# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_I _shelx_title ' dh309red_0m in R3' _shelx_refln_list_code 4 _shelx_F_calc_maximum 453.51 _exptl_crystal_F_000 1242.00 _reflns_d_resolution_high 0.7699 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-y, x-y, z' '-x+y, -x, z' 'x+2/3, y+1/3, z+1/3' '-y+2/3, x-y+1/3, z+1/3' '-x+y+2/3, -x+1/3, z+1/3' 'x+1/3, y+2/3, z+2/3' '-y+1/3, x-y+2/3, z+2/3' '-x+y+1/3, -x+2/3, z+2/3' _cell_length_a 12.8227 _cell_length_b 12.8227 _cell_length_c 19.3267 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 120.000 _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 -7 8 -21 289.53 266.47 142.08 o -4 8 -21 149.74 65.63 119.09 o -5 6 -20 1557.62 1651.68 223.24 o -7 7 -20 624.35 677.77 156.62 o -4 7 -20 156.92 180.99 115.75 o -9 8 -20 242.54 255.66 142.86 o -6 8 -20 50.43 36.75 99.24 o -8 9 -20 209.88 95.31 128.91 o -5 9 -20 93.62 9.63 106.71 o -5 5 -19 484.61 669.12 145.22 o -7 6 -19 980.55 912.80 173.91 o -4 6 -19 2403.97 2179.11 264.50 o -9 7 -19 902.01 885.87 191.01 o -6 7 -19 1661.10 1772.73 244.46 o -8 8 -19 3956.24 4005.49 422.30 o -5 8 -19 795.36 625.69 154.46 o -7 9 -19 492.12 503.86 164.28 o -6 10 -19 262.13 274.53 136.97 o -5 4 -18 2525.77 2746.64 302.63 o -7 5 -18 2987.84 3511.85 353.92 o -4 5 -18 5634.83 5578.76 545.91 o -6 6 -18 3122.06 3167.17 359.81 o -8 7 -18 4055.11 3784.61 429.97 o -5 7 -18 1194.10 1293.44 189.24 o -10 8 -18 2172.32 2503.75 322.67 o -7 8 -18 1734.36 1794.74 255.86 o -9 9 -18 1774.76 2199.55 296.34 o -6 9 -18 4290.54 3801.31 409.73 o -8 10 -18 1704.26 1749.15 278.85 o -5 10 -18 2634.40 2715.98 339.96 o -7 11 -18 1703.77 1300.90 232.47 o -5 3 -17 7295.57 7852.59 676.00 o -4 4 -17 65.34 173.13 85.48 o -6 5 -17 1984.34 2198.96 248.39 o -8 6 -17 947.00 1045.24 187.86 o -5 6 -17 7130.69 6401.36 597.20 o -7 7 -17 4844.05 5157.05 522.92 o -9 8 -17 3427.73 3323.01 421.52 o -6 8 -17 1990.84 1891.62 247.80 o -8 9 -17 1624.70 1331.56 221.66 o -5 9 -17 5739.27 5949.38 563.59 o -10 10 -17 1070.06 870.15 214.00 o -7 10 -17 2808.41 2620.09 342.13 o -9 11 -17 3367.55 3301.39 398.13 o -6 11 -17 3786.68 3320.65 432.72 o -8 12 -17 1739.35 1977.10 293.78 o -2 2 -16 30476.69 31882.19 2288.18 o -4 3 -16 6597.65 6836.83 523.90 o 2 3 -16 3403.18 3693.43 376.71 o -6 4 -16 7343.80 6960.43 595.82 o -7 6 -16 2122.08 2027.60 260.97 o -4 6 -16 9092.88 8496.56 787.81 o -9 7 -16 1559.85 1872.75 264.31 o -6 7 -16 2846.68 2740.15 312.65 o -8 8 -16 8653.05 8277.45 752.64 o -5 8 -16 6951.43 7487.08 687.99 o -10 9 -16 377.39 385.75 153.08 o -7 9 -16 5042.39 4388.29 488.92 o -9 10 -16 1520.63 1392.87 255.46 o -6 10 -16 5923.45 5584.85 566.54 o -11 11 -16 1115.15 1579.16 265.29 o -8 11 -16 1098.31 1276.34 230.70 o -7 12 -16 2693.52 2313.92 319.53 o 1 1 -15 7396.24 7496.32 634.14 o 2 2 -15 