# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_I _shelx_title ' 060118b in P2(1)/n' _shelx_refln_list_code 4 _shelx_F_calc_maximum 310.01 _exptl_crystal_F_000 1024.00 _reflns_d_resolution_high 0.8406 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -y-1/2, z-1/2' _cell_length_a 9.4536 _cell_length_b 14.5886 _cell_length_c 14.4771 _cell_angle_alpha 90.000 _cell_angle_beta 90.285 _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 2 0 0 27012.81 32228.29 423.79 o 4 0 0 2074.31 2897.03 180.85 o 6 0 0 172.43 149.53 96.42 o 8 0 0 98.75 141.01 89.07 o 10 0 0 47.01 131.10 127.38 o 1 1 0 3693.56 4168.40 128.62 o 2 1 0 2135.45 2335.70 64.87 o 3 1 0 3486.16 3135.38 92.30 o 4 1 0 9781.33 9309.04 225.95 o 5 1 0 186.91 76.52 52.23 o 6 1 0 3763.84 3526.48 142.91 o 7 1 0 1.91 -49.74 49.74 o 8 1 0 808.21 577.82 108.69 o 9 1 0 116.20 121.45 73.85 o 10 1 0 867.31 1121.23 288.00 o 0 2 0 28682.21 31805.65 252.28 o 1 2 0 3399.39 3418.47 59.66 o 2 2 0 9933.30 9661.83 104.04 o 3 2 0 213.73 247.68 38.11 o 4 2 0 5343.90 5127.09 137.48 o 5 2 0 2.17 -34.71 34.71 o 6 2 0 286.51 216.77 57.14 o 7 2 0 132.13 128.49 61.23 o 8 2 0 139.89 103.59 66.54 o 9 2 0 29.65 -44.43 107.80 o 10 2 0 69.02 173.58 127.61 o 11 2 0 14.00 7.35 131.65 o 1 3 0 1424.32 1460.99 45.74 o 2 3 0 167.97 147.71 26.72 o 3 3 0 5.39 -3.52 17.20 o 4 3 0 2311.40 2076.55 67.56 o 5 3 0 1786.69 1675.55 79.61 o 6 3 0 3433.35 3363.71 121.08 o 7 3 0 1050.58 1067.90 135.53 o 8 3 0 655.66 715.40 174.26 o 9 3 0 71.34 -88.19 108.94 o 10 3 0 493.18 357.61 230.38 o 11 3 0 15.86 18.29 133.30 o 0 4 0 16492.12 17582.13 245.94 o 1 4 0 5910.24 6139.62 102.82 o 2 4 0 5797.45 5988.86 153.28 o 3 4 0 2133.96 1932.03 58.84 o 4 4 0 5.59 5.42 28.16 o 5 4 0 39.48 9.58 29.77 o 6 4 0 485.57 617.24 89.24 o 7 4 0 251.36 120.10 76.45 o 8 4 0 202.71 290.69 132.16 o 9 4 0 147.12 111.63 119.75 o 10 4 0 29.54 -29.13 172.03 o 1 5 0 3782.78 3638.69 89.76 o 2 5 0 76.40 68.33 30.03 o 3 5 0 1082.59 917.62 108.13 o 4 5 0 745.62 867.09 64.29 o 5 5 0 1312.25 1375.42 171.86 o 6 5 0 493.29 431.58 89.07 o 7 5 0 629.84 820.87 163.40 o 8 5 0 382.27 575.42 162.78 o 9 5 0 393.01 439.64 153.01 o 10 5 0 371.80 410.98 162.38 o 0 6 0 7540.79 8344.82 231.53 o 1 6 0 13065.09 13438.74 213.54 o 2 6 0 3784.45 3935.81 123.49 o 3 6 0 2596.34 2291.11 80.53 o 4 6 0 2713.44 