# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_I _shelx_title ' z in C2/c' _shelx_refln_list_code 4 _shelx_F_calc_maximum 2413.82 _exptl_crystal_F_000 3792.00 _reflns_d_resolution_high 0.6711 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y, -z+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -z' 'x+1/2, -y+1/2, z-1/2' _cell_length_a 26.5550 _cell_length_b 4.5930 _cell_length_c 17.9580 _cell_angle_alpha 90.000 _cell_angle_beta 106.970 _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 1258.87 7154.68 20246.74 o 4 0 0 54021.14 72329.81 8343.28 o 6 0 0 11828.44 9140.80 25849.75 o 8 0 0 3900326.25 3970286.75 125370.29 o 10 0 0 222259.73 248562.91 8329.66 o 12 0 0 56338.99 54841.67 10426.09 o 14 0 0 122479.51 134486.91 4663.06 o 16 0 0 294278.97 311459.97 9157.17 o 18 0 0 203753.56 205990.73 4857.38 o 20 0 0 48558.38 41213.82 4941.99 o 22 0 0 179778.89 183817.02 4520.23 o 24 0 0 23725.81 11355.05 18805.22 o 26 0 0 201.37 6229.24 17190.93 o 28 0 0 58118.77 56754.26 3794.83 o 30 0 0 14491.74 15527.38 2688.57 o 32 0 0 43964.85 45783.64 2917.79 o 34 0 0 42771.16 40357.84 13543.02 o 36 0 0 152210.08 157554.05 3790.56 o 1 1 0 26300.99 29429.83 3445.71 o 3 1 0 1222.21 13782.13 18325.04 o 5 1 0 1114.33 5689.93 16095.64 o 7 1 0 419.34 1896.38 4509.79 o 9 1 0 12308.45 11435.89 14260.55 o 11 1 0 5039.19 21729.61 13680.35 o 13 1 0 502.06 8306.15 10817.81 o 15 1 0 2731.87 3439.38 9694.75 o 17 1 0 33005.86 32064.34 2630.52 o 19 1 0 16006.82 14141.82 3241.94 o 21 1 0 1594.89 5680.47 15635.44 o 23 1 0 52.14 4934.76 13958.31 o 25 1 0 8651.72 15895.27 16433.09 o 27 1 0 8307.16 4688.95 13238.47 o 29 1 0 2900.21 5963.08 2995.09 o 31 1 0 1350.66 1320.95 3094.67 o 33 1 0 156.24 5246.59 14834.23 o 35 1 0 1678.59 4578.74 12872.21 o 37 1 0 6.11 4573.95 12914.19 o 0 2 0 5826509.50 5647827.00 111257.52 o 2 2 0 632.86 8944.49 10248.29 o 4 2 0 43084.26 43310.81 3246.37 o 6 2 0 17281.29 14548.13 5251.18 o 8 2 0 2207942.25 2142861.75 61329.49 o 10 2 0 194986.86 192123.06 4565.27 o 12 2 0 68436.98 69191.40 3233.79 o 14 2 0 69633.85 66853.32 3112.22 o 16 2 0 176780.81 174277.25 4093.14 o 18 2 0 127044.59 129052.89 5198.80 o 20 2 0 28714.29 32932.81 14737.78 o 22 2 0 127500.54 129257.11 3545.01 o 24 2 0 12593.18 10497.55 13471.43 o 26 2 0 373.88 5376.39 14752.91 o 28 2 0 38670.86 29255.39 3849.67 o 30 2 0 14644.51 15379.56 2861.22 o 32 2 0 30479.12 33579.66 2563.52 o 34 2 0 41806.87 40188.83 2712.26 o 36 2 0 107297.31 114069.91 3413.67 o 1 3 