# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_2239116 _cell_angle_alpha 65.611 _cell_angle_beta 85.525 _cell_angle_gamma 76.730 _cell_length_a 10.25000 _cell_length_b 13.4420 _cell_length_c 14.6670 _exptl_crystal_F_000 662.00 _reflns_d_resolution_high 0.7709 _cod_data_source_file su2665Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' I P -1 R = 0.07 ' _shelx_refln_list_code 4 _shelx_f_calc_maximum 163.88 _shelx_f_squared_multiplier 0.010 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz x,y,z -x,-y,-z 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 _refln_sint/lambda 2 0 0 78592.51 103278.42 15462.87 o 0.10026 3 0 0 848161.63 962304.69 19926.93 o 0.15038 4 0 0 763175.88 735542.31 18027.31 o 0.20051 5 0 0 105172.39 91824.00 3068.91 o 0.25064 6 0 0 19325.78 20889.93 1503.66 o 0.30077 7 0 0 21925.14 21302.51 8339.55 o 0.35089 8 0 0 18311.89 16951.87 2058.98 o 0.40102 9 0 0 48672.48 67930.66 4558.89 o 0.45115 10 0 0 2666.81 3015.14 2222.25 o 0.50128 11 0 0 338.32 8471.53 6952.23 o 0.55140 -11 1 0 374.40 1772.52 2253.54 o 0.56198 -10 1 0 6373.50 3149.08 3476.60 o 0.51200 -9 1 0 479.29 2529.24 1823.36 o 0.46205 -8 1 0 85784.44 79514.13 6515.21 o 0.41214 -7 1 0 36814.89 31330.50 2599.63 o 0.36230 -6 1 0 662.60 574.87 1344.30 o 0.31254 -5 1 0 23567.82 25525.08 3115.84 o 0.26292 -4 1 0 199414.97 228903.48 3438.48 o 0.21355 -3 1 0 896874.13 952775.31 30774.20 o 0.16462 -2 1 0 2886.05 2710.11 1581.87 o 0.11673 0 1 0 231452.39 161580.94 380.31 o 0.04184 2 1 0 1289267.38 1403780.75 26743.26 o 0.09989 3 1 0 112335.33 110263.89 3546.02 o 0.14707 4 1 0 1925736.88 2032179.75 33280.96 o 0.19573 5 1 0 159409.97 160855.53 4729.98 o 0.24497 6 1 0 290041.63 288815.28 5871.90 o 0.29452 7 1 0 73932.93 73309.81 15823.63 o 0.34423 8 1 0 115331.01 118759.86 3950.78 o 0.39405 9 1 0 93560.25 94589.83 6154.45 o 0.44394 10 1 0 12128.06 17704.68 3115.84 o 0.49388 11 1 0 7095.66 3217.52 3039.58 o 0.54385 12 1 0 61043.08 55907.24 13411.71 o 0.59385 -11 2 0 185903.94 191335.45 11986.27 o 0.57542 -10 2 0 10735.90 16071.96 2745.31 o 0.52585 -9 2 0 137959.25 129513.28 8567.35 o 0.47639 -8 2 0 39055.63 24696.01 2333.70 o 0.42709 -7 2 0 19499.36 61563.08 18919.92 o 0.37801 -6 2 0 6589.59 13755.86 2887.07 o 0.32925 -5 2 0 100549.17 98813.39 4190.31 o 0.28096 -4 2 0 36570.45 46357.33 1595.56 o 0.23345 -3 2 0 5134.58 5994.11 1074.46 o 0.18732 -2 2 0 385097.16 315281.88 12005.82 o 0.14388 -1 2 0 441827.63 551581.44 15025.85 o 0.10648 0 2 0 22243.03 41756.41 2715.97 o 0.08368 1 2 0 71836.84 60051.59 2868.49 o 0.08771 2 2 0 235378.73 183159.17 4938.22 o 0.11579 3 2 0 78832.11 61924.81 1249.47 o 0.15540 4 2 0 33694.04 39455.94 1994.45 o 0.19979 5 2 0 420159.97 412911.28 19832.09 o 0.24639 6 2 0 4035.93 6441.89 1386.34 o 0.29415 7 2 0 120.13 1542.77 1386.34 o 0.34259 8 2 0 21453.42 23376.15 2052.14 o 0.39145 9 2 0 110815.64 97296.02 3868.65 o 0.44060 10 2 0 50387.77 49895.53 4031.92 o 0.48995 11 2 0 11212.23 5432.93 3039.58 o 0.53944 12 2 0 