# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_I _shelx_title ' ' _shelx_refln_list_code 4 _shelx_F_calc_maximum 370.29 _exptl_crystal_F_000 944.00 _reflns_d_resolution_high 0.7696 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 7.8813 _cell_length_b 16.3549 _cell_length_c 17.2276 _cell_angle_alpha 117.131 _cell_angle_beta 95.273 _cell_angle_gamma 93.091 _shelx_F_squared_multiplier 1.000 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 17804.22 23331.04 283.28 o 2 0 0 6804.91 8803.14 102.09 o 3 0 0 11.43 8.29 6.29 o 4 0 0 38.41 104.63 27.92 o 5 0 0 43.64 28.38 10.96 o 6 0 0 31.34 31.47 13.27 o 7 0 0 356.27 300.70 47.19 o 8 0 0 28.49 48.12 34.69 o 9 0 0 55.24 84.30 41.78 o 10 0 0 9.73 39.91 49.98 o -10 1 0 49.96 68.63 47.00 o -9 1 0 278.35 229.03 58.56 o -8 1 0 95.91 53.19 23.73 o -7 1 0 190.62 220.65 32.71 o -6 1 0 304.86 328.15 26.92 o -5 1 0 631.52 588.89 39.72 o -4 1 0 1288.87 1551.92 119.09 o -3 1 0 92.68 95.79 10.95 o -2 1 0 1954.93 1824.40 31.97 o -1 1 0 8326.45 9536.51 178.30 o 0 1 0 1176.59 -0.83 1.17 o 1 1 0 8179.75 9518.54 101.92 o 2 1 0 12607.79 13059.89 143.46 o 3 1 0 764.77 778.64 26.69 o 4 1 0 600.96 678.47 62.68 o 5 1 0 33.91 33.33 14.48 o 6 1 0 596.64 594.27 34.52 o 7 1 0 275.50 258.18 33.86 o 8 1 0 79.06 62.29 37.30 o 9 1 0 25.03 -3.36 38.79 o -10 2 0 0.68 -14.55 35.06 o -9 2 0 15.02 9.59 22.11 o -8 2 0 425.09 386.07 45.62 o -7 2 0 221.04 281.23 60.24 o -6 2 0 32.46 46.00 19.17 o -5 2 0 662.61 595.08 33.21 o -4 2 0 173.93 181.43 16.18 o -3 2 0 300.56 265.82 14.46 o -2 2 0 14706.58 16112.42 171.03 o -1 2 0 3362.04 3005.18 39.94 o 0 2 0 899.31 962.09 18.13 o 1 2 0 2185.60 2216.05 58.75 o 2 2 0 7882.14 8586.26 101.61 o 3 2 0 13.23 12.53 7.02 o 4 2 0 2926.02 2867.23 57.29 o 5 2 0 11.65 7.26 10.67 o 6 2 0 9.92 10.77 15.93 o 7 2 0 21.94 38.12 22.57 o 8 2 0 13.78 35.44 35.44 o 9 2 0 3.70 15.67 42.90 o -10 3 0 6.19 39.91 38.79 o -9 3 0 356.89 432.34 51.88 o -8 3 0 38.88 140.58 60.43 o -7 3 0 50.54 35.34 19.53 o -6 3 0 93.86 139.95 27.15 o -5 3 0 2813.29 2738.20 57.76 o -4 3 0 1.86 45.98 27.23 o -3 3 0 1363.91 1290.90 29.58 o -2 3 0 1839.03 1981.09 34.84 o -1 3 0 1051.40 923.57 21.16 o 0 3 0 4878.00 5446.58 65.55 o 1 3 0 277.94 286.50 19.01 o 2 3 0 118.44 72.37 14.68 o 3 3 0 6393.26 6304.29 87.54 o 4 3 0 21.18 59.13 12.06 o 5 3 0 1.01 -9.45 11.74 o 6 