# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_2009src0712r _shelx_title ' 2009src0712r in Pn' _shelx_refln_list_code 4 _shelx_F_calc_maximum 149.26 _exptl_crystal_F_000 488.00 _reflns_d_resolution_high 0.7701 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' 'x+1/2, -y, z+1/2' _cell_length_a 9.8278 _cell_length_b 9.4884 _cell_length_c 12.0388 _cell_angle_alpha 90.000 _cell_angle_beta 94.740 _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 -15 179.36 213.61 50.80 o 1 0 -15 175.73 259.52 46.12 o 3 0 -15 4.95 4.46 27.21 o -2 1 -15 93.55 51.64 33.69 o -1 1 -15 207.32 184.96 34.10 o 0 1 -15 9.64 29.47 26.20 o 1 1 -15 285.15 281.20 38.40 o 2 1 -15 23.54 36.72 24.50 o 3 1 -15 193.48 214.71 28.16 o 4 1 -15 59.85 58.80 22.29 o -1 2 -15 230.56 167.92 41.87 o 0 2 -15 149.98 126.47 43.79 o 1 2 -15 228.21 315.85 51.44 o 2 2 -15 22.64 17.85 34.86 o 3 2 -15 326.85 293.14 39.67 o 0 3 -15 32.69 57.81 37.41 o 1 3 -15 195.04 170.04 48.46 o 2 3 -15 200.56 124.98 46.55 o -4 0 -14 582.89 629.58 91.40 o -2 0 -14 417.73 456.56 50.59 o 0 0 -14 445.23 451.99 45.09 o 2 0 -14 950.56 1021.09 100.75 o 4 0 -14 196.85 125.62 34.22 o 6 0 -14 255.30 235.29 33.80 o -4 1 -14 202.87 172.47 34.49 o -3 1 -14 173.30 214.76 35.15 o -2 1 -14 282.06 282.31 35.17 o -1 1 -14 19.97 22.64 19.51 o 0 1 -14 362.19 368.12 28.30 o 1 1 -14 36.60 38.73 23.97 o 2 1 -14 219.41 228.81 46.55 o 3 1 -14 262.67 236.64 29.45 o 4 1 -14 526.39 464.60 48.60 o 5 1 -14 25.04 24.46 17.66 o 6 1 -14 94.23 98.45 19.06 o -4 2 -14 63.00 40.60 38.05 o -3 2 -14 74.00 113.71 42.09 o -2 2 -14 328.68 326.90 60.58 o -1 2 -14 26.33 81.64 34.27 o 0 2 -14 276.33 336.90 37.35 o 1 2 -14 139.94 150.49 48.67 o 2 2 -14 106.48 101.81 35.50 o 3 2 -14 71.89 66.53 26.99 o 4 2 -14 158.08 159.20 36.35 o 5 2 -14 14.61 1.27 18.71 o 6 2 -14 286.27 223.60 39.75 o -3 3 -14 146.11 65.47 49.95 o -2 3 -14 89.56 105.00 47.19 o -1 3 -14 213.45 315.85 57.60 o 0 3 -14 393.56 403.63 72.48 o 1 3 -14 4.03 -12.97 25.93 o 2 3 -14 422.76 432.54 65.47 o 3 3 -14 35.71 0.64 29.33 o 4 3 -14 150.56 168.34 41.02 o 5 3 -14 82.28 60.79 28.27 o -2 4 -14 485.82 441.68 73.97 o -1 4 -14 32.51 41.87 39.96 o 0 4 -14 68.97 63.98 37.62 o 1 4 -14 137.37 141.77 35.92 o 2 4 -14 271.85 229.55 49.74 o 3 4 -14 73.25 45.49 35.07 o 4 4 -14 309.31 186.41 51.01 o -1 5 -14 87.68 61.85 45.06 