3220.64 3091.91 326.99 o -3 3 -15 7118.46 7106.83 631.39 o 3 3 -15 6110.73 6253.97 551.80 o -5 4 -15 16298.10 16451.14 1282.43 o -7 5 -15 10144.56 9536.69 811.59 o -4 5 -15 4570.85 4436.24 434.88 o -6 6 -15 10730.67 11223.94 962.51 o -8 7 -15 1108.29 1107.34 183.74 o -5 7 -15 4709.94 4769.53 448.24 o -10 8 -15 981.92 1053.89 202.60 o -7 8 -15 1693.97 1736.77 257.43 o -9 9 -15 1234.93 1083.96 193.17 o -6 9 -15 6520.28 6214.47 641.02 o -11 10 -15 2857.74 3199.99 380.64 o -8 10 -15 1651.44 1458.11 255.86 o -10 11 -15 3808.41 3788.74 446.67 o -7 11 -15 3028.62 3082.28 360.79 o -9 12 -15 2949.97 3220.23 397.74 o -6 12 -15 303.27 228.35 140.70 o -8 13 -15 2018.95 1672.51 304.99 o -1 1 -14 3600.40 3997.63 373.37 o -3 2 -14 6199.13 6129.38 638.47 o -5 3 -14 7007.49 7092.68 688.97 o 1 3 -14 10728.00 11167.93 919.28 o -7 4 -14 3100.72 3305.91 361.19 o -4 4 -14 3548.98 3485.13 324.64 o -6 5 -14 9345.51 9210.86 612.68 o -8 6 -14 3108.32 2829.37 316.19 o -5 6 -14 9386.81 9962.76 613.79 o -7 7 -14 286.46 289.07 114.76 o -9 8 -14 2695.90 2438.90 298.89 o -6 8 -14 118.33 100.61 93.93 o -8 9 -14 2033.85 1970.42 276.49 o -10 10 -14 1479.42 1629.28 266.67 o -7 10 -14 376.46 217.73 121.05 o -12 11 -14 974.57 698.60 200.25 o -9 11 -14 2012.97 2022.10 307.74 o -6 11 -14 1193.39 1108.32 225.40 o -11 12 -14 989.09 829.08 219.70 o -8 12 -14 1926.41 1965.70 293.78 o -10 13 -14 903.79 1031.25 262.05 o -7 13 -14 1450.99 1588.01 281.40 o 1 2 -13 1395.82 1510.98 156.82 o -4 3 -13 1363.62 1413.70 175.48 o 2 3 -13 1256.89 1196.75 175.88 o -6 4 -13 1103.66 1162.42 126.79 o -8 5 -13 144.44 98.45 82.14 o -5 5 -13 740.67 864.42 106.23 o -7 6 -13 298.90 298.59 61.94 o -4 6 -13 3677.55 4191.78 412.87 o -9 7 -13 3816.40 4341.33 453.35 o -6 7 -13 383.68 400.49 116.92 o -8 8 -13 1722.95 1581.72 235.22 o -10 9 -13 850.55 800.78 180.40 o -7 9 -13 1221.94 1421.96 221.86 o -9 10 -13 28.61 45.98 101.01 o -6 10 -13 32.48 70.55 101.60 o -11 11 -13 693.77 563.40 174.90 o -8 11 -13 3.93 35.57 107.30 o -10 12 -13 455.71 421.32 170.57 o -7 12 -13 368.11 368.85 145.22 o -9 13 -13 816.63 775.32 153.08 o -8 14 -13 234.66 92.95 127.34 o 1 1 -12 1844.79 1831.68 168.80 o -1 2 -12 2039.90 2094.02 168.61 o 2 2 -12 429.30 620.78 97.27 o -3 3 -12 1721.09 1647.35 166.45 o 3 3 -12 3180.42 3354.94 216.24 o -5 4 -12 1189.82 1267.10 159.37 o -7 5 -12 604.37 668.16 72.86 o -4 5 -12 3114.90 3229.27 284.74 o -6 6 -12 22.75 34.39 51.19 o -8 7 -12 1848.49 2011.69 232.87 o -5 7 -12 663.93 784.22 94.25 o -10 8 -12 381.14 391.06 136.58 o -7 8 -12 138.18 212.63 105.92 o -9 9 -12 2.74 4.32 84.11 o -6 9 -12 435.54 549.25 135.99 o -11 10 -12 962.52 832.62 197.30 o -8 10 -12 1239.73 936.97 191.40 o -10 11 -12 1164.84 957.40 205.16 o -7 11 -12 120.27 101.60 103.95 o -12 12 -12 538.58 573.62 193.17 o -9 12 -12 