3 0 737.91 658.37 67.52 o 7 3 0 1080.79 1031.31 99.60 o 8 3 0 21.54 23.13 39.17 o 9 3 0 36.77 72.36 40.29 o -10 4 0 1.33 78.20 74.60 o -9 4 0 12.54 35.80 40.66 o -8 4 0 45.04 90.03 26.37 o -7 4 0 191.43 214.30 33.94 o -6 4 0 246.40 256.04 35.68 o -5 4 0 589.26 530.42 41.35 o -4 4 0 1185.74 1145.57 32.02 o -3 4 0 4215.48 4281.55 80.78 o -2 4 0 4980.13 5480.57 73.66 o -1 4 0 2801.37 2725.58 43.94 o 0 4 0 218.21 370.89 14.69 o 1 4 0 2334.95 2169.41 53.28 o 2 4 0 24.94 33.12 12.07 o 3 4 0 597.86 544.00 37.24 o 4 4 0 169.16 203.53 17.35 o 5 4 0 444.75 441.76 41.36 o 6 4 0 317.76 348.01 42.59 o 7 4 0 33.23 36.75 24.95 o 8 4 0 28.78 18.28 30.59 o 9 4 0 88.03 88.40 48.87 o -10 5 0 2.06 -5.66 24.64 o -9 5 0 312.97 273.21 44.65 o -8 5 0 202.13 190.75 35.85 o -7 5 0 73.75 84.61 24.66 o -6 5 0 66.41 73.45 21.86 o -5 5 0 2080.04 1867.98 68.94 o -4 5 0 635.63 590.60 24.58 o -3 5 0 185.35 256.41 15.97 o -2 5 0 725.26 709.01 22.59 o -1 5 0 476.00 493.79 18.75 o 0 5 0 11.17 21.49 13.59 o 1 5 0 676.39 745.87 53.53 o 2 5 0 634.49 658.92 36.51 o 3 5 0 183.86 200.66 30.21 o 4 5 0 302.88 234.67 30.59 o 5 5 0 1.09 -19.63 15.68 o 6 5 0 54.77 40.26 24.01 o 7 5 0 921.60 819.65 65.58 o 8 5 0 48.16 63.10 29.41 o 9 5 0 30.52 95.12 45.88 o -9 6 0 51.81 12.75 50.73 o -8 6 0 17.33 21.79 26.86 o -7 6 0 5.14 51.42 21.99 o -6 6 0 441.22 517.05 48.81 o -5 6 0 61.80 77.06 21.08 o -4 6 0 418.27 343.29 19.81 o -3 6 0 2907.93 3099.04 56.82 o -2 6 0 30596.77 34417.59 359.02 o -1 6 0 3574.05 4041.66 64.47 o 0 6 0 753.37 863.06 45.96 o 1 6 0 4739.39 5004.25 70.69 o 2 6 0 792.60 707.37 69.01 o 3 6 0 1324.84 1162.47 51.54 o 4 6 0 79.12 74.15 23.50 o 5 6 0 0.28 -1.97 18.02 o 6 6 0 441.33 437.12 49.57 o 7 6 0 118.35 132.80 33.21 o 8 6 0 17.06 6.81 25.76 o 9 6 0 11.66 51.48 46.63 o -9 7 0 6.06 -16.65 21.13 o -8 7 0 120.56 113.29 30.33 o -7 7 0 94.17 134.02 29.48 o -6 7 0 335.19 391.96 43.81 o -5 7 0 128.06 142.93 27.03 o -4 7 0 66.43 70.21 20.52 o -3 7 0 499.82 465.36 23.49 o -2 7 0 7.15 9.39 11.06 o -1 7 0 6003.79 6676.07 95.59 o 0 7 0 9204.25 9217.96 145.60 o 1 7 0 6061.73 6156.44 85.94 o 2 7 0 105.71 123.87 48.12 o 3 7 0 345.31 354.20 37.59 o 4 7 0 398.41 404.03 42.26 o 5 7 0 194.86 184.37 38.98 o 6 7 0 4.14 -1.73 25.37 o 7 7 0 120.60 66.49 28.78 o 8 7 0 8.31 7.07 27.60 o -9 8 0 59.50 102.65 32.13 o -8 8 0 121.22 214.68 