# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_I _shelx_title ' 051207g in P2(1)/c' _shelx_refln_list_code 4 _shelx_F_calc_maximum 422.84 _exptl_crystal_F_000 1284.00 _reflns_d_resolution_high 0.8406 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 7.4360 _cell_length_b 12.4984 _cell_length_c 25.3821 _cell_angle_alpha 90.000 _cell_angle_beta 95.702 _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 5 0 0 4500.21 5060.09 253.92 o 6 0 0 103.53 144.62 71.31 o 7 0 0 744.74 726.80 202.50 o 8 0 0 2751.65 2576.05 156.18 o 3 1 0 6531.68 5385.46 225.21 o 4 1 0 1057.23 1139.14 68.92 o 5 1 0 25.76 97.40 61.36 o 6 1 0 180.86 160.52 50.23 o 7 1 0 260.45 280.44 53.11 o 8 1 0 403.08 376.70 57.49 o 1 2 0 4.87 22.24 17.27 o 2 2 0 14714.23 13065.13 657.02 o 3 2 0 653.25 564.70 39.87 o 4 2 0 5829.30 5872.42 200.05 o 5 2 0 9742.59 9820.73 324.84 o 6 2 0 200.96 274.68 59.03 o 7 2 0 418.44 340.60 53.82 o 8 2 0 244.94 352.17 59.19 o 1 3 0 11026.35 13139.16 624.40 o 2 3 0 51.75 108.84 21.57 o 3 3 0 18851.08 20147.14 1194.76 o 4 3 0 15.23 23.37 30.63 o 5 3 0 97.92 82.80 43.46 o 6 3 0 69.52 17.22 49.72 o 7 3 0 197.32 217.55 55.76 o 8 3 0 573.08 816.57 89.48 o 0 4 0 24751.28 20766.39 1063.60 o 1 4 0 263.63 212.73 25.58 o 2 4 0 3.10 6.40 15.87 o 3 4 0 270.96 246.85 30.21 o 4 4 0 2690.12 2446.77 228.90 o 5 4 0 951.13 901.83 87.46 o 6 4 0 25.51 -7.68 41.04 o 7 4 0 25.51 88.69 73.38 o 8 4 0 204.43 262.80 87.83 o 1 5 0 6975.89 5339.37 314.59 o 2 5 0 1863.11 1872.02 99.77 o 3 5 0 9378.41 9082.07 293.38 o 4 5 0 611.06 694.92 53.03 o 5 5 0 720.12 873.47 63.95 o 6 5 0 233.44 195.80 73.47 o 7 5 0 515.52 611.75 94.98 o 8 5 0 804.97 760.32 106.31 o 0 6 0 130177.50 143915.14 4042.52 o 1 6 0 8012.10 8540.69 279.28 o 2 6 0 2285.27 2592.46 82.77 o 3 6 0 5491.59 6196.13 346.23 o 4 6 0 24128.27 24972.23 1652.91 o 5 6 0 10237.58 10627.41 974.31 o 6 6 0 138.82 118.34 67.28 o 7 6 0 210.24 277.49 83.33 o 8 6 0 741.38 707.58 163.36 o 1 7 0 238.94 228.25 20.38 o 2 7 0 231.46 220.59 45.57 o 3 7 0 543.69 695.28 51.64 o 4 7 0 367.13 416.16 47.62 o 5 7 0 2.82 145.03 74.92 o 6 7 0 93.98 70.34 63.57 o 7 7 0 196.13 265.05 83.47 o 0 8 0 30021.06 28818.89 725.86 o 1 8 0 2390.89 2174.86 57.33 o 2 8 0 521.41 566.51 40.33 o 3 8 0 949.67 860.93 48.49 o 4 8 0 2607.12 2624.71 141.90 o 5 8 0 3045.17 3087.21 161.37 