o 0 5 -14 329.90 287.95 43.66 o 1 5 -14 98.49 84.17 35.53 o 2 5 -14 115.77 124.95 32.52 o 3 5 -14 42.97 71.19 27.45 o -3 0 -13 679.80 744.99 71.84 o -1 0 -13 257.88 252.21 32.74 o 1 0 -13 470.30 483.39 41.25 o 3 0 -13 803.57 761.27 64.93 o 5 0 -13 27.89 -10.41 21.68 o -6 1 -13 147.53 118.48 38.68 o -5 1 -13 414.48 499.96 47.47 o -4 1 -13 29.09 29.54 47.72 o -3 1 -13 201.89 170.65 32.52 o -2 1 -13 60.92 63.50 22.07 o -1 1 -13 777.33 766.34 48.37 o 0 1 -13 158.87 176.39 22.05 o 1 1 -13 423.31 433.34 38.05 o 2 1 -13 130.87 144.52 20.61 o 3 1 -13 474.82 466.88 34.37 o 4 1 -13 73.98 86.95 27.84 o 5 1 -13 593.78 636.36 56.42 o 6 1 -13 190.73 153.59 30.39 o -5 2 -13 481.05 519.29 88.74 o -4 2 -13 157.77 131.36 36.35 o -3 2 -13 313.96 298.21 56.75 o -2 2 -13 247.90 276.03 35.35 o -1 2 -13 558.16 478.85 41.56 o 0 2 -13 83.75 95.97 20.59 o 1 2 -13 538.70 540.88 43.04 o 2 2 -13 224.39 218.46 27.89 o 3 2 -13 332.60 358.71 33.09 o 4 2 -13 155.60 133.27 31.46 o 5 2 -13 310.40 305.65 63.55 o 6 2 -13 182.09 150.90 17.38 o 7 2 -13 32.43 44.21 18.07 o -5 3 -13 100.58 19.55 36.77 o -4 3 -13 17.57 -8.71 43.15 o -3 3 -13 578.03 571.12 69.08 o -2 3 -13 54.90 61.09 27.50 o -1 3 -13 319.31 301.63 30.13 o 0 3 -13 144.74 148.59 22.72 o 1 3 -13 376.26 426.12 35.93 o 2 3 -13 96.42 103.82 23.06 o 3 3 -13 176.65 194.06 42.51 o 4 3 -13 208.28 211.06 45.27 o 5 3 -13 66.81 48.04 23.81 o 6 3 -13 51.96 76.09 19.34 o -4 4 -13 12.28 24.23 34.65 o -3 4 -13 258.65 338.38 55.90 o -2 4 -13 22.54 -3.18 27.61 o -1 4 -13 297.34 239.73 37.13 o 0 4 -13 53.11 49.47 16.75 o 1 4 -13 197.71 238.73 23.01 o 2 4 -13 165.37 146.00 22.83 o 3 4 -13 196.33 162.16 33.18 o 4 4 -13 1.34 13.87 19.96 o 5 4 -13 441.29 520.96 49.31 o -3 5 -13 121.07 62.49 46.34 o -2 5 -13 275.43 259.75 43.27 o -1 5 -13 87.13 96.61 34.88 o 0 5 -13 3.81 19.79 24.72 o 1 5 -13 207.31 236.20 40.14 o 2 5 -13 205.35 171.82 32.43 o 3 5 -13 303.56 329.18 35.50 o 4 5 -13 52.12 85.23 41.87 o 5 5 -13 65.80 85.15 22.64 o -2 6 -13 16.07 1.27 26.85 o -1 6 -13 41.87 85.84 37.74 o 0 6 -13 83.63 36.87 34.86 o 1 6 -13 186.10 180.16 36.02 o 2 6 -13 12.70 39.77 24.55 o 3 6 -13 161.07 173.44 32.92 o 4 6 -13 126.76 134.44 33.36 o -6 0 -12 570.53 673.79 69.29 o -4 0 -12 195.18 232.96 55.05 o -2 0 -12 1197.32 1280.34 84.81 o 0 0 -12 425.91 495.24 39.39 o 2 0 -12 695.20 745.29 