# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_I _shelx_title ' x in P1 New: Pc' _shelx_refln_list_code 4 _shelx_F_calc_maximum 104.56 _exptl_crystal_F_000 275.94 _reflns_d_resolution_high 0.7644 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' 'x, -y, z+1/2' _cell_length_a 4.8362 _cell_length_b 10.5820 _cell_length_c 10.1164 _cell_angle_alpha 90.000 _cell_angle_beta 102.183 _cell_angle_gamma 90.000 _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 2 -12 4.23 -6.96 14.37 o -1 3 -12 7.13 0.18 14.46 o 0 3 -12 0.98 19.11 15.16 o 1 4 -12 45.38 47.95 19.67 o 0 5 -12 29.15 14.45 17.16 o 1 5 -12 55.49 49.51 20.36 o 2 5 -12 28.50 26.73 19.13 o -2 1 -11 121.03 113.07 21.88 o -1 1 -11 277.99 285.02 24.80 o -2 2 -11 5.80 14.24 16.56 o -1 2 -11 21.66 14.26 13.75 o 0 2 -11 8.71 17.44 12.86 o -2 3 -11 73.52 21.04 16.94 o -1 3 -11 173.20 115.67 20.42 o 0 3 -11 120.91 124.94 20.44 o 1 3 -11 290.10 311.59 26.98 o -1 4 -11 18.08 17.61 16.46 o 0 4 -11 5.35 -3.14 13.40 o 1 4 -11 10.90 20.26 15.95 o 2 4 -11 11.60 15.71 16.16 o -1 5 -11 76.87 49.92 18.47 o 0 5 -11 83.84 80.30 20.37 o 1 5 -11 155.80 132.26 23.68 o 2 5 -11 80.98 82.37 21.57 o -1 6 -11 10.03 -7.30 15.39 o 0 6 -11 92.14 68.02 21.61 o 1 6 -11 52.84 75.30 22.32 o 2 6 -11 56.35 51.98 21.71 o 3 6 -11 33.56 13.92 19.24 o 0 7 -11 57.80 54.05 20.99 o 1 7 -11 16.75 24.73 19.92 o 2 7 -11 7.70 20.81 20.75 o -3 0 -10 72.12 41.37 19.54 o -2 0 -10 57.58 63.13 17.40 o -1 0 -10 253.41 274.31 22.84 o -3 1 -10 0.15 -10.90 10.90 o -2 1 -10 8.07 13.29 14.34 o -1 1 -10 6.38 9.01 11.37 o 0 1 -10 56.56 49.62 12.43 o -2 2 -10 142.40 114.86 21.37 o -1 2 -10 241.11 275.85 24.12 o 0 2 -10 469.89 465.97 30.40 o 1 2 -10 200.41 222.95 20.54 o -2 3 -10 59.16 17.22 16.48 o -1 3 -10 0.75 -2.48 12.47 o 0 3 -10 119.45 141.66 19.68 o 1 3 -10 46.37 53.61 15.06 o 2 3 -10 34.65 46.26 15.77 o -2 4 -10 123.67 68.08 19.25 o -1 4 -10 166.19 123.97 21.18 o 0 4 -10 325.18 332.99 28.07 o 1 4 -10 314.26 371.40 29.75 o 2 4 -10 375.34 429.35 32.30 o 3 4 -10 301.40 322.62 29.37 o -2 5 -10 17.30 -0.20 14.76 o -1 5 -10 48.76 55.67 18.38 o 0 5 -10 8.09 -5.87 14.11 o 1 5 -10 22.85 38.48 16.86 o 2 5 -10 2.93 5.40 15.04 o 3 5 -10 15.65 14.27 16.71 o 4 5 -10 7.65 16.83 18.47 o -2 6 -10 32.00 23.95 17.74 