0 100263.48 98995.19 3025.32 o 3 3 0 1328.71 21969.09 11967.52 o 5 3 0 3040.20 4801.32 13579.08 o 7 3 0 1656.27 5965.94 16671.07 o 9 3 0 135150.50 141877.11 3927.65 o 11 3 0 24438.43 18210.48 4518.23 o 13 3 0 2988.20 5077.08 14362.66 o 15 3 0 3492.64 6214.84 17389.41 o 17 3 0 154042.36 146637.70 5795.21 o 19 3 0 64809.25 64927.92 6953.01 o 21 3 0 10409.56 6648.94 17602.19 o 23 3 0 417.86 7552.86 13604.85 o 25 3 0 41996.24 41472.85 2750.81 o 27 3 0 35578.89 38492.11 2738.00 o 29 3 0 10557.76 21463.07 15142.07 o 31 3 0 5670.99 21603.14 14650.00 o 33 3 0 1083.54 16950.90 15177.70 o 0 4 0 1212832.38 1234182.63 30020.18 o 2 4 0 8890.24 5088.96 13697.39 o 4 4 0 24498.97 24606.54 2240.99 o 6 4 0 6024.80 4879.61 13822.10 o 8 4 0 579067.25 602986.56 13378.74 o 10 4 0 143455.25 136680.30 4020.34 o 12 4 0 59706.05 56196.43 5053.74 o 14 4 0 19175.31 18641.50 19140.62 o 16 4 0 43985.03 40254.46 10731.53 o 18 4 0 51544.52 51986.71 3107.33 o 20 4 0 10453.26 23456.59 14988.85 o 22 4 0 50142.46 52123.51 4101.65 o 24 4 0 2649.30 1744.37 4156.31 o 26 4 0 4292.16 14634.24 17131.32 o 28 4 0 9500.21 17692.98 6547.30 o 30 4 0 12530.33 11759.97 3787.63 o 1 5 0 89403.52 85311.60 3202.35 o 3 5 0 960.82 4446.45 12518.29 o 5 5 0 759.80 5298.43 14534.57 o 7 5 0 8328.64 5098.55 14425.73 o 9 5 0 168952.42 165856.67 4343.17 o 11 5 0 16362.63 10516.01 16616.25 o 13 5 0 3606.11 5709.97 16103.95 o 15 5 0 433.42 1939.02 4318.32 o 17 5 0 135799.08 138502.81 4312.39 o 19 5 0 44057.02 43938.61 4531.87 o 21 5 0 12214.11 15189.55 5334.09 o 23 5 0 362.90 20619.73 16703.46 o 25 5 0 37090.69 9935.46 17938.78 o 0 6 0 174644.03 161630.94 6386.70 o 2 6 0 20485.02 30216.76 13132.95 o 4 6 0 12079.54 5456.89 15395.61 o 6 6 0 401.79 13337.08 15169.50 o 8 6 0 85188.51 86597.64 3717.21 o 10 6 0 85213.95 90600.53 5451.23 o 12 6 0 31882.63 36231.68 7600.83 o 14 6 0 4372.14 15659.12 19737.38 o 16 6 0 5318.53 7419.66 20870.14 o 18 6 0 21430.66 30363.22 9769.11 o -37 1 1 10630.74 4165.77 16650.71 o -35 1 1 15340.88 13101.17 3140.44 o -33 1 1 32078.80 38929.77 3582.58 o -31 1 1 50213.18 36264.42 20339.37 o -29 1 1 1620.17 4114.97 16446.57 o -27 1 1 159440.09 154445.28 5094.99 o -25 1 1 1289.84 5137.52 20517.74 o -23 1 1 114317.77 112300.02 4791.92 o -21 1 1 179485.73 172946.97 5534.22 o -19 1 1 865538.19 835894.69 20117.46 o -17 1 1 92439.63 91786.87 4621.74 o -15 1 1 18080.13 8770.69 14302.21 o -13 1 1 1061523.25 1054418.75 34846.61 o -11 1 1 1674267.13 1696485.75 51916.72 o -9 1 1 