2536.62 79.65 o 5 6 0 99.47 98.41 41.78 o 6 6 0 663.36 789.59 153.26 o 7 6 0 57.92 21.79 95.51 o 8 6 0 1.48 0.36 128.52 o 9 6 0 5.76 17.69 120.52 o 10 6 0 6.97 60.57 150.57 o 1 7 0 39.16 -27.61 31.80 o 2 7 0 378.04 359.14 56.03 o 3 7 0 280.05 250.43 52.17 o 4 7 0 34.47 21.93 38.07 o 5 7 0 2872.76 2852.57 113.59 o 6 7 0 520.01 479.63 133.22 o 7 7 0 1447.66 1953.51 237.66 o 8 7 0 75.43 -9.09 117.44 o 9 7 0 366.60 604.28 286.45 o 10 7 0 36.74 -134.64 134.64 o 0 8 0 820.81 871.85 121.54 o 1 8 0 1783.11 1674.37 80.38 o 2 8 0 14.49 -9.85 38.25 o 3 8 0 4277.12 4277.33 125.96 o 4 8 0 8.34 -2.64 57.49 o 5 8 0 1824.79 2019.33 231.28 o 6 8 0 164.81 115.10 104.46 o 7 8 0 56.83 89.72 111.07 o 8 8 0 0.18 48.56 119.91 o 9 8 0 5.00 22.85 131.76 o 1 9 0 196.93 167.19 55.70 o 2 9 0 63.63 -5.71 42.21 o 3 9 0 433.07 626.00 101.52 o 4 9 0 48.28 4.66 59.45 o 5 9 0 829.12 641.14 112.41 o 6 9 0 111.62 67.86 100.22 o 7 9 0 560.51 594.76 163.27 o 8 9 0 12.44 0.55 125.16 o 9 9 0 246.18 346.24 163.47 o 0 10 0 224.01 193.59 84.75 o 1 10 0 2811.55 2626.79 113.01 o 2 10 0 64.43 154.32 73.96 o 3 10 0 948.19 1070.28 175.74 o 4 10 0 178.47 98.52 79.43 o 5 10 0 42.62 -38.17 87.54 o 6 10 0 189.77 324.46 140.85 o 7 10 0 48.12 -25.19 113.67 o 8 10 0 1.02 24.47 136.44 o 9 10 0 6.78 52.12 149.50 o 1 11 0 111.14 68.84 57.12 o 2 11 0 856.00 967.52 134.11 o 3 11 0 59.14 67.14 73.49 o 4 11 0 4.43 -53.94 74.24 o 5 11 0 161.74 113.26 118.15 o 6 11 0 8.67 25.38 120.31 o 7 11 0 183.07 231.16 162.07 o 8 11 0 3.12 -36.03 131.20 o 0 12 0 321.15 359.75 116.17 o 1 12 0 968.61 1005.81 138.89 o 2 12 0 20.79 31.48 83.70 o 3 12 0 878.33 947.77 142.61 o 4 12 0 0.00 -31.65 104.81 o 5 12 0 378.53 418.96 149.84 o 6 12 0 13.48 109.43 135.97 o 7 12 0 8.27 -98.09 130.75 o 8 12 0 0.44 -103.87 136.31 o 1 13 0 2.71 -73.72 74.97 o 2 13 0 42.55 -47.03 79.20 o 3 13 0 0.87 -53.23 76.00 o 4 13 0 163.89 203.33 156.73 o 5 13 0 125.79 126.63 132.94 o 6 13 0 172.94 120.85 152.79 o 7 13 0 125.64 186.36 172.94 o 0 14 0 31.33 40.59 156.44 o 1 14 0 369.11 341.81 142.19 o 2 14 0 117.03 50.95 95.20 o 3 14 0 202.29 100.55 123.73 o 4 14 0 117.60 209.17 147.10 o 5 14 0 84.12 158.10 156.93 o 6 14 0 2.07 -82.56 135.12 o 1 15 0 16.65 27.97 129.27 o 2 15 0 86.13 41.05 106.75 o 3 15 0 32.40 -60.82 128.76 o 4 15 0 62.96 84.59 151.53 o 5 15 0 5.54 47.18 