26.44 46.17 70.62 o -11 13 -12 614.15 579.08 116.31 o -8 13 -12 1237.77 1134.85 217.34 o -10 14 -12 1.19 -23.84 77.61 o -7 14 -12 81.28 152.10 139.13 o -3 2 -11 3313.39 3054.97 259.98 o 0 2 -11 1889.53 1736.37 178.24 o -5 3 -11 10925.52 11067.13 850.11 o -7 4 -11 6642.27 7160.80 370.08 o -4 4 -11 10109.71 9605.87 777.99 o -6 5 -11 1519.72 1550.57 130.82 o -8 6 -11 989.32 1140.36 114.61 o -5 6 -11 4350.20 4387.91 280.61 o -7 7 -11 4035.17 4484.78 256.20 o -4 7 -11 1048.51 1090.64 130.48 o -9 8 -11 3680.00 3242.44 373.37 o -6 8 -11 1757.99 1712.01 219.11 o -8 9 -11 91.95 110.24 97.47 o -10 10 -11 1116.85 1411.15 217.54 o -7 10 -11 1702.23 1858.80 243.08 o -12 11 -11 223.96 558.29 177.65 o -9 11 -11 513.09 467.70 148.56 o -6 11 -11 1565.23 1637.33 173.91 o -11 12 -11 1457.15 1598.29 162.85 o -8 12 -11 2752.69 2786.03 203.84 o -10 13 -11 594.18 646.81 115.98 o -7 13 -11 207.58 232.08 136.77 o -9 14 -11 719.12 770.13 198.08 o 0 1 -10 3365.40 3404.56 352.15 o 1 2 -10 9595.49 9238.39 695.26 o -4 3 -10 19094.92 20484.14 1596.65 o -6 4 -10 9768.56 9813.02 606.98 o 3 4 -10 776.58 801.94 115.16 o -8 5 -10 14651.13 15595.46 923.51 o -5 5 -10 7563.73 7333.42 463.15 o -7 6 -10 3337.54 3221.96 186.86 o -4 6 -10 6873.89 7667.48 627.26 o -9 7 -10 1704.18 1751.41 164.07 o -6 7 -10 7226.95 7459.42 378.62 o -3 7 -10 10926.88 11803.45 860.72 o -8 8 -10 2555.63 2354.21 259.20 o -10 9 -10 4083.29 4130.47 454.53 o -7 9 -10 4225.80 4332.68 421.71 o -9 10 -10 2551.14 2333.18 275.12 o -6 10 -10 1178.66 1089.07 199.26 o -11 11 -10 3568.06 3554.30 407.96 o -8 11 -10 930.32 843.54 111.42 o -13 12 -10 1113.15 1304.84 193.37 o -10 12 -10 1094.63 1161.18 130.83 o -7 12 -10 2867.54 2920.96 200.57 o -12 13 -10 724.32 731.01 127.29 o -9 13 -10 3694.62 3958.97 260.57 o -11 14 -10 2885.68 3098.91 245.71 o -8 14 -10 1127.02 1367.33 236.60 o -10 15 -10 829.48 876.83 235.81 o -7 15 -10 1063.60 1308.77 250.94 o 1 1 -9 8532.92 7856.92 643.18 o -1 2 -9 20878.18 21089.20 1579.16 o 2 2 -9 9670.46 9963.91 806.29 o -3 3 -9 16313.27 17852.86 1578.97 o 3 3 -9 5673.02 5369.67 459.05 o -5 4 -9 16675.71 17062.32 937.81 o 4 4 -9 5450.65 5611.91 388.95 o -7 5 -9 4083.24 3893.59 218.23 o -4 5 -9 8425.89 7959.30 680.13 o 2 5 -9 12844.19 13578.29 782.16 o -9 6 -9 7997.82 9149.96 775.83 o -6 6 -9 10294.81 10622.71 506.80 o -3 6 -9 6220.73 6545.01 558.88 o 0 6 -9 14575.25 15026.80 851.51 o -8 7 -9 3028.36 3134.07 184.08 o -5 7 -9 5280.07 5318.24 307.22 o -2 7 -9 6245.56 6542.84 498.35 o -10 8 -9 11451.10 11635.04 974.30 o -7 8 -9 4280.66 4351.62 300.82 o -9 9 -9 2800.96 2758.05 220.37 o -6 9 -9 10027.69 10627.33 797.44 o -3 9 -9 3820.06 4024.75 303.61 o -11 10 -9 3415.39 3171.10 371.21 o -8 10 -9 8783.09 8591.28 798.43 o -5 10 -9 3616.56 3658.45 262.54 o -13 11 -9 411.46 608.01 152.89 