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 3 0 0 1.55 0.20 8.58 o 4 0 0 2454.23 2297.37 150.52 o 5 0 0 318.05 330.10 65.88 o 6 0 0 728.22 753.41 106.84 o 7 0 0 405.68 367.02 84.64 o 8 0 0 23348.55 26197.65 721.43 o 9 0 0 2683.86 2516.39 242.63 o 10 0 0 4595.98 4910.82 249.05 o 11 0 0 234.49 327.47 97.56 o 12 0 0 200.66 207.22 84.24 o 13 0 0 374.96 356.63 117.23 o 14 0 0 151.97 115.31 62.85 o 15 0 0 16.94 31.07 43.38 o 16 0 0 55.66 157.68 98.87 o 17 0 0 872.73 913.52 190.98 o 18 0 0 31.93 81.52 69.31 o 19 0 0 317.48 278.34 105.73 o 3 1 0 18.98 24.73 10.42 o 4 1 0 375.89 324.88 41.87 o 5 1 0 5.84 32.02 16.18 o 6 1 0 804.44 747.72 76.16 o 7 1 0 220.68 216.00 44.35 o 8 1 0 3040.89 3378.25 184.97 o 9 1 0 2173.50 2176.69 128.05 o 10 1 0 1579.43 1594.38 116.17 o 11 1 0 153.59 180.24 52.06 o 12 1 0 2.71 1.34 28.28 o 13 1 0 46.09 37.37 25.38 o 14 1 0 131.41 61.36 54.48 o 15 1 0 120.37 98.78 39.43 o 16 1 0 507.89 610.75 111.58 o 17 1 0 41.43 129.14 49.84 o 18 1 0 339.71 409.33 96.62 o 19 1 0 0.04 6.44 42.42 o 2 2 0 17280.25 22765.41 1871.38 o 3 2 0 15.27 9.36 23.41 o 4 2 0 5644.12 5512.39 164.24 o 5 2 0 364.15 348.58 46.03 o 6 2 0 111.01 92.72 23.58 o 7 2 0 29.83 6.48 12.15 o 8 2 0 246.00 208.55 37.90 o 9 2 0 82.88 95.18 27.44 o 10 2 0 1834.61 2105.61 131.15 o 11 2 0 58.15 40.23 24.31 o 12 2 0 36.04 62.77 34.55 o 13 2 0 95.53 97.11 38.52 o 14 2 0 216.55 183.88 57.53 o 15 2 0 51.03 83.23 55.54 o 16 2 0 1.83 20.92 26.63 o 17 2 0 242.37 252.14 77.02 o 18 2 0 10.89 -7.28 32.78 o 19 2 0 17.98 26.73 23.00 o 1 3 0 41.37 61.24 21.69 o 2 3 0 16323.93 21860.90 1778.59 o 3 3 0 325.22 373.55 31.93 o 4 3 0 7979.16 8644.03 170.74 o 5 3 0 4.06 19.88 9.34 o 6 3 0 0.05 -12.66 13.92 o 7 3 0 161.22 187.01 33.53 o 8 3 0 73.55 67.13 16.74 o 9 3 0 85.80 95.07 29.01 o 10 3 0 968.49 878.75 85.33 o 11 3 0 56.48 41.70 24.49 o 12 3 0 2.16 7.20 21.03 o 13 3 0 118.64 132.57 51.18 o 14 3 0 125.22 76.37 37.12 o 15 3 0 178.53 57.80 113.55 o 16 3 0 83.48 76.54 78.74 o 17 3 0 0.28 13.52 51.80 o 18 3 0 71.17 130.05 46.55 o 19 3 0 23.46 36.59 43.08 o 0 4 0 227.83 344.02 36.22 o 1 4 0 140.89 193.69 15.44 o 2 4 0 19114.48 23988.43 1193.71 o 3 4 0 42.57 48.46 11.02 o 4 4 0 0.01 -5.67 12.78 o 5 4 0 2.13 6.28 8.41 o 6 4 0 