40.08 o -7 8 0 648.90 685.32 62.34 o -6 8 0 359.23 335.80 42.31 o -5 8 0 323.46 284.61 37.09 o -4 8 0 854.04 796.98 57.26 o -3 8 0 205.68 242.12 19.78 o -2 8 0 2992.52 2706.83 64.59 o -1 8 0 387.37 339.95 27.75 o 0 8 0 1476.35 1611.61 40.35 o 1 8 0 91.90 134.70 11.52 o 2 8 0 4915.34 5086.36 119.88 o 3 8 0 107.84 136.23 27.55 o 4 8 0 106.59 94.13 25.81 o 5 8 0 268.72 193.41 36.70 o 6 8 0 89.08 135.72 35.48 o 7 8 0 15.80 9.04 24.78 o 8 8 0 7.49 -4.87 26.71 o -9 9 0 34.31 29.87 22.96 o -8 9 0 35.49 53.36 26.58 o -7 9 0 186.42 236.06 47.93 o -6 9 0 271.55 229.20 38.11 o -5 9 0 498.62 463.83 53.90 o -4 9 0 209.89 120.66 26.24 o -3 9 0 37.33 50.18 12.62 o -2 9 0 1030.98 1068.33 36.65 o -1 9 0 77.64 121.66 16.02 o 0 9 0 607.19 540.18 26.21 o 1 9 0 3222.75 3062.41 89.02 o 2 9 0 196.70 196.41 37.30 o 3 9 0 570.79 487.44 46.03 o 4 9 0 1809.68 1628.15 75.04 o 5 9 0 1111.31 1047.98 72.85 o 6 9 0 0.83 31.91 38.79 o 7 9 0 12.85 21.80 26.59 o 8 9 0 118.30 113.88 41.22 o -9 10 0 18.05 87.10 32.50 o -8 10 0 125.55 130.92 33.32 o -7 10 0 54.11 61.26 29.65 o -6 10 0 1303.73 1323.90 79.71 o -5 10 0 56.21 91.52 26.62 o -4 10 0 91.96 109.46 25.58 o -3 10 0 0.67 0.91 14.09 o -2 10 0 327.36 355.21 26.38 o -1 10 0 636.66 653.89 39.39 o 0 10 0 32.02 46.21 12.39 o 1 10 0 123.88 136.55 43.83 o 2 10 0 611.70 597.95 49.96 o 3 10 0 477.32 433.66 49.42 o 4 10 0 137.81 175.87 33.95 o 5 10 0 20.02 43.55 25.86 o 6 10 0 115.17 146.36 37.88 o 7 10 0 23.93 8.13 27.51 o 8 10 0 20.11 29.10 47.75 o -8 11 0 27.12 88.32 34.84 o -7 11 0 416.57 464.57 59.26 o -6 11 0 56.98 113.96 30.86 o -5 11 0 921.81 875.59 64.16 o -4 11 0 1135.42 975.50 61.98 o -3 11 0 588.25 594.57 46.98 o -2 11 0 25.44 38.49 13.73 o -1 11 0 255.78 256.87 27.14 o 0 11 0 2.62 5.45 16.67 o 1 11 0 184.63 162.86 28.28 o 2 11 0 33.68 34.57 19.06 o 3 11 0 215.25 262.47 57.07 o 4 11 0 398.31 408.62 50.30 o 5 11 0 670.18 715.55 68.69 o 6 11 0 23.10 42.05 29.57 o 7 11 0 12.26 40.62 40.66 o -8 12 0 9.46 26.17 46.25 o -7 12 0 1.31 4.01 25.92 o -6 12 0 1189.26 1434.18 164.87 o -5 12 0 1934.27 1851.92 83.83 o -4 12 0 1293.48 1411.90 140.07 o -3 12 0 221.88 166.79 31.07 o -2 12 0 6.51 16.81 13.36 o -1 12 0 69.59 84.35 23.61 o 0 12 0 289.26 274.14 36.13 o 1 12 0 171.40 186.50 32.45 o 2 12 0 80.63 84.99 26.28 o 3 12 0 24.77 7.50 21.62 o 4 12 0 196.98 215.74 38.90 o 5 