# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_I _shelx_title ' shelxl P -1 R = 0.03 ' _shelx_refln_list_code 4 _shelx_F_calc_maximum 104.80 _exptl_crystal_F_000 260.00 _reflns_d_resolution_high 0.7696 loop_ _symmetry_equiv_pos_as_xyz x,y,z -x,-y,-z _cell_length_a 5.76100 _cell_length_b 6.8430 _cell_length_c 14.1940 _cell_angle_alpha 99.264 _cell_angle_beta 99.666 _cell_angle_gamma 104.277 _shelx_F_squared_multiplier 0.010 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 1 0 0 996175.19 996175.19 9980.86 o 0.09174 2 0 0 2704.14 2704.14 520.01 o 0.18349 3 0 0 620.87 620.87 249.17 o 0.27523 4 0 0 2768.63 2768.63 526.18 o 0.36697 5 0 0 10221.60 10221.60 1011.02 o 0.45872 6 0 0 13157.54 13157.54 1147.06 o 0.55046 7 0 0 20442.57 20442.57 1429.78 o 0.64221 8 0 0 6714.26 6714.26 819.41 o 0.73395 -8 1 0 2711.78 2711.78 520.75 o 0.71609 -7 1 0 491.95 491.95 221.80 o 0.62491 -6 1 0 2960.43 2960.43 544.10 o 0.53392 -5 1 0 143.07 143.07 119.61 o 0.44325 -4 1 0 34999.59 34999.59 1870.82 o 0.35312 -3 1 0 136602.77 136602.77 3695.98 o 0.26412 -2 1 0 39857.80 39857.80 1996.44 o 0.17792 -1 1 0 5102.87 5102.87 714.34 o 0.10192 0 1 0 93547.13 93547.13 3058.55 o 0.07715 1 1 0 367677.06 367677.06 6063.64 o 0.13546 2 1 0 113715.49 113715.49 3372.17 o 0.21813 3 1 0 46936.49 46936.49 2166.48 o 0.30602 4 1 0 14322.01 14322.01 1196.75 o 0.39566 5 1 0 2105.19 2105.19 458.82 o 0.48609 6 1 0 362.40 362.40 190.37 o 0.57693 7 1 0 805.83 805.83 283.87 o 0.66802 8 1 0 20254.08 20254.08 1423.17 o 0.75926 -8 2 0 7106.56 7106.56 843.00 o 0.70625 -7 2 0 14242.97 14242.97 1193.44 o 0.61684 -6 2 0 13760.73 13760.73 1173.06 o 0.52824 -5 2 0 13135.59 13135.59 1146.11 o 0.44093 -4 2 0 110.85 110.85 105.28 o 0.35585 -3 2 0 127426.44 127426.44 3569.68 o 0.27508 -2 2 0 105763.58 105763.58 3252.13 o 0.20384 -1 2 0 60996.88 60996.88 2469.75 o 0.15576 0 2 0 25734.22 25734.22 1604.19 o 0.15429 1 2 0 27671.95 27671.95 1663.49 o 0.20046 2 2 0 23478.76 23478.76 1532.28 o 0.27092 3 2 0 19690.27 19690.27 1403.22 o 0.35135 4 2 0 25286.21 25286.21 1590.16 o 0.43626 5 2 0 26269.83 26269.83 1620.80 o 0.52349 6 2 0 4225.71 4225.71 650.05 o 0.61204 7 2 0 236.76 236.76 153.87 o 0.70141 8 2 0 1423.66 1423.66 377.31 o 0.79132 -8 3 0 1204.14 1204.14 347.01 o 0.70477 -7 3 0 13156.82 13156.82 1147.03 o 0.61837 -6 3 0 46190.87 46190.87 2149.21 o 0.53377 -5 3 0 25295.71 25295.71 1590.46 o 0.45196 -4 3 0 34247.91 34247.91 1850.62 o 0.37478 -3 3 0 42696.41 42696.41 2066.31 o 0.30575 -2 3 0 46946.00 46946.00 2166.70 o 0.25168 -1 3 0 139674.52 139674.52 3737.31 o 0.22369 0 3 0 88588.01 88588.01 2976.37 o 0.23144 1 3 0 206907.95 206907.95 4548.71 o 0.27189 2 3 0 139643.59 139643.59 3736.89 o 0.33335 3 3 0 73992.11 73992.11 2720.15 o 0.40638 4 3 0 38716.01 38716.01 1967.64 o 0.48581 5 3 0 1779.57 1779.57 421.85 o 0.56895 6 