140.97 o 0 16 0 186.67 214.17 201.59 o 1 16 0 87.34 -19.58 140.64 o 2 16 0 56.87 -130.78 166.35 o 3 16 0 77.39 76.30 149.26 o 4 16 0 6.57 22.17 162.25 o 1 17 0 16.10 23.89 156.37 o 2 17 0 1.13 93.30 242.39 o -9 0 1 90.97 110.14 104.33 o -7 0 1 6.37 -75.24 75.24 o -5 0 1 307.82 316.56 118.82 o -3 0 1 3077.83 3174.62 172.00 o -1 0 1 23205.99 24003.97 313.16 o 1 0 1 3003.12 3270.39 86.72 o 3 0 1 3922.40 3728.57 173.55 o 5 0 1 87.41 71.70 85.52 o 7 0 1 398.78 378.26 97.66 o 9 0 1 628.37 773.88 197.86 o -11 1 1 64.87 48.26 195.91 o -10 1 1 31.21 78.77 115.61 o -9 1 1 49.94 -52.85 77.71 o -8 1 1 248.70 127.98 75.56 o -7 1 1 332.85 265.09 76.48 o -6 1 1 138.27 133.41 77.29 o -5 1 1 239.45 65.80 61.55 o -4 1 1 109.15 6.31 43.77 o -3 1 1 33.28 7.54 31.51 o -2 1 1 1600.49 1675.58 61.93 o -1 1 1 9764.59 9783.03 196.49 o 0 1 1 954.40 1099.47 41.07 o 1 1 1 12645.10 13976.53 529.95 o 2 1 1 10182.90 11327.12 245.18 o 3 1 1 26749.08 29799.07 542.49 o 4 1 1 510.84 814.56 99.39 o 5 1 1 13338.12 13708.85 213.39 o 6 1 1 850.20 667.29 111.01 o 7 1 1 3155.48 3078.91 196.16 o 8 1 1 479.39 353.43 70.26 o 9 1 1 440.85 478.31 109.42 o 10 1 1 20.32 -3.54 92.92 o 11 1 1 18.93 52.04 184.53 o -11 2 1 46.15 -141.98 194.01 o -10 2 1 27.93 -50.68 161.95 o -9 2 1 309.12 216.69 110.52 o -8 2 1 54.04 -21.29 64.43 o -7 2 1 1090.09 1339.91 190.22 o -6 2 1 1.73 -0.88 47.04 o -5 2 1 104.29 108.40 49.20 o -4 2 1 1.47 -29.70 29.88 o -3 2 1 612.73 543.57 41.10 o -2 2 1 1565.24 1519.77 46.61 o -1 2 1 12431.96 12588.69 484.15 o 0 2 1 256.69 326.46 26.41 o 1 2 1 33485.55 37832.11 1920.83 o 2 2 1 1331.87 1343.81 36.46 o 3 2 1 3752.70 3339.22 82.76 o 4 2 1 2027.07 2083.36 77.51 o 5 2 1 674.29 833.13 81.69 o 6 2 1 166.71 169.23 54.00 o 7 2 1 85.83 27.07 52.59 o 8 2 1 10.02 -59.73 59.73 o 9 2 1 126.57 174.55 91.59 o 10 2 1 83.63 7.02 115.62 o 11 2 1 271.01 434.23 232.87 o -11 3 1 61.51 -71.93 213.02 o -10 3 1 47.97 40.37 137.40 o -9 3 1 209.96 203.52 130.49 o -8 3 1 4.70 21.40 55.21 o -7 3 1 14.00 -13.99 43.33 o -6 3 1 13.24 -34.36 35.39 o -5 3 1 66.65 54.38 36.66 o -4 3 1 1839.00 1677.44 60.72 o -3 3 1 144.55 217.42 34.88 o -2 3 1 11982.81 12448.16 323.62 o -1 3 1 8066.43 7963.29 216.01 o 0 3 1 11104.89 12463.44 129.60 o 1 3 1 40.83 1.31 22.79 o 2 3 1 4645.10 4755.45 93.16 o 3 3 1 7381.60 7118.92 217.53 o 4 3 1 