o -10 11 -9 4425.11 4350.14 288.64 o -7 11 -9 540.46 537.77 85.48 o -12 12 -9 2453.86 2582.45 217.54 o -9 12 -9 4303.73 4300.09 285.53 o -11 13 -9 406.56 416.49 101.62 o -8 13 -9 4522.29 4592.63 352.54 o -10 14 -9 4579.78 4691.14 309.56 o -7 14 -9 2030.24 1600.39 275.90 o -9 15 -9 1144.77 1525.12 279.24 o -3 2 -8 21751.95 23630.49 1817.53 o 0 2 -8 8733.64 8438.39 750.28 o -5 3 -8 12477.29 12177.99 901.79 o -7 4 -8 7826.32 7725.37 515.43 o -4 4 -8 9441.44 9126.42 579.33 o 2 4 -8 8075.50 7986.86 459.08 o -9 5 -8 10628.05 11179.92 913.19 o -6 5 -8 10216.73 9590.65 498.05 o -3 5 -8 25043.70 24430.09 2036.05 o 3 5 -8 13845.99 14709.15 826.67 o -8 6 -8 2925.33 2942.22 176.42 o -5 6 -8 21139.74 20348.15 929.98 o -2 6 -8 5436.36 5739.31 519.58 o 1 6 -8 12054.20 11921.75 1068.83 o -7 7 -8 11188.54 11383.51 548.87 o -4 7 -8 8518.54 8203.87 500.73 o -1 7 -8 8483.72 8935.35 451.05 o -9 8 -8 10150.59 10066.54 517.91 o -6 8 -8 784.56 669.32 76.56 o -3 8 -8 13894.49 13713.74 835.17 o -8 9 -8 17328.71 17842.02 1044.85 o -5 9 -8 2473.98 2578.62 194.35 o -10 10 -8 1247.93 1093.59 206.14 o -7 10 -8 12616.97 12069.46 646.38 o -4 10 -8 2864.88 2664.50 212.63 o -15 11 -8 1651.49 1841.51 241.32 o -12 11 -8 2743.82 2720.11 276.29 o -9 11 -8 9447.04 9181.15 492.29 o -6 11 -8 8763.47 8711.35 571.65 o -14 12 -8 452.18 336.82 144.83 o -11 12 -8 1924.25 2222.03 254.48 o -8 12 -8 2375.04 2492.11 200.08 o -13 13 -8 2416.31 2899.33 293.19 o -10 13 -8 2622.07 2267.88 277.57 o -7 13 -8 5594.85 5532.04 350.13 o -12 14 -8 764.80 885.01 137.76 o -9 14 -8 1145.83 1499.09 207.22 o -11 15 -8 2399.17 2420.88 210.39 o -8 15 -8 3070.36 3060.07 385.75 o 0 1 -7 8560.85 9123.43 775.04 o 1 2 -7 26974.77 27459.71 2225.88 o -4 3 -7 16112.13 15882.52 926.28 o 2 3 -7 3335.50 3276.83 314.03 o -6 4 -7 24800.66 25105.38 1170.07 o -3 4 -7 1415.64 1173.76 132.45 o 3 4 -7 13439.63 13466.83 830.78 o -8 5 -7 5081.82 5075.06 352.60 o -5 5 -7 17356.21 18418.82 894.97 o -2 5 -7 9868.87 9791.96 813.56 o 1 5 -7 7355.47 7092.98 452.38 o -7 6 -7 11025.42 11495.75 555.47 o -4 6 -7 5427.66 5176.70 444.31 o -9 7 -7 7836.43 8037.28 423.75 o -6 7 -7 11266.88 11111.71 579.28 o -3 7 -7 18709.88 18846.61 1463.03 o 0 7 -7 4625.57 4520.35 448.83 o -8 8 -7 15532.08 15258.61 708.52 o -5 8 -7 3930.90 3911.70 277.46 o -2 8 -7 7025.51 6700.17 349.80 o -10 9 -7 3364.23 3509.30 394.59 o -7 9 -7 8745.94 8648.57 536.64 o -4 9 -7 2927.83 3049.27 251.34 o -15 10 -7 1260.07 1457.13 215.18 o -12 10 -7 4742.75 4440.96 380.25 o -9 10 -7 561.61 582.52 88.72 o -6 10 -7 10547.61 10016.77 703.71 o -14 11 -7 562.79 682.88 159.37 o -11 11 -7 5923.60 5584.14 352.22 o -8 11 -7 2980.13 2998.60 229.11 o -5 11 -7 10545.26 9962.73 688.18 o -13 12 -7 881.22 1093.39 183.35 o -10 12 -7 4035.31 4163.55 278.42 o -7 12 -7 4251.41 4337.20 