o -1 6 -10 84.91 88.03 20.79 o 0 6 -10 35.16 30.40 18.50 o 1 6 -10 109.86 94.22 22.92 o 2 6 -10 28.76 27.19 17.68 o 3 6 -10 64.81 40.82 21.03 o -1 7 -10 19.58 28.03 18.48 o 0 7 -10 8.69 -10.68 15.33 o 1 7 -10 30.20 33.18 19.25 o 2 7 -10 22.04 19.91 19.82 o 3 7 -10 9.56 -6.51 18.12 o 0 8 -10 10.31 -3.45 17.06 o 1 8 -10 48.13 32.79 20.53 o 2 8 -10 10.06 -1.52 19.72 o 1 9 -10 59.30 42.36 22.84 o -3 1 -9 38.15 38.94 12.40 o -2 1 -9 281.60 276.21 17.35 o -1 1 -9 137.82 145.41 11.64 o 0 1 -9 42.88 48.49 11.69 o -3 2 -9 12.25 4.53 12.12 o -2 2 -9 7.36 1.72 8.84 o -1 2 -9 86.75 93.65 16.55 o 0 2 -9 79.60 87.82 14.77 o 1 2 -9 135.81 142.11 17.00 o 2 2 -9 44.48 41.94 12.80 o -3 3 -9 112.48 64.81 19.81 o -1 3 -9 580.62 577.39 34.68 o 0 3 -9 203.34 220.19 21.72 o 1 3 -9 1262.29 1287.73 57.56 o 2 3 -9 361.28 373.94 27.00 o 3 3 -9 367.85 383.69 28.55 o -3 4 -9 10.07 10.61 16.07 o -2 4 -9 13.39 11.64 14.02 o -1 4 -9 74.37 76.01 17.22 o 0 4 -9 62.50 53.24 16.26 o 1 4 -9 102.93 105.20 18.75 o 2 4 -9 50.86 44.20 15.53 o 3 4 -9 45.18 55.04 17.40 o 4 4 -9 60.74 59.24 17.60 o -3 5 -9 27.46 19.33 17.71 o -2 5 -9 102.07 75.59 19.34 o -1 5 -9 192.94 229.40 23.81 o 0 5 -9 45.37 48.19 15.93 o 1 5 -9 417.34 449.12 32.66 o 2 5 -9 273.22 313.32 28.33 o 3 5 -9 142.80 135.57 24.11 o 4 5 -9 155.38 124.79 23.01 o -2 6 -9 4.31 2.83 15.00 o -1 6 -9 0.79 -1.13 13.72 o 0 6 -9 55.44 72.47 18.93 o 1 6 -9 13.10 21.57 15.22 o 2 6 -9 28.47 28.12 16.68 o 3 6 -9 21.60 23.83 18.36 o 4 6 -9 32.31 24.12 18.46 o -2 7 -9 55.53 39.32 18.54 o -1 7 -9 55.21 60.40 19.23 o 0 7 -9 80.00 77.81 20.26 o 1 7 -9 120.80 121.68 23.47 o 2 7 -9 105.20 89.43 22.28 o 3 7 -9 146.69 137.52 27.50 o 4 7 -9 37.96 32.28 21.21 o -1 8 -9 85.67 53.32 20.21 o 0 8 -9 112.92 79.18 21.87 o 1 8 -9 36.65 35.45 20.15 o 2 8 -9 54.59 66.48 22.45 o 3 8 -9 45.69 84.75 25.84 o -1 9 -9 7.38 8.00 9.53 o 0 9 -9 26.78 14.63 18.70 o 1 9 -9 19.75 21.88 19.40 o 2 9 -9 28.51 32.47 21.87 o 1 10 -9 34.62 29.09 22.43 o -4 0 -8 13.49 2.33 15.36 o -3 0 -8 81.59 78.04 18.83 o -2 0 -8 93.27 95.31 16.21 o -1 0 -8 590.92 535.69 29.25 o 0 0 -8 0.56 -3.34 6.83 o -4 1 -8 3.13 3.27 11.53 o -3 1 -8 0.36 -1.74 9.45 o -2 1 -8 29.40 29.93 8.79 o -1 1 -8 56.56 60.37 8.37 o 0 1 -8 63.18 57.55 7.56 o 1 1 -8 220.66 229.45 