3632.27 4597.02 2279.93 o 0.58904 -11 3 0 40588.98 38029.51 8206.58 o 0.59151 -10 3 0 134535.03 125653.43 22111.04 o 0.54257 -9 3 0 23003.07 24429.11 3087.49 o 0.49387 -8 3 0 148472.92 155405.00 5858.21 o 0.44548 -7 3 0 340582.34 299412.28 8541.93 o 0.39753 -6 3 0 53829.17 43613.00 6021.49 o 0.35018 -5 3 0 15407.94 17893.37 2243.76 o 0.30373 -4 3 0 2437.64 1538.86 977.67 o 0.25865 -3 3 0 166820.75 143671.94 11473.97 o 0.21581 -2 3 0 48498.84 51022.78 1709.95 o 0.17685 -1 3 0 119471.40 104798.70 1732.44 o 0.14493 0 3 0 89425.63 128790.78 3551.88 o 0.12552 1 3 0 226799.73 251030.17 2809.83 o 0.12464 2 3 0 94716.16 128094.69 3152.99 o 0.14261 3 3 0 75590.62 57042.32 1271.95 o 0.17369 4 3 0 920.90 2526.31 537.72 o 0.21218 5 3 0 10658.06 13933.79 2906.62 o 0.25476 6 3 0 72234.33 76777.62 2117.64 o 0.29968 7 3 0 17636.61 11964.76 1728.53 o 0.34603 8 3 0 56428.34 60429.95 5489.63 o 0.39331 9 3 0 2154.83 4475.79 4502.18 o 0.44122 10 3 0 20586.47 17123.94 2450.05 o 0.48958 11 3 0 42950.36 38899.64 3159.84 o 0.53826 12 3 0 446.91 38.13 2659.27 o 0.58718 -10 4 0 6574.25 493.72 2279.93 o 0.56192 -9 4 0 544.03 5958.92 7294.42 o 0.51416 -8 4 0 2162.05 2412.90 2906.62 o 0.46691 -7 4 0 131552.19 132030.78 12404.71 o 0.42031 -6 4 0 109507.12 96842.39 6040.06 o 0.37463 -5 4 0 58261.77 58189.13 5509.19 o 0.33025 -4 4 0 166405.95 156925.25 5831.82 o 0.28775 -3 4 0 92213.33 84057.38 5090.74 o 0.24812 -2 4 0 100392.76 106953.49 2472.53 o 0.21297 -1 4 0 175362.19 155122.45 8414.83 o 0.18485 0 4 0 72485.47 61374.38 2127.42 o 0.16737 1 4 0 130338.55 112718.82 2297.53 o 0.16394 2 4 0 772486.88 812167.38 10619.48 o 0.17541 3 4 0 90834.94 79019.42 1678.66 o 0.19922 4 4 0 211973.73 205068.80 7294.42 o 0.23158 5 4 0 604495.13 570325.38 7601.41 o 0.26944 6 4 0 21743.74 25088.06 4254.83 o 0.31079 7 4 0 9589.28 6896.50 1225.02 o 0.35442 8 4 0 47222.23 53853.15 2321.97 o 0.39957 9 4 0 53166.83 50037.29 2888.05 o 0.44579 10 4 0 43098.86 28232.25 2944.75 o 0.49277 11 4 0 9870.76 8015.94 3077.71 o 0.54032 12 4 0 307.44 38.13 3457.05 o 0.58830 -10 5 0 14506.19 20753.06 18160.27 o 0.58363 -9 5 0 1880.63 1870.29 1753.94 o 0.53696 -8 5 0 25865.83 25767.54 8168.46 o 0.49097 -7 5 0 60494.23 70159.76 12670.64 o 0.44587 -6 5 0 38449.70 44549.61 18464.33 o 0.40197 -5 5 0 4621.96 7203.49 8396.25 o 0.35969 -4 5 0 135271.91 121382.96 16526.58 o 0.31969 -3 5 0 235291.83 223955.50 20933.93 o 0.28294 -2 5 0 5171.14 4407.35 1001.14 o 0.25087 -1 5 0 95008.11 117443.91 2949.64 o 0.22547 0 5 0 40019.39 33432.50 2659.27 o 0.20921 1 5 0 149292.22 135011.72 8035.49 o 0.20426 2 5 0 237488.77 227834.89 3367.10 o 0.21143 3 5 0 167789.42 188639.03 6306.97 o 0.22958 4 5 0 4111.97 4494.36 550.43 o 0.25640 5 5 0 184164.09 194034.80 3100.20 o 0.28948 6 5 0 840308.00 823724.50 28075.83 o 0.32692 7 5 0 147076.53 139026.03 3464.87 o 0.36741 8 5 0 76827.41 81554.52 10295.87 o 0.41003 9 5 0 229142.55 221011.72 5908.08 o 0.45418 10 5 0 41197.97 33807.92 3092.38 o 0.49946 11 5 0 1774.13 3837.37 