# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_I _shelx_title ' 2007src0427 in P2(1)/n' _shelx_refln_list_code 4 _shelx_F_calc_maximum 194.30 _exptl_crystal_F_000 744.00 _reflns_d_resolution_high 0.8255 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 4.8178 _cell_length_b 12.1967 _cell_length_c 29.5760 _cell_angle_alpha 90.000 _cell_angle_beta 93.265 _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 1533.51 1156.57 119.77 o 4 0 0 3.33 -42.44 28.29 o 1 1 0 92.31 1235.62 295.29 o 2 1 0 413.96 65.29 43.82 o 4 1 0 161.97 161.24 28.75 o 5 1 0 347.40 449.09 37.41 o 0 2 0 2781.40 3417.46 77.82 o 1 2 0 37754.04 32823.55 627.24 o 2 2 0 1235.70 1203.88 57.06 o 3 2 0 302.31 345.76 16.28 o 4 2 0 65.70 132.71 33.90 o 5 2 0 49.00 99.09 49.00 o 1 3 0 74.38 69.99 10.29 o 2 3 0 657.64 361.04 53.10 o 4 3 0 58.11 84.53 28.99 o 5 3 0 9.96 -4.84 44.28 o 0 4 0 107.05 55.86 19.49 o 1 4 0 3982.71 3600.62 74.42 o 2 4 0 1447.76 1347.52 40.83 o 3 4 0 615.84 608.17 22.80 o 4 4 0 35.53 253.84 53.38 o 5 4 0 19.43 97.36 38.50 o 2 5 0 301.96 377.07 26.17 o 3 5 0 325.57 321.36 16.39 o 4 5 0 443.54 251.93 21.40 o 5 5 0 71.06 -74.58 49.72 o 0 6 0 1332.63 1870.55 87.10 o 1 6 0 391.18 238.21 13.57 o 2 6 0 193.27 214.53 19.55 o 3 6 0 263.03 296.27 30.94 o 4 6 0 8.35 -49.36 52.00 o 5 6 0 33.33 46.93 56.78 o 1 7 0 10.68 10.32 20.98 o 2 7 0 260.53 197.27 24.43 o 3 7 0 283.40 148.34 29.56 o 4 7 0 16.91 -1.60 21.76 o 5 7 0 139.21 119.64 40.26 o 0 8 0 601.30 661.25 38.51 o 1 8 0 325.01 294.91 32.69 o 2 8 0 26.53 112.43 78.56 o 3 8 0 99.37 205.31 31.67 o 4 8 0 13.14 -1.39 20.72 o 1 9 0 17.59 15.83 48.40 o 2 9 0 65.65 49.74 30.55 o 3 9 0 165.08 323.27 23.76 o 4 9 0 116.62 93.64 88.84 o 0 10 0 609.45 671.14 70.38 o 1 10 0 370.28 376.53 71.43 o 2 10 0 64.68 -40.74 31.46 o 3 10 0 55.59 87.37 58.65 o 4 10 0 1.15 -37.04 24.69 o 1 11 0 10.77 29.52 52.19 o 2 11 0 98.74 91.85 43.45 o 3 11 0 83.17 205.06 29.28 o 1 12 0 85.38 64.89 38.89 o 2 12 0 504.73 541.35 43.80 o 3 12 0 14.36 -18.40 44.64 o 1 13 0 1.13 154.82 60.50 o 2 13 0 53.21 4.44 36.81 o 0 14 0 68.73 8.63 61.08 o 1 14 0 403.00 482.49 91.45 o -5 0 1 26.64 13.73 45.71 o -3 0 1 433.53 585.10 57.60 o -1 0 1 16488.65 14237.75 374.39 o 1 0 1 11148.22 9453.76 227.05 o 3 0 1 92.59 114.25 37.05 o 5 0 1 106.14 148.09 35.65 o -5 1 1 48.03 6.86 41.24 