12 0 63.38 61.30 31.23 o 6 12 0 14.74 31.74 29.93 o 7 12 0 65.91 61.17 48.12 o -8 13 0 41.82 99.97 52.22 o -7 13 0 17.30 40.46 29.30 o -6 13 0 18.26 48.49 27.45 o -5 13 0 20.96 41.58 34.32 o -4 13 0 287.52 229.07 37.55 o -3 13 0 608.15 664.03 72.18 o -2 13 0 225.60 244.81 34.56 o -1 13 0 713.91 626.18 53.52 o 0 13 0 1.42 9.93 17.38 o 1 13 0 378.18 409.85 48.87 o 2 13 0 110.02 77.07 49.61 o 3 13 0 15.70 39.58 27.04 o 4 13 0 0.98 38.29 26.67 o 5 13 0 72.15 105.87 35.80 o 6 13 0 0.73 56.69 31.27 o -7 14 0 1.58 3.18 25.96 o -6 14 0 56.63 133.27 35.30 o -5 14 0 51.20 52.28 29.47 o -4 14 0 654.15 558.83 90.83 o -3 14 0 610.09 584.37 52.38 o -2 14 0 95.85 93.63 39.91 o -1 14 0 795.58 742.34 70.13 o 0 14 0 518.78 553.22 55.58 o 1 14 0 24.61 33.63 20.87 o 2 14 0 3.17 22.72 21.82 o 3 14 0 151.80 224.40 54.09 o 4 14 0 64.13 111.74 37.32 o 5 14 0 0.02 0.41 22.67 o -7 15 0 1.85 55.03 30.16 o -6 15 0 55.42 77.99 60.61 o -5 15 0 23.80 69.16 29.45 o -4 15 0 66.27 55.59 28.16 o -3 15 0 188.41 142.49 50.36 o -2 15 0 399.47 389.05 71.99 o -1 15 0 535.60 580.50 57.62 o 0 15 0 9.08 37.42 23.07 o 1 15 0 707.94 695.08 66.47 o 2 15 0 792.34 871.60 74.09 o 3 15 0 343.74 454.50 57.72 o 4 15 0 24.36 8.61 26.75 o 5 15 0 47.17 35.36 30.59 o -6 16 0 98.04 87.76 55.21 o -5 16 0 0.28 1.82 24.69 o -4 16 0 32.99 3.73 33.94 o -3 16 0 0.56 -1.12 29.10 o -2 16 0 77.96 110.04 45.13 o -1 16 0 13.25 1.49 30.96 o 0 16 0 148.62 114.25 37.49 o 1 16 0 107.34 95.33 32.45 o 2 16 0 47.31 65.65 31.11 o 3 16 0 101.86 72.16 50.36 o 4 16 0 153.87 147.96 36.92 o -5 17 0 174.18 89.15 44.39 o -4 17 0 2.43 -26.86 36.18 o -3 17 0 22.42 32.08 37.30 o -2 17 0 7.98 -18.65 29.84 o -1 17 0 50.75 55.95 44.02 o 0 17 0 21.94 33.79 25.48 o 1 17 0 56.05 83.44 29.92 o 2 17 0 82.88 198.08 40.83 o 3 17 0 227.32 275.74 49.98 o -4 18 0 126.53 246.19 66.77 o -3 18 0 52.92 133.91 50.73 o -2 18 0 2.83 -7.09 30.96 o -1 18 0 78.71 61.55 47.37 o 0 18 0 1.49 9.70 34.32 o 1 18 0 0.88 17.28 29.12 o 2 18 0 19.59 69.75 41.40 o 0 -19 1 43.21 117.87 48.87 o 1 -19 1 28.73 71.25 47.00 o 2 -19 1 151.88 98.10 52.60 o -2 -18 1 12.91 -5.25 25.49 o -1 -18 1 4.00 -7.15 24.48 o 0 -18 1 70.70 24.62 35.06 o 1 -18 1 225.26 237.24 67.52 o 2 -18 1 87.31 95.12 49.61 o 3 -18 1 78.18 31.33 39.91 o 4 -18 1 36.95 39.54 45.51 o -3 -17 1 100.76 177.61 49.80 o -2 -17 1 2.02 17.82 