31229.07 33636.65 4781.84 o -7 1 1 148380.94 171492.56 6908.15 o -5 1 1 599350.50 705473.94 28610.11 o -3 1 1 156998.14 176494.45 7877.07 o -1 1 1 31767.11 38319.05 4143.53 o 5 1 1 2496.06 2718.82 10849.59 o 9 1 1 135747.72 144249.52 6223.92 o 11 1 1 592594.63 608670.44 18070.86 o 13 1 1 242815.22 248597.86 7519.01 o 15 1 1 2889.61 4153.19 16592.77 o 17 1 1 310744.25 315025.56 7580.61 o 19 1 1 15651.05 16114.82 3473.77 o 21 1 1 600511.56 578093.13 14739.04 o 23 1 1 4750.05 9799.94 39215.94 o 25 1 1 419409.28 416339.88 8220.03 o 27 1 1 26981.71 14107.44 19680.57 o 29 1 1 331837.69 339402.22 7125.92 o 31 1 1 33220.32 37168.35 3868.13 o 33 1 1 241766.22 245047.19 6184.34 o 35 1 1 2746.68 7447.16 29802.90 o -36 2 1 20140.64 28097.74 3196.71 o -34 2 1 2622.66 6885.93 27572.25 o -32 2 1 186.90 5686.28 22729.90 o -30 2 1 29478.85 38090.75 3448.35 o -28 2 1 50708.10 30266.23 19284.38 o -26 2 1 1141.97 4201.51 16791.77 o -24 2 1 727.04 6255.15 25004.42 o -22 2 1 10417.47 6683.20 26715.67 o -20 2 1 21985.41 17872.55 3378.88 o -18 2 1 1376.78 11789.44 20991.55 o -16 2 1 1145.64 6544.39 26176.59 o -14 2 1 119.68 4384.09 17554.42 o -12 2 1 434.47 3429.10 13752.56 o -10 2 1 46209.57 44398.48 3929.84 o -8 2 1 26377.56 30867.09 3553.20 o -6 2 1 646.67 6499.66 26000.54 o -4 2 1 29730.22 33369.30 3554.85 o -2 2 1 46634.73 48360.39 3673.94 o 0 2 1 141347.53 126311.30 4589.21 o 2 2 1 4040.65 3260.15 13054.88 o 4 2 1 485.58 4936.79 19713.87 o 6 2 1 74990.71 74004.62 4453.79 o 8 2 1 175027.34 170558.97 6214.04 o 10 2 1 560.71 881.77 3528.04 o 12 2 1 29488.31 30430.29 3798.55 o 14 2 1 23555.72 25027.76 3525.77 o 16 2 1 95125.25 87690.19 4747.76 o 18 2 1 95.27 8056.67 32206.70 o 20 2 1 18548.79 35436.49 21253.90 o 22 2 1 926.14 7996.84 32004.47 o 24 2 1 15412.35 5330.68 21338.88 o 26 2 1 2494.83 4712.39 18868.59 o 28 2 1 5289.88 5211.95 20863.99 o 30 2 1 1597.09 30624.42 18895.92 o 32 2 1 2125.57 5033.86 20121.19 o 34 2 1 10534.91 25353.28 18613.27 o -33 3 1 15483.35 4714.92 18874.91 o -31 3 1 35243.91 35291.80 3932.84 o -29 3 1 2011.81 5582.72 22330.86 o -27 3 1 51627.97 58704.17 3930.87 o -25 3 1 727.26 735.28 2910.70 o -23 3 1 102422.25 95825.85 4638.52 o -21 3 1 91663.88 87635.14 4572.43 o -19 3 1 340115.59 335815.06 7717.45 o -17 3 1 33752.09 25042.65 3875.26 o -15 3 1 29400.58 14862.80 19288.91 o -13 3 1 530075.81 531831.50 12409.28 o -11 3 1 458699.91 469253.75 11779.17 o -9 3 1 2712.66 9618.06 18311.50 o -7 3 1 46041.93 49192.32 3795.82 o -5 3 1 