18.21 o 2 1 -8 163.02 161.69 16.37 o -4 2 -8 66.88 40.08 13.08 o -3 2 -8 246.01 263.97 18.23 o -2 2 -8 371.25 394.70 19.31 o -1 2 -8 973.29 970.16 45.59 o 0 2 -8 322.10 331.43 23.03 o 1 2 -8 1070.04 1038.95 47.38 o 3 2 -8 154.91 163.15 17.75 o -3 3 -8 24.79 11.38 10.34 o -2 3 -8 118.62 124.55 12.65 o -1 3 -8 50.50 52.06 13.30 o 0 3 -8 222.36 233.25 21.05 o 1 3 -8 103.26 93.21 16.02 o 2 3 -8 47.55 70.04 14.90 o 3 3 -8 35.95 42.07 13.46 o 4 3 -8 4.49 -2.14 10.70 o -3 4 -8 171.20 108.67 21.96 o -2 4 -8 179.98 223.22 22.81 o -1 4 -8 383.22 374.74 26.50 o 0 4 -8 365.68 376.87 26.45 o 1 4 -8 283.79 307.56 24.72 o 2 4 -8 580.41 596.81 34.52 o 3 4 -8 74.03 98.70 17.77 o 4 4 -8 223.44 255.84 23.67 o 5 4 -8 57.48 53.93 16.92 o -3 5 -8 7.56 12.17 15.78 o -2 5 -8 5.53 14.35 12.97 o -1 5 -8 2.54 -7.59 9.64 o 0 5 -8 192.46 221.78 22.61 o 1 5 -8 100.39 100.86 18.00 o 2 5 -8 81.79 77.28 17.52 o 3 5 -8 141.20 164.55 22.84 o 4 5 -8 67.36 94.25 19.10 o 5 5 -8 58.43 62.07 18.96 o -3 6 -8 84.61 48.63 19.26 o -2 6 -8 95.46 83.45 20.34 o -1 6 -8 214.30 230.69 23.99 o 0 6 -8 89.60 96.43 19.11 o 1 6 -8 356.10 395.16 30.95 o 2 6 -8 205.20 257.28 26.58 o 3 6 -8 145.70 169.44 25.33 o 4 6 -8 137.29 129.51 23.66 o -3 7 -8 8.52 12.54 17.22 o -2 7 -8 24.29 14.52 15.61 o -1 7 -8 7.74 12.29 14.37 o 0 7 -8 103.07 120.63 21.91 o 1 7 -8 68.49 58.10 18.00 o 2 7 -8 19.60 17.74 15.84 o 3 7 -8 60.47 80.89 21.66 o 4 7 -8 28.65 29.26 19.50 o -2 8 -8 26.31 32.39 9.58 o -1 8 -8 125.55 123.24 23.21 o 0 8 -8 36.87 57.14 18.56 o 1 8 -8 259.30 312.25 30.08 o 2 8 -8 122.47 138.11 25.37 o 3 8 -8 111.02 91.85 24.48 o 4 8 -8 132.17 137.57 28.47 o -2 9 -8 69.22 55.82 11.35 o -1 9 -8 61.91 40.12 10.85 o 0 9 -8 125.98 132.29 25.99 o 1 9 -8 96.62 92.22 23.47 o 2 9 -8 34.11 47.69 21.37 o 3 9 -8 36.84 27.28 23.65 o -1 10 -8 17.89 24.46 10.47 o 0 10 -8 6.78 9.92 18.08 o 1 10 -8 30.66 15.34 20.83 o 2 10 -8 17.03 18.57 21.58 o 1 11 -8 26.63 32.87 22.52 o -4 1 -7 120.85 84.73 14.35 o -3 1 -7 241.64 259.03 16.83 o -2 1 -7 494.66 529.14 21.67 o -1 1 -7 517.37 530.94 19.86 o 0 1 -7 1762.57 1821.77 47.60 o 1 1 -7 1002.59 995.82 44.44 o 2 1 -7 1110.07 1092.41 44.78 o 3 1 -7 595.42 580.74 29.95 o -4 2 -7 3.56 -0.77 10.12 o -3 2 -7 33.25 34.02 9.91 o -2 2 -7 21.02 22.27 8.03 o -1 