3 0 20146.28 20146.28 1419.38 o 0.65440 7 3 0 3788.08 3788.08 615.47 o 0.74135 8 3 0 1389.97 1389.97 372.82 o 0.82933 -8 4 0 3732.62 3732.62 610.95 o 0.71169 -7 4 0 252.13 252.13 158.79 o 0.62943 -6 4 0 14148.20 14148.20 1189.46 o 0.55017 -5 4 0 40755.05 40755.05 2018.79 o 0.47542 -4 4 0 12239.19 12239.19 1106.31 o 0.40767 -3 4 0 35391.05 35391.05 1881.25 o 0.35100 -2 4 0 150225.75 150225.75 3875.90 o 0.31152 -1 4 0 16799.54 16799.54 1296.13 o 0.29617 0 4 0 6461.81 6461.81 803.85 o 0.30859 1 4 0 35951.19 35951.19 1896.08 o 0.34579 2 4 0 71264.15 71264.15 2669.53 o 0.40093 3 4 0 21531.46 21531.46 1467.36 o 0.46771 4 4 0 10527.38 10527.38 1026.03 o 0.54185 5 4 0 16455.73 16455.73 1282.80 o 0.62070 6 4 0 1138.05 1138.05 337.35 o 0.70270 7 4 0 1037.85 1037.85 322.16 o 0.78685 8 4 0 1349.61 1349.61 367.37 o 0.87253 -8 5 0 15181.23 15181.23 1232.12 o 0.72679 -7 5 0 13276.87 13276.87 1152.25 o 0.64952 -6 5 0 17974.53 17974.53 1340.69 o 0.57651 -5 5 0 3315.16 3315.16 575.77 o 0.50959 -4 5 0 255.83 255.83 159.95 o 0.45148 -3 5 0 299.23 299.23 172.98 o 0.40599 -2 5 0 70264.08 70264.08 2650.74 o 0.37769 -1 5 0 161340.48 161340.48 4016.72 o 0.37054 0 5 0 29758.14 29758.14 1725.05 o 0.38574 1 5 0 144.14 144.14 120.06 o 0.42085 2 5 0 15203.77 15203.77 1233.04 o 0.47146 3 5 0 47647.12 47647.12 2182.82 o 0.53316 4 5 0 12277.87 12277.87 1108.06 o 0.60257 5 5 0 2150.82 2150.82 463.77 o 0.67731 6 5 0 7729.06 7729.06 879.15 o 0.75580 7 5 0 4754.58 4754.58 689.53 o 0.83700 8 5 0 247.87 247.87 157.44 o 0.92017 -8 6 0 490.53 490.53 221.48 o 0.74956 -7 6 0 1622.46 1622.46 402.80 o 0.67785 -6 6 0 372.22 372.22 192.93 o 0.61151 -5 6 0 45804.02 45804.02 2140.19 o 0.55249 -4 6 0 70457.00 70457.00 2654.37 o 0.50337 -3 6 0 10801.10 10801.10 1039.28 o 0.46728 -2 6 0 408.27 408.27 202.06 o 0.44738 -1 6 0 17691.30 17691.30 1330.09 o 0.44586 0 6 0 43586.48 43586.48 2087.74 o 0.46288 1 6 0 33355.77 33355.77 1826.36 o 0.49655 2 6 0 39061.59 39061.59 1976.40 o 0.54378 3 6 0 9646.84 9646.84 982.18 o 0.60139 4 6 0 89.71 89.71 94.71 o 0.66669 5 6 0 2256.25 2256.25 475.00 o 0.73764 6 6 0 191.89 191.89 138.52 o 0.81277 7 6 0 3457.86 3457.86 588.04 o 0.89101 8 6 0 2511.64 2511.64 501.16 o 0.97162 -8 7 0 5526.17 5526.17 743.38 o 0.77934 -7 7 0 4529.54 4529.54 673.02 o 0.71343 -6 7 0 5488.65 5488.65 740.85 o 0.65378 -5 7 0 301.42 301.42 173.61 o 0.60226 -4 7 0 40835.98 40835.98 2020.79 o 0.56109 -3 7 0 52806.46 52806.46 2297.97 o 0.53271 -2 7 0 42767.79 42767.79 2068.04 o 0.51919 -1 7 0 24082.44 24082.44 1551.85 o 0.52171 0 7 0 657.69 657.69 256.46 o 0.54003 1 7 0 1704.49 1704.49 412.86 o 0.57264 2 7 0 1330.80 1330.80 364.80 o 0.61728 3 7 0 4652.69 4652.69 682.11 o 0.67156 4 7 0 20757.35 20757.35 1440.74 o 0.73333 5 7 0 6953.50 6953.50 833.88 o 0.80087 6 7 0 372.72 372.72 193.06 o 0.87284 7 7 0 210.36 210.36 