o -4 1 1 608.80 698.61 42.71 o -3 1 1 65.41 89.11 23.16 o -2 1 1 4612.47 4286.99 100.62 o -1 1 1 7073.59 6231.32 96.60 o 1 1 1 3978.06 3338.59 52.14 o 2 1 1 107.24 52.59 11.95 o 3 1 1 53.30 164.59 39.76 o 4 1 1 93.06 169.25 35.39 o 5 1 1 19.95 116.08 27.66 o -5 2 1 378.26 431.31 40.32 o -4 2 1 297.26 383.63 49.76 o -3 2 1 42.28 19.36 9.22 o -2 2 1 1054.15 976.80 39.40 o -1 2 1 3217.67 4984.74 2678.40 o 0 2 1 114.68 106.52 6.09 o 1 2 1 8336.00 7895.75 132.08 o 2 2 1 1083.59 853.76 51.91 o 3 2 1 791.26 648.75 24.43 o 4 2 1 51.20 409.70 40.85 o 5 2 1 19.91 33.27 43.09 o -5 3 1 0.60 42.70 78.63 o -4 3 1 52.19 82.76 29.60 o -3 3 1 4375.82 5156.50 134.47 o -2 3 1 2967.19 2712.21 74.34 o -1 3 1 123.78 138.29 12.77 o 0 3 1 40.28 80.57 7.62 o 1 3 1 1522.77 1260.59 37.94 o 2 3 1 4.33 50.04 10.23 o 3 3 1 169.47 422.41 21.55 o 4 3 1 40.69 95.15 31.74 o 5 3 1 95.75 210.61 51.89 o -5 4 1 2.82 84.43 91.71 o -4 4 1 454.87 289.59 51.66 o -3 4 1 132.10 139.36 16.55 o -2 4 1 133.56 97.13 16.67 o -1 4 1 337.83 794.28 100.70 o 0 4 1 1438.02 1791.71 37.63 o 1 4 1 109.62 686.76 63.61 o 2 4 1 873.30 614.29 27.24 o 3 4 1 467.17 476.97 29.76 o 4 4 1 615.91 554.88 23.77 o 5 4 1 593.91 688.36 59.90 o -5 5 1 203.01 58.39 89.13 o -4 5 1 54.38 125.96 24.28 o -3 5 1 451.24 441.21 22.89 o -2 5 1 795.19 808.30 26.53 o -1 5 1 2168.74 2033.54 58.31 o 0 5 1 348.79 393.43 16.77 o 1 5 1 240.37 72.29 18.17 o 2 5 1 1316.12 1242.65 46.74 o 3 5 1 255.58 376.74 24.56 o 4 5 1 287.30 330.38 26.66 o 5 5 1 3.50 -63.19 48.02 o -5 6 1 89.60 53.24 58.33 o -4 6 1 26.54 30.06 20.69 o -3 6 1 24.13 62.09 31.72 o -2 6 1 460.24 433.27 22.04 o -1 6 1 34.50 47.85 28.60 o 0 6 1 1159.63 1484.12 46.34 o 1 6 1 289.13 373.59 22.01 o 2 6 1 1971.79 1850.95 73.31 o 3 6 1 230.80 340.40 27.63 o 4 6 1 46.52 -3.12 44.83 o 5 6 1 78.21 64.99 62.08 o -5 7 1 3.31 -12.50 47.91 o -4 7 1 80.57 227.76 53.46 o -3 7 1 1161.38 1405.82 71.67 o -2 7 1 615.90 556.08 44.47 o -1 7 1 14.49 5.07 27.06 o 0 7 1 93.47 156.41 24.76 o 1 7 1 162.32 102.77 24.26 o 3 7 1 879.70 827.78 46.74 o 4 7 1 87.11 54.91 21.03 o 5 7 1 6.74 -103.17 90.85 o -4 8 1 8.51 -43.86 34.96 o -3 8 1 93.83 52.86 25.27 o -2 8 1 295.79 302.66 27.13 o -1 8 1 75.89 55.36 21.71 o 0 8 1 658.06 859.20 36.24 o 1 8 1 387.12 305.58 37.37 o 2 8 1 28.31 92.17 25.16 o 3 8 1 774.97 609.09 