261053.48 259411.92 6750.54 o -3 3 1 22719.54 22598.65 3118.53 o -1 3 1 58732.64 64032.69 3740.86 o 1 3 1 78488.88 70166.59 3366.04 o 3 3 1 72493.88 76778.72 3752.30 o 5 3 1 5313.73 3993.55 16005.61 o 7 3 1 7686.56 11393.23 21439.36 o 9 3 1 28344.13 28258.54 3773.45 o 11 3 1 209423.03 192264.25 6383.73 o 13 3 1 125571.68 125543.08 5442.56 o 15 3 1 6148.37 5218.78 20856.09 o 17 3 1 72178.16 70912.41 4595.39 o 19 3 1 24137.62 12223.25 22047.71 o 21 3 1 362298.59 389054.88 8037.33 o 23 3 1 1357.52 6606.19 26423.82 o 25 3 1 169177.30 174312.48 5852.42 o 27 3 1 6008.94 37837.55 21439.63 o 29 3 1 174900.53 170325.73 5903.34 o 31 3 1 26005.71 5432.88 21716.32 o 33 3 1 115098.86 116850.01 5218.90 o -30 4 1 41768.75 25450.15 21904.41 o -28 4 1 84888.22 85894.88 4858.47 o -26 4 1 3940.65 29443.77 20549.66 o -24 4 1 837.67 4682.80 18733.10 o -22 4 1 18889.75 5607.64 22395.37 o -20 4 1 39316.49 40867.39 3894.22 o -18 4 1 9069.21 14363.84 19931.86 o -16 4 1 1031.37 8524.76 34082.88 o -14 4 1 414.21 4883.48 19516.81 o -12 4 1 1335.39 5636.91 22548.61 o -10 4 1 54565.09 54369.65 4190.56 o -8 4 1 37071.46 28454.00 21254.13 o -6 4 1 2777.63 4557.39 18262.86 o -4 4 1 16565.56 4268.19 17041.38 o -2 4 1 95334.98 98564.99 4670.80 o 0 4 1 179134.06 184381.69 5260.83 o 2 4 1 716.02 3500.45 14017.03 o 4 4 1 425.79 4321.33 17313.84 o 6 4 1 106082.83 104824.45 4279.75 o 8 4 1 271112.25 269209.94 6709.33 o 10 4 1 258.87 27882.60 33096.14 o 12 4 1 32741.08 35111.69 4034.00 o 14 4 1 35310.24 35943.18 4113.07 o 16 4 1 134389.70 142396.34 5723.03 o 18 4 1 835.91 21278.55 26672.86 o 20 4 1 39082.85 49661.22 4252.00 o 22 4 1 2340.77 22644.87 32102.91 o 24 4 1 25810.45 24190.45 22442.58 o 26 4 1 6811.63 20253.51 23694.26 o 28 4 1 6473.86 5254.79 21036.29 o 30 4 1 4496.19 5529.58 22103.11 o -25 5 1 240.73 5248.73 20996.82 o -23 5 1 74069.06 79442.35 5013.04 o -21 5 1 19183.67 44510.39 29673.28 o -19 5 1 45808.33 43886.48 26014.60 o -17 5 1 3406.13 12445.98 21397.12 o -15 5 1 26860.24 23116.79 21091.04 o -13 5 1 151827.27 151463.66 5893.11 o -11 5 1 39288.13 41731.45 4078.83 o -9 5 1 8193.06 21217.75 31695.34 o -7 5 1 13729.64 6771.83 27123.48 o -5 5 1 91774.66 87742.45 4729.30 o -3 5 1 1030.83 7035.16 28107.36 o -1 5 1 54342.97 51809.84 4211.11 o 1 5 1 25050.53 20888.55 3358.84 o 3 5 1 9022.42 4158.18 16603.24 o 5 5 1 4080.17 4859.93 19425.46 o 7 5 1 2273.04 13269.61 20023.32 o 9 5 1 37.16 5008.06 19997.07 o 11 5 1 55361.50 56886.33 4422.29 o 13 5 1 46743.02 