# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_I _shelx_title ' pqui184 re-detd. as 09src1000 in P21/c' _shelx_refln_list_code 4 _shelx_F_calc_maximum 217.59 _exptl_crystal_F_000 656.00 _reflns_d_resolution_high 0.7698 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' _cell_length_a 3.7795 _cell_length_b 15.4188 _cell_length_c 24.8576 _cell_angle_alpha 90.000 _cell_angle_beta 90.286 _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 0 0 15883.76 14906.89 360.69 o 2 0 0 86.64 69.24 14.67 o 3 0 0 260.91 302.85 29.16 o 4 0 0 420.89 371.40 50.18 o 1 1 0 125.81 123.31 6.06 o 2 1 0 1301.54 1334.91 31.80 o 3 1 0 220.57 245.34 24.99 o 4 1 0 63.46 94.32 36.39 o 1 2 0 29.22 46.17 4.50 o 2 2 0 440.63 449.20 15.26 o 3 2 0 191.19 177.71 11.87 o 4 2 0 510.00 419.47 37.02 o 1 3 0 4835.37 4583.30 99.04 o 2 3 0 19.91 20.18 6.32 o 3 3 0 35.03 18.55 7.32 o 4 3 0 6.65 28.41 27.62 o 0 4 0 3369.24 3193.56 88.01 o 1 4 0 3327.86 3148.58 68.57 o 2 4 0 0.51 2.10 4.17 o 3 4 0 825.43 858.22 32.67 o 4 4 0 0.04 41.87 31.06 o 1 5 0 1073.15 1020.04 29.22 o 2 5 0 34.34 30.86 6.06 o 3 5 0 124.00 139.14 19.85 o 4 5 0 14.13 -12.59 20.19 o 0 6 0 1614.38 1658.62 61.23 o 1 6 0 109.90 118.13 10.39 o 2 6 0 248.00 253.98 12.07 o 3 6 0 34.55 50.76 10.37 o 4 6 0 14.71 -18.25 18.94 o 1 7 0 52.69 64.31 7.27 o 2 7 0 111.73 108.15 8.74 o 3 7 0 1.31 -9.06 8.74 o 4 7 0 40.55 40.84 24.49 o 0 8 0 3481.05 3346.21 109.40 o 1 8 0 557.16 516.68 16.25 o 2 8 0 368.00 374.34 16.70 o 3 8 0 18.65 10.62 18.49 o 4 8 0 18.23 15.22 25.29 o 1 9 0 732.24 728.64 24.11 o 2 9 0 2028.52 2095.14 61.56 o 3 9 0 148.25 133.79 24.20 o 4 9 0 3.18 38.00 27.21 o 0 10 0 307.73 270.31 19.22 o 1 10 0 10.80 26.47 8.02 o 2 10 0 193.88 224.68 16.01 o 3 10 0 89.78 99.06 23.13 o 4 10 0 0.04 32.52 24.03 o 1 11 0 773.62 795.34 30.52 o 2 11 0 185.76 207.33 15.75 o 3 11 0 10.31 27.11 21.63 o 4 11 0 16.74 60.40 26.72 o 0 12 0 1754.79 1719.50 99.16 o 1 12 0 1.85 18.11 9.12 o 2 12 0 61.83 84.71 14.35 o 3 12 0 255.79 270.12 33.69 o 1 13 0 0.94 -4.77 9.32 o 2 13 0 711.11 756.90 38.85 o 3 13 0 3.46 -2.84 25.27 o 0 14 0 1776.63 1844.75 92.74 o 1 14 0 23.83 19.58 17.70 o 2 14 0 182.37 163.59 22.21 o 3 14 0 15.89 34.46 26.72 o 1 15 0 0.05 2.27 14.36 o 2 15 0 190.33 236.73 25.45 o 3 15 0 0.59 -25.89 46.11 o 0 16 0 448.45 476.29 52.78 o 1 16 0 9.04 -5.26 18.43 o 2 16 0 11.24 1.19 31.71 o 1 17 0 13.52 2.62 26.86 o 2 17 0 108.42 126.21 36.98 o 0 18 0 13.84 -10.50 26.54 o 1 18 0 13.92 4.68 24.54 o 2 18 0 7.05 -10.24 38.30 o 1 19 0 128.80 172.68 58.62 o 0 20 0 310.19 371.81 74.01 o -4 1 1 561.05 591.36 71.66 o -3 1 1 306.51 325.33 24.43 o -2 1 1 31.56 36.91 4.25 o -1 1 1 25434.04 23825.17 438.50 o 1 1 1 356.61 343.08 8.06 o 2 1 1 212.79 196.12 9.44 o 3 1 1 1307.06 1425.19 57.06 o 4 1 1 38.26 29.23 23.24 o -4 2 1 11.28 12.82 20.83 o -3 2 1 63.72 55.39 9.25 o -2 2 1 386.70 364.40 14.12 o -1 2 1 486.10 475.29 10.34 o 1 2 1 2031.97 2035.96 47.31 o 2 2 1 458.56 449.45 14.18 o 3 2 1 857.69 885.60 35.71 o 4 2 1 124.77 102.58 30.53 o -4 3 1 63.41 64.87 52.38 o -3 3 1 1.80 7.45 6.68 o -2 3 1 1593.63 1625.01 39.81 o -1 3 1 4127.89 3918.16 74.21 o 0 3 1 17745.30 16256.59 362.21 o 1 3 1 965.02 959.40 22.48 o 2 3 1 430.16 398.59 13.28 o 3 3 1 753.56 802.75 37.84 o 4 3 1 2.21 -2.74 22.27 o -4 4 1 0.14 -1.54 29.08 o -3 4 1 0.42 1.43 6.92 o -2 4 1 1020.40 1067.93 26.50 o -1 4 1 2372.52 2263.46 43.45 o 0 4 1 198.85 214.39 9.66 o 1 4 1 72.96 72.92 7.55 o 2 4 1 466.51 485.09 14.96 o 3 4 1 29.81 25.87 10.60 o 4 4 1 4.83 -10.65 25.51 o -4 5 1 22.17 41.68 16.41 o -3 5 1 198.55 196.83 18.78 o -2 5 1 226.22 241.29 14.66 o -1 5 1 321.82 344.07 11.44 o 0 5 1 3083.52 2858.77 57.52 o 1 5 1 362.39 399.72 12.98 o 2 5 1 0.26 0.38 5.36 o 3 5 1 37.69 38.24 9.93 o 4 5 1 51.86 67.59 16.42 o -4 6 1 55.49 67.10 18.61 o -3 6 1 273.49 313.12 20.36 o -2 6 1 5.32 1.26 5.66 o -1 6 1 64.28 78.53 7.19 o 0 6 1 7.88 24.88 6.32 o 1 6 1 259.93 261.48 15.05 o 2 6 1 24.26 34.11 8.65 o 3 6 1 27.89 17.67 10.94 o 4 6 1 23.34 46.84 18.26 o -4 7 1 0.03 -10.85 15.75 o -3 7 1 51.64 30.05 9.37 o -2 7 1 15.58 17.65 5.72 o -1 7 1 129.42 126.41 7.37 o 0 7 1 805.39 774.93 23.16 o 1 7 1 2403.51 2492.14 63.81 o 2 7 1 931.39 984.51 28.69 o 3 7 1 102.25 70.59 13.81 o 4 7 1 32.85 36.23 28.38 o -4 8 1 1.06 12.07 18.76 o -3 8 1 16.48 -5.30 14.54 o -2 8 1 191.15 167.67 11.68 o -1 8 1 643.76 598.39 17.41 o 0 8 1 687.98 616.86 22.63 o 1 8 1 1883.35 1821.34 48.20 o 2 8 1 351.18 360.79 16.56 o 3 8 1 8.47 43.63 20.48 o 4 8 1 0.03 -6.53 18.97 o -4 9 1 42.56 33.31 24.41 o -3 9 1 513.39 353.59 65.65 o -2 9 1 135.74 166.41 13.74 o -1 9 1 181.73 200.96 14.49 o 0 9 1 134.79 147.02 11.85 o 1 9 