# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_I _shelx_title ' 040507A in P-1' _shelx_refln_list_code 4 _shelx_F_calc_maximum 223.23 _exptl_crystal_F_000 630.00 _reflns_d_resolution_high 0.7975 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 9.3254 _cell_length_b 12.3121 _cell_length_c 12.8291 _cell_angle_alpha 78.464 _cell_angle_beta 72.067 _cell_angle_gamma 85.072 _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 1824.31 1808.59 39.50 o 3 0 0 970.00 1158.16 37.10 o 4 0 0 80.26 58.82 17.48 o 5 0 0 5.08 5.45 19.16 o 6 0 0 751.53 737.69 44.54 o 7 0 0 172.85 183.02 34.35 o 8 0 0 15.71 51.02 34.15 o 9 0 0 77.40 17.99 39.30 o 10 0 0 36.03 88.32 43.07 o 11 0 0 141.67 213.40 60.19 o -11 1 0 6.67 23.55 54.99 o -10 1 0 64.78 153.51 45.56 o -9 1 0 181.75 221.35 42.10 o -8 1 0 386.72 367.77 45.56 o -7 1 0 185.60 252.08 37.77 o -6 1 0 75.41 48.37 23.90 o -5 1 0 312.86 295.57 23.65 o -4 1 0 1332.57 1278.84 21.97 o -3 1 0 5300.51 5333.46 84.58 o -2 1 0 246.59 252.68 8.36 o -1 1 0 293.82 362.01 10.55 o 1 1 0 544.94 525.21 11.31 o 2 1 0 751.30 797.71 41.38 o 3 1 0 3587.03 3537.37 69.47 o 4 1 0 2006.08 1905.58 53.82 o 5 1 0 1605.21 1412.79 51.63 o 6 1 0 0.94 -14.07 19.83 o 7 1 0 2.54 18.25 25.89 o 8 1 0 15.57 -32.72 32.72 o 9 1 0 292.01 320.37 48.62 o 10 1 0 299.10 388.52 52.39 o 11 1 0 56.92 78.49 57.03 o -10 2 0 13.76 28.69 43.53 o -9 2 0 51.35 72.37 38.17 o -8 2 0 16.05 80.48 37.31 o -7 2 0 0.36 16.05 26.81 o -6 2 0 8.92 6.42 23.29 o -5 2 0 1809.21 1787.42 31.79 o -4 2 0 752.57 678.72 22.48 o -3 2 0 398.09 381.75 21.38 o -2 2 0 649.20 800.58 17.26 o -1 2 0 5190.37 5081.64 71.25 o 0 2 0 2967.83 3057.11 49.49 o 1 2 0 7841.31 8198.58 78.07 o 2 2 0 5513.83 5577.82 47.88 o 3 2 0 322.23 280.23 13.46 o 4 2 0 393.67 426.49 26.09 o 5 2 0 228.39 218.95 22.83 o 6 2 0 2616.30 2550.71 76.70 o 7 2 0 352.12 374.91 39.55 o 8 2 0 63.79 131.70 34.61 o 9 2 0 2.85 33.43 41.84 o 10 2 0 81.00 108.75 30.90 o 11 2 0 0.59 -22.32 35.32 o -10 3 0 0.03 -38.63 41.03 o -9 3 0 0.56 -2.34 40.62 o -8 3 0 83.15 55.60 33.69 o -7 3 0 0.36 -17.23 27.27 o -6 3 0 37.53 69.87 13.13 o -5 3 0 8.08 -0.54 12.38 o -4 3 0 5179.40 5845.31 72.72 o -3 3 0 435.45 487.75 16.89 o -2 3 0 1282.34 1123.47 22.93 o -1 3 0 421.86 435.70 12.85 o 0 3 0 5784.27 6368.94 65.54 o 1 3 0 1164.23 1274.83 21.95 o 2 3 0 205.58 169.77 