44250.05 4599.74 o 15 5 1 9110.32 5998.91 23997.53 o 17 5 1 354.47 7808.42 31211.82 o 19 5 1 19105.52 31212.71 25986.65 o 21 5 1 146821.55 155685.53 6313.78 o 23 5 1 724.61 5697.73 22751.91 o 25 5 1 19823.33 33433.04 26867.46 o -18 6 1 10797.23 9125.89 36522.58 o -16 6 1 1585.06 5334.41 21355.73 o -14 6 1 1389.55 5694.91 22743.51 o -12 6 1 1262.08 5697.76 22773.92 o -10 6 1 26177.76 26846.84 4635.59 o -8 6 1 24746.33 21348.93 25775.14 o -6 6 1 1284.09 5672.08 22672.16 o -4 6 1 3563.61 29726.17 27264.37 o -2 6 1 45637.63 5980.45 23953.20 o 0 6 1 96200.34 81070.26 5102.12 o 2 6 1 3609.69 4665.82 18647.12 o 4 6 1 164.51 6560.43 26243.63 o 6 6 1 41486.66 42489.95 4182.48 o 8 6 1 145813.53 150154.98 5572.62 o 10 6 1 1376.75 5927.96 23710.90 o 12 6 1 12693.99 5878.27 23514.99 o 14 6 1 17283.36 9461.43 37845.74 o 16 6 1 73361.40 67317.30 5344.19 o -38 0 2 84774.34 85810.27 3875.80 o -36 0 2 103551.27 97397.07 4163.36 o -34 0 2 110648.68 98906.71 4430.56 o -32 0 2 11830.48 17630.12 20173.98 o -30 0 2 342588.34 328418.53 6905.80 o -28 0 2 280216.28 272496.50 6020.62 o -26 0 2 465519.00 441693.50 9703.94 o -24 0 2 15929.23 9716.00 18189.44 o -22 0 2 407843.84 391457.03 8652.72 o -20 0 2 77238.77 77862.16 4011.08 o -18 0 2 738250.81 710519.44 18404.54 o -16 0 2 137978.08 148953.64 5230.53 o -14 0 2 10927.79 10971.33 3228.32 o -12 0 2 1047.71 4076.97 16344.96 o -10 0 2 323603.94 361695.38 11836.11 o -8 0 2 749767.69 867397.25 32570.31 o -6 0 2 28423.22 30856.79 4237.84 o -4 0 2 13989.09 15868.44 4456.57 o 0 0 2 2304.41 4402.35 17591.33 o 4 0 2 21213.96 25595.95 5452.53 o 6 0 2 402456.50 459987.03 18442.52 o 8 0 2 1686797.63 1775715.38 59633.88 o 10 0 2 28495.15 27534.33 4636.34 o 12 0 2 2942.78 14679.07 26927.65 o 14 0 2 787465.75 785843.50 22046.88 o 16 0 2 1304381.00 1360206.88 39516.88 o 18 0 2 12782.36 20905.58 21022.60 o 20 0 2 10513.90 14092.59 3476.29 o 22 0 2 420081.09 415279.31 8832.39 o 24 0 2 139314.03 142840.66 5016.15 o 26 0 2 139962.80 152090.91 5219.51 o 28 0 2 6373.74 16639.72 18017.17 o 30 0 2 23626.16 21996.07 3495.70 o 32 0 2 1700.47 4411.75 17677.43 o 34 0 2 56504.13 61966.35 3810.02 o 36 0 2 16010.54 23418.70 18363.16 o -37 1 2 103.23 3976.02 15905.97 o -35 1 2 1287.88 4344.19 17361.53 o -33 1 2 135.36 5795.66 23169.34 o -31 1 2 1729.73 7389.07 29555.32 o -29 1 2 462.16 4171.98 16716.47 o -27 1 2 2652.35 4564.02 18257.02 o -25 1 2 3425.43 4581.20 18339.07 o -23 1 2 220.95 5255.39 21036.79 o -21 1 2 13228.95 11032.54 18253.73 