3247.68 3152.73 93.51 o 5 3 1 5390.60 4764.49 128.04 o 6 3 1 238.83 176.92 53.83 o 7 3 1 937.29 1523.50 146.81 o 8 3 1 150.09 184.31 81.84 o 9 3 1 358.08 350.52 143.65 o 10 3 1 41.57 60.04 127.29 o 11 3 1 29.63 -1.05 134.14 o -10 4 1 16.42 -21.99 142.19 o -9 4 1 262.63 338.26 138.70 o -8 4 1 41.13 -33.35 94.31 o -7 4 1 225.69 162.14 59.45 o -6 4 1 4.58 -32.87 32.87 o -5 4 1 1300.03 1280.13 182.81 o -4 4 1 51.99 15.03 27.67 o -3 4 1 2606.81 2531.13 105.99 o -2 4 1 5773.98 5662.99 184.37 o -1 4 1 688.11 702.07 72.65 o 0 4 1 10670.56 10740.14 215.32 o 1 4 1 365.46 387.23 37.58 o 2 4 1 1712.28 1629.65 60.22 o 3 4 1 1083.16 1019.32 45.73 o 4 4 1 711.89 683.73 86.06 o 5 4 1 0.10 -22.01 26.16 o 6 4 1 418.23 475.87 60.81 o 7 4 1 11.77 -1.14 63.62 o 8 4 1 26.75 -3.73 72.45 o 9 4 1 396.78 508.19 158.73 o 10 4 1 89.36 -21.70 178.80 o -10 5 1 27.04 33.97 149.56 o -9 5 1 2.19 -57.93 110.34 o -8 5 1 24.32 29.20 100.06 o -7 5 1 0.47 -28.14 85.51 o -6 5 1 1448.19 1711.29 324.80 o -5 5 1 194.93 264.71 50.81 o -4 5 1 12.37 6.99 29.95 o -3 5 1 1832.72 1562.51 70.15 o -2 5 1 136.34 154.54 38.24 o -1 5 1 11527.59 12239.12 299.67 o 0 5 1 9060.54 9293.70 142.60 o 1 5 1 5900.69 6413.54 157.98 o 2 5 1 455.98 402.79 39.62 o 3 5 1 245.43 264.10 34.18 o 4 5 1 358.71 366.67 43.45 o 5 5 1 2079.41 1998.93 84.67 o 6 5 1 1827.80 1995.08 121.36 o 7 5 1 1328.20 1777.84 164.73 o 8 5 1 337.89 387.95 137.52 o 9 5 1 103.89 221.63 142.11 o 10 5 1 22.04 37.38 187.26 o -10 6 1 124.55 102.93 146.72 o -9 6 1 146.44 202.96 137.88 o -8 6 1 23.36 62.77 112.68 o -7 6 1 756.88 919.02 176.39 o -6 6 1 27.26 4.01 60.83 o -5 6 1 1124.91 1188.01 165.69 o -4 6 1 1457.64 1282.10 73.03 o -3 6 1 12.80 38.16 34.36 o -2 6 1 1563.07 1585.07 70.33 o -1 6 1 2164.48 2151.50 80.34 o 0 6 1 7480.98 6449.39 130.47 o 1 6 1 1722.74 1743.59 68.12 o 2 6 1 0.64 -15.51 26.26 o 3 6 1 8.00 19.54 27.50 o 4 6 1 244.00 348.12 45.59 o 5 6 1 183.64 158.15 54.72 o 6 6 1 10.02 -52.40 61.06 o 7 6 1 29.90 -81.91 90.06 o 8 6 1 321.92 219.26 124.63 o 9 6 1 38.25 32.92 124.95 o 10 6 1 227.19 48.62 150.12 o -10 7 1 35.69 4.33 145.30 o -9 7 1 74.81 41.07 129.61 o -8 7 1 47.23 51.80 117.20 o -7 7 1 6.00 -76.06 90.27 o -6 7 1 20.16 -51.50 63.30 o -5 7 1 685.06 652.34 106.37 o -4 7 1 5.62 -10.03 38.75 o -3 7 1 708.22 870.56 80.95 o -2 7 1 116.90 43.44 37.93 