53.70 o 4 8 1 267.80 478.31 94.98 o -4 9 1 177.68 257.04 46.15 o -3 9 1 125.24 29.10 39.49 o -2 9 1 362.20 332.95 46.30 o -1 9 1 81.16 141.23 27.69 o 0 9 1 30.45 42.57 19.26 o 1 9 1 340.65 382.56 77.72 o 2 9 1 920.19 842.88 72.52 o 3 9 1 82.60 34.84 56.64 o 4 9 1 5.01 141.75 99.62 o -4 10 1 218.84 273.03 42.91 o -3 10 1 180.94 125.79 38.47 o -2 10 1 27.36 -28.41 34.53 o -1 10 1 684.89 760.91 48.59 o 0 10 1 19.04 83.18 22.96 o 1 10 1 1437.89 1354.24 88.88 o 2 10 1 85.79 296.60 41.01 o 3 10 1 8.48 -5.79 32.17 o 4 10 1 97.95 147.53 33.95 o -3 11 1 0.42 -17.38 55.33 o -2 11 1 235.24 328.71 58.25 o -1 11 1 82.30 -33.71 29.88 o 0 11 1 60.89 140.17 34.46 o 1 11 1 138.62 139.89 35.39 o 2 11 1 22.76 90.52 48.11 o 3 11 1 3.59 43.62 36.06 o -3 12 1 18.38 222.21 102.17 o -2 12 1 43.33 66.52 52.01 o 1 12 1 1.41 54.58 40.87 o 2 12 1 53.78 36.87 37.95 o 3 12 1 14.30 -93.07 81.14 o -2 13 1 92.89 109.10 68.94 o -1 13 1 25.84 130.09 38.87 o 0 13 1 13.47 -101.50 67.67 o 1 13 1 10.08 -80.99 65.84 o 2 13 1 50.25 67.27 42.36 o -1 14 1 36.65 322.76 79.13 o 0 14 1 58.19 87.44 62.44 o -4 0 2 2.55 92.01 103.22 o -2 0 2 771.54 594.58 43.94 o 2 0 2 8.40 -3.63 17.89 o 4 0 2 82.60 170.24 60.32 o -5 1 2 13.14 14.63 38.44 o -4 1 2 486.39 577.59 50.62 o -3 1 2 523.86 492.92 37.87 o -2 1 2 1138.13 1012.75 21.46 o -1 1 2 320.75 602.30 194.86 o 1 1 2 2343.40 2355.91 38.31 o 2 1 2 511.78 338.13 28.88 o 3 1 2 1370.13 1460.88 39.03 o 4 1 2 75.74 179.42 26.93 o 5 1 2 81.11 79.70 27.27 o -5 2 2 182.66 206.42 52.22 o -4 2 2 271.93 306.36 45.04 o -3 2 2 151.81 240.81 17.42 o -2 2 2 2829.16 2729.85 100.64 o -1 2 2 746.56 2243.87 1025.63 o 0 2 2 979.14 1129.56 22.16 o 1 2 2 8848.87 7826.21 134.17 o 2 2 2 1002.68 733.15 18.25 o 3 2 2 54.55 63.95 7.45 o 4 2 2 105.23 -35.89 52.51 o 5 2 2 18.03 10.30 45.91 o -5 3 2 6.63 61.29 54.95 o -4 3 2 311.22 188.54 49.16 o -3 3 2 453.60 516.86 20.76 o -2 3 2 65.25 19.48 22.83 o -1 3 2 1465.24 1347.19 36.44 o 0 3 2 1678.06 2267.17 39.09 o 1 3 2 880.30 852.87 19.19 o 2 3 2 2546.41 2493.19 50.90 o 3 3 2 370.69 327.16 13.55 o 4 3 2 34.38 27.81 38.12 o 5 3 2 7.68 -67.28 44.86 o -5 4 2 28.33 -49.90 94.03 o -4 4 2 64.72 106.04 49.05 o -3 4 2 294.34 443.47 21.27 o -2 4 2 1004.45 882.90 28.24 o -1 4 2 1352.11 1433.95 35.78 o 0 4 2 419.73 505.25 17.53 o 1 4 2 3563.90 3298.35 65.68 