60.43 68.56 17.33 o 7 4 0 2.36 -9.73 16.18 o 8 4 0 94.47 135.24 31.76 o 9 4 0 4.11 12.46 17.17 o 10 4 0 839.39 863.05 84.84 o 11 4 0 230.76 193.90 50.77 o 12 4 0 29.73 60.17 36.34 o 13 4 0 3.35 65.30 31.01 o 14 4 0 23.07 -1.40 21.49 o 15 4 0 204.70 290.43 79.00 o 16 4 0 26.64 63.52 41.64 o 17 4 0 31.04 1.74 19.54 o 18 4 0 11.97 24.40 32.80 o 19 4 0 5.26 55.42 27.33 o 1 5 0 141.51 194.67 20.43 o 2 5 0 1049.71 1205.34 36.61 o 3 5 0 62.39 65.68 10.29 o 4 5 0 425.67 415.77 26.75 o 5 5 0 49.78 23.20 16.21 o 6 5 0 2219.05 2329.20 110.91 o 7 5 0 254.08 280.39 41.73 o 8 5 0 518.20 522.49 60.07 o 9 5 0 34.01 21.49 16.31 o 10 5 0 55.20 67.25 29.26 o 11 5 0 11.06 33.59 28.65 o 12 5 0 281.40 332.81 70.00 o 13 5 0 68.91 44.79 30.72 o 14 5 0 291.08 297.63 68.97 o 15 5 0 248.94 249.51 67.73 o 16 5 0 2.26 62.66 70.22 o 17 5 0 118.72 142.49 57.91 o 18 5 0 0.05 55.57 105.88 o 19 5 0 18.32 45.70 65.88 o 0 6 0 73.80 91.40 22.50 o 1 6 0 217.51 320.29 21.71 o 2 6 0 4364.18 5475.55 141.16 o 3 6 0 0.29 4.58 6.07 o 4 6 0 9435.36 10539.40 172.64 o 5 6 0 1.60 -1.05 6.63 o 6 6 0 327.36 342.37 33.27 o 7 6 0 48.50 59.31 17.21 o 8 6 0 394.30 318.21 47.87 o 9 6 0 10.82 7.25 11.70 o 10 6 0 14.26 8.82 13.80 o 11 6 0 313.16 289.59 65.32 o 12 6 0 142.98 152.22 49.71 o 13 6 0 406.27 374.07 76.06 o 14 6 0 1137.14 1243.92 145.51 o 15 6 0 444.60 409.71 89.21 o 16 6 0 0.30 91.91 80.10 o 17 6 0 11.69 2.32 45.10 o 18 6 0 11.15 -10.69 27.84 o 1 7 0 15.16 27.26 10.22 o 2 7 0 61.93 45.10 9.83 o 3 7 0 262.75 288.96 19.91 o 4 7 0 4496.37 4935.64 241.00 o 5 7 0 2001.86 1951.30 68.72 o 6 7 0 2533.05 2430.57 115.25 o 7 7 0 135.34 148.67 22.93 o 8 7 0 257.88 272.90 35.67 o 9 7 0 0.01 7.46 16.52 o 10 7 0 223.81 232.45 53.35 o 11 7 0 21.96 71.63 57.40 o 12 7 0 2714.35 3007.80 298.12 o 13 7 0 2460.79 2414.29 285.41 o 14 7 0 4962.02 5310.82 423.92 o 15 7 0 60.98 53.17 35.21 o 16 7 0 22.24 29.96 41.26 o 17 7 0 77.00 128.43 83.53 o 18 7 0 5.19 16.65 37.02 o 0 8 0 8725.23 11645.38 512.70 o 1 8 0 78.84 85.93 15.36 o 2 8 0 1574.59 2056.62 61.80 o 3 8 0 9.66 -6.98 6.98 o 4 8 0 26622.14 31570.97 1022.62 o 5 8 0 1362.52 1283.41 57.35 o 6 8 0 3453.46 3973.32 126.05 o 7 8 0 174.84 188.39 25.16 o 8 8 0 95.87 96.41 17.95 o 9 8 0 49.87 30.75 22.62 o 10 8 