7.24 o 3 3 0 1053.96 1076.20 17.57 o 4 3 0 1382.46 1278.77 19.93 o 5 3 0 3004.19 2768.34 71.81 o 6 3 0 173.64 197.34 29.71 o 7 3 0 186.34 182.00 33.48 o 8 3 0 171.64 172.02 24.83 o 9 3 0 150.53 184.62 28.85 o 10 3 0 60.77 106.82 40.31 o -10 4 0 56.06 122.32 47.35 o -9 4 0 109.60 76.19 39.65 o -8 4 0 175.40 165.84 37.56 o -7 4 0 72.38 71.96 30.89 o -6 4 0 203.39 183.69 17.12 o -5 4 0 548.99 502.91 31.65 o -4 4 0 360.23 372.23 17.71 o -3 4 0 83.28 80.07 10.83 o -2 4 0 1495.90 1466.79 41.41 o -1 4 0 172.89 113.37 15.93 o 0 4 0 36.46 48.81 7.33 o 1 4 0 1961.88 1896.73 30.76 o 2 4 0 459.57 523.72 12.93 o 3 4 0 1290.12 1374.98 21.54 o 4 4 0 1113.02 1170.96 20.88 o 5 4 0 644.40 663.37 25.26 o 6 4 0 2920.00 3005.68 58.94 o 7 4 0 5186.90 5107.49 124.51 o 8 4 0 25.06 19.53 20.64 o 9 4 0 11.54 45.26 25.82 o 10 4 0 21.78 30.79 30.85 o -10 5 0 9.11 15.95 44.85 o -9 5 0 59.08 71.76 39.09 o -8 5 0 56.81 84.15 39.40 o -7 5 0 83.41 76.45 32.26 o -6 5 0 1.39 -0.97 20.56 o -5 5 0 258.41 253.95 18.44 o -4 5 0 99.49 88.37 13.87 o -3 5 0 64.27 67.98 12.31 o -2 5 0 669.98 582.19 19.48 o -1 5 0 577.57 510.40 15.54 o 0 5 0 284.97 277.90 12.75 o 1 5 0 343.79 362.84 25.10 o 2 5 0 1419.59 1377.98 24.01 o 3 5 0 1391.67 1327.85 31.40 o 4 5 0 2172.53 2115.56 33.27 o 5 5 0 536.53 483.39 23.04 o 6 5 0 67.46 37.86 16.32 o 7 5 0 19.95 30.00 25.18 o 8 5 0 189.77 225.71 32.62 o 9 5 0 5.42 -23.45 28.72 o 10 5 0 64.50 50.49 31.01 o -10 6 0 41.99 -22.99 45.46 o -9 6 0 0.56 6.57 44.60 o -8 6 0 228.85 154.68 38.33 o -7 6 0 5.41 45.56 34.50 o -6 6 0 70.19 84.53 17.25 o -5 6 0 181.57 165.06 21.38 o -4 6 0 380.08 401.69 24.67 o -3 6 0 76.65 65.73 16.00 o -2 6 0 2077.79 2066.10 42.35 o -1 6 0 1.24 4.56 8.69 o 0 6 0 1546.63 1565.05 40.47 o 1 6 0 350.13 325.32 15.44 o 2 6 0 1016.62 995.57 26.23 o 3 6 0 151.57 154.32 10.14 o 4 6 0 406.53 424.10 15.78 o 5 6 0 0.02 9.33 13.84 o 6 6 0 100.31 130.03 31.73 o 7 6 0 144.79 160.58 22.93 o 8 6 0 25.99 46.78 23.57 o 9 6 0 89.67 57.39 32.77 o 10 6 0 18.01 1.02 36.03 o -9 7 0 10.41 39.24 42.66 o -8 7 0 0.14 -10.14 36.49 o -7 7 0 126.12 150.96 39.50 o -6 7 0 10.78 -12.00 29.61 o -5 7 0 30.58 47.33 16.51 o -4 7 0 294.03 243.88 19.43 o -3 7 0 308.29 264.94 18.72 o -2 7 0 2.17 -9.75 11.08 o -1 7 0 189.86 170.37 12.23 o 0 7 0 21.58 29.82 10.82 o 1 7 0 56.06 66.45 16.46 o 2 7 0 1811.67 