o -1 7 1 3100.12 2858.61 98.45 o 0 7 1 3931.07 4128.71 115.08 o 1 7 1 4131.87 4103.60 111.04 o 2 7 1 1314.67 1240.75 70.61 o 3 7 1 2355.18 2370.96 78.02 o 4 7 1 4864.71 4309.07 147.92 o 5 7 1 280.24 302.45 63.16 o 6 7 1 1311.86 1781.02 218.91 o 7 7 1 4.55 -48.07 92.38 o 8 7 1 308.85 473.29 152.37 o 9 7 1 23.11 -47.96 121.96 o 10 7 1 49.07 -9.48 140.86 o -9 8 1 81.32 -15.49 141.10 o -8 8 1 286.21 337.00 149.80 o -7 8 1 407.10 642.13 156.69 o -6 8 1 616.89 892.66 171.42 o -5 8 1 781.40 685.51 113.08 o -4 8 1 866.38 1147.54 130.71 o -3 8 1 599.47 765.82 81.60 o -2 8 1 1240.69 1449.16 106.01 o -1 8 1 374.45 370.49 62.08 o 0 8 1 3372.01 3094.97 107.76 o 1 8 1 86.69 22.25 37.03 o 2 8 1 914.04 1022.09 102.04 o 3 8 1 0.33 -26.01 51.19 o 4 8 1 6.27 -33.24 53.79 o 5 8 1 4.83 -55.70 73.29 o 6 8 1 64.89 -6.41 93.30 o 7 8 1 43.36 108.24 119.29 o 8 8 1 13.53 58.32 126.47 o 9 8 1 48.41 -132.37 132.37 o -9 9 1 2.16 85.95 147.52 o -8 9 1 16.02 -31.39 98.70 o -7 9 1 1.21 -20.49 95.07 o -6 9 1 33.58 47.96 99.05 o -5 9 1 199.25 92.18 78.90 o -4 9 1 20.48 -28.57 61.00 o -3 9 1 536.57 472.39 73.85 o -2 9 1 244.15 209.76 60.36 o -1 9 1 694.90 789.66 86.00 o 0 9 1 1492.81 1344.89 89.37 o 1 9 1 299.59 302.10 59.24 o 2 9 1 830.73 1035.25 92.57 o 3 9 1 155.06 150.38 69.60 o 4 9 1 1773.80 1838.50 146.40 o 5 9 1 88.78 -10.81 80.00 o 6 9 1 578.86 718.79 170.88 o 7 9 1 99.15 50.62 106.63 o 8 9 1 344.98 373.56 160.22 o 9 9 1 7.61 -126.47 126.47 o -9 10 1 32.93 61.39 149.18 o -8 10 1 67.32 -29.04 138.24 o -7 10 1 130.67 98.12 132.61 o -6 10 1 79.03 53.10 108.86 o -5 10 1 227.21 110.33 85.82 o -4 10 1 771.31 966.21 132.08 o -3 10 1 105.16 78.67 67.58 o -2 10 1 1315.63 1400.79 119.81 o -1 10 1 180.56 407.55 76.30 o 0 10 1 47.66 -7.32 48.21 o 1 10 1 37.99 79.73 54.70 o 2 10 1 118.69 57.78 63.07 o 3 10 1 180.08 129.74 74.99 o 4 10 1 369.64 555.30 108.08 o 5 10 1 75.95 -3.80 99.61 o 6 10 1 0.82 -62.29 97.89 o 7 10 1 18.62 -78.08 112.04 o 8 10 1 114.25 -25.14 141.65 o 9 10 1 2.18 -75.57 147.87 o -8 11 1 2.76 -7.93 131.20 o -7 11 1 24.11 -4.04 135.74 o -6 11 1 27.51 -83.61 103.93 o -5 11 1 118.05 120.69 114.50 o -4 11 1 12.03 -51.30 75.06 o -3 11 1 153.38 98.96 74.12 o -2 11 1 788.76 735.70 119.14 o -1 11 1 115.36 109.13 64.45 o 0 11 1 1321.35 1538.06 149.68 o 1 11 1 32.97 0.38 65.01 o 2 11 1 834.40 693.58 