# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_word _shelx_title ' trial in P63/m' _shelx_refln_list_code 4 _shelx_F_calc_maximum 6796.71 _exptl_crystal_F_000 18433.21 _reflns_d_resolution_high 0.8107 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-y, x-y, z' '-x+y, -x, z' '-x, -y, z+1/2' 'y, -x+y, z+1/2' 'x-y, x, z+1/2' '-x, -y, -z' 'y, -x+y, -z' 'x-y, x, -z' 'x, y, -z-1/2' '-y, x-y, -z-1/2' '-x+y, -x, -z-1/2' _cell_length_a 40.6793 _cell_length_b 40.6939 _cell_length_c 12.5461 _cell_angle_alpha 89.996 _cell_angle_beta 90.026 _cell_angle_gamma 120.018 _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 3 0 3036.72 5158.65 822.92 o 0 3 0 304.46 2323.75 2582.95 o -3 4 0 24620.57 21544.53 3523.69 o -1 4 0 3978.76 6349.53 1083.93 o 0 4 0 34033.96 26346.52 2695.41 o -4 5 0 88104.88 89627.49 6358.59 o -2 5 0 22327.31 23699.71 3978.65 o -5 6 0 19925.24 19909.57 3436.68 o -4 6 0 60832.00 56781.42 5528.42 o -3 6 0 17720.21 11912.39 2019.23 o 0 6 0 51850.52 49261.19 4093.04 o -6 7 0 5926.06 5249.28 1674.84 o -5 7 0 374546.63 433328.50 23110.61 o -4 7 0 122146.31 124297.03 8633.40 o -7 8 0 275638.28 300249.44 17103.67 o -5 8 0 3081.53 2133.43 2514.07 o -4 8 0 28270.76 38100.79 5894.57 o -3 8 0 34103.85 30223.24 3761.14 o -2 8 0 42174.09 46473.18 6445.60 o 0 8 0 96107.42 117977.70 6702.18 o -8 9 0 176401.13 196159.25 12787.87 o -7 9 0 57031.94 60876.07 7587.53 o -6 9 0 96275.16 102779.70 8816.47 o -5 9 0 6160.40 5760.43 6235.33 o -4 9 0 13544.65 7397.21 1988.42 o -3 9 0 64684.79 66448.00 7596.59 o -2 9 0 2435.91 2715.27 3206.48 o 0 9 0 349300.88 330826.81 13591.09 o -9 10 0 131496.81 161504.22 11771.01 o -7 10 0 361311.88 338109.16 19470.92 o -6 10 0 69991.97 65447.45 8058.81 o -5 10 0 109342.66 111817.30 9528.82 o -3 10 0 12540.02 9070.24 2238.56 o -1 10 0 30860.66 39411.30 5818.44 o 0 10 0 87347.34 92739.92 12563.11 o -10 11 0 140736.67 145609.55 11598.81 o -9 11 0 355835.19 355752.97 20765.11 o -8 11 0 54202.70 58733.58 6472.78 o -7 11 0 10487.68 11176.47 2414.38 o -6 11 0 150932.05 166198.84 12033.83 o -5 11 0 123354.44 142838.09 11062.28 o -3 11 0 5587.85 3090.48 3737.58 o -2 11 0 34308.04 37294.18 4917.58 o -1 11 0 35435.00 29983.98 4384.67 o 0 11 0 48828.85 58578.76 5575.07 o -10 12 0 15662.58 21162.07 3617.94 o -8 12 0 222471.16 265840.94 16668.64 o -7 12 0 137107.83 140088.39 11312.42 o -6 12 0 11617.96 4288.60 5584.61 o -3 12 0 116108.48 111220.95 10380.74 o -2 12 0 21262.43 20050.95 3376.87 o -1 12 0 62149.65 85788.41 10070.79 o 0 12 0 18381.72 9870.06 4453.55 o -12 13 0 20432.05 19963.94 3471.12 o -11 13 0 47915.63 61260.34 9537.89 o -10 13 0 8266.45 14589.59 2836.71 o -9 13 0 5233.98 5173.15 6128.39 o -8 13 0 48930.00 43065.50 6628.67 o -6 13 0 37724.55 48965.50 6692.11 o -5 13 0 42906.36 47296.09 6722.92 o -3 13 0 2976.41 8705.90 8738.53 o -1 13 0 7403.16 3819.14 2778.71 o -10 14 0 89240.73 98695.91 10975.28 o -9 14 0 1325.89 5967.07 6095.76 o -7 14 0 21124.51 20130.70 3269.93 o -6 14 0 30736.14 31744.01 