271.90 o -12 13 -7 2691.59 2603.21 221.57 o -9 13 -7 3550.19 3585.19 252.59 o -11 14 -7 1685.75 1934.07 185.28 o -8 14 -7 2119.47 2127.16 173.04 o -10 15 -7 1215.24 1409.38 161.81 o -7 15 -7 799.60 991.79 218.13 o 1 1 -6 3161.09 3520.70 324.44 o 2 2 -6 8987.41 9643.05 613.55 o 3 3 -6 12628.82 13249.36 789.93 o -5 4 -6 13702.75 13986.20 719.52 o -2 4 -6 11549.75 11771.42 1025.40 o 1 4 -6 16686.67 17479.26 991.09 o 4 4 -6 2009.16 1834.10 168.47 o -7 5 -6 3669.85 3987.74 218.55 o -4 5 -6 11195.05 11507.13 567.26 o 2 5 -6 5670.47 5386.18 486.96 o -9 6 -6 11561.14 11850.37 731.64 o -6 6 -6 3612.86 3718.76 235.83 o -3 6 -6 11824.99 11764.74 1004.17 o 0 6 -6 4770.50 4786.00 269.60 o -8 7 -6 2797.29 2822.44 173.85 o -5 7 -6 5841.11 5663.23 318.89 o -2 7 -6 1478.42 1395.09 89.91 o -10 8 -6 7856.22 8435.05 786.24 o -7 8 -6 4055.14 4072.85 227.55 o -4 8 -6 7879.05 7893.86 452.96 o -1 8 -6 7513.83 7532.10 404.43 o 8 8 -6 1756.32 1794.74 237.58 o -15 9 -6 1120.63 837.33 169.39 o -9 9 -6 4000.12 4147.80 317.22 o -6 9 -6 4837.87 4448.32 415.03 o -3 9 -6 2230.49 2203.25 172.14 o -14 10 -6 2824.78 2909.74 309.90 o -11 10 -6 4649.82 4328.16 349.00 o -8 10 -6 5338.78 5241.98 351.65 o -5 10 -6 4324.44 4291.44 246.54 o -13 11 -6 786.03 909.06 163.50 o -10 11 -6 592.77 679.39 102.36 o -7 11 -6 171.98 199.16 64.73 o -4 11 -6 3080.44 3115.29 264.31 o -15 12 -6 1170.34 1356.52 215.77 o -12 12 -6 905.76 933.57 128.93 o -9 12 -6 2619.77 2529.36 200.03 o -6 12 -6 1710.35 1721.44 195.73 o -14 13 -6 710.98 505.43 157.80 o -11 13 -6 1251.73 1255.23 143.76 o -8 13 -6 46.81 35.46 60.74 o -13 14 -6 2710.24 2513.58 281.01 o -10 14 -6 2779.27 2926.13 225.07 o -7 14 -6 3502.26 3331.85 403.63 o -12 15 -6 291.37 196.10 94.56 o -9 15 -6 620.54 569.93 111.62 o -8 16 -6 1116.36 1156.27 243.08 o -3 2 -5 1997.89 2295.65 238.76 o -5 3 -5 571.29 607.26 61.39 o -7 4 -5 2064.37 2192.93 183.15 o -4 4 -5 5459.69 5725.61 310.01 o 2 4 -5 7582.04 8060.53 531.79 o -9 5 -5 2898.24 2974.41 216.73 o -6 5 -5 557.86 685.88 61.49 o -3 5 -5 2889.90 2882.82 301.64 o 0 5 -5 2785.66 2734.18 163.52 o -8 6 -5 1848.88 1892.92 142.93 o -5 6 -5 1427.04 1696.30 121.98 o -2 6 -5 11709.18 12017.65 797.44 o 1 6 -5 292.82 268.04 90.40 o -10 7 -5 218.78 181.18 86.86 o -7 7 -5 1945.73 1923.78 137.24 o -4 7 -5 240.33 213.81 43.03 o -1 7 -5 1777.87 1914.03 107.94 o -15 8 -5 1270.25 1421.96 202.21 o -9 8 -5 2400.57 2413.94 171.61 o -6 8 -5 2287.91 2262.68 111.07 o -3 8 -5 1735.66 1472.96 101.81 o 0 8 -5 9.52 54.83 73.50 o -14 9 -5 612.19 530.19 138.74 o -11 9 -5 1075.98 967.43 139.13 o -8 9 -5 2843.82 3139.34 210.31 o -5 9 -5 1674.59 1785.50 147.38 o -2 9 -5 1319.30 1306.41 107.75 o 7 9 -5 49.85 -54.63 90.59 o -16 10 -5 212.01 73.89 119.48 o -13 10 -5 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