51.08 o 4 0 -12 181.78 203.62 24.15 o 6 0 -12 29.67 23.83 11.69 o -7 1 -12 1.73 54.07 33.07 o -6 1 -12 284.08 343.11 38.52 o -5 1 -12 37.14 35.55 27.79 o -4 1 -12 490.63 590.79 50.40 o -3 1 -12 111.53 109.94 23.50 o -2 1 -12 503.27 437.23 34.30 o -1 1 -12 1.15 5.56 18.18 o 0 1 -12 387.61 427.83 30.18 o 1 1 -12 78.46 76.48 15.16 o 2 1 -12 301.82 307.94 30.07 o 3 1 -12 486.42 501.53 34.93 o 4 1 -12 387.99 362.19 76.94 o 5 1 -12 219.93 224.34 18.62 o 6 1 -12 601.28 619.12 56.52 o -7 2 -12 28.09 38.34 30.53 o -6 2 -12 102.36 92.67 41.87 o -5 2 -12 99.18 183.22 46.34 o -4 2 -12 618.48 861.47 152.19 o -3 2 -12 372.91 328.55 51.56 o -2 2 -12 247.99 254.23 27.31 o -1 2 -12 131.96 174.57 23.89 o 0 2 -12 352.89 353.99 33.07 o 1 2 -12 26.28 14.95 14.94 o 2 2 -12 410.40 370.78 25.52 o 3 2 -12 497.38 469.09 39.88 o 4 2 -12 831.39 915.59 58.27 o 5 2 -12 77.67 99.89 26.46 o 6 2 -12 67.72 69.59 21.15 o 7 2 -12 109.12 109.46 18.92 o -6 3 -12 430.08 512.46 68.87 o -5 3 -12 52.51 96.71 40.81 o -4 3 -12 32.09 73.76 33.58 o -3 3 -12 289.70 226.61 60.26 o -2 3 -12 546.73 552.67 41.05 o -1 3 -12 184.73 193.85 26.04 o 0 3 -12 749.08 702.54 37.16 o 1 3 -12 161.57 103.35 24.12 o 2 3 -12 1415.92 1349.73 68.23 o 3 3 -12 7.60 -4.77 14.55 o 4 3 -12 384.75 466.79 50.34 o 5 3 -12 127.10 116.69 25.93 o 6 3 -12 210.16 194.06 22.11 o -6 4 -12 53.77 -9.35 46.97 o -5 4 -12 177.40 177.69 49.95 o -4 4 -12 679.53 703.97 80.77 o -3 4 -12 74.71 89.06 36.35 o -2 4 -12 80.10 65.46 16.07 o -1 4 -12 23.09 31.30 14.10 o 0 4 -12 1007.67 999.32 49.01 o 1 4 -12 198.85 208.14 18.33 o 2 4 -12 219.92 198.01 19.82 o 3 4 -12 153.69 146.80 15.71 o 4 4 -12 490.67 471.75 35.97 o 5 4 -12 21.14 18.37 18.08 o 6 4 -12 754.91 746.98 59.62 o 7 4 -12 28.60 52.71 28.91 o -5 5 -12 9.66 -10.20 41.02 o -4 5 -12 108.13 94.16 45.70 o -3 5 -12 133.66 166.22 31.29 o -2 5 -12 619.15 597.62 86.39 o -1 5 -12 133.56 167.92 24.23 o 0 5 -12 157.12 209.48 23.60 o 1 5 -12 12.17 25.28 17.02 o 2 5 -12 286.13 265.63 22.15 o 3 5 -12 114.54 141.49 19.40 o 4 5 -12 447.87 420.41 72.27 o 5 5 -12 8.71 0.98 17.85 o 6 5 -12 83.66 90.22 18.21 o 7 5 -12 96.05 81.41 33.58 o -4 6 -12 42.63 70.31 36.24 o -3 6 -12 74.27 43.33 67.59 o -2 6 -12 370.77 359.72 99.05 o -1 6 -12 170.49 92.15 32.03 o 0 6 -12 344.50 296.10 25.19 o 1 6 -12 263.42 213.45 23.36 o 2 6 -12 161.76 