o 6 8 0 76.79 59.57 84.11 o 7 8 0 53.95 83.06 68.75 o 1 9 0 8392.53 8500.08 239.85 o 2 9 0 19.83 77.42 29.66 o 3 9 0 11305.09 11181.68 364.53 o 4 9 0 2.94 -21.26 50.72 o 5 9 0 668.02 646.05 84.02 o 6 9 0 4.31 3.20 62.45 o 7 9 0 176.17 115.74 73.15 o 0 10 0 562.26 657.48 59.46 o 1 10 0 19.60 9.60 22.21 o 2 10 0 4.98 20.36 35.65 o 3 10 0 216.69 194.88 43.19 o 4 10 0 136.03 294.10 64.16 o 5 10 0 2.18 -11.11 98.98 o 6 10 0 8.53 45.18 79.78 o 1 11 0 312.56 289.49 36.75 o 2 11 0 1069.79 1079.49 64.71 o 3 11 0 1177.30 1221.96 71.36 o 4 11 0 671.88 671.24 81.51 o 5 11 0 7.64 94.21 163.99 o 0 12 0 23571.20 22395.95 862.67 o 1 12 0 2107.98 1913.49 117.03 o 2 12 0 8.88 32.92 49.85 o 3 12 0 572.30 808.72 106.36 o 4 12 0 3982.43 3600.96 218.99 o 5 12 0 1278.25 1200.71 103.89 o 1 13 0 87.82 151.70 75.56 o 2 13 0 0.69 14.32 38.28 o 3 13 0 39.35 119.44 51.34 o 4 13 0 59.48 16.04 108.38 o 0 14 0 4762.03 4629.25 299.09 o 1 14 0 612.82 735.71 78.69 o 2 14 0 128.11 240.75 58.77 o -8 1 1 110.13 248.16 57.47 o -7 1 1 64.92 16.39 48.44 o -6 1 1 3473.04 3743.56 134.65 o -5 1 1 18500.26 20919.00 661.94 o -4 1 1 205.92 306.25 44.54 o -3 1 1 258.15 309.43 43.03 o -2 1 1 19221.40 21264.39 656.91 o -1 1 1 64122.45 56202.21 5613.80 o 1 1 1 451.61 405.18 22.98 o 2 1 1 4274.16 5042.85 166.75 o 3 1 1 78390.07 92387.79 2830.05 o 4 1 1 20114.97 23934.76 747.83 o 5 1 1 2346.51 2657.90 116.65 o 6 1 1 160.51 112.35 49.06 o 7 1 1 3973.61 4033.34 139.44 o 8 1 1 3041.25 2988.41 117.82 o -8 2 1 1788.46 1791.68 170.82 o -7 2 1 765.06 843.98 90.66 o -6 2 1 70.45 67.49 51.75 o -5 2 1 8619.22 9648.17 373.77 o -4 2 1 13921.88 13653.82 433.95 o -3 2 1 1111.25 871.34 61.46 o -2 2 1 2144.91 2148.72 146.91 o -1 2 1 32.75 22.05 12.20 o 0 2 1 2015.96 1931.97 111.00 o 1 2 1 197.07 170.88 16.33 o 2 2 1 17427.69 17351.56 538.31 o 3 2 1 2956.55 2929.67 107.26 o 4 2 1 1433.51 1670.81 78.18 o 5 2 1 8021.35 8317.30 459.74 o 6 2 1 75.85 99.81 51.56 o 7 2 1 704.98 736.63 63.83 o 8 2 1 8.05 12.37 51.73 o -8 3 1 0.95 29.31 64.45 o -7 3 1 10.45 -46.82 46.82 o -6 3 1 4.85 -41.83 46.13 o -5 3 1 82.61 180.99 45.98 o -4 3 1 91.09 86.01 32.09 o -3 3 1 15.23 -5.42 22.20 o -2 3 1 519.74 547.96 40.92 o -1 3 1 427.79 291.08 32.53 o 1 3 1 109.84 73.61 16.46 o 2 3 1 387.32 309.44 27.45 o 3 3 1 373.83 314.47 33.36 o 4 3 1 5.03 -31.41 