30.21 o -1 -17 1 51.96 68.02 28.46 o 0 -17 1 266.31 192.12 37.32 o 1 -17 1 20.22 37.67 37.67 o 2 -17 1 315.39 262.23 67.14 o 3 -17 1 196.36 166.74 54.83 o 4 -17 1 356.50 424.12 83.56 o 5 -17 1 6.48 13.52 29.39 o -4 -16 1 53.96 87.33 28.72 o -3 -16 1 367.05 379.97 55.25 o -2 -16 1 48.30 63.00 28.05 o -1 -16 1 8.35 9.78 21.42 o 0 -16 1 10.25 -23.16 19.90 o 1 -16 1 916.15 945.59 111.90 o 2 -16 1 693.01 694.18 101.83 o 3 -16 1 223.05 170.47 54.09 o 4 -16 1 1.85 -0.26 21.59 o 5 -16 1 151.68 198.37 40.79 o 6 -16 1 39.31 14.74 30.05 o -5 -15 1 20.65 43.72 39.17 o -4 -15 1 90.96 95.98 33.49 o -3 -15 1 4.61 24.11 23.29 o -2 -15 1 47.76 34.98 24.00 o -1 -15 1 90.04 91.09 29.10 o 0 -15 1 390.13 381.12 47.66 o 1 -15 1 39.48 23.45 18.97 o 2 -15 1 123.40 151.82 49.61 o 3 -15 1 148.90 197.70 51.85 o 4 -15 1 423.62 338.87 46.34 o 5 -15 1 95.92 100.87 31.37 o 6 -15 1 44.96 97.21 53.15 o 7 -15 1 131.60 105.43 37.41 o -6 -14 1 133.96 126.29 39.35 o -5 -14 1 116.85 123.04 37.86 o -4 -14 1 0.02 23.06 24.42 o -3 -14 1 309.36 313.12 55.02 o -2 -14 1 277.72 316.49 44.54 o -1 -14 1 946.62 850.05 66.61 o 0 -14 1 114.96 146.83 29.81 o 1 -14 1 112.81 128.98 28.13 o 2 -14 1 20.20 65.65 33.20 o 3 -14 1 383.84 361.51 43.27 o 4 -14 1 370.29 351.17 44.92 o 5 -14 1 90.55 108.21 32.10 o 6 -14 1 36.81 9.12 25.61 o 7 -14 1 94.79 157.81 39.77 o -6 -13 1 2.77 43.30 35.62 o -5 -13 1 0.29 -0.93 38.98 o -4 -13 1 478.99 482.94 70.69 o -3 -13 1 375.83 399.43 52.41 o -2 -13 1 186.26 130.75 29.41 o -1 -13 1 530.10 553.58 53.75 o 0 -13 1 2315.93 2377.98 89.37 o 1 -13 1 774.85 740.34 54.68 o 2 -13 1 3.11 -15.49 13.53 o 3 -13 1 1116.65 1036.86 63.35 o 4 -13 1 9.33 40.63 24.00 o 5 -13 1 27.85 38.52 24.20 o 6 -13 1 10.82 17.44 25.40 o 7 -13 1 10.06 -4.60 25.70 o 8 -13 1 133.26 196.53 46.01 o -7 -12 1 2.35 24.95 31.60 o -6 -12 1 2.91 18.69 25.05 o -5 -12 1 36.20 109.83 38.98 o -4 -12 1 4.96 -0.81 20.06 o -3 -12 1 229.96 299.05 41.88 o -2 -12 1 641.74 651.32 55.06 o -1 -12 1 1903.49 1973.14 79.79 o 0 -12 1 731.39 738.51 53.15 o 1 -12 1 2.43 2.93 11.23 o 2 -12 1 726.17 777.59 39.51 o 3 -12 1 162.47 144.03 28.61 o 4 -12 1 542.94 497.08 112.28 o 5 -12 1 3.23 -1.19 24.43 o 6 -12 1 48.47 47.69 27.07 o 7 -12 1 28.59 47.07 53.34 o 8 -12 1 8.93 36.06 31.60 o -7 -11 1 10.84 32.95 31.78 o -6 -11 1 7.56 4.67 25.52 o -5 -11 1 114.43 78.68 