0 40.93 30.68 13.24 o 11 8 0 113.50 130.95 59.93 o 12 8 0 2816.65 3108.38 307.50 o 13 8 0 5942.32 6782.23 468.11 o 14 8 0 1530.82 1559.69 237.99 o 15 8 0 900.67 936.72 182.91 o 16 8 0 102.33 118.74 70.32 o 17 8 0 5.89 -4.74 29.36 o 18 8 0 0.97 22.19 66.48 o 1 9 0 61.41 58.23 11.23 o 2 9 0 792.91 842.41 48.90 o 3 9 0 139.49 165.25 18.21 o 4 9 0 5225.54 6043.92 367.59 o 5 9 0 0.70 -0.18 7.37 o 6 9 0 242.06 161.29 21.12 o 7 9 0 27.88 16.30 8.69 o 8 9 0 14.35 16.08 12.59 o 9 9 0 6.21 47.05 16.45 o 10 9 0 232.13 276.60 50.08 o 11 9 0 522.84 554.21 73.90 o 12 9 0 4450.07 5034.09 234.28 o 13 9 0 32.45 10.45 43.48 o 14 9 0 308.67 234.56 81.72 o 15 9 0 124.37 45.80 41.56 o 16 9 0 21.71 -29.96 41.56 o 17 9 0 14.66 -26.23 62.85 o 0 10 0 361.49 466.16 48.72 o 1 10 0 204.88 218.70 25.62 o 2 10 0 162.65 201.42 25.46 o 3 10 0 461.04 450.51 39.51 o 4 10 0 507.53 596.09 42.44 o 5 10 0 132.00 124.69 19.61 o 6 10 0 205.98 155.05 22.93 o 7 10 0 261.37 246.54 30.38 o 8 10 0 22.99 52.57 21.05 o 9 10 0 106.39 117.80 30.59 o 10 10 0 84.30 97.16 26.73 o 11 10 0 180.70 153.15 34.74 o 12 10 0 12.58 70.69 31.23 o 13 10 0 26.16 -22.09 28.55 o 14 10 0 309.02 364.60 111.48 o 15 10 0 94.37 83.03 65.68 o 16 10 0 10.78 82.12 94.63 o 17 10 0 7.04 9.58 46.31 o 1 11 0 34.63 50.77 14.22 o 2 11 0 565.69 682.26 47.95 o 3 11 0 80.76 92.76 19.47 o 4 11 0 883.19 926.35 40.86 o 5 11 0 58.16 83.35 19.25 o 6 11 0 7.03 18.15 11.49 o 7 11 0 158.95 137.53 23.49 o 8 11 0 7.77 5.09 10.54 o 9 11 0 88.81 91.57 26.90 o 10 11 0 13.56 32.93 52.46 o 11 11 0 325.20 292.82 49.25 o 12 11 0 247.69 287.94 48.93 o 13 11 0 27.48 7.97 51.75 o 14 11 0 0.71 41.06 66.38 o 15 11 0 9.83 1.61 36.42 o 16 11 0 90.27 203.18 92.51 o 17 11 0 29.97 24.72 34.10 o 0 12 0 0.16 -2.20 9.08 o 1 12 0 193.02 205.74 24.80 o 2 12 0 1881.34 2234.05 102.90 o 3 12 0 62.06 51.81 22.36 o 4 12 0 547.40 665.76 45.07 o 5 12 0 2.04 8.08 12.83 o 6 12 0 955.53 791.42 57.27 o 7 12 0 24.42 29.20 15.65 o 8 12 0 391.65 444.65 52.83 o 9 12 0 23.57 14.89 13.97 o 10 12 0 428.32 530.05 62.51 o 11 12 0 174.13 121.29 26.21 o 12 12 0 132.61 217.11 81.01 o 13 12 0 7.59 12.91 51.96 o 14 12 0 10.22 -80.91 80.91 o 15 12 0 8.12 2.22 44.29 o 16 12 0 214.67 285.91 102.80 o 1 13 0 82.83 101.31 18.07 