31.41 o 5 3 1 72.56 65.66 42.15 o 6 3 1 66.90 6.60 45.19 o 7 3 1 6.72 16.93 47.17 o 8 3 1 5.14 6.41 82.11 o -8 4 1 2157.86 2066.47 157.34 o -7 4 1 0.56 -65.73 71.90 o -6 4 1 140.47 184.50 52.34 o -5 4 1 3371.71 3399.41 223.20 o -4 4 1 12354.27 12616.12 675.18 o -3 4 1 2990.49 3249.15 166.14 o -2 4 1 4179.93 4485.66 128.88 o -1 4 1 27.40 20.65 12.31 o 0 4 1 80589.77 85521.54 1920.98 o 1 4 1 5659.40 5729.74 141.01 o 2 4 1 1145.51 1180.13 53.46 o 3 4 1 5150.65 5744.35 206.22 o 4 4 1 9224.06 9643.48 345.12 o 5 4 1 5610.18 5460.25 379.85 o 6 4 1 1588.38 1773.26 134.02 o 7 4 1 20.98 75.29 49.16 o 8 4 1 160.97 184.52 84.08 o -8 5 1 141.49 150.01 87.58 o -7 5 1 86.35 40.82 74.23 o -6 5 1 1921.07 1804.44 122.46 o -5 5 1 7903.91 7679.51 259.70 o -4 5 1 3.76 27.47 50.15 o -3 5 1 1463.62 1625.11 107.50 o -2 5 1 3931.13 3595.52 188.03 o -1 5 1 50347.78 47719.72 1082.51 o 0 5 1 17272.82 16079.18 370.35 o 1 5 1 330.48 420.57 37.18 o 2 5 1 1494.27 1469.74 91.76 o 3 5 1 39607.38 38014.71 1254.33 o 4 5 1 6324.42 6195.04 211.79 o 5 5 1 390.46 344.40 50.43 o 6 5 1 21.70 38.11 41.59 o 7 5 1 2727.04 2394.86 160.31 o 8 5 1 1361.48 1375.08 278.58 o -8 6 1 69.13 86.44 97.51 o -7 6 1 0.03 -67.78 67.78 o -6 6 1 28.32 -42.18 74.29 o -5 6 1 372.24 285.49 72.45 o -4 6 1 491.60 558.36 50.42 o -3 6 1 657.87 681.69 47.14 o -2 6 1 24.29 111.21 40.84 o -1 6 1 1020.71 894.34 44.20 o 0 6 1 2053.76 2022.97 90.12 o 1 6 1 48.97 51.30 15.30 o 3 6 1 3.89 92.76 31.50 o 4 6 1 277.45 458.58 89.92 o 5 6 1 833.87 884.19 66.74 o 6 6 1 0.17 -2.72 62.72 o 7 6 1 1.41 22.14 70.32 o 8 6 1 4.61 -10.16 71.98 o -7 7 1 4.18 -66.17 66.27 o -6 7 1 2037.31 1904.41 265.72 o -5 7 1 11327.97 11422.76 1306.22 o -4 7 1 402.90 479.06 154.71 o -3 7 1 144.16 196.94 29.37 o -2 7 1 11984.27 12710.26 347.90 o -1 7 1 11373.37 11788.66 274.46 o 0 7 1 4409.64 3925.89 115.88 o 1 7 1 1741.58 1894.00 56.30 o 2 7 1 4.65 14.86 20.58 o 3 7 1 23171.05 24747.37 810.09 o 4 7 1 14010.45 15087.68 712.42 o 5 7 1 5119.76 5450.88 436.92 o 6 7 1 114.73 3.47 63.51 o 7 7 1 1038.43 1201.30 401.42 o -7 8 1 16.19 -2.46 65.55 o -6 8 1 15.34 20.48 62.08 o -5 8 1 880.44 759.39 85.66 o -4 8 1 4107.82 3331.14 244.32 o -3 8 1 286.79 269.05 44.23 o -2 8 1 632.15 682.26 93.09 o 0 8 1 14204.13 13027.26 297.80 o 1 8 1 1607.69 1681.23 81.15 o 2 8 1 57.41 81.53 24.91 