4676.50 o -3 14 0 17184.49 11997.58 2900.16 o -2 14 0 11992.80 7270.33 8959.67 o -1 14 0 38401.12 45572.32 6891.49 o 0 14 0 59177.59 60928.55 10038.16 o -14 15 0 41511.42 37225.30 5793.06 o -13 15 0 4528.78 4458.99 5232.97 o -12 15 0 15528.65 17531.44 2961.78 o -9 15 0 13514.98 16239.06 2921.91 o -8 15 0 72063.04 66989.96 9686.52 o -7 15 0 9323.43 15639.09 2912.84 o -6 15 0 6012.43 10302.80 2858.47 o -4 15 0 75160.27 67769.38 10021.85 o -3 15 0 14136.06 9793.46 2842.15 o -2 15 0 590149.44 673265.69 36857.35 o -1 15 0 516593.88 573021.75 32222.54 o 0 15 0 3778.87 4150.85 2925.53 o -15 16 0 3756.11 4081.97 2983.53 o -14 16 0 112619.47 105228.51 11569.81 o -13 16 0 22029.53 28950.80 5020.89 o -12 16 0 8276.02 11087.66 2898.34 o -10 16 0 74272.71 71918.41 10513.06 o -9 16 0 17722.82 13427.72 2914.66 o -7 16 0 12168.37 24622.32 3935.15 o -6 16 0 723591.63 726003.13 39336.98 o -5 16 0 13712.16 14236.14 2921.91 o -4 16 0 169776.56 145000.52 13157.64 o -3 16 0 24816.71 21388.65 3485.62 o -2 16 0 636109.25 625077.75 34736.61 o -1 16 0 375322.94 397754.47 23946.22 o 0 16 0 28747.19 31998.01 3675.56 o -16 17 0 94303.85 94516.06 12077.33 o -15 17 0 175500.36 205495.94 15823.97 o -14 17 0 129796.89 137193.66 13141.33 o -13 17 0 6749.56 9594.08 3023.41 o -12 17 0 55582.84 62900.74 10155.98 o -11 17 0 9313.74 14312.27 3039.73 o -10 17 0 44982.95 62900.75 7623.78 o -9 17 0 36616.56 28798.54 4961.08 o -8 17 0 529817.13 590864.94 32880.51 o -6 17 0 55444.35 40415.48 5898.19 o -5 17 0 299387.41 275148.63 18443.18 o -4 17 0 620092.63 633676.69 35512.40 o -3 17 0 505430.44 490496.03 28258.39 o -2 17 0 372201.38 418035.66 24957.65 o -1 17 0 360083.94 344500.38 21979.55 o 0 17 0 86214.26 92051.74 8559.83 o -17 18 0 75817.53 84042.88 12082.77 o -15 18 0 172604.84 167516.59 14268.76 o -14 18 0 36789.81 31501.12 4859.57 o -13 18 0 13524711.00 13699854.00 687521.69 o -12 18 0 188184.34 179744.38 14723.73 o -10 18 0 77494.72 67850.95 10955.34 o -9 18 0 166200.69 138157.97 13076.08 o -7 18 0 1696676.63 1660587.25 85918.91 o -6 18 0 683331.00 660073.63 36532.89 o -4 18 0 1038650.00 1099180.63 58436.32 o -3 18 0 20343.44 39133.97 6229.90 o -2 18 0 131652.03 131491.23 13813.80 o 0 18 0 117232.25 127051.88 9592.27 o -18 19 0 2094.97 6269.77 7975.43 o -17 19 0 44705.46 45086.54 6884.24 o -15 19 0 14393.61 17038.41 3559.94 o -14 19 0 382254.88 371732.88 23547.45 o -13 19 0 748898.81 766525.56 41945.31 o -11 19 0 115370.30 105398.89 11992.14 o -10 19 0 38713.57 55846.12 7774.23 o -9 19 0 8225.37 8836.41 9965.66 o -8 19 0 441156.34 413866.69 25157.03 o -7 19 0 653467.75 654847.81 36625.34 o -6 19 0 177482.42 136668.00 13942.50 o -5 19 0 22332086.00 22906334.001155349.38 o -4 19 0 83417.71 105768.68 12907.50 o -3 19 0 8726.89 8470.27 10636.32 o -2 19 0 39913.25 68182.66 11566.18 o -1 19 0 37490.42 36951.61 5548.36 o 0 19 0 25687.49 35167.18 4080.36 o -17 20 0 5601.96 4535.12 4560.49 o -16 20 0 391702.75 352332.63 23299.12 o -15 20 0 263913.25 242184.72 18223.85 o -14 20 