134.16 21.26 o 3 6 -12 10.64 36.34 23.52 o 4 6 -12 44.45 58.78 24.11 o 5 6 -12 233.45 240.73 32.56 o 6 6 -12 131.45 161.40 70.57 o -2 7 -12 96.25 210.00 68.87 o -1 7 -12 150.70 141.92 37.16 o 0 7 -12 143.26 157.66 45.91 o 1 7 -12 73.63 103.89 56.33 o 2 7 -12 101.53 129.30 33.25 o 3 7 -12 115.03 120.41 30.76 o 4 7 -12 130.68 156.87 32.80 o -7 0 -11 287.46 298.42 52.93 o -5 0 -11 594.49 609.17 75.46 o -3 0 -11 56.36 123.49 28.85 o -1 0 -11 845.01 931.67 72.24 o 1 0 -11 755.58 744.13 62.42 o 3 0 -11 995.85 1061.09 65.91 o 5 0 -11 645.27 675.73 65.89 o -8 1 -11 10.20 43.96 32.22 o -7 1 -11 264.34 291.76 61.43 o -6 1 -11 16.65 9.27 49.31 o -5 1 -11 256.96 318.91 41.24 o -4 1 -11 93.53 55.96 19.00 o -3 1 -11 749.66 779.54 49.86 o -2 1 -11 12.42 49.54 20.95 o -1 1 -11 425.72 495.85 33.87 o 0 1 -11 43.01 2.83 14.82 o 1 1 -11 1213.45 1267.41 59.55 o 2 1 -11 202.42 204.24 17.68 o 3 1 -11 371.96 387.84 25.73 o 4 1 -11 94.81 96.83 12.99 o 5 1 -11 398.57 383.60 21.68 o 6 1 -11 33.87 35.67 5.77 o -8 2 -11 13.47 47.73 51.44 o -7 2 -11 245.70 270.77 39.40 o -6 2 -11 60.55 63.34 42.51 o -5 2 -11 270.83 350.92 57.39 o -4 2 -11 377.54 316.41 37.98 o -3 2 -11 1104.02 1171.37 66.78 o -2 2 -11 397.93 389.74 34.93 o -1 2 -11 687.87 689.53 82.07 o 0 2 -11 116.33 138.59 22.15 o 1 2 -11 372.65 356.16 23.27 o 2 2 -11 118.81 115.01 16.12 o 3 2 -11 924.98 964.03 53.17 o 4 2 -11 80.00 79.05 15.00 o 5 2 -11 400.27 373.15 43.11 o 7 2 -11 235.91 238.48 28.69 o -7 3 -11 240.77 160.69 49.74 o -6 3 -11 1.64 -14.67 37.41 o -4 3 -11 53.94 44.48 40.38 o -3 3 -11 163.64 201.90 34.78 o -2 3 -11 123.77 123.93 19.36 o -1 3 -11 822.74 875.44 37.93 o 0 3 -11 79.56 83.02 13.44 o 1 3 -11 464.96 478.09 21.69 o 2 3 -11 178.27 157.79 13.38 o 3 3 -11 564.76 605.33 28.64 o 4 3 -11 59.47 69.70 11.12 o 5 3 -11 717.38 784.15 61.05 o 6 3 -11 165.14 197.16 13.44 o -7 4 -11 319.83 289.71 64.62 o -6 4 -11 21.35 15.09 37.83 o -5 4 -11 446.94 495.03 68.44 o -4 4 -11 140.00 139.97 21.93 o -3 4 -11 639.60 658.56 47.39 o -2 4 -11 25.01 39.13 13.50 o -1 4 -11 386.32 369.54 23.39 o 0 4 -11 182.03 138.71 14.44 o 1 4 -11 763.31 767.70 35.20 o 2 4 -11 86.52 73.63 12.74 o 3 4 -11 104.93 111.87 13.40 o 4 4 -11 130.20 136.45 14.22 o 5 4 -11 352.96 307.14 52.07 o 6 4 -11 25.71 33.16 10.13 o 7 4 -11 452.22 494.18 62.92 o 8 4 -11 96.54 84.38 27.21 o -6 5 -11 305.08 349.65 72.90 o -5 5 -11 472.97 625.75 84.81 o -4 5 -11 43.72 22.80 32.33 o -3 5 -11 292.37 232.91 44.03 o -2 5 -11 201.78 195.78 21.94 o -1 5 -11 795.28 785.52 35.73 o 0 5 -11 247.75 224.74 19.62 o 1 5 -11 145.22 164.87 16.80 o 2 5 -11 123.15 108.34 14.48 o 3 5 -11 420.65 432.57 23.44 o 4 5 -11 131.24 114.00 14.83 o 5 5 -11 175.13 163.24 26.46 o 6 5 -11 4.54 17.82 15.12 o 7 5 -11 26.19 49.74 32.73 o 8 5 -11 12.50 1.91 28.48 o -5 6 -11 252.35 319.24 51.65 o -4 6 -11 201.21 183.00 51.22 o -3 6 -11 113.26 100.82 47.19 o -2 6 -11 224.56 205.22 31.14 o -1 6 -11 341.07 314.10 26.73 o 0 6 -11 86.28 95.56 15.55 o 1 6 -11 266.58 222.29 18.40 o 2 6 -11 80.76 74.69 14.30 o 3 6 -11 247.06 233.75 20.18 o 4 6 -11 59.87 27.05 34.75 o 5 6 -11 137.52 116.78 23.87 o 6 6 -11 175.39 101.33 22.74 o 7 6 -11 137.34 121.58 37.20 o -4 7 -11 18.75 4.74 34.95 o -3 7 -11 485.16 531.06 70.89 o -2 7 -11 256.51 316.91 71.20 o -1 7 -11 43.10 46.87 18.96 o 0 7 -11 120.62 108.19 19.06 o 1 7 -11 303.22 251.16 22.03 o 2 7 -11 162.71 127.96 20.71 o 3 7 -11 86.47 97.84 26.78 o 4 7 -11 78.57 110.35 29.74 o 5 7 -11 68.64 91.54 38.05 o 6 7 -11 57.43 92.69 37.52 o -2 8 -11 142.07 94.87 41.36 o -1 8 -11 258.37 269.66 37.22 o 0 8 -11 333.96 372.62 57.28 o 1 8 -11 80.85 128.21 39.96 o 2 8 -11 173.77 184.74 61.11 o 3 8 -11 226.47 229.78 40.40 o 4 8 -11 126.60 99.52 35.81 o -8 0 -10 267.44 324.99 68.87 o -6 0 -10 457.71 342.84 56.96 o -4 0 -10 1371.52 1333.27 86.73 o -2 0 -10 1126.99 1174.77 123.92 o 0 0 -10 3432.83 3646.10 398.11 o 2 0 -10 382.48 321.05 36.26 o 4 0 -10 698.17 746.68 53.15 o 6 0 -10 650.89 629.69 87.04 o -9 1 -10 76.99 125.44 31.74 o -8 1 -10 318.98 350.76 45.41 o -7 1 -10 75.55 94.13 31.15 o -6 1 -10 420.16 476.52 47.39 o -5 1 -10 55.31 4.87 21.65 o -4 1 -10 900.29 864.33 52.12 o -3 1 -10 11.92 31.99 17.02 o -2 1 -10 748.19 771.43 56.48 o -1 1 -10 284.92 311.81 23.20 o 0 1 -10 1254.90 1334.60 68.80 o 1 1 -10 751.47 751.84 33.07 o 2 1 -10 1359.15 1303.93 61.62 o 3 1 -10 223.61 226.78 17.13 o 4 1 -10 662.99 661.52 50.93 o 5 1 -10 4.14 12.61 10.11 o 6 1 -10 376.73 393.73 24.55 o -8 2 -10 70.41 39.86 28.46 o -6 2 -10 438.96 577.08 71.63 o -5 2 -10 166.43 131.46 25.46 o -4 2 -10 350.53 413.22 32.34 o -3 2 -10 299.26 300.57 57.07 o -2 2 -10 891.27 922.49 54.84 o -1 2 -10 247.66 219.84 22.00 