o 3 8 1 936.95 1019.69 53.21 o 4 8 1 1707.12 1527.48 106.73 o 5 8 1 1140.89 1094.09 186.68 o 6 8 1 438.01 458.70 81.91 o 7 8 1 133.51 81.59 70.05 o -7 9 1 26.03 30.76 161.87 o -6 9 1 10.46 57.03 66.85 o -5 9 1 343.19 481.11 76.67 o -4 9 1 141.65 180.39 59.54 o -3 9 1 107.73 162.12 43.53 o -2 9 1 1042.25 1020.23 62.18 o -1 9 1 2177.41 2183.58 127.47 o 0 9 1 3180.51 2813.56 92.32 o 1 9 1 65.84 146.25 29.27 o 2 9 1 261.13 282.42 33.89 o 3 9 1 1515.65 1657.83 88.61 o 4 9 1 44.55 39.59 52.52 o 5 9 1 2.65 25.87 58.65 o 6 9 1 38.05 22.58 132.22 o -6 10 1 0.00 3.73 179.08 o -5 10 1 2937.82 3060.83 161.33 o -4 10 1 5030.46 5166.76 257.93 o -3 10 1 888.01 993.88 67.94 o -2 10 1 55.06 124.63 39.59 o -1 10 1 941.32 1067.47 43.57 o 0 10 1 8708.70 9322.56 200.11 o 1 10 1 221.43 278.65 38.20 o 2 10 1 8.71 6.22 36.05 o 3 10 1 1236.35 1199.80 71.01 o 4 10 1 1615.07 1536.77 104.48 o 5 10 1 4166.51 4189.79 203.89 o 6 10 1 78.70 125.93 141.41 o -5 11 1 1272.71 1377.91 156.08 o -4 11 1 10.94 9.62 62.79 o -3 11 1 3.10 46.18 38.95 o -2 11 1 874.00 815.82 77.28 o -1 11 1 2874.55 2673.27 145.56 o 0 11 1 459.98 437.92 33.68 o 1 11 1 40.20 12.26 22.80 o 2 11 1 77.94 69.31 54.34 o 3 11 1 3730.18 3373.18 215.23 o 4 11 1 1985.12 1653.54 111.93 o 5 11 1 345.07 281.34 70.49 o -5 12 1 274.92 210.43 110.70 o -4 12 1 296.08 283.68 75.55 o -3 12 1 484.68 511.45 57.63 o -2 12 1 100.10 107.85 59.40 o -1 12 1 204.77 232.35 54.07 o 0 12 1 2289.42 2484.10 86.65 o 1 12 1 331.16 261.41 44.36 o 2 12 1 130.98 186.07 78.22 o 3 12 1 49.12 93.94 44.66 o 4 12 1 176.56 68.53 109.43 o 5 12 1 185.12 276.25 79.35 o -4 13 1 40.77 109.17 62.89 o -3 13 1 505.24 521.07 60.33 o -2 13 1 1384.27 1348.90 83.84 o -1 13 1 6392.21 5835.63 206.68 o 0 13 1 3539.03 3272.82 159.62 o 1 13 1 0.08 16.20 43.36 o 2 13 1 0.76 -1.98 39.18 o 3 13 1 5791.99 5694.38 210.48 o 4 13 1 1792.51 1699.04 196.70 o -2 14 1 31.65 11.34 41.00 o -1 14 1 4.69 9.83 45.81 o 0 14 1 968.49 1006.65 78.83 o 1 14 1 112.48 141.44 50.87 o 2 14 1 109.58 82.64 50.84 o -8 0 2 635.59 679.78 101.51 o -7 0 2 1949.04 2113.24 138.03 o -6 0 2 2142.94 2201.67 141.22 o -5 0 2 8.92 -61.20 61.20 o -3 0 2 2093.78 2703.84 180.47 o 1 0 2 23.70 52.06 22.55 o 5 0 2 3902.56 4647.32 208.71 o 6 0 2 13519.34 15629.94 618.87 o 7 0 2 3343.46 3892.92 306.06 o 8 0 2 869.50 1227.89 151.74 