0 352530.66 349249.41 22510.64 o -13 20 0 325776.00 379918.53 24129.29 o -12 20 0 62572.33 80988.66 11689.44 o -11 20 0 5002.39 9802.52 10103.42 o -10 20 0 256744.88 261507.00 18794.82 o -9 20 0 60807.76 44537.32 6641.36 o -8 20 0 33735.09 46061.71 7870.30 o -7 20 0 85677.26 91788.11 12604.80 o -6 20 0 425844.94 446473.47 27143.64 o -5 20 0 270873.94 128362.69 21549.97 o -4 20 0 4028.15 6130.20 8173.00 o -3 20 0 33482.79 66072.79 9082.92 o 0 20 0 24686.34 17485.03 6083.98 o -20 21 0 49960.82 77771.29 12689.99 o -18 21 0 138119.53 141585.58 14624.03 o -17 21 0 5585.93 10201.30 10750.51 o -16 21 0 24964.72 25530.43 4303.11 o -15 21 0 124624.96 121255.50 14243.39 o -14 21 0 48167.09 42380.34 7103.57 o -11 21 0 11501.95 22768.03 3685.01 o -9 21 0 68430.99 72251.93 8977.79 o -8 21 0 76197.64 91034.06 12806.00 o -7 21 0 135868.31 119551.66 14355.77 o -6 21 0 123398.82 114998.40 14373.90 o -5 21 0 14013.27 17092.79 3559.94 o -4 21 0 497570.25 509782.03 30397.25 o -3 21 0 18824.53 21941.49 3608.88 o -2 21 0 14513.16 15483.20 3675.95 o 0 21 0 19683.82 18846.83 3974.12 o -21 22 0 5257.34 4743.57 3842.71 o -20 22 0 15458.07 16309.75 3782.89 o -19 22 0 28121.76 36228.38 6043.20 o -18 22 0 45749.86 50174.50 7241.33 o -16 22 0 18072.02 25595.69 4391.92 o -15 22 0 83009.27 102897.51 13014.45 o -14 22 0 18740.16 15280.19 3656.01 o -12 22 0 21508.21 16962.28 3538.19 o -11 22 0 36765.05 39057.84 5809.37 o -10 22 0 7912.71 10063.54 10603.69 o -9 22 0 18245.89 8787.47 11258.04 o -8 22 0 59667.05 58936.59 8727.66 o -7 22 0 446928.94 429045.38 26947.88 o -6 22 0 118781.80 107871.27 13772.11 o -5 22 0 71526.69 86424.63 12370.98 o -4 22 0 115141.89 127518.02 14263.33 o -1 22 0 585.09 4765.32 3889.83 o 0 22 0 9863.16 22530.58 4027.59 o -21 23 0 32879.54 40036.64 5979.76 o -20 23 0 208285.28 223522.23 18880.01 o -17 23 0 31250.96 35079.19 5499.42 o -15 23 0 10347.12 7067.32 8047.93 o -12 23 0 14184.16 8724.03 3547.25 o -11 23 0 2187.60 5225.72 5437.79 o -8 23 0 100415.96 112660.16 14270.58 o -6 23 0 19091.83 16434.82 3791.95 o -5 23 0 71093.14 69304.65 9329.44 o -3 23 0 69.37 12265.84 12675.49 o -2 23 0 2816.69 4535.12 3922.46 o 0 23 0 17002.93 17435.37 4149.03 o -23 24 0 41476.03 40819.69 6251.65 o -19 24 0 74117.80 66321.12 9974.72 o -18 24 0 26610.73 27254.21 4487.99 o -17 24 0 4011.22 9333.06 3826.39 o -16 24 0 58596.35 57281.69 9053.92 o -15 24 0 18182.79 7821.36 8272.69 o -13 24 0 27706.12 24859.77 4101.91 o -12 24 0 5057.96 5896.38 6563.41 o -9 24 0 4087.75 6552.54 6699.36 o -8 24 0 10784.25 11283.42 12104.52 o -7 24 0 71783.34 58062.91 9740.90 o -6 24 0 86248.93 82186.78 14062.13 o -4 24 0 27580.52 29141.13 4950.20 o -3 24 0 369397.66 373039.75 25410.80 o 0 24 0 40647.69 45383.83 5130.41 o -24 25 0 172084.98 172229.34 18241.98 o -22 25 0 88742.96 88356.86 14654.85 o -21 25 0 105773.83 84028.38 14508.03 o -20 25 0 2432.70 10948.09 12088.21 o -19 25 0 39157.85 47776.43 7908.36 o -18 25 0 97524.28 114179.11 14625.85 o -17 25 0 312905.28 341877.56 