1777.68 37.91 o 3 7 0 1766.26 1729.26 43.37 o 4 7 0 13.38 6.42 11.90 o 5 7 0 1021.59 916.12 48.93 o 6 7 0 372.58 390.35 36.24 o 7 7 0 389.16 337.40 39.50 o 8 7 0 24.78 54.53 32.11 o 9 7 0 3.47 -1.53 35.88 o -9 8 0 91.76 134.09 54.02 o -8 8 0 5.91 5.66 42.91 o -7 8 0 3.52 24.87 38.02 o -6 8 0 91.29 110.29 20.46 o -5 8 0 7.86 11.56 17.00 o -4 8 0 16.01 -6.88 31.34 o -3 8 0 32.64 20.21 20.59 o -2 8 0 2000.74 2126.88 41.52 o -1 8 0 32.37 19.21 19.21 o 0 8 0 322.01 342.08 24.87 o 1 8 0 569.12 457.68 21.11 o 2 8 0 1813.82 1742.44 56.57 o 3 8 0 258.57 235.90 29.38 o 4 8 0 93.32 68.64 15.86 o 5 8 0 76.15 70.64 27.06 o 6 8 0 54.50 88.02 30.63 o 7 8 0 1.21 -26.15 26.66 o 8 8 0 95.27 146.73 38.79 o 9 8 0 51.11 52.65 40.82 o -8 9 0 13.37 32.92 45.87 o -7 9 0 16.92 -21.76 38.53 o -6 9 0 111.96 132.85 23.50 o -5 9 0 972.07 1020.39 37.88 o -4 9 0 1.91 3.77 21.97 o -3 9 0 2.42 3.16 21.46 o -2 9 0 959.53 853.43 44.19 o -1 9 0 431.34 438.46 34.81 o 0 9 0 128.92 116.56 15.70 o 1 9 0 42.92 32.74 12.64 o 2 9 0 302.43 294.20 19.65 o 3 9 0 98.13 112.61 21.89 o 4 9 0 243.16 228.95 20.32 o 5 9 0 340.86 371.95 38.38 o 6 9 0 193.50 197.19 33.99 o 7 9 0 13.78 30.12 34.35 o 8 9 0 2.07 25.13 38.22 o 9 9 0 184.95 219.56 48.21 o -6 10 0 78.35 80.07 31.65 o -5 10 0 10.05 2.96 27.37 o -4 10 0 0.16 10.04 25.64 o -3 10 0 271.10 323.18 32.11 o -2 10 0 73.08 44.80 22.83 o -1 10 0 181.69 216.10 27.67 o 0 10 0 8.16 10.22 20.87 o 1 10 0 685.07 636.00 34.76 o 2 10 0 55.22 67.86 15.87 o 3 10 0 414.28 379.24 23.68 o 4 10 0 127.19 122.26 19.00 o 5 10 0 0.21 25.89 25.43 o 6 10 0 6.95 -3.77 32.36 o 7 10 0 259.76 246.93 44.09 o 8 10 0 209.63 176.90 48.06 o -6 11 0 490.69 502.32 46.58 o -5 11 0 203.44 219.00 35.73 o -4 11 0 77.78 78.49 28.29 o -3 11 0 0.52 10.60 27.47 o -2 11 0 7.95 52.14 24.97 o -1 11 0 7.76 11.57 22.73 o 0 11 0 382.74 427.63 25.99 o 1 11 0 22.04 44.24 16.53 o 2 11 0 25.33 31.22 21.99 o 3 11 0 78.39 96.52 19.65 o 4 11 0 90.80 74.19 20.86 o 5 11 0 38.77 28.54 31.19 o 6 11 0 3.24 -34.50 34.50 o 7 11 0 34.87 52.90 41.44 o -6 12 0 47.58 21.35 37.36 o -5 12 0 3.96 69.16 31.70 o -4 12 0 15.86 62.64 33.99 o -3 12 0 20.36 21.41 30.27 o -2 12 0 9.15 12.33 26.86 o -1 12 0 93.18 104.58 29.71 o 0 12 0 7.66 5.40 29.41 o 1 12 0 1.34 -4.25 17.75 o 2 12 0 182.59 164.88 21.92 o 3 12 0 0.94 -5.14 17.93 o 4 12 0 164.56 