o -8 1 2 2.21 36.49 56.17 o -7 1 2 154.03 139.72 52.52 o -6 1 2 894.06 989.95 118.71 o -5 1 2 8332.06 8467.25 286.37 o -4 1 2 302.24 412.80 47.02 o -3 1 2 583.01 542.21 41.97 o -2 1 2 767.66 575.48 128.63 o 0 1 2 12150.04 7293.68 3238.38 o 1 1 2 0.55 0.28 9.54 o 2 1 2 248.08 161.29 25.43 o 3 1 2 13418.51 12275.26 513.84 o 4 1 2 2183.95 2186.95 227.79 o 5 1 2 864.09 864.22 73.04 o 6 1 2 117.39 58.17 46.87 o 7 1 2 276.31 434.44 54.74 o 8 1 2 466.47 560.76 121.88 o -8 2 2 493.87 473.93 75.99 o -7 2 2 242.13 151.76 50.88 o -6 2 2 341.52 539.45 69.79 o -5 2 2 1.83 100.13 47.40 o -4 2 2 124.75 128.89 34.89 o -3 2 2 125.26 168.41 33.23 o -2 2 2 8299.28 6897.69 941.46 o -1 2 2 482.81 416.65 65.80 o 0 2 2 99.99 93.48 23.02 o 1 2 2 18.33 -9.96 12.38 o 2 2 2 39.46 70.35 22.91 o 3 2 2 10262.45 9761.00 312.61 o 4 2 2 5347.12 5191.32 179.11 o 5 2 2 109.39 188.58 44.11 o 6 2 2 77.49 82.60 51.38 o 7 2 2 544.82 677.99 64.85 o 8 2 2 818.69 828.31 151.53 o -8 3 2 5.99 -40.42 61.67 o -7 3 2 7.12 12.13 71.41 o -6 3 2 133.00 142.15 52.04 o -5 3 2 25747.46 26386.11 1795.22 o -4 3 2 1356.43 1426.73 74.61 o -3 3 2 543.37 672.04 81.65 o -2 3 2 4336.47 4356.79 246.37 o -1 3 2 60653.45 72330.50 4186.14 o 0 3 2 49249.93 57646.48 3068.89 o 1 3 2 10213.69 10257.18 319.87 o 2 3 2 121.79 167.87 19.87 o 3 3 2 24274.58 27416.61 2030.85 o 4 3 2 4108.03 4327.97 441.86 o 5 3 2 4557.98 5010.95 426.58 o 6 3 2 856.60 1080.59 80.34 o 7 3 2 85.76 145.28 54.15 o 8 3 2 970.20 1081.16 111.85 o -8 4 2 95.19 81.43 83.04 o -7 4 2 114.04 92.90 78.89 o -6 4 2 27.36 101.25 109.12 o -5 4 2 71.41 48.01 41.43 o -4 4 2 839.73 744.09 50.53 o -3 4 2 159.68 172.41 25.46 o -2 4 2 4895.94 4574.70 182.74 o -1 4 2 1237.25 801.16 158.10 o 0 4 2 454.04 267.44 64.61 o 1 4 2 1078.54 860.81 76.43 o 2 4 2 3445.78 2771.98 221.50 o 3 4 2 2872.57 2388.90 249.30 o 4 4 2 7.83 37.10 31.11 o 5 4 2 483.61 499.49 68.22 o 6 4 2 908.71 879.02 69.55 o 7 4 2 558.67 563.77 80.87 o 8 4 2 254.66 316.80 145.83 o -8 5 2 68.62 37.39 82.77 o -7 5 2 488.03 493.51 94.85 o -6 5 2 1106.93 1168.41 129.48 o -5 5 2 7542.87 7456.66 252.84 o -4 5 2 495.47 516.25 43.71 o -3 5 2 174.31 117.60 25.24 o -2 5 2 2600.46 2217.37 71.46 o -1 5 2 30071.35 27138.59 677.59 o 0 5 2 30631.05 26501.45 625.64 o 1 5 2 177.87 224.18 18.06 o 2 5 2 73.58 66.26 16.99 o 3 5 2 