o 0 2 -10 182.15 165.90 15.63 o 1 2 -10 1589.62 1585.31 53.56 o 2 2 -10 1399.90 1408.82 58.93 o 3 2 -10 69.73 63.82 10.51 o 4 2 -10 389.78 402.47 22.03 o 5 2 -10 321.68 353.38 25.47 o 7 2 -10 14.48 27.42 16.37 o -8 3 -10 299.77 278.02 68.87 o -7 3 -10 29.35 93.95 52.07 o -6 3 -10 253.25 290.98 51.01 o -5 3 -10 5.97 8.83 13.07 o -4 3 -10 628.45 668.99 32.80 o -3 3 -10 790.87 787.40 38.12 o -2 3 -10 479.23 520.95 24.61 o -1 3 -10 580.53 580.83 28.68 o 0 3 -10 1105.46 1122.15 43.51 o 1 3 -10 89.86 101.18 11.91 o 2 3 -10 135.14 143.79 12.80 o 3 3 -10 294.30 291.41 16.96 o 4 3 -10 730.44 749.74 34.18 o 5 3 -10 10.56 18.70 10.08 o 6 3 -10 604.26 683.57 55.58 o 7 3 -10 184.40 169.40 24.66 o -8 4 -10 102.10 159.63 45.70 o -7 4 -10 87.22 55.05 43.57 o -6 4 -10 508.51 478.45 63.55 o -5 4 -10 111.21 91.82 43.79 o -4 4 -10 86.75 125.72 24.79 o -3 4 -10 224.59 195.74 23.19 o -2 4 -10 1116.01 1086.33 52.26 o -1 4 -10 243.19 258.90 20.74 o 0 4 -10 65.48 46.35 11.77 o 1 4 -10 262.61 265.49 17.79 o 2 4 -10 986.53 1089.36 45.48 o 3 4 -10 24.83 10.69 9.45 o 4 4 -10 341.26 365.12 19.85 o 5 4 -10 241.12 269.78 18.30 o 6 4 -10 350.72 312.18 25.80 o 7 4 -10 70.56 22.53 27.63 o 8 4 -10 391.14 301.61 36.13 o -7 5 -10 1.71 24.23 53.14 o -6 5 -10 115.46 114.99 46.12 o -5 5 -10 260.51 266.37 41.98 o -4 5 -10 356.82 369.68 46.55 o -3 5 -10 109.56 81.53 21.43 o -2 5 -10 72.93 77.16 19.60 o -1 5 -10 180.98 187.33 24.44 o 0 5 -10 505.81 517.86 25.50 o 1 5 -10 136.12 143.78 15.19 o 2 5 -10 565.19 580.25 29.21 o 3 5 -10 77.92 94.95 13.09 o 4 5 -10 603.70 617.19 32.46 o 5 5 -10 407.19 439.74 29.75 o 6 5 -10 40.47 56.57 11.13 o 7 5 -10 35.85 -13.60 31.88 o 8 5 -10 249.45 340.72 45.27 o -6 6 -10 64.78 106.51 37.00 o -5 6 -10 64.03 48.78 28.92 o -4 6 -10 210.45 181.43 49.74 o -3 6 -10 385.89 349.23 60.67 o -1 6 -10 218.52 229.28 22.09 o 0 6 -10 767.48 713.17 38.13 o 1 6 -10 64.46 77.23 13.23 o 2 6 -10 162.64 157.65 14.90 o 3 6 -10 364.04 354.29 20.67 o 4 6 -10 299.42 294.05 21.70 o 5 6 -10 146.43 151.08 21.27 o 6 6 -10 320.06 357.17 37.40 o 7 6 -10 166.47 148.69 18.40 o 8 6 -10 9.65 15.73 31.67 o -5 7 -10 45.30 33.75 33.44 o -4 7 -10 152.81 126.90 51.86 o -3 7 -10 66.64 54.58 30.93 o -2 7 -10 520.62 496.74 37.59 o -1 7 -10 175.81 137.42 19.91 o 0 7 -10 167.45 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