o 2 13 0 402.31 417.11 40.48 o 3 13 0 16.35 23.84 19.21 o 4 13 0 113.15 112.82 19.58 o 5 13 0 0.06 17.16 16.65 o 6 13 0 32.06 21.31 25.25 o 7 13 0 0.07 -4.23 16.41 o 8 13 0 79.40 93.50 21.69 o 9 13 0 26.94 15.16 12.41 o 10 13 0 10.67 12.17 12.27 o 11 13 0 86.42 38.74 28.15 o 12 13 0 100.03 149.82 90.60 o 13 13 0 112.38 128.43 82.83 o 14 13 0 29.41 44.89 43.28 o 15 13 0 14.23 84.04 87.06 o 0 14 0 12214.42 16223.91 571.16 o 1 14 0 92.05 192.41 30.32 o 2 14 0 1820.01 2008.09 91.03 o 3 14 0 37.85 38.18 14.70 o 4 14 0 4.07 16.98 12.33 o 5 14 0 0.56 21.44 25.43 o 6 14 0 1.59 10.36 32.03 o 7 14 0 24.42 29.70 21.64 o 8 14 0 33.44 21.01 14.94 o 9 14 0 2.70 15.52 13.74 o 10 14 0 1055.59 1064.15 139.22 o 11 14 0 196.21 312.44 100.99 o 12 14 0 0.02 -34.10 61.34 o 13 14 0 0.47 83.33 86.56 o 14 14 0 3.29 -7.97 47.52 o 15 14 0 0.29 -69.21 72.54 o 1 15 0 116.93 102.57 18.43 o 2 15 0 236.93 261.69 32.09 o 3 15 0 285.80 299.92 38.08 o 4 15 0 0.05 -4.29 14.61 o 5 15 0 27.66 22.71 12.26 o 6 15 0 206.74 227.15 55.12 o 7 15 0 4.95 11.29 67.24 o 8 15 0 943.93 885.50 108.94 o 9 15 0 471.95 412.09 109.46 o 10 15 0 176.42 63.28 100.68 o 11 15 0 48.07 65.66 43.83 o 12 15 0 5.16 15.98 38.93 o 13 15 0 1.04 -13.85 27.80 o 14 15 0 15.38 24.26 67.80 o 0 16 0 12669.13 16254.11 351.87 o 1 16 0 742.49 1066.36 72.16 o 2 16 0 3558.10 4335.71 132.92 o 3 16 0 63.07 54.46 30.63 o 4 16 0 270.13 284.12 35.68 o 5 16 0 39.42 2.09 31.63 o 6 16 0 312.79 304.27 63.55 o 7 16 0 113.05 111.90 32.38 o 8 16 0 996.72 843.56 154.96 o 9 16 0 284.13 263.42 67.08 o 10 16 0 444.73 288.74 72.01 o 11 16 0 27.18 -0.08 24.56 o 12 16 0 4.11 -74.13 138.92 o 13 16 0 23.09 113.91 52.90 o 1 17 0 73.01 78.51 19.13 o 2 17 0 63.42 115.75 23.34 o 3 17 0 12.55 -0.05 20.98 o 4 17 0 632.92 541.29 50.10 o 5 17 0 27.82 7.08 24.45 o 6 17 0 8.90 -24.92 24.92 o 7 17 0 37.77 -22.80 41.06 o 8 17 0 15.17 50.12 29.21 o 9 17 0 0.99 19.60 20.23 o 10 17 0 9.17 31.43 57.10 o 11 17 0 3.41 22.11 60.48 o 12 17 0 0.40 67.74 41.13 o 0 18 0 38.18 59.05 28.69 o 1 18 0 0.00 20.05 14.01 o 2 18 0 366.33 510.62 49.71 o 3 18 0 12.32 24.64 14.87 o 4 18 0 12.92 39.53 24.63 o 5 18 0 50.21 17.40 19.31 o 6 18 0 89.16 49.69 23.01 o 7 18 0 135.80 83.90 83.08 o 8 18 0 20.03 93.00 49.03 o 9 