2 -7 106.24 101.77 9.28 o 0 2 -7 206.37 212.48 17.72 o 1 2 -7 69.07 70.08 12.42 o 2 2 -7 91.64 104.28 14.57 o 3 2 -7 65.86 85.49 13.69 o 4 2 -7 22.65 19.36 10.28 o -4 3 -7 153.63 88.23 14.93 o -3 3 -7 244.08 251.10 16.25 o -2 3 -7 366.86 369.06 17.92 o -1 3 -7 426.99 413.92 17.05 o 0 3 -7 924.69 917.20 42.49 o 1 3 -7 699.45 666.51 35.37 o 2 3 -7 366.18 371.50 24.93 o 3 3 -7 254.51 279.20 21.71 o 4 3 -7 446.28 444.62 27.66 o 5 3 -7 94.21 76.74 15.88 o -4 4 -7 27.70 24.26 12.28 o -3 4 -7 43.91 34.74 11.93 o -2 4 -7 89.38 104.21 16.92 o -1 4 -7 320.92 305.45 23.69 o 0 4 -7 108.93 111.25 16.13 o 1 4 -7 402.51 397.47 26.90 o 2 4 -7 411.67 399.48 27.46 o 3 4 -7 175.87 189.76 19.76 o 4 4 -7 81.03 69.46 16.03 o 5 4 -7 42.39 36.64 14.46 o -4 5 -7 63.99 48.78 13.45 o -3 5 -7 33.49 27.43 15.34 o -2 5 -7 134.01 144.71 11.35 o -1 5 -7 58.78 73.91 15.36 o 0 5 -7 223.04 251.28 21.75 o 1 5 -7 133.34 160.26 19.57 o 2 5 -7 58.66 76.47 16.38 o 3 5 -7 51.90 77.84 16.75 o 4 5 -7 187.06 201.67 22.39 o 5 5 -7 28.94 36.88 16.30 o -3 6 -7 4.94 -8.23 13.13 o -2 6 -7 60.25 65.01 9.23 o -1 6 -7 60.56 50.91 15.39 o 0 6 -7 15.11 10.39 11.51 o 1 6 -7 120.76 114.45 18.68 o 2 6 -7 250.01 254.55 25.36 o 3 6 -7 42.40 73.40 17.51 o 4 6 -7 67.97 67.62 18.65 o 5 6 -7 50.58 51.73 19.01 o -3 7 -7 66.31 39.76 18.51 o -2 7 -7 272.89 271.33 15.64 o -1 7 -7 314.33 353.77 29.81 o 0 7 -7 659.12 692.99 40.95 o 1 7 -7 619.46 664.19 40.09 o 2 7 -7 679.35 764.13 45.18 o 3 7 -7 267.28 319.44 29.26 o 4 7 -7 320.73 340.61 30.98 o -3 8 -7 52.31 35.60 18.40 o -2 8 -7 77.68 88.81 11.37 o -1 8 -7 137.74 140.20 22.85 o 0 8 -7 44.90 51.89 17.50 o 1 8 -7 136.46 174.34 24.16 o 2 8 -7 109.38 143.29 25.06 o 3 8 -7 56.24 72.95 20.92 o 4 8 -7 34.09 34.97 20.47 o -2 9 -7 20.49 19.33 8.86 o -1 9 -7 5.84 8.81 15.01 o 0 9 -7 41.58 57.74 19.41 o 1 9 -7 3.73 14.40 16.17 o 2 9 -7 76.30 89.12 23.25 o 3 9 -7 7.99 10.11 18.74 o 4 9 -7 27.88 8.61 19.82 o -2 10 -7 20.96 19.86 11.32 o -1 10 -7 19.17 16.02 9.20 o 0 10 -7 11.30 9.64 16.74 o 1 10 -7 13.76 19.64 18.01 o 2 10 -7 16.44 1.11 18.75 o 3 10 -7 11.05 17.01 22.16 o -1 11 -7 17.31 23.23 10.30 o 0 11 -7 7.90 16.20 18.50 o 1 11 -7 1.31 10.12 18.55 o 2 11 -7 9.74 5.52 18.96 o -3 0 -6 435.15 489.94 31.07 o -2 0 -6 612.46 614.40 31.93 o -1 0 -6 1043.98 1042.02 43.48 o 0 0 -6 1207.16 1193.37 46.61 o 1 0 -6 2023.39 1974.46 73.19 o 2 0 -6 663.21 619.41 27.68 o 3 0 -6 1001.03 934.53 36.65 o -4 1 -6 11.19 12.66 10.12 o -3 1 -6 27.70 28.29 8.99 o -2 1 -6 53.37 64.60 8.86 o -1 1 -6 335.79 320.50 14.83 o 0 1 -6 156.77 156.25 9.10 o 1 1 -6 545.72 521.62 25.93 o 2 1 -6 234.16 242.30 11.32 o 3 1 -6 103.03 101.10 12.17 o 4 1 -6 63.15 72.80 11.96 o -4 2 -6 313.21 322.53 27.93 o -3 2 -6 359.76 386.47 19.26 o -2 2 -6 467.86 461.66 18.85 o -1 2 -6 1220.24 1217.93 35.02 o 0 2 -6 1638.71 1600.69 61.77 o 1 2 -6 2382.69 2283.44 87.46 o 2 2 -6 1429.29 1423.43 55.86 o 3 2 -6 712.34 694.17 32.38 o 4 2 -6 1231.46 1188.92 51.43 o 5 2 -6 275.61 263.73 21.13 o -4 3 -6 33.28 26.17 15.80 o -3 3 -6 22.17 20.00 8.28 o -2 3 -6 90.44 103.78 7.14 o -1 3 -6 14.20 13.33 6.52 o 0 3 -6 223.05 249.78 19.18 o 1 3 -6 37.73 45.22 10.71 o 2 3 -6 184.31 187.90 17.74 o 3 3 -6 217.25 246.20 19.45 o 4 3 -6 24.71 17.72 10.12 o 5 3 -6 81.14 84.16 16.21 o -4 4 -6 124.95 96.51 14.69 o -3 4 -6 112.53 120.19 13.09 o -2 4 -6 12.18 8.90 4.37 o -1 4 -6 193.75 191.14 18.17 o 0 4 -6 108.15 120.65 16.12 o 1 4 -6 309.23 334.38 24.09 o 2 4 -6 212.52 223.14 19.61 o 3 4 -6 43.77 36.84 12.19 o 4 4 -6 337.55 328.51 24.72 o 5 4 -6 111.20 127.18 19.17 o -4 5 -6 7.93 -2.90 10.75 o -3 5 -6 63.61 71.00 12.42 o -2 5 -6 169.70 164.94 10.87 o -1 5 -6 182.43 170.43 18.43 o 0 5 -6 221.94 231.93 20.71 o 1 5 -6 356.95 335.65 24.49 o 2 5 -6 144.49 160.16 18.66 o 3 5 -6 356.69 384.17 26.70 o 4 5 -6 30.57 32.46 13.05 o 5 5 -6 56.83 53.58 16.14 o -4 6 -6 105.92 69.87 17.81 o -3 6 -6 186.31 166.44 29.80 o -2 6 -6 135.72 135.40 11.00 o -1 6 -6 577.03 622.01 36.39 o 0 6 -6 429.61 444.00 29.96 o 1 6 -6 495.62 468.64 30.38 o 2 6 -6 478.90 518.98 32.35 o 3 6 -6 166.00 227.80 22.52 o 4 6 -6 230.36 258.58 24.94 o 5 6 -6 80.71 90.42 20.05 o -3 7 -6 35.79 31.21 8.29 o -2 7 -6 89.11 82.62 10.06 o -1 7 -6 178.97 181.62 21.73 o 0 7 -6 66.78 94.23 17.17 o 1 7 -6 176.17 182.35 21.26 o 2 7 -6 129.39 195.78 23.12 o 3 7 -6 143.19 155.58 22.05 o 4 7 -6 16.29 23.21 15.07 o 5 7 -6 21.91 20.98 17.51 o -3 8 -6 89.36 84.64 27.79 o -2 8 -6 123.26 127.21 12.13 o -1 8 -6 322.30 335.12 29.54 o 0 8 -6 291.63 315.50 27.45 o 1 8 -6 446.27 481.75 33.29 