115.08 o 3 11 1 85.06 146.14 84.20 o 4 11 1 305.09 305.27 122.96 o 5 11 1 67.63 74.83 114.26 o 6 11 1 532.68 583.59 167.22 o 7 11 1 97.75 49.03 126.29 o 8 11 1 157.36 108.38 157.70 o -8 12 1 144.04 -26.25 147.19 o -7 12 1 40.24 -36.97 132.12 o -6 12 1 274.62 182.89 131.69 o -5 12 1 8.84 1.76 119.73 o -4 12 1 20.81 -73.22 73.22 o -3 12 1 1.21 -50.91 73.42 o -2 12 1 89.44 -28.81 74.36 o -1 12 1 32.88 76.41 76.10 o 0 12 1 242.20 405.15 83.49 o 1 12 1 2.44 -53.93 74.93 o 2 12 1 123.98 19.50 80.18 o 3 12 1 183.75 111.20 89.17 o 4 12 1 31.51 41.17 102.02 o 5 12 1 7.14 -54.07 113.07 o 6 12 1 54.18 -11.19 129.27 o 7 12 1 1.41 -29.70 135.65 o 8 12 1 26.45 -112.42 139.42 o -7 13 1 0.38 -62.11 130.20 o -6 13 1 18.80 28.61 136.14 o -5 13 1 13.37 -115.20 115.20 o -4 13 1 255.98 156.43 142.22 o -3 13 1 84.05 47.43 91.17 o -2 13 1 114.81 51.36 87.44 o -1 13 1 249.92 194.54 96.24 o 0 13 1 386.57 359.59 104.18 o 1 13 1 0.08 -52.31 78.72 o 2 13 1 1102.91 1200.02 163.06 o 3 13 1 63.54 10.28 108.69 o 4 13 1 463.86 587.60 250.08 o 5 13 1 89.66 100.32 136.92 o 6 13 1 156.22 -47.74 137.49 o 7 13 1 0.06 -16.17 139.59 o -6 14 1 106.70 126.06 176.23 o -5 14 1 21.90 -127.30 127.30 o -4 14 1 273.61 367.33 162.08 o -3 14 1 1.94 -56.53 93.39 o -2 14 1 222.86 153.56 100.04 o -1 14 1 74.15 -29.77 110.26 o 0 14 1 9.39 -41.45 116.73 o 1 14 1 87.81 160.66 100.22 o 2 14 1 0.06 -5.04 90.74 o 3 14 1 6.75 44.43 119.78 o 4 14 1 4.40 -73.62 123.40 o 5 14 1 25.60 20.22 146.66 o 6 14 1 18.81 1.92 146.88 o -5 15 1 1.74 -28.35 143.89 o -4 15 1 13.46 86.70 147.87 o -3 15 1 2.55 -28.52 165.52 o -2 15 1 339.70 242.14 153.96 o -1 15 1 28.82 -7.98 229.82 o 0 15 1 343.03 376.38 161.32 o 1 15 1 26.62 -46.58 124.80 o 2 15 1 170.71 91.35 132.14 o 3 15 1 42.45 -8.86 134.83 o 4 15 1 113.49 -29.71 138.04 o 5 15 1 31.06 -11.24 140.43 o -4 16 1 68.23 189.37 162.30 o -3 16 1 60.58 -136.74 209.74 o -2 16 1 37.63 28.83 146.06 o -1 16 1 31.32 -9.10 143.25 o 0 16 1 12.42 -24.32 134.83 o 1 16 1 0.02 -126.32 137.62 o 2 16 1 4.36 -87.44 185.76 o 3 16 1 16.45 -55.31 140.56 o 4 16 1 33.13 -27.57 150.14 o -2 17 1 54.05 91.58 239.03 o -1 17 1 8.58 -53.36 159.76 o 0 17 1 50.18 34.43 154.49 o 1 17 1 33.43 -95.08 225.82 o 2 17 1 119.53 188.89 278.15 o -10 0 2 307.35 332.25 206.19 o 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