23569.20 o -15 25 0 179747.56 160086.77 16259.00 o -14 25 0 64022.33 74059.09 9992.85 o -12 25 0 5259.79 7167.01 3931.52 o -11 25 0 2243.53 11995.77 12229.59 o -8 25 0 80064.88 79768.77 10194.05 o -7 25 0 169007.91 156628.33 16353.25 o -6 25 0 69656.20 59746.82 8153.06 o -5 25 0 132392.97 106305.19 11397.61 o -4 25 0 48481.11 47132.96 8091.43 o -3 25 0 20461.10 12024.77 13643.42 o -2 25 0 128444.20 109152.78 15992.54 o -1 25 0 56827.60 64095.24 10485.87 o 0 25 0 25374.26 25615.62 4642.06 o -23 26 0 40212.58 49442.21 8575.40 o -22 26 0 908987.25 1029357.63 56884.73 o -21 26 0 52802.52 80767.52 13627.11 o -20 26 0 65407.31 61854.88 10277.43 o -19 26 0 260246.16 261809.72 20708.92 o -18 26 0 13120.42 15144.25 4130.91 o -16 26 0 40698.40 39039.72 6697.55 o -11 26 0 3766.94 7750.67 3984.09 o -10 26 0 366816.94 355651.50 24390.31 o -9 26 0 68714.45 105543.91 14274.20 o -7 26 0 64901.97 67107.78 10375.31 o -5 26 0 77726.39 62875.37 8722.22 o -4 26 0 116493.05 91940.37 14480.84 o -2 26 0 2255.98 11299.73 13416.84 o 0 26 0 212591.83 221029.42 14441.66 o -26 27 0 81703.85 92705.28 11729.32 o -25 27 0 7805.82 11798.19 15100.75 o -22 27 0 41173.69 41194.89 6621.42 o -20 27 0 152880.09 133376.33 17228.74 o -19 27 0 158855.31 174292.08 17562.25 o -17 27 0 255075.39 242878.94 20542.16 o -16 27 0 86348.76 77356.20 10558.38 o -15 27 0 15637.29 18571.87 4219.73 o -14 27 0 19719.42 25896.57 4370.17 o -13 27 0 40792.63 43576.65 6907.81 o -12 27 0 77352.55 80981.40 10337.24 o -11 27 0 33283.84 49228.32 7962.74 o -10 27 0 49520.15 12075.52 14150.95 o -9 27 0 51991.38 56688.97 8482.95 o -8 27 0 97168.14 88641.44 14526.15 o -7 27 0 79799.91 62413.15 10705.20 o -5 27 0 11280.69 9737.27 9898.59 o -2 27 0 7974.37 7382.71 8366.95 o -1 27 0 13264.92 12635.61 4663.81 o 0 27 0 41215.26 75833.97 23803.02 o -26 28 0 3391.31 15077.18 4640.25 o -24 28 0 20055.65 31075.16 4890.39 o -23 28 0 38518.20 51445.13 8414.08 o -22 28 0 46041.79 45608.57 7018.38 o -21 28 0 89184.98 108989.65 16084.99 o -18 28 0 52866.22 40480.73 6630.48 o -17 28 0 1146115.38 1124683.88 61708.05 o -14 28 0 92895.43 88893.39 14355.77 o -11 28 0 76109.04 66794.20 10895.52 o -8 28 0 24486.76 33360.85 5537.48 o -7 28 0 58675.02 43413.51 7462.46 o -6 28 0 73643.45 89984.56 15265.69 o -4 28 0 51661.63 43360.95 7116.26 o -3 28 0 21717.96 38151.54 6041.39 o -2 28 0 104062.48 144425.91 17391.87 o -1 28 0 34663.11 43072.75 7355.52 o 0 28 0 24809.54 25934.57 3601.38 o -27 29 0 63689.06 72373.38 12015.71 o -25 29 0 156166.34 156126.25 18653.44 o -24 29 0 3021.64 11874.32 14560.59 o -23 29 0 140514.28 134962.36 18624.44 o -22 29 0 141291.25 146624.59 19342.22 o -21 29 0 1579397.13 1639026.38 87225.80 o -15 29 0 42436.69 31499.31 5312.72 o -14 29 0 66153.41 72520.20 11107.59 o -11 29 0 153463.83 175113.20 18104.22 o -9 29 0 214025.42 124844.44 18064.34 o -7 29 0 76730.05 102273.98 16955.03 o -6 29 0 44235.36 45798.89 7226.82 o -5 29 0 18203.55 28127.88 4981.02 o -4 29 0 39284.85 38048.23 6530.79 o -2 29 0 