o 2 4 2 388.82 368.98 14.08 o 3 4 2 229.99 311.72 17.11 o 4 4 2 299.33 279.40 23.09 o 5 4 2 17.89 195.41 67.13 o -5 5 2 21.94 -48.65 50.29 o -4 5 2 57.63 36.86 47.50 o -3 5 2 155.22 251.27 20.65 o -2 5 2 2252.52 2441.18 67.38 o -1 5 2 356.12 427.48 35.41 o 0 5 2 5.94 18.68 10.42 o 1 5 2 600.45 599.90 24.18 o 2 5 2 810.44 700.20 27.92 o 3 5 2 118.60 236.64 17.90 o 4 5 2 1108.18 1089.73 68.29 o 5 5 2 14.27 10.07 52.95 o -5 6 2 144.46 308.36 63.37 o -4 6 2 3.02 52.27 38.22 o -3 6 2 90.19 204.60 29.63 o -2 6 2 17.60 105.57 24.92 o -1 6 2 26.91 81.40 23.64 o 0 6 2 131.93 198.95 13.83 o 1 6 2 88.41 177.39 26.77 o 2 6 2 19.07 121.73 66.09 o 3 6 2 540.50 685.26 38.84 o 4 6 2 36.91 17.87 67.65 o 5 6 2 67.30 77.39 39.62 o -5 7 2 14.22 -36.61 85.47 o -4 7 2 195.90 276.18 44.08 o -3 7 2 32.95 182.22 53.82 o -2 7 2 1149.24 982.60 46.40 o -1 7 2 14.28 7.10 21.50 o 0 7 2 1041.38 1326.08 42.07 o 1 7 2 647.92 759.96 50.94 o 2 7 2 1574.00 1362.43 70.95 o 3 7 2 273.94 250.47 27.37 o 4 7 2 18.89 60.48 32.10 o 5 7 2 128.30 293.47 60.66 o -4 8 2 7.56 12.92 21.04 o -3 8 2 372.01 351.92 29.87 o -2 8 2 250.20 231.29 39.87 o -1 8 2 32.87 10.96 37.65 o 0 8 2 94.77 160.66 23.05 o 1 8 2 127.59 131.46 29.18 o 2 8 2 423.68 327.98 43.41 o 3 8 2 321.19 384.47 39.58 o 4 8 2 60.97 8.08 25.30 o -4 9 2 84.71 185.13 42.08 o -3 9 2 388.03 340.24 37.32 o -2 9 2 516.75 771.30 54.86 o -1 9 2 746.68 708.81 48.49 o 0 9 2 102.67 199.12 21.74 o 1 9 2 286.68 467.95 85.04 o 2 9 2 368.10 511.59 46.11 o 3 9 2 264.38 270.31 46.86 o 4 9 2 200.16 124.46 48.38 o -4 10 2 5.40 2.49 59.61 o -3 10 2 9.89 113.63 30.68 o -2 10 2 784.58 668.83 72.00 o -1 10 2 124.62 332.48 55.76 o 0 10 2 4.70 -6.76 23.33 o 1 10 2 50.46 594.03 57.81 o 2 10 2 160.78 205.69 45.78 o 3 10 2 20.11 -7.94 27.33 o 4 10 2 116.54 98.75 51.51 o -3 11 2 291.54 500.54 88.95 o -2 11 2 106.78 192.82 44.57 o -1 11 2 312.73 258.95 39.39 o 0 11 2 105.65 101.13 38.04 o 1 11 2 87.81 88.03 63.78 o 3 11 2 269.04 178.57 56.43 o -3 12 2 44.56 32.82 48.36 o -2 12 2 205.76 89.70 45.92 o 1 12 2 5.56 26.97 78.63 o 2 12 2 227.65 150.96 63.84 o 3 12 2 6.07 40.20 56.60 o -2 13 2 44.36 116.02 43.38 o -1 13 2 171.06 212.53 98.58 o 0 13 2 61.49 43.88 57.67 o 1 13 2 60.38 98.19 51.05 o 2 13 2 199.98 205.62 51.73 o -5 0 3 4.90 -44.18 41.46 o -3 0 3 135.80 347.94 56.53 o -1 0 3 848.56 838.94 62.35 o 1 0 3 1475.72 1321.35 35.83 o 3 0 3 1728.49 2662.57 147.23 o 5 0 3 7.85 94.38 52.92 o -5 1 3 48.12 134.71 51.60 o -4 1 3 293.01 288.04 37.25 o -3 1 3 572.09 508.65 37.26 o -2 1 3 3187.43 3072.86 61.92 o -1 1 3 7951.37 7226.32 135.60 o 1 1 3 6066.10 5074.71 83.32 o 2 1 3 377.24 335.33 11.15 o 3 1 3 32.32 129.33 26.26 o 4 1 3 518.84 552.10 36.12 o 5 1 3 49.44 35.09 30.18 o -4 2 3 22.48 -42.34 74.01 o -3 2 3 29.97 218.05 18.86 o -2 2 3 72.53 1.57 10.32 o -1 2 3 6872.44 6260.45 111.46 o 0 2 3 14025.92 17600.67 327.76 o 1 2 3 8269.77 7573.56 115.60 o 2 2 3 1199.44 997.01 32.53 o 3 2 3 207.59 290.62 13.07 o 4 2 3 36.27 -45.86 30.57 o 5 2 3 172.28 140.95 51.24 o -5 3 3 8.86 -53.88 35.92 o -4 3 3 121.37 119.24 31.77 o -3 3 3 869.25 859.47 28.97 o -2 3 3 654.05 558.92 35.81 o -1 3 3 156.58 168.22 17.83 o 0 3 3 279.17 334.53 13.23 o 1 3 3 13053.96 12419.03 232.54 o 2 3 3 990.48 771.52 41.74 o 3 3 3 188.29 300.31 17.52 o 4 3 3 469.05 586.40 44.41 o 5 3 3 679.35 890.48 81.91 o -5 4 3 5.24 1.45 42.74 o -4 4 3 603.50 499.40 25.51 o -3 4 3 75.98 187.76 25.60 o -2 4 3 238.65 155.28 12.59 o -1 4 3 1364.70 1253.56 56.55 o 0 4 3 6217.55 7796.94 171.41 o 1 4 3 128.99 12.41 15.85 o 2 4 3 353.57 254.89 14.71 o 3 4 3 84.56 299.14 18.42 o 4 4 3 314.27 236.50 36.56 o -5 5 3 136.70 52.79 78.07 o -4 5 3 38.13 87.50 23.06 o -3 5 3 474.16 586.59 32.57 o -2 5 3 205.04 137.27 23.17 o -1 5 3 383.53 287.59 26.04 o 0 5 3 2.45 19.10 13.51 o 1 5 3 250.83 274.39 17.28 o 2 5 3 502.91 482.61 19.94 o 3 5 3 1676.79 1557.44 49.32 o 4 5 3 540.23 502.50 31.93 o 5 5 3 46.48 85.29 29.85 o -5 6 3 27.85 245.73 61.40 o -4 6 3 75.96 67.26 34.74 o -3 6 3 22.25 116.06 31.33 o -2 6 3 392.43 304.53 31.88 o -1 6 3 241.46 242.45 27.95 o 0 6 3 617.17 634.95 24.29 o 1 6 3 172.77 290.31 25.54 o 2 6 3 722.40 648.53 33.98 o 3 6 3 127.62 56.04 35.18 o 4 6 3 100.99 73.69 19.66 o 5 6 3 21.44 29.57 35.47 o -5 7 3 11.98 39.83 69.93 o -4 7 3 92.38 66.83 40.07 o -3 7 3 70.29 386.60 37.13 o -2 7 3 59.94 528.42 58.31 o -1 7 3 1931.94 1934.05 63.09 o 0 7 3 45.35 12.35 19.78 o 1 7 3 508.00 629.03 59.13 o 2 7 3 52.73 8.77 22.27 o 3 7 3 333.31 381.44 30.01 o 4 7 3 40.44 34.47 40.37 o 5 7 3 0.20 164.89 87.76 o -4 8 3 43.67 138.11 29.30 o -3 8 3 132.86 458.81 32.30 o -2 8 3 70.51 123.03 21.44 o -1 8 3 33.84 