1 507.21 528.41 26.54 o 2 9 1 181.51 193.32 16.48 o 3 9 1 118.94 49.20 24.53 o 4 9 1 25.55 46.19 24.08 o -4 10 1 7.98 19.84 25.87 o -3 10 1 64.73 61.53 23.10 o -2 10 1 2750.50 2832.41 91.15 o -1 10 1 330.49 300.14 13.43 o 0 10 1 644.69 662.55 24.58 o 1 10 1 40.41 37.94 12.91 o 2 10 1 1.75 4.16 10.06 o 3 10 1 37.17 20.77 22.46 o 4 10 1 43.75 72.15 29.45 o -4 11 1 40.85 -44.47 29.65 o -3 11 1 334.60 389.12 38.28 o -2 11 1 2386.41 2500.38 84.53 o -1 11 1 4243.67 4274.46 126.08 o 0 11 1 244.37 217.55 16.70 o 1 11 1 0.01 4.62 9.21 o 2 11 1 132.97 142.55 16.78 o 3 11 1 354.13 411.67 41.64 o 4 11 1 1.33 7.16 29.49 o -3 12 1 36.84 46.30 33.19 o -2 12 1 747.19 735.60 37.72 o -1 12 1 342.17 273.74 16.19 o 0 12 1 480.90 458.54 37.71 o 1 12 1 3448.99 3419.81 114.51 o 2 12 1 262.94 324.04 22.08 o 3 12 1 58.56 61.92 32.78 o -3 13 1 44.65 68.00 39.60 o -2 13 1 69.60 86.33 16.38 o -1 13 1 571.23 567.81 26.18 o 0 13 1 422.05 496.30 27.42 o 1 13 1 1257.69 1247.85 52.75 o 2 13 1 62.80 52.58 18.35 o 3 13 1 95.62 72.78 25.41 o -3 14 1 223.87 238.76 43.40 o -2 14 1 76.77 102.83 19.53 o -1 14 1 34.81 34.42 13.83 o 0 14 1 1064.18 1166.29 51.06 o 1 14 1 1434.54 1513.47 60.74 o 2 14 1 75.81 72.33 30.99 o 3 14 1 91.16 98.33 42.42 o -3 15 1 3.88 11.01 32.57 o -2 15 1 113.08 117.59 23.33 o -1 15 1 88.83 61.68 15.22 o 0 15 1 225.03 233.03 24.69 o 1 15 1 2.46 10.75 13.08 o 2 15 1 122.91 154.68 28.97 o 3 15 1 34.90 -5.68 43.73 o -2 16 1 10.36 9.02 33.23 o -1 16 1 81.83 76.26 23.87 o 0 16 1 3.83 -15.30 17.28 o 1 16 1 222.41 307.38 32.57 o 2 16 1 91.95 81.60 41.54 o -2 17 1 0.03 17.14 33.29 o -1 17 1 5.69 23.73 26.75 o 0 17 1 1.93 -18.30 18.32 o 1 17 1 0.01 -6.99 20.75 o 2 17 1 1.05 24.36 33.30 o -2 18 1 32.55 91.02 69.59 o -1 18 1 117.86 156.98 32.37 o 0 18 1 15.03 15.37 22.32 o 1 18 1 36.57 12.40 23.25 o 2 18 1 4.23 -71.04 59.23 o -1 19 1 12.29 11.77 29.38 o 0 19 1 0.32 17.16 32.13 o 1 19 1 24.24 6.89 29.59 o 0 20 1 14.90 21.54 58.26 o -4 0 2 123.76 111.40 35.95 o -3 0 2 364.16 383.37 37.56 o -2 0 2 1294.82 1315.21 46.83 o -1 0 2 264.15 277.47 14.33 o 1 0 2 82.35 106.59 10.11 o 2 0 2 2940.26 3067.16 98.82 o 3 0 2 1337.08 1338.40 107.78 o 4 0 2 135.52 123.18 40.14 o -4 1 2 38.71 80.00 29.40 o -3 1 2 382.02 334.95 25.88 o -2 1 2 3049.37 3148.24 77.79 o -1 1 2 7964.30 7484.08 146.95 o 1 1 2 708.02 