1899.62 o 0.54560 12 5 0 21251.74 26556.53 3837.37 o 0.59238 -9 6 0 2061.23 17514.03 7978.79 o 0.56195 -8 6 0 63591.52 65877.55 4270.47 o 0.51730 -7 6 0 119194.20 151745.56 8155.75 o 0.47375 -6 6 0 104593.51 141556.27 21351.39 o 0.43163 -5 6 0 21693.81 30299.06 11473.97 o 0.39140 -4 6 0 107633.80 106436.29 4274.39 o 0.35371 -3 6 0 127870.75 135544.55 3235.12 o 0.31945 -2 6 0 87138.69 64213.54 2231.05 o 0.28985 -1 6 0 33618.36 35162.98 1196.67 o 0.26647 0 6 0 24706.96 29785.78 2298.51 o 0.25105 1 6 0 39811.69 48595.23 5983.36 o 0.24509 2 6 0 105254.10 98717.57 9137.33 o 0.24927 3 6 0 287518.25 264535.78 5824.00 o 0.26312 4 6 0 132510.09 127972.48 3586.10 o 0.28522 5 6 0 160639.92 164004.61 6819.27 o 0.31384 6 6 0 97970.73 103636.24 2507.73 o 0.34737 7 6 0 51355.71 58777.69 3418.92 o 0.38453 8 6 0 5320.47 6540.63 1899.62 o 0.42437 9 6 0 127347.61 132946.88 4892.27 o 0.46619 10 6 0 265938.56 300404.63 10903.98 o 0.50952 11 6 0 9995.14 12537.67 3001.46 o 0.55399 -9 7 0 78110.47 91015.47 11131.78 o 0.58886 -8 7 0 28759.99 27924.29 7902.53 o 0.54558 -7 7 0 43926.37 41201.08 5347.87 o 0.50357 -6 7 0 241586.02 227845.66 13354.03 o 0.46318 -5 7 0 101850.99 88453.96 4205.95 o 0.42486 -4 7 0 15566.87 19941.59 5604.02 o 0.38925 -3 7 0 240115.19 204107.77 22548.07 o 0.35713 -2 7 0 469843.03 468888.91 32179.12 o 0.32954 -1 7 0 3474.25 4938.22 2412.90 o 0.30770 0 7 0 15335.17 15211.61 2431.47 o 0.29289 1 7 0 107610.46 100942.76 2381.61 o 0.28621 2 7 0 146280.81 150367.05 2692.51 o 0.28822 3 7 0 55053.42 48137.68 2982.88 o 0.29876 4 7 0 508.08 2482.31 4331.09 o 0.31696 5 7 0 41140.59 42779.05 4862.94 o 0.34161 6 7 0 28390.76 24975.63 7750.01 o 0.37143 7 7 0 85749.42 93484.08 2014.01 o 0.40527 8 7 0 24444.05 20881.13 1213.29 o 0.44221 9 7 0 280.44 1134.10 930.74 o 0.48155 10 7 0 25926.50 38600.48 3381.77 o 0.52273 11 7 0 77514.98 90156.09 5964.78 o 0.56536 -8 8 0 48244.79 58123.62 7769.56 o 0.57550 -7 8 0 16422.07 10909.85 8396.25 o 0.53500 -6 8 0 92336.84 130170.27 6995.25 o 0.49625 -5 8 0 129205.73 107758.11 5465.19 o 0.45971 -4 8 0 23233.54 27134.33 9840.28 o 0.42594 -3 8 0 344.54 1583.83 4558.89 o 0.39565 -2 8 0 186319.42 168615.31 13506.55 o 0.36970 -1 8 0 247517.23 217522.44 5355.69 o 0.34907 0 8 0 53164.75 38418.63 1269.02 o 0.33473 1 8 0 21791.12 19667.84 2545.86 o 0.32751 2 8 0 2127.40 4399.53 679.48 o 0.32789 3 8 0 61883.50 53216.68 5698.85 o 0.33583 4 8 0 629.51 2383.57 3001.46 o 0.35082 5 8 0 70429.37 78226.52 4635.15 o 0.37202 6 8 0 56167.38 67854.40 4254.83 o 0.39843 7 8 0 324103.34 348617.56 17590.29 o 0.42909 8 8 0 3369.09 17648.95 7048.04 o 0.46316 9 8 0 38572.65 37536.77 2393.34 o 0.49994 10 8 0 121333.16 117700.06 5547.32 o 0.53888 11 8 0 7515.18 6484.90 3780.66 o 0.57954 -7 9 0 5075.95 9958.57 3619.34 o 0.56777 -6 9 0 622.80 5471.06 5698.85 o 0.53056 -5 9 0 104104.71 110163.19 8662.18 o 0.49563 -4 9 0 48266.75 45272.11 16089.56 o 0.46350 -3 9 0 9457.31 11939.34 3457.05 o 0.43478 -2 9 0 26376.03 36816.22 2659.27 o 0.41020 -1 