18 0 14.67 -16.12 27.84 o 10 18 0 0.00 -15.37 31.44 o 11 18 0 19.31 -33.33 33.33 o 1 19 0 50.21 54.01 17.42 o 2 19 0 3.17 -0.24 13.12 o 3 19 0 2.07 8.95 10.55 o 4 19 0 106.54 154.78 33.02 o 5 19 0 3.37 4.13 58.72 o 6 19 0 1.87 14.44 18.45 o 7 19 0 96.71 79.42 36.08 o 8 19 0 19.01 13.05 77.48 o 9 19 0 4.97 121.37 73.75 o 10 19 0 6.05 -31.88 31.88 o 0 20 0 67.81 127.51 43.82 o 1 20 0 1.92 16.00 13.95 o 2 20 0 17.57 45.49 35.25 o 3 20 0 270.43 359.77 47.32 o 4 20 0 1.00 15.07 23.79 o 5 20 0 243.96 299.83 50.57 o 6 20 0 0.39 -41.77 52.96 o 7 20 0 37.77 40.05 58.31 o 8 20 0 53.14 35.21 38.03 o 1 21 0 1.67 16.95 32.72 o 2 21 0 126.81 234.93 43.22 o 3 21 0 5.58 -8.75 25.38 o 4 21 0 289.82 399.63 81.42 o 5 21 0 45.35 96.50 53.53 o 6 21 0 114.23 82.46 51.35 o 0 22 0 35.56 180.38 97.56 o 1 22 0 5.16 138.27 191.63 o 2 22 0 77.54 69.37 57.25 o 3 22 0 337.95 351.24 55.70 o -19 1 1 6.71 -6.54 26.73 o -18 1 1 31.62 -44.05 44.05 o -17 1 1 11.77 9.87 80.91 o -16 1 1 244.11 260.39 67.15 o -15 1 1 0.98 -5.01 35.02 o -14 1 1 0.12 10.08 25.42 o -13 1 1 6.37 -12.59 34.35 o -12 1 1 749.81 796.17 104.63 o -11 1 1 9.33 26.54 20.29 o -10 1 1 6085.29 6598.72 194.51 o -9 1 1 0.34 3.21 12.66 o -8 1 1 141.74 118.75 27.54 o -7 1 1 0.46 -4.10 25.42 o -6 1 1 370.59 306.13 37.29 o -5 1 1 0.03 16.37 11.06 o -4 1 1 3302.06 2875.34 86.57 o -3 1 1 191.55 157.75 16.92 o -2 1 1 15481.72 11812.04 674.97 o 1 1 1 1247.29 1283.96 158.54 o 2 1 1 4646.25 5198.95 307.20 o 3 1 1 4246.06 4389.11 146.28 o 4 1 1 7778.20 8423.95 225.64 o 5 1 1 97.31 67.69 23.88 o 6 1 1 483.71 491.60 66.12 o 7 1 1 222.99 234.50 48.75 o 8 1 1 39.02 27.33 30.52 o 9 1 1 913.28 920.89 108.03 o 10 1 1 564.49 550.43 87.72 o 11 1 1 668.15 692.64 104.15 o 12 1 1 602.02 670.42 105.04 o 13 1 1 14.43 29.89 87.32 o 14 1 1 9.57 15.15 61.19 o 15 1 1 5.53 32.15 30.42 o 16 1 1 0.31 -29.99 29.99 o 17 1 1 28.37 7.74 28.20 o 18 1 1 25.30 0.50 24.07 o 19 1 1 228.01 260.17 80.98 o -19 2 1 5.93 80.10 60.93 o -18 2 1 7.45 2.72 38.74 o -17 2 1 2.41 8.69 26.43 o -16 2 1 7.58 3.48 32.84 o -15 2 1 32.49 76.39 43.68 o -14 2 1 12.51 10.56 23.68 o -13 2 1 0.14 8.40 29.33 o -12 2 1 21.87 41.23 33.39 o -11 2 1 12.29 3.43 16.50 o -10 2 1 5.32 -13.40 18.88 o -9 2 1 41.86 35.82 14.77 o -8 