688.39 16.45 o 2 1 2 438.95 414.88 15.73 o 3 1 2 6.69 4.41 8.98 o 4 1 2 9.91 34.98 22.23 o -4 2 2 342.59 348.42 35.78 o -3 2 2 70.86 62.01 10.92 o -2 2 2 25.34 22.39 3.88 o -1 2 2 47343.93 45160.71 848.61 o 0 2 2 6685.37 5856.72 185.01 o 1 2 2 363.87 346.49 9.55 o 2 2 2 1128.20 1106.33 29.83 o 3 2 2 0.72 0.65 4.87 o 4 2 2 105.74 126.30 33.75 o -4 3 2 12.33 35.64 23.88 o -3 3 2 119.27 95.98 10.78 o -2 3 2 11.92 20.32 4.47 o -1 3 2 16076.17 15418.21 278.84 o 0 3 2 2680.10 2521.84 55.74 o 1 3 2 265.02 251.03 8.51 o 2 3 2 43.28 42.96 5.07 o 3 3 2 27.75 35.85 14.97 o 4 3 2 7.07 -15.50 19.61 o -4 4 2 70.87 28.61 50.51 o -3 4 2 191.78 202.81 13.32 o -2 4 2 74.97 67.77 8.69 o -1 4 2 188.97 181.75 6.38 o 0 4 2 1261.43 1136.56 26.89 o 1 4 2 995.99 953.21 25.06 o 2 4 2 481.40 478.12 15.08 o 3 4 2 642.19 683.94 33.70 o 4 4 2 50.35 14.62 25.75 o -4 5 2 50.53 90.58 26.33 o -3 5 2 155.28 147.09 13.30 o -2 5 2 47.39 53.61 6.20 o -1 5 2 184.80 203.78 9.87 o 0 5 2 0.08 2.47 6.14 o 1 5 2 4.63 5.77 5.57 o 2 5 2 662.97 661.79 19.60 o 3 5 2 0.13 -0.07 10.46 o 4 5 2 7.18 10.20 20.98 o -4 6 2 4.45 1.41 20.40 o -3 6 2 1096.00 1219.43 49.10 o -2 6 2 270.06 270.94 12.99 o -1 6 2 3655.65 3480.23 71.12 o 0 6 2 2123.44 2011.52 50.65 o 1 6 2 134.13 157.30 10.43 o 2 6 2 405.43 397.35 18.38 o 3 6 2 7.29 5.77 7.69 o 4 6 2 6.54 1.25 21.04 o -4 7 2 11.94 0.74 24.41 o -3 7 2 465.97 580.57 26.33 o -2 7 2 1087.20 1113.34 32.27 o -1 7 2 202.12 200.39 9.01 o 0 7 2 322.45 346.43 14.53 o 1 7 2 45.51 44.88 8.46 o 2 7 2 0.21 -7.81 7.27 o 3 7 2 0.04 3.59 8.61 o 4 7 2 24.46 28.41 22.85 o -4 8 2 63.90 62.80 39.24 o -3 8 2 614.18 698.24 47.19 o -2 8 2 4.76 6.37 6.64 o -1 8 2 115.95 81.81 10.22 o 0 8 2 231.24 240.40 12.99 o 1 8 2 11.33 14.25 6.72 o 2 8 2 715.96 785.90 26.30 o 3 8 2 164.23 203.85 21.23 o 4 8 2 158.93 128.87 32.18 o -4 9 2 3.13 31.19 26.67 o -3 9 2 288.73 330.46 32.49 o -2 9 2 128.38 145.96 13.47 o -1 9 2 200.97 228.46 18.01 o 0 9 2 0.61 18.86 8.53 o 1 9 2 2384.66 2320.69 62.65 o 2 9 2 227.23 264.47 18.75 o 3 9 2 18.01 0.91 16.33 o 4 9 2 84.05 94.46 30.44 o -4 10 2 32.04 13.36 24.61 o -3 10 2 211.74 195.25 27.32 o -2 10 2 445.01 448.49 26.73 o -1 10 2 244.02 243.90 14.11 o 0 10 2 528.27 469.24 21.12 o 1 10 2 4.94 29.95 7.89 o 2 10 2 260.01 250.90 20.55 o 3 10 2 59.21 72.04 32.55 o 4 10 2 0.38 20.82 64.64 