o -19 1 2 6162.68 5937.10 23766.47 o -17 1 2 5819.71 4495.89 17983.56 o -15 1 2 23.80 3250.25 13001.95 o -13 1 2 44082.29 47420.21 3936.61 o -11 1 2 55905.18 63708.54 4311.07 o -9 1 2 297.91 4179.61 16738.41 o -7 1 2 3790.53 3987.06 15968.22 o -5 1 2 43839.25 54688.99 4819.75 o -3 1 2 99048.95 116622.92 5326.98 o -1 1 2 5220.80 11596.50 12901.92 o 1 1 2 34422.75 46601.64 4402.40 o 3 1 2 7064.47 5103.90 20416.54 o 5 1 2 33051.59 34700.39 4320.29 o 7 1 2 1068.22 7449.11 29775.51 o 9 1 2 588.92 4135.88 16564.46 o 11 1 2 1147.25 6565.37 26303.33 o 13 1 2 3047.74 3736.57 14967.20 o 15 1 2 3999.96 5060.79 20265.04 o 17 1 2 1763.74 5619.87 22517.52 o 19 1 2 497.84 6719.33 26877.31 o 21 1 2 3957.72 8912.33 35649.34 o 23 1 2 14220.65 17735.91 3296.58 o 25 1 2 9906.42 8313.65 3268.76 o 27 1 2 258.71 4495.38 17980.57 o 29 1 2 2258.60 9699.64 18761.02 o 31 1 2 4996.19 5883.51 23548.30 o 33 1 2 6599.54 9616.38 38494.05 o 35 1 2 435.35 8799.58 17430.80 o -36 2 2 84167.67 90140.04 4606.97 o -34 2 2 74894.19 75172.34 4350.56 o -32 2 2 5973.79 5106.39 20452.18 o -30 2 2 220081.78 228592.41 5819.45 o -28 2 2 182596.22 176448.22 5419.92 o -26 2 2 359617.03 336143.56 6993.83 o -24 2 2 10733.60 4893.70 19592.88 o -22 2 2 246841.03 237401.30 6137.64 o -20 2 2 53485.51 52045.23 3843.25 o -18 2 2 574779.25 545191.75 14780.70 o -16 2 2 84632.71 85031.27 4390.89 o -14 2 2 3871.26 9968.38 19446.86 o -12 2 2 518.53 2765.17 11077.79 o -10 2 2 178446.45 187030.17 5810.34 o -8 2 2 462183.91 509996.34 15290.11 o -6 2 2 14539.52 3754.92 15001.60 o -4 2 2 18226.76 23525.97 17968.06 o -2 2 2 20450.26 20822.01 2993.34 o 0 2 2 2521.09 4565.15 18246.32 o 2 2 2 76437.28 82492.04 4891.39 o 4 2 2 39720.66 38780.83 3294.74 o 6 2 2 204868.70 217814.38 6671.34 o 8 2 2 958245.88 962317.50 28376.57 o 10 2 2 41883.24 38376.98 3990.12 o 12 2 2 850.36 6023.10 24113.31 o 14 2 2 486027.41 473977.88 11779.99 o 16 2 2 831952.94 782716.81 18216.94 o 18 2 2 21454.49 13560.20 20460.66 o 20 2 2 8937.77 5685.13 22723.38 o 22 2 2 264214.56 259344.20 6641.11 o 24 2 2 92682.55 97028.45 4589.47 o 26 2 2 118160.44 119814.27 4915.50 o 28 2 2 1827.48 2509.32 3052.46 o 30 2 2 19606.65 25208.65 3424.14 o 32 2 2 1524.66 8054.89 32218.61 o 34 2 2 40179.40 39440.30 3928.23 o -33 3 2 783.15 16953.36 17456.55 o -31 3 2 7908.28 6151.95 24639.17 o -29 3 2 3933.71 14108.82 24835.03 o -27 3 2 13591.90 4620.73 18500.04 o -25 3 2 19220.10 15344.63 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