2 1 603.88 641.93 63.27 o -7 2 1 44.18 58.94 20.76 o -6 2 1 12.51 -1.90 12.94 o -5 2 1 72.54 71.96 21.29 o -4 2 1 1130.74 977.54 57.46 o -3 2 1 672.12 528.74 24.68 o -2 2 1 4194.65 3315.89 172.95 o -1 2 1 558.41 524.29 29.89 o 0 2 1 8259.97 7223.43 585.69 o 1 2 1 712.81 719.79 63.48 o 2 2 1 197.46 244.49 32.64 o 3 2 1 2.59 -12.74 15.05 o 4 2 1 5370.87 5726.01 188.33 o 5 2 1 2524.20 2524.10 137.14 o 6 2 1 836.41 901.66 88.38 o 7 2 1 216.42 213.36 49.27 o 8 2 1 793.05 774.08 113.24 o 9 2 1 179.95 149.69 46.36 o 10 2 1 48.36 79.11 35.79 o 11 2 1 18.01 18.80 23.46 o 12 2 1 300.35 402.87 78.70 o 13 2 1 862.91 811.20 118.02 o 14 2 1 35.36 14.02 35.11 o 15 2 1 99.59 65.57 32.27 o 16 2 1 1.79 60.68 75.36 o 17 2 1 279.49 258.18 82.84 o 18 2 1 11.95 -42.02 56.19 o 19 2 1 53.45 81.01 35.66 o -19 3 1 6.17 -10.29 38.74 o -18 3 1 33.05 21.59 42.37 o -17 3 1 2.15 -23.41 57.71 o -16 3 1 2.52 -9.28 24.31 o -15 3 1 16.45 21.36 24.74 o -14 3 1 17.79 13.82 35.65 o -13 3 1 30.73 47.70 29.63 o -12 3 1 1562.60 1508.85 145.40 o -11 3 1 8.54 8.10 13.26 o -10 3 1 3187.54 3604.66 166.62 o -9 3 1 21.21 -1.65 34.91 o -8 3 1 50.38 29.71 19.52 o -7 3 1 0.00 1.22 10.52 o -6 3 1 309.02 287.94 42.53 o -5 3 1 247.68 219.61 33.12 o -4 3 1 3298.68 2864.66 97.09 o -3 3 1 254.54 212.74 20.51 o -2 3 1 1739.32 1722.32 110.87 o -1 3 1 80.31 82.52 25.93 o 0 3 1 274.16 324.19 30.03 o 1 3 1 761.96 914.67 71.02 o 2 3 1 639.27 695.90 38.73 o 3 3 1 85.79 59.15 10.84 o 4 3 1 695.76 752.16 68.75 o 5 3 1 1411.96 1409.85 101.06 o 6 3 1 446.75 389.47 59.42 o 7 3 1 66.21 41.25 17.25 o 8 3 1 20.76 5.24 23.80 o 9 3 1 27.55 26.62 23.05 o 10 3 1 6.36 19.27 22.08 o 11 3 1 10.62 -19.38 19.38 o 12 3 1 68.49 97.29 45.46 o 13 3 1 18.35 38.19 28.35 o 14 3 1 43.89 20.70 34.34 o 15 3 1 48.02 96.72 68.85 o 16 3 1 146.72 138.52 49.58 o 17 3 1 271.62 315.04 87.74 o 18 3 1 15.68 30.71 20.49 o -19 4 1 11.00 -76.87 76.87 o -18 4 1 5.66 13.32 26.13 o -17 4 1 11.14 98.87 64.47 o -16 4 1 7.14 3.53 22.70 o -15 4 1 32.54 30.97 21.19 o -14 4 1 59.28 48.93 47.82 o -13 4 1 43.28 39.35 40.86 o -12 4 1 106.30 112.59 57.30 o -11 4 1 0.01 7.85 24.21 o -10 4 1 244.36 204.33 50.17 o -9 4 1 119.99 84.19 27.96 o -8 4 1 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