o 2 8 -6 257.95 285.71 28.32 o 3 8 -6 228.76 247.03 26.79 o 4 8 -6 138.27 150.10 25.10 o -3 9 -6 8.49 5.86 7.97 o -2 9 -6 34.34 32.36 9.54 o -1 9 -6 49.58 53.63 9.84 o 0 9 -6 11.45 16.17 14.67 o 1 9 -6 41.23 39.78 17.35 o 2 9 -6 70.99 106.04 22.51 o 3 9 -6 95.74 135.84 25.27 o 4 9 -6 21.74 5.94 17.94 o -2 10 -6 2.79 8.54 7.91 o -1 10 -6 28.64 24.67 8.68 o 0 10 -6 0.03 -0.79 13.55 o 1 10 -6 38.93 53.03 19.14 o 2 10 -6 9.16 7.10 17.78 o 3 10 -6 4.50 9.05 19.11 o -1 11 -6 28.42 18.24 9.20 o 0 11 -6 1.30 -6.02 15.83 o 1 11 -6 4.71 5.64 16.33 o 2 11 -6 2.03 -4.67 17.57 o 3 11 -6 7.88 -8.52 19.31 o 0 12 -6 22.25 33.46 18.87 o 1 12 -6 8.90 8.06 17.48 o -5 1 -5 108.99 57.05 13.45 o -4 1 -5 375.22 402.39 21.04 o -3 1 -5 607.54 617.38 24.09 o -2 1 -5 640.68 652.18 22.92 o -1 1 -5 2299.30 2269.87 57.06 o 0 1 -5 1655.39 1625.62 41.56 o 1 1 -5 219.08 189.31 14.35 o 2 1 -5 2578.87 2524.18 62.43 o 3 1 -5 592.08 561.79 18.82 o 4 1 -5 205.28 197.37 16.53 o 5 1 -5 183.08 185.01 17.46 o -5 2 -5 1.24 -6.91 9.78 o -4 2 -5 29.75 16.52 9.61 o -3 2 -5 27.68 42.21 8.37 o -2 2 -5 190.85 196.90 7.95 o -1 2 -5 285.10 277.96 12.29 o 0 2 -5 486.98 474.21 25.19 o 1 2 -5 435.09 425.00 23.34 o 2 2 -5 349.24 345.99 20.67 o 3 2 -5 102.12 109.86 13.26 o 4 2 -5 158.69 168.18 16.27 o 5 2 -5 4.03 0.87 9.61 o 6 2 -5 25.26 6.64 12.13 o -5 3 -5 62.15 31.75 12.64 o -4 3 -5 131.81 112.28 14.40 o -3 3 -5 192.08 191.81 13.16 o -2 3 -5 361.50 375.27 11.78 o -1 3 -5 991.90 976.52 42.98 o 0 3 -5 1889.01 1882.38 73.87 o 1 3 -5 605.29 555.42 29.67 o 2 3 -5 2876.83 2942.67 106.02 o 3 3 -5 1227.16 1194.53 49.39 o 4 3 -5 741.52 767.63 38.75 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11 6.73 2.89 4.93 o 1 4 11 22.07 20.42 8.03 o -1 5 11 148.68 161.24 11.24 o 0 5 11 88.87 90.92 10.45 o 1 5 11 65.38 27.42 8.42 o -1 6 11 48.27 52.73 8.73 o 0 6 11 80.72 75.03 10.40 o -1 7 11 15.74 18.88 7.38 o 0 7 11 58.52 71.10 10.33 o 0 0 12 365.59 420.79 18.42 o 1 0 12 44.70 38.38 9.30 o 0 1 12 4.38 1.62 5.06 o 1 1 12 1.20 -3.66 5.14 o -3 2 12 79.93 79.88 15.21 o -1 2 12 55.99 66.43 8.58 o 0 2 12 231.19 207.00 9.29 o 1 2 12 3.93 1.25 5.54 o -1 3 12 5.39 -1.23 6.08 o 0 3 12 0.40 -0.09 4.97 o -1 4 12 54.46 57.42 8.75 o 0 4 12 167.15 162.35 12.42 o -1 5 12 51.69 61.80 9.06 o