141.99 33.18 o 5 12 0 339.31 319.20 43.47 o 6 12 0 0.37 -37.15 37.15 o -5 13 0 115.19 76.50 41.08 o -4 13 0 22.12 -5.91 36.64 o -3 13 0 0.30 36.90 30.68 o -2 13 0 0.82 -29.10 29.10 o -1 13 0 0.97 12.89 29.25 o 0 13 0 37.70 23.90 33.99 o 1 13 0 221.46 284.22 31.62 o 2 13 0 523.79 480.22 38.33 o 3 13 0 5.40 38.14 22.41 o 4 13 0 9.04 -3.09 23.40 o 5 13 0 108.61 111.16 34.91 o -3 14 0 17.21 2.55 34.66 o -2 14 0 3.57 55.35 35.68 o -1 14 0 1.22 0.46 36.59 o 0 14 0 23.08 30.32 37.77 o 1 14 0 55.67 62.20 25.49 o 2 14 0 0.11 -16.29 23.79 o 3 14 0 29.37 16.23 25.35 o 4 14 0 20.12 22.43 35.98 o -1 15 0 0.12 84.09 45.00 o 0 15 0 50.86 87.76 43.88 o 1 15 0 216.85 264.26 48.83 o -3 -14 1 81.23 125.37 36.26 o -2 -14 1 65.53 51.04 41.92 o -1 -14 1 37.25 18.65 39.45 o 0 -14 1 20.31 30.17 35.06 o 1 -14 1 12.79 7.95 38.33 o 2 -14 1 3.06 -34.56 38.89 o 3 -14 1 0.07 -39.04 39.04 o -5 -13 1 62.27 46.28 39.24 o -4 -13 1 0.76 38.22 35.47 o -3 -13 1 63.77 103.49 24.49 o -2 -13 1 44.05 32.37 25.10 o -1 -13 1 73.60 68.70 22.46 o 0 -13 1 4.43 39.14 33.03 o 1 -13 1 2.33 27.37 33.38 o 2 -13 1 0.22 -28.59 28.59 o 3 -13 1 1.29 7.03 30.99 o 4 -13 1 31.57 107.18 34.25 o 5 -13 1 38.08 86.85 41.18 o -6 -12 1 65.30 110.49 41.89 o -5 -12 1 252.23 261.15 44.80 o -4 -12 1 437.16 505.73 33.03 o -3 -12 1 57.82 64.54 21.89 o -2 -12 1 2.36 10.64 18.00 o -1 -12 1 64.23 87.14 22.30 o 0 -12 1 66.77 99.15 30.15 o 1 -12 1 159.82 156.31 30.99 o 2 -12 1 64.97 35.63 30.78 o 3 -12 1 18.38 16.72 30.43 o 4 -12 1 9.30 54.74 31.65 o 5 -12 1 1.14 27.98 34.45 o 6 -12 1 2.50 -6.22 38.07 o -7 -11 1 45.90 24.46 36.19 o -6 -11 1 14.89 14.07 32.87 o -5 -11 1 11.69 50.35 29.87 o -4 -11 1 43.81 32.84 20.66 o -3 -11 1 50.84 54.41 19.33 o -2 -11 1 342.47 335.27 23.32 o -1 -11 1 426.57 419.44 25.27 o 0 -11 1 92.21 106.25 22.14 o 1 -11 1 222.26 242.40 31.14 o 2 -11 1 5.28 13.40 23.19 o 3 -11 1 36.62 24.36 28.34 o 4 -11 1 26.61 45.36 29.36 o 5 -11 1 324.92 376.28 41.33 o 6 -11 1 432.21 489.94 47.50 o -8 -10 1 51.26 55.96 45.31 o -7 -10 1 5.87 47.45 33.64 o -6 -10 1 16.53 73.49 34.96 o -5 -10 1 438.88 473.78 44.75 o -4 -10 1 471.35 498.12 30.83 o -3 -10 1 440.17 474.94 26.68 o -2 -10 1 679.79 690.72 28.85 o -1 -10 1 8.77 11.72 13.86 o 0 -10 1 0.06 7.85 14.36 o 1 -10 1 211.38 230.47 31.65 o 2 -10 1 1202.27 1264.02 57.24 o 3 -10 1 74.07 96.89 