43.40 18.41 o 0 8 3 910.09 1049.54 36.80 o 1 8 3 292.18 236.07 32.43 o 2 8 3 1286.44 1221.43 48.98 o 3 8 3 287.15 354.58 39.24 o 4 8 3 219.04 286.60 32.90 o -4 9 3 25.83 7.92 30.36 o -3 9 3 115.13 50.71 35.69 o -2 9 3 517.56 562.72 66.17 o -1 9 3 762.42 836.67 38.32 o 0 9 3 304.40 322.39 20.01 o 1 9 3 175.44 143.40 23.91 o 2 9 3 247.15 167.17 43.78 o 3 9 3 194.19 259.45 29.23 o 4 9 3 78.40 48.79 52.98 o -4 10 3 60.15 15.75 60.13 o -3 10 3 4.93 141.85 62.49 o -2 10 3 238.98 202.29 33.63 o -1 10 3 1779.66 1761.47 88.74 o 0 10 3 59.42 110.21 43.92 o 1 10 3 540.47 358.67 50.65 o 2 10 3 130.97 43.63 38.99 o 3 10 3 11.95 29.29 28.85 o -3 11 3 19.00 96.66 117.23 o -2 11 3 387.73 427.30 41.02 o -1 11 3 59.82 90.19 35.90 o 0 11 3 1303.03 1642.92 88.31 o 3 11 3 7.01 -40.75 35.38 o -3 12 3 72.14 353.89 102.45 o -2 12 3 20.85 50.80 29.93 o 1 12 3 264.36 455.70 89.90 o 2 12 3 37.92 82.00 58.03 o 3 12 3 32.59 18.24 59.50 o -2 13 3 146.17 187.24 40.98 o -1 13 3 288.84 397.73 57.78 o 0 13 3 4.92 79.74 57.24 o 1 13 3 41.77 142.39 69.71 o 2 13 3 126.66 50.04 42.38 o -4 0 4 394.13 336.67 32.11 o -2 0 4 638.79 563.54 26.82 o 2 0 4 606.98 552.01 18.37 o 4 0 4 17.91 29.43 41.07 o -5 1 4 45.51 -65.84 67.67 o -4 1 4 199.87 198.06 41.87 o -3 1 4 614.58 889.16 28.28 o -2 1 4 219.87 175.73 14.84 o -1 1 4 1197.99 1781.77 220.07 o 0 1 4 1458.29 1923.56 42.89 o 1 1 4 3507.61 3322.09 52.93 o 2 1 4 94.23 47.11 16.36 o 3 1 4 140.39 551.71 17.82 o 4 1 4 56.34 0.25 25.49 o 5 1 4 169.44 181.49 46.52 o -5 2 4 231.13 485.52 60.95 o -4 2 4 1234.83 1221.76 59.72 o -3 2 4 94.22 50.77 12.61 o -2 2 4 1610.78 1679.53 40.12 o -1 2 4 1372.43 731.20 18.09 o 0 2 4 6397.33 7724.09 158.81 o 1 2 4 348.52 285.40 79.56 o 2 2 4 704.77 548.99 33.26 o 3 2 4 295.81 305.84 15.47 o 4 2 4 32.62 97.72 50.61 o 5 2 4 365.93 584.44 50.01 o -5 3 4 48.58 136.99 64.03 o -4 3 4 155.53 236.62 45.70 o -3 3 4 40.86 117.69 16.09 o -2 3 4 2044.16 1783.20 45.42 o -1 3 4 1615.76 695.52 76.87 o 0 3 4 12319.44 15269.10 279.59 o 1 3 4 13709.29 12835.77 247.40 o 2 3 4 287.59 377.54 44.36 o 3 3 4 474.00 491.15 21.78 o 4 3 4 38.70 149.14 52.41 o 5 3 4 35.39 59.82 43.98 o -5 4 4 416.23 572.02 52.81 o -4 4 4 149.41 176.42 70.07 o -3 4 4 447.51 378.78 21.02 o -2 4 4 1641.22 1544.76 43.10 o 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