18774.96 16848.55 1490.40 o 4 5 2 5442.85 5337.25 186.68 o 5 5 2 727.52 902.26 99.38 o 6 5 2 157.88 170.06 47.93 o 7 5 2 731.46 910.67 103.34 o 8 5 2 985.18 911.54 182.56 o -8 6 2 1153.42 1208.32 146.89 o -7 6 2 660.39 695.97 101.54 o -6 6 2 2181.15 1771.37 257.58 o -5 6 2 30.73 123.04 66.04 o -4 6 2 2180.89 2224.09 93.30 o -2 6 2 35036.61 38968.73 1038.75 o -1 6 2 1717.88 1985.95 96.57 o 0 6 2 2221.72 2455.11 109.11 o 2 6 2 22214.45 26565.32 706.90 o 3 6 2 24484.61 24805.91 669.03 o 4 6 2 670.35 804.56 77.50 o 5 6 2 1594.20 1399.30 162.12 o 6 6 2 1274.94 1355.37 200.60 o 7 6 2 1334.90 1429.10 325.13 o -7 7 2 0.06 -63.10 104.05 o -6 7 2 24.61 -7.46 67.44 o -5 7 2 1438.46 1469.55 107.50 o -4 7 2 0.13 38.94 55.38 o -3 7 2 20.20 6.42 25.07 o -2 7 2 1.26 58.40 20.14 o -1 7 2 2321.30 2005.75 114.38 o 0 7 2 173.46 169.11 17.11 o 1 7 2 177.49 180.90 19.73 o 2 7 2 390.65 365.67 27.37 o 3 7 2 752.90 921.67 66.13 o 4 7 2 404.99 524.68 53.01 o 5 7 2 150.97 160.88 72.39 o 6 7 2 434.92 345.59 77.04 o 7 7 2 3.92 50.61 68.42 o -7 8 2 273.05 227.50 76.43 o -6 8 2 63.98 131.53 66.80 o -5 8 2 1.00 20.17 56.47 o -4 8 2 328.33 418.90 82.11 o -3 8 2 185.89 172.10 41.19 o -2 8 2 9132.60 9325.21 260.91 o -1 8 2 3368.52 3295.97 72.26 o 1 8 2 120.15 162.98 21.68 o 2 8 2 1857.95 1764.32 58.47 o 3 8 2 3891.80 4026.60 126.95 o 4 8 2 1.04 57.48 37.07 o 5 8 2 0.43 51.03 57.69 o 6 8 2 1195.10 1316.15 272.25 o 7 8 2 439.53 569.47 92.05 o -7 9 2 94.05 109.23 72.13 o -6 9 2 233.74 204.95 70.72 o -5 9 2 5439.52 5017.13 445.15 o -4 9 2 197.21 214.52 60.96 o -3 9 2 5.60 12.76 38.68 o -2 9 2 566.37 724.66 56.53 o -1 9 2 27672.50 29575.23 604.79 o 0 9 2 20272.46 21163.26 542.42 o 1 9 2 78.33 105.77 22.24 o 3 9 2 11220.75 11148.98 313.38 o 4 9 2 1546.17 1481.56 101.41 o 5 9 2 75.11 68.36 111.12 o 6 9 2 83.57 57.93 67.17 o -6 10 2 0.74 39.53 70.81 o -5 10 2 159.83 127.00 62.04 o -4 10 2 218.81 205.08 58.59 o -3 10 2 0.11 36.01 38.43 o -2 10 2 96.79 218.21 43.61 o -1 10 2 10.74 -10.21 20.71 o 0 10 2 46.48 93.72 24.40 o 1 10 2 181.81 192.57 32.48 o 2 10 2 250.49 302.19 36.23 o 4 10 2 74.85 63.20 55.90 o 5 10 2 33.10 49.56 110.07 o 6 10 2 18.25 42.54 62.96 o -5 11 2 4707.87 4501.31 215.69 o -4 11 2 829.04 991.83 94.11 o -3 11 2 325.93 378.89 82.79 o -2 11 2 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