25341.96 12343.79 16211.87 o -1 29 0 216719.77 200788.63 21774.73 o -29 30 0 16552.39 16616.08 5283.72 o -26 30 0 1713.56 8531.89 4910.33 o -24 30 0 272324.44 240566.06 22492.52 o -23 30 0 778411.44 772949.38 45586.82 o -22 30 0 153044.97 102438.93 14558.78 o -21 30 0 657576.00 647595.63 39521.87 o -20 30 0 402847.31 398459.59 28281.95 o -18 30 0 120522.45 147679.53 17631.13 o -16 30 0 41017.79 32015.90 5412.42 o -15 30 0 303850.63 265895.31 22369.26 o -13 30 0 96386.34 74115.28 9731.83 o -10 30 0 31070.40 39226.41 6373.09 o -9 30 0 303913.63 313218.59 24975.77 o -7 30 0 932459.31 1038841.06 58452.63 o -6 30 0 208851.22 184266.81 20335.53 o -3 30 0 160933.22 180598.09 20846.68 o -2 30 0 9535.14 13570.92 16637.83 o -1 30 0 59256.22 78137.43 13433.16 o 0 30 0 128043.46 117662.92 13406.93 o -30 31 0 20682.54 14147.32 16630.58 o -28 31 0 35795.96 28878.30 5541.11 o -27 31 0 24515.99 30727.15 5479.48 o -26 31 0 79857.30 77631.72 10817.58 o -24 31 0 635.34 12273.09 15900.10 o -23 31 0 106736.27 103412.29 13402.34 o -22 31 0 602029.25 585338.38 38039.16 o -21 31 0 206633.66 148194.31 20357.28 o -20 31 0 146991.80 149425.06 18687.88 o -19 31 0 2393.41 10068.98 10085.29 o -18 31 0 32559.50 19757.31 4739.94 o -16 31 0 4171.38 12969.13 14127.38 o -15 31 0 107498.50 90180.33 12380.04 o -14 31 0 145818.17 123996.15 17912.08 o -13 31 0 33298.46 41742.29 7141.63 o -11 31 0 18693.81 26686.87 4901.26 o -10 31 0 37107.77 54696.93 8682.34 o -9 31 0 729143.38 664545.19 41515.72 o -8 31 0 25770838.00 26377276.001323558.38 o -7 31 0 954827.81 1115990.63 62878.99 o -5 31 0 89468.33 77417.83 12958.26 o -2 31 0 41224.52 36833.79 5959.82 o -1 31 0 20031.05 12588.49 5354.41 o 0 31 0 115501.80 147891.97 14623.13 o -26 32 0 52218.62 46697.94 8008.05 o -25 32 0 152657.97 186367.63 20297.46 o -23 32 0 406402.13 327329.66 29065.00 o -22 32 0 142626.03 167273.72 20018.32 o -20 32 0 54578.37 58800.65 9639.39 o -19 32 0 40187.07 46587.37 7330.14 o -16 32 0 18444.93 24252.55 4962.89 o -14 32 0 18196.41 10500.38 4999.14 o -13 32 0 56186.19 57992.24 9900.41 o -12 32 0 44469.55 36928.04 6345.90 o -10 32 0 280989.09 303394.34 24662.20 o -9 32 0 133757.70 144184.86 20014.70 o -7 32 0 199869.95 169831.28 21412.21 o -6 32 0 86135.75 141697.97 18945.26 o -5 32 0 51395.32 65309.69 10384.37 o -1 32 0 60393.36 53683.69 8626.15 o 0 32 0 819183.25 828172.25 35442.81 o -32 33 0 322354.06 306566.38 27431.84 o -27 33 0 54760.19 50259.69 8187.50 o -26 33 0 5957.79 15062.68 16046.92 o -25 33 0 43297.64 45911.27 7882.98 o -24 33 0 876873.13 945505.00 54651.62 o -23 33 0 46503.05 33616.43 5876.44 o -18 33 0 273.02 9394.69 11031.47 o -15 33 0 182488.56 203433.20 21116.76 o -14 33 0 63783.14 91238.88 12753.43 o -13 33 0 122289.02 140106.52 18591.81 o -11 33 0 65050.78 67272.73 9572.33 o -10 33 0 166599.98 109828.88 14596.84 o -9 33 0 270034.34 208387.05 23277.37 o -7 33 0 390.56 9380.19 9766.27 o -6 33 0 96222.84 130062.90 19811.69 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