9 0 53365.93 57539.96 3136.37 o 0.39054 0 9 0 113679.56 112338.52 2546.84 o 0.37657 1 9 0 32620.84 36992.20 1975.88 o 0.36894 2 9 0 191121.28 189601.05 5090.74 o 0.36803 3 9 0 81714.08 83220.48 6686.30 o 0.37391 4 9 0 8878.11 7844.85 2925.20 o 0.38626 5 9 0 987.47 5077.05 2391.39 o 0.40448 6 9 0 34838.86 37573.92 3381.77 o 0.42783 7 9 0 96627.53 104174.94 5356.67 o 0.45552 8 9 0 7938.35 3684.85 1861.49 o 0.48682 9 9 0 4423.61 19451.78 5660.73 o 0.52106 10 9 0 74714.77 55202.34 7332.55 o 0.55771 -6 10 0 66148.33 70715.07 6291.32 o 0.56589 -5 10 0 17055.30 31019.60 10732.89 o 0.53242 -4 10 0 14389.80 28118.84 16013.30 o 0.50174 -3 10 0 8015.62 3878.43 2928.13 o 0.47438 -2 10 0 200497.22 179268.03 10714.32 o 0.45095 -1 10 0 121364.56 110555.23 6382.25 o 0.43209 0 10 0 5202.11 6012.69 1566.23 o 0.41841 1 10 0 79500.65 89021.02 2485.24 o 0.41045 2 10 0 54332.57 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o 0.57969 0 14 0 610.96 4673.28 3457.05 o 0.58578 1 14 0 11799.98 4711.40 2621.14 o 0.57696 2 14 0 4988.73 11778.02 2241.80 o 0.57242 3 14 0 13743.17 25150.63 7560.34 o 0.57225 4 14 0 8736.30 7902.53 6496.64 o 0.57645 -4 -14 1 29373.38 45097.11 8738.44 o 0.59268 -3 -14 1 6591.27 38.13 6838.82 o 0.58865 -2 -14 1 81.45 1367.76 1899.62 o 0.58888 -1 -14 1 5084.74 114.39 6420.38 o 0.59336 -7 -13 1 23286.00 19147.72 2659.27 o 0.59458 -6 -13 1 12436.77 17786.80 9516.67 o 0.57687 -5 -13 1 48024.75 45096.14 8928.11 o 0.56308 -4 -13 1 10757.07 10973.40 7465.51 o 0.55350 -3 -13 1 2694.19 3495.18 1519.30 o 0.54836 -2 -13 1 12344.91 2963.33 2279.93 o 0.54777 -1 -13 1 21120.89 18615.87 3039.58 o 0.55176 0 -13 1 1504.26 76.26 5660.73 o 0.56022 1 -13 1 14058.11 36434.93 5052.61 o 0.57296 2 -13 1 49003.77 73781.05 10865.85 o 0.58970 -8 -12 1 48634.76 55848.58 6192.58 o 0.58442 -7 -12 1 36367.31 46882.34 4635.15 o 0.56113 -6 -12 1 35365.41 26100.93 4103.29 o 0.54148 -5 -12 1 34255.39 41375.11 4551.07 o 0.52590 -4 -12 1 146709.02 127116.03 12157.36 o 0.51475 -3 -12 1 93472.69 87371.69 5150.38 o 0.50832 -2 -12 1 66.16 3804.12 3457.05 o 0.50679 -1 -12 1 44806.35 45248.65 3913.62 o 0.51021 0 -12 1 32461.79 26270.06 3080.65 o 0.51847 1 -12 1 5631.22 11859.17 4065.16 o 0.53135 2 -12 1 62054.60 56881.98 4389.75 o 0.54852 3 -12 1 2673.19 6449.71 2552.70 o 0.56961 4 -12 1 8483.67 16361.35 13240.62 o 0.59418 -9 -11 1 3779.45 10447.41 3418.92 o 0.58302 -8 -11 1 8371.56 5015.46 2241.80 o 0.55434 -7 -11 1 93709.89 99957.25 5888.52 o 0.52887 -6 -11 1 17687.00 31533.86 3837.37 o 0.50708 -5 -11 1 992.29 1144.85 2001.30 o 0.48948 -4 -11 1 88546.16 80641.39 9669.18 o 0.47652 -3 -11 1 171385.52 150373.89 4312.51 o 0.46860 -2 -11 1 53904.86 55372.45 9669.18 o 0.46596 -1 -11 1 25116.56 40654.57 7484.08 o 0.46870 0 -11 1 131207.30 163063.09 6287.41 o 0.47672 1 -11 1 55542.56 57627.94 3804.12 o 0.48977 2 -11 1 20272.21 16723.09 6838.82 o 0.50746 3 -11 1 49938.15 42039.92 8263.29 o 0.52932 4 -11 1 47367.63 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