o -4 11 2 1.01 -15.35 27.70 o -3 11 2 1036.66 1004.84 58.76 o -2 11 2 35.75 28.54 11.29 o -1 11 2 77.24 73.87 9.57 o 0 11 2 15.23 23.33 12.10 o 1 11 2 1856.89 1797.77 66.79 o 2 11 2 396.72 406.40 21.86 o 3 11 2 7.40 6.96 22.26 o 4 11 2 9.71 -32.96 25.84 o -3 12 2 200.57 220.09 32.01 o -2 12 2 960.04 1070.40 41.26 o -1 12 2 141.01 136.38 16.32 o 0 12 2 126.38 165.39 19.08 o 1 12 2 145.73 189.09 19.38 o 2 12 2 215.76 284.88 21.53 o 3 12 2 1.53 3.20 31.47 o -3 13 2 37.48 26.29 32.31 o -2 13 2 144.53 167.30 20.79 o -1 13 2 14.91 8.53 10.56 o 0 13 2 1979.53 2196.83 77.06 o 1 13 2 113.36 95.52 17.49 o 2 13 2 140.83 171.67 19.93 o 3 13 2 11.03 -7.34 26.63 o -3 14 2 5.47 -0.35 24.89 o -2 14 2 7.29 14.12 16.49 o -1 14 2 1056.98 1185.28 54.93 o 0 14 2 519.89 465.49 32.72 o 1 14 2 130.06 121.23 16.17 o 2 14 2 80.94 76.03 18.82 o 3 14 2 42.35 59.52 46.58 o -3 15 2 32.63 37.80 38.72 o -2 15 2 16.65 58.36 23.73 o -1 15 2 479.01 554.57 32.48 o 0 15 2 234.68 256.86 27.15 o 1 15 2 114.29 99.55 16.34 o 2 15 2 17.58 21.34 21.29 o 3 15 2 56.96 72.39 36.76 o -2 16 2 166.66 161.37 39.82 o -1 16 2 831.79 873.86 54.11 o 0 16 2 113.02 90.54 19.08 o 1 16 2 96.50 83.51 22.39 o 2 16 2 9.25 -1.19 25.62 o -2 17 2 0.78 3.04 32.03 o -1 17 2 376.00 331.04 59.11 o 0 17 2 116.18 139.31 32.54 o 1 17 2 230.84 231.43 34.73 o 2 17 2 38.34 95.39 55.18 o -2 18 2 28.63 -15.99 63.64 o -1 18 2 6.84 -1.69 23.83 o 0 18 2 168.29 281.13 32.25 o 1 18 2 38.76 -22.86 67.35 o 2 18 2 0.43 38.57 57.68 o -1 19 2 70.13 51.37 30.72 o 0 19 2 6.36 -22.83 26.29 o 1 19 2 127.23 141.15 33.38 o -4 1 3 119.74 218.00 30.21 o -3 1 3 36.35 24.80 8.78 o -2 1 3 1601.74 1549.10 31.85 o -1 1 3 1437.21 1371.54 31.68 o 1 1 3 5942.21 5474.72 92.10 o 2 1 3 157.54 139.28 7.11 o 3 1 3 0.81 0.59 8.62 o 4 1 3 7.44 17.60 21.96 o -4 2 3 105.32 156.99 30.79 o -3 2 3 3.21 5.22 4.30 o -2 2 3 9114.16 9254.49 161.80 o -1 2 3 15977.96 15494.51 268.30 o 0 2 3 1648.16 1596.05 39.83 o 1 2 3 366.56 388.80 9.07 o 2 2 3 582.59 603.04 16.56 o 3 2 3 186.56 198.50 19.92 o 4 2 3 1.26 -5.63 19.39 o -4 3 3 103.10 99.77 26.30 o -3 3 3 176.24 145.91 13.29 o -2 3 3 4988.74 5086.09 91.85 o -1 3 3 1205.64 1308.75 25.14 o 0 3 3 121.00 133.46 7.05 o 1 3 3 223.35 220.13 7.56 o 2 3 3 2652.01 2842.52 59.51 o 3 3 3 0.18 -0.99 14.07 o 4 3 3 12.92 21.75 21.49 o -4 4 3 113.57 