31.37 o -4 -11 1 13.03 -6.49 20.00 o -3 -11 1 7.84 28.97 20.66 o -2 -11 1 154.39 91.55 23.72 o -1 -11 1 142.01 206.81 30.96 o 0 -11 1 3828.90 3466.47 154.06 o 1 -11 1 2259.90 2280.28 58.51 o 2 -11 1 860.68 739.25 36.33 o 3 -11 1 982.43 964.76 56.19 o 4 -11 1 867.22 881.13 184.27 o 5 -11 1 175.64 131.44 31.78 o 6 -11 1 340.80 490.40 92.69 o 7 -11 1 1.95 -2.76 24.76 o 8 -11 1 76.34 134.86 35.74 o -8 -10 1 6.25 61.52 32.31 o -7 -10 1 4.44 47.75 30.45 o -6 -10 1 270.43 246.29 43.72 o -5 -10 1 353.83 303.25 52.78 o -4 -10 1 32.95 11.52 22.41 o -3 -10 1 415.88 389.67 44.84 o -2 -10 1 1.06 19.65 16.62 o -1 -10 1 1960.81 1901.02 185.58 o 0 -10 1 906.09 805.58 48.56 o 1 -10 1 375.36 419.12 40.58 o 2 -10 1 552.80 496.77 29.01 o 3 -10 1 3478.52 3497.35 98.62 o 4 -10 1 32.14 27.45 18.65 o 5 -10 1 227.61 230.66 61.17 o 6 -10 1 13.40 -15.85 29.28 o 7 -10 1 194.63 231.65 42.64 o 8 -10 1 0.18 -10.66 23.08 o 9 -10 1 3.33 -0.65 27.33 o -8 -9 1 19.87 32.44 30.54 o -7 -9 1 48.10 43.93 28.98 o -6 -9 1 140.17 145.65 34.79 o -5 -9 1 37.98 28.46 24.01 o -4 -9 1 74.46 54.19 48.49 o -3 -9 1 259.38 301.92 37.53 o -2 -9 1 1.83 4.65 16.67 o -1 -9 1 185.99 183.79 22.39 o 0 -9 1 1777.88 1612.99 42.26 o 1 -9 1 631.37 658.12 28.33 o 2 -9 1 882.08 886.72 48.25 o 3 -9 1 3.84 -5.89 12.51 o 4 -9 1 361.34 375.20 40.05 o 5 -9 1 24.60 22.81 18.69 o 6 -9 1 552.13 515.09 54.36 o 7 -9 1 289.68 361.76 50.54 o 8 -9 1 91.25 127.71 39.73 o 9 -9 1 1.03 -20.00 42.90 o -8 -8 1 101.22 61.08 33.01 o -7 -8 1 57.08 49.40 28.13 o -6 -8 1 59.84 57.80 25.72 o -5 -8 1 1451.61 1437.50 119.36 o -4 -8 1 454.17 456.35 45.57 o -3 -8 1 83.05 82.56 22.49 o -2 -8 1 3478.27 3427.69 141.00 o -1 -8 1 728.22 851.64 25.67 o 0 -8 1 8629.77 10557.26 136.82 o 1 -8 1 8.28 -1.67 9.54 o 2 -8 1 8.33 11.38 8.93 o 3 -8 1 110.74 119.83 20.86 o 4 -8 1 242.57 198.23 37.86 o 5 -8 1 518.82 556.47 48.40 o 6 -8 1 0.61 16.21 18.86 o 7 -8 1 1855.16 1901.60 99.78 o 8 -8 1 826.87 816.48 76.28 o 9 -8 1 64.42 66.23 31.30 o -9 -7 1 27.52 27.60 50.73 o -8 -7 1 0.78 29.80 29.92 o -7 -7 1 4.99 49.52 27.60 o -6 -7 1 799.20 784.67 64.23 o -5 -7 1 216.22 246.59 37.81 o -4 -7 1 32.26 27.53 18.62 o -3 -7 1 1387.53 1292.51 104.07 o -2 -7 1 7413.99 7366.81 142.69 o -1 -7 1 2133.75 2068.54 40.14 o 0 -7 1 1878.13 1823.00 40.26 o 1 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