26.76 o 4 -10 1 44.13 88.73 25.18 o 5 -10 1 76.39 106.37 29.05 o 6 -10 1 18.96 31.75 30.94 o -8 -9 1 67.96 56.78 41.13 o -7 -9 1 88.79 103.46 38.17 o -6 -9 1 198.26 196.12 33.69 o -5 -9 1 68.09 58.61 30.12 o -4 -9 1 25.02 21.73 15.51 o -3 -9 1 108.19 116.86 17.40 o -2 -9 1 250.06 267.67 19.94 o -1 -9 1 215.91 215.11 26.40 o 0 -9 1 1125.71 1149.26 57.49 o 1 -9 1 734.92 779.38 43.02 o 2 -9 1 423.50 430.87 33.08 o 3 -9 1 3.04 23.85 22.73 o 4 -9 1 5.88 9.12 22.17 o 5 -9 1 301.16 321.64 23.56 o 6 -9 1 18.46 0.77 22.68 o 7 -9 1 15.23 17.02 38.79 o 8 -9 1 5.29 32.36 42.66 o -9 -8 1 75.16 98.11 39.04 o -8 -8 1 4.46 50.81 32.72 o -7 -8 1 54.75 40.62 29.15 o -6 -8 1 4.41 -24.82 24.82 o -5 -8 1 357.30 430.10 38.89 o -4 -8 1 107.01 98.60 17.24 o -3 -8 1 1520.08 1507.51 38.44 o -2 -8 1 422.15 439.31 22.14 o -1 -8 1 522.81 553.88 34.84 o 0 -8 1 155.78 174.30 17.71 o 1 -8 1 1316.77 1201.22 48.57 o 2 -8 1 1514.82 1539.35 34.91 o 3 -8 1 647.83 586.51 24.02 o 4 -8 1 610.10 645.14 27.05 o 5 -8 1 95.98 126.57 18.87 o 6 -8 1 381.68 409.86 26.90 o 7 -8 1 9.65 12.08 36.80 o 8 -8 1 150.05 184.04 46.07 o 9 -8 1 9.71 81.34 51.37 o -9 -7 1 54.75 101.78 39.35 o -8 -7 1 2.28 8.61 28.90 o -7 -7 1 578.03 657.26 50.00 o -6 -7 1 690.02 717.30 46.12 o -5 -7 1 0.38 -2.40 20.44 o -4 -7 1 334.87 344.59 20.64 o -3 -7 1 20.53 14.05 10.89 o -2 -7 1 1783.46 1846.86 27.94 o -1 -7 1 842.18 825.58 25.47 o 0 -7 1 1351.87 1289.11 47.53 o 1 -7 1 102.74 87.50 9.12 o 2 -7 1 219.01 231.56 15.70 o 3 -7 1 158.00 213.23 24.97 o 4 -7 1 132.66 104.25 16.21 o 5 -7 1 170.21 180.25 19.24 o 6 -7 1 360.97 353.51 24.45 o 7 -7 1 338.53 380.72 45.46 o 8 -7 1 32.64 87.25 41.54 o 9 -7 1 57.02 61.57 46.48 o -10 -6 1 53.40 114.93 41.79 o -9 -6 1 13.75 -4.38 37.00 o -8 -6 1 45.06 45.83 24.82 o -7 -6 1 21.59 1.55 20.49 o -6 -6 1 2.93 7.65 17.63 o -5 -6 1 79.37 69.21 14.95 o -4 -6 1 1277.36 1316.66 25.84 o -3 -6 1 1507.09 1561.87 26.85 o -2 -6 1 13.29 19.21 7.70 o -1 -6 1 570.58 546.58 35.73 o 0 -6 1 357.83 355.88 17.99 o 1 -6 1 326.09 313.02 11.36 o 2 -6 1 247.25 215.49 13.56 o 3 -6 1 2376.90 2257.43 43.01 o 4 -6 1 539.75 563.07 23.84 o 5 -6 1 350.90 345.97 30.91 o 6 -6 1 213.10 250.27 20.99 o 7 -6 1 104.70 90.06 31.50 o 8 -6 1 107.12 106.93 40.16 o 9 -6 1 260.85 287.50 46.89 o 10 -6 1 11.28 51.22 46.38 o -10 -5 1 14.12 -10.46 38.84 o -9 -5 1 18.70 24.95 27.36 o -8 -5 1 121.25 64.63 24.11 o -7 -5 1 119.93 98.09 25.74 o -6 -5 1 59.84 71.62 18.55 o -5 -5 1 898.44 939.05 31.06 o -4 -5 1 144.58 145.72 10.74 o -3 -5 1 2.87 -4.05 7.29 o -2 -5 1 552.52 595.98 16.51 o -1 -5 1 470.64 417.97 15.51 o 0 -5 1 2924.20 2894.28 42.21 o 1 -5 1 786.47 716.86 14.60 o 2 -5 1 739.12 778.95 21.10 o 3 -5 1 20.97 12.18 11.65 o 4 -5 1 1262.94 1355.22 56.70 o 5 -5 1 34.33 35.36 13.40 o 6 -5 1 1010.08 1036.33 32.83 o 7 -5 1 143.90 143.37 32.72 o 8 -5 1 323.70 303.71 42.56 o 9 -5 1 44.17 5.61 42.10 o 10 -5 1 0.11 6.32 44.19 o -10 -4 1 58.24 78.95 34.24 o -9 -4 1 13.49 10.53 24.73 o -8 -4 1 167.42 153.62 24.09 o -7 -4 1 86.90 89.50 20.67 o -6 -4 1 2632.36 2628.22 55.66 o -5 -4 1 307.08 290.92 22.63 o -4 -4 1 83.82 73.97 16.06 o -3 -4 1 298.91 284.02 10.99 o -2 -4 1 80.41 51.79 7.68 o -1 -4 1 3.80 1.73 6.96 o 0 -4 1 2050.25 2172.06 42.33 o 1 -4 1 38.63 51.85 5.74 o 2 -4 1 1528.33 1464.55 27.98 o 3 -4 1 1022.97 923.98 23.85 o 4 -4 1 1326.87 1348.22 31.43 o 5 -4 1 1142.22 1173.32 30.74 o 6 -4 1 31.70 35.62 15.23 o 7 -4 1 62.49 76.30 30.73 o 8 -4 1 203.38 193.93 40.21 o 9 -4 1 120.89 109.99 44.29 o 10 -4 1 31.66 164.16 51.99 o -10 -3 1 262.52 324.99 62.84 o -9 -3 1 50.69 78.59 43.07 o -8 -3 1 132.24 72.22 34.91 o -7 -3 1 78.22 27.98 28.08 o -6 -3 1 11.61 -5.35 18.81 o -5 -3 1 263.52 207.53 24.82 o -4 -3 1 5.16 -1.62 7.71 o -3 -3 1 688.46 692.95 16.86 o -2 -3 1 5577.71 5679.86 51.65 o -1 -3 1 271.44 215.69 9.71 o 0 -3 1 15706.34 15517.56 140.87 o 1 -3 1 873.81 767.00 18.32 o 2 -3 1 1544.94 1492.53 26.63 o 3 -3 1 830.93 824.03 38.66 o 4 -3 1 2044.14 2275.02 39.28 o 5 -3 1 164.01 207.57 14.49 o 6 -3 1 664.45 647.10 22.55 o 7 -3 1 648.71 602.88 46.94 o 8 -3 1 76.74 118.70 37.51 o 9 -3 1 36.23 54.38 35.47 o 10 -3 1 28.33 76.86 41.23 o -10 -2 1 2.70 -32.82 42.56 o -9 -2 1 71.93 77.06 38.17 o -8 -2 1 80.38 100.51 36.49 o -7 -2 1 364.26 391.73 39.60 o -6 -2 1 6.91 -15.90 22.07 o -5 -2 1 126.99 71.05 20.95 o -4 -2 1 6.03 2.76 12.05 o -3 -2 1 1667.81 1667.74 29.99 o -2 -2 1 1.01 -9.38 9.38 o -1 -2 1 889.09 941.35 22.32 o 0 -2 1 9493.97 9292.89 124.41 o 1 -2 1 6520.69 6792.39 205.09 o 2 -2 1 2185.58 2176.21 38.33 o 3 -2 1 4169.83 4237.95 52.74 o 4 -2 1 2993.33 3096.75 66.33 o 5 -2 1 110.12 117.37 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