101.08 36.74 o -3 4 3 239.86 223.79 15.03 o -2 4 3 1949.46 2046.24 44.64 o -1 4 3 244.66 250.64 10.43 o 0 4 3 457.19 438.06 14.90 o 1 4 3 562.57 600.60 15.75 o 2 4 3 1643.27 1785.57 36.77 o 3 4 3 572.18 595.77 28.68 o 4 4 3 7.17 -25.56 24.32 o -4 5 3 155.12 128.66 38.77 o -3 5 3 549.80 602.08 27.08 o -2 5 3 2601.21 2565.01 59.53 o -1 5 3 3077.17 2797.45 54.01 o 0 5 3 2827.87 2760.87 62.71 o 1 5 3 576.83 495.92 21.74 o 2 5 3 1965.55 2015.56 45.04 o 3 5 3 14.10 4.42 9.75 o 4 5 3 34.23 38.67 21.14 o -4 6 3 327.86 332.93 50.12 o -3 6 3 180.49 107.05 22.59 o -2 6 3 902.95 917.28 27.73 o -1 6 3 437.09 409.79 12.31 o 0 6 3 3670.43 3536.62 86.31 o 1 6 3 789.77 730.75 24.10 o 2 6 3 13.01 15.50 5.08 o 3 6 3 3.44 7.49 4.65 o 4 6 3 62.86 73.66 25.51 o -4 7 3 504.20 511.47 49.04 o -3 7 3 31.73 29.21 8.64 o -2 7 3 32.35 48.57 10.61 o -1 7 3 1431.95 1428.94 36.57 o 0 7 3 161.84 162.99 13.47 o 1 7 3 145.92 139.41 11.65 o 2 7 3 89.94 78.86 8.36 o 3 7 3 123.09 108.35 12.30 o 4 7 3 3.45 17.82 25.61 o -4 8 3 13.47 2.81 25.70 o -3 8 3 265.10 326.87 33.30 o -2 8 3 759.33 741.56 25.56 o -1 8 3 0.23 -7.05 5.71 o 0 8 3 62.42 72.42 9.19 o 1 8 3 0.05 6.99 5.62 o 2 8 3 81.72 103.18 13.04 o 3 8 3 95.75 87.45 14.62 o 4 8 3 10.83 35.52 25.87 o -4 9 3 4.09 56.86 27.16 o -3 9 3 725.32 842.42 52.23 o -2 9 3 2250.71 2309.66 63.98 o -1 9 3 824.01 848.44 25.49 o 0 9 3 1187.68 1194.74 32.65 o 1 9 3 950.89 1006.34 28.75 o 2 9 3 156.52 196.43 14.99 o 3 9 3 85.30 111.57 25.87 o 4 9 3 7.88 12.57 25.68 o -4 10 3 1.10 16.17 26.45 o -3 10 3 582.21 717.04 50.01 o -2 10 3 8.57 20.06 9.99 o -1 10 3 0.11 4.00 8.54 o 0 10 3 2553.20 2561.62 66.21 o 1 10 3 43.10 17.27 11.11 o 2 10 3 7.16 15.01 10.27 o 3 10 3 0.03 46.45 22.58 o 4 10 3 2.84 6.68 29.15 o -4 11 3 144.20 107.85 43.72 o -3 11 3 71.18 47.64 24.65 o -2 11 3 71.96 52.36 12.41 o -1 11 3 216.01 199.69 19.29 o 0 11 3 259.08 272.56 21.08 o 1 11 3 139.73 140.33 13.36 o 2 11 3 345.07 413.79 22.93 o 3 11 3 3.74 17.12 18.54 o 4 11 3 18.08 60.45 31.56 o -3 12 3 11.15 2.80 23.02 o -2 12 3 99.43 99.53 17.19 o -1 12 3 22.99 38.15 13.34 o 0 12 3 291.67 275.61 26.92 o 1 12 3 132.06 148.59 30.02 o 2 12 3 43.77 59.15 19.57 o 3 12 3 1.56 -2.33 26.50 o -3 13 3 18.39 20.34 30.97 o -2 13 3 432.18 456.75 37.81 o -1 13 3 14.51 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