145.04 o 0.94823 8 7 0 370.60 370.60 192.51 o 1.02629 -8 8 0 8303.82 8303.82 911.25 o 0.81535 -7 8 0 22388.49 22388.49 1496.28 o 0.75524 -6 8 0 8366.04 8366.04 914.66 o 0.70201 -5 8 0 10222.25 10222.25 1011.05 o 0.65733 -4 8 0 9300.67 9300.67 964.40 o 0.62304 -3 8 0 2453.76 2453.76 495.35 o 0.60092 -2 8 0 17384.90 17384.90 1318.52 o 0.59235 -1 8 0 23312.37 23312.37 1526.84 o 0.59789 0 8 0 20417.53 20417.53 1428.90 o 0.61718 1 8 0 6756.99 6756.99 822.01 o 0.64898 2 8 0 7048.53 7048.53 839.56 o 0.69157 3 8 0 1339.07 1339.07 365.93 o 0.74311 4 8 0 9434.68 9434.68 971.32 o 0.80186 5 8 0 14686.12 14686.12 1211.86 o 0.86636 6 8 0 5915.87 5915.87 769.15 o 0.93542 7 8 0 3310.90 3310.90 575.40 o 1.00811 8 8 0 709.45 709.45 266.35 o 1.08369 -8 9 0 791.29 791.29 281.30 o 0.85681 -7 9 0 1120.52 1120.52 334.74 o 0.80231 -6 9 0 4165.58 4165.58 645.41 o 0.75505 -5 9 0 1829.17 1829.17 427.69 o 0.71649 -4 9 0 3125.91 3125.91 559.10 o 0.68806 -3 9 0 529.29 529.29 230.06 o 0.67108 -2 9 0 26.67 26.67 51.65 o 0.66640 -1 9 0 3231.30 3231.30 568.45 o 0.67429 0 9 0 1388.78 1388.78 372.66 o 0.69432 1 9 0 29152.47 29152.47 1707.41 o 0.72549 2 9 0 15572.10 15572.10 1247.88 o 0.76643 3 9 0 3478.18 3478.18 589.76 o 0.81568 4 9 0 2530.10 2530.10 503.00 o 0.87183 5 9 0 691.65 691.65 262.99 o 0.93363 6 9 0 49.19 49.19 70.14 o 1.00004 7 9 0 1291.31 1291.31 359.35 o 1.07020 8 9 0 1652.09 1652.09 406.46 o 1.14342 -8 -9 1 86.08 86.08 92.78 o 1.13417 -7 -9 1 676.25 676.25 260.05 o 1.06100 -6 -9 1 2355.88 2355.88 485.37 o 0.99092 -5 -9 1 1353.03 1353.03 367.84 o 0.92464 -4 -9 1 1036.73 1036.73 321.98 o 0.86304 -3 -9 1 2964.06 2964.06 544.43 o 0.80718 -2 -9 1 2043.42 2043.42 452.04 o 0.75834 -1 -9 1 1216.38 1216.38 348.77 o 0.71795 0 -9 1 9766.55 9766.55 988.26 o 0.68751 1 -9 1 6394.25 6394.25 799.64 o 0.66836 2 -9 1 6729.58 6729.58 820.34 o 0.66150 3 -9 1 9743.19 9743.19 987.08 o 0.66730 4 -9 1 95.16 95.16 97.55 o 0.68545 5 -9 1 3870.03 3870.03 622.10 o 0.71499 6 -9 1 5564.45 5564.45 745.95 o 0.75460 7 -9 1 9377.54 9377.54 968.38 o 0.80279 8 -9 1 7135.59 7135.59 844.72 o 0.85811 -8 -8 1 799.19 799.19 282.70 o 1.07448 -7 -8 1 146.90 146.90 121.20 o 0.99893 -6 -8 1 499.40 499.40 223.47 o 0.92631 -5 -8 1 196.33 196.33 140.12 o 0.85736 -4 -8 1 3837.84 3837.84 619.50 o 0.79305 -3 -8 1 15447.75 15447.75 1242.89 o 0.73458 -2 -8 1 9570.98 9570.98 978.31 o 0.68347 -1 -8 1 4104.97 4104.97 640.70 o 0.64148 0 -8 1 922.15 922.15 303.67 o 0.61048 1 -8 1 4049.48 4049.48 636.36 o 0.59220 2 -8 1 12758.70 12758.70 1129.54 o 0.58785 3 -8 1 10046.55 10046.55 1002.32 o 0.59771 4 -8 1 5808.07 5808.07 762.11 o 0.62111 5 -8 1 5182.03 5182.03 719.86 o 0.65661 6 -8 1 12087.00 12087.00 1099.41 o 0.70237 7 -8 1 4629.44 4629.44 680.40 o 0.75654 8 -8 1 1309.20 1309.20 361.83 o 0.81744 -8 -7 1 1738.76 1738.76 416.98 o 1.01714 -7 -7 1 2850.85 2850.85 533.93 o 0.93910 -6 -7 1 7191.96 7191.96 848.05 o 0.86376 -5 -7 1 10512.53 10512.53 1025.31 o 0.79189 -4 -7 1 3109.96 3109.96 557.67 o 0.72452 -3 -7 1 3567.78 3567.78 597.31 o 0.66302 -2 -7 1 33187.10 33187.10 1821.73 o 0.60918 -1 -7 1 70063.00 70063.00 2646.94 o 0.56518 0 -7 1 81688.09 81688.09 2858.11 o 0.53348 1 -7 1 32702.42 32702.42 1808.38 o 0.51634 2 -7 1 760.29 760.29 275.73 o 0.51521 3 -7 1 107.90 107.90 103.88 o 0.53021 4 -7 1 1473.75 1473.75 383.89 o 0.56002 5 -7 1 13686.52 13686.52 1169.89 o 0.60246 6 -7 1 11955.58 11955.58 1093.42 o 0.65508 7 -7 1 11069.20 11069.20 1052.10 o 0.71564 8 -7 1 5771.70 5771.70 759.72 o 0.78229 -8 -6 1 1491.87 1491.87 386.25 o 0.96258 -7 -6 1 26.05 26.05 51.04 o 0.88197 -6 -6 1 1431.84 1431.84 378.40 o 0.80375 -5 -6 1 3248.14 3248.14 569.92 o 0.72870 -4 -6 1 7552.58 7552.58 869.06 o 0.65789 -3 -6 1 16247.25 16247.25 1274.65 o 0.59285 -2 -6 1 4672.23 4672.23 683.54 o 0.53568 -1 -6 1 4427.57 4427.57 665.40 o 0.48916 0 -6 1 23395.68 23395.68 1529.56 o 0.45654 1 -6 1 55195.79 55195.79 2349.38 o 0.44092 2 -6 1 59471.12 59471.12 2438.67 o 0.44411 3 -6 1 35258.96 35258.96 1877.74 o 0.46571 4 -6 1 12852.68 12852.68 1133.70 o 0.50336 5 -6 1 610.50 610.50 247.08 o 0.55380 6 -6 1 9812.61 9812.61 990.59 o 0.61388 7 -6 1 6944.49 6944.49 833.34 o 0.68105 8 -6 1 17081.06 17081.06 1306.95 o 0.75343 -8 -5 1 6917.85 6917.85 831.74 o 0.91128 -7 -5 1 6343.03 6343.03 796.43 o 0.82809 -6 -5 1 381.80 381.80 195.40 o 0.74690 -5 -5 1 973.25 973.25 311.97 o 0.66845 -4 -5 1 616.86 616.86 248.37 o 0.59382 -3 -5 1 2161.91 2161.91 464.96 o 0.52465 -2 -5 1 18618.58 18618.58 1364.50 o 0.46338 -1 -5 1 24754.91 24754.91 1573.37 o 0.41355 0 -5 1 4609.99 4609.99 678.97 o 0.37967 1 -5 1 241.52 241.52 155.41 o 0.36622 2 -5 1 37806.48 37806.48 1944.39 o 0.37539 3 -5 1 50442.05 50442.05 2245.93 o 0.40565 4 -5 1 32527.35 32527.35 1803.53 o 0.45280 5 -5 1 33144.99 33144.99 1820.58 o 0.51218 6 -5 1 5773.58 5773.58 759.84 o 0.58005 7 -5 1 211.81 211.81 145.54 o 0.65378 8 -5 1 953.99 953.99 308.87 o 0.73160 -8 -4 1 4972.99 4972.99 705.19 o 0.86384 -7 -4 1 7330.52 7330.52 856.18 o 0.77813 -6 -4 1 14889.96 14889.96 1220.24 o 0.69398 -5 -4 1 26985.38 26985.38 1642.72 o 0.61200 -4 -4 1 19689.95 19689.95 1403.21 o 0.53322 -3 -4 1 3137.36 3137.36 560.12 o 0.45928 -2 -4 1 2639.08 2639.08 513.72 o 0.39292 -1 -4 1 43127.18 43127.18 2076.71 o 0.33863 0 -4 1 117147.98 117147.98 3422.69 o 0.30296 1 -4 1 227789.75 227789.75 4772.73 o 0.29280 2 -4 1 144996.08 144996.08 3807.83 o 0.31067 3 -4 1 18798.73 18798.73 1371.08 o 0.35232 4 -4 1 3266.03 3266.03 571.49 o 0.41058 5 -4 1 235.74 235.74 153.54 o 0.47944 6 -4 1 25596.85 25596.85 1599.90 o 0.55496 7 -4 1 19679.61 19679.61 1402.84 o 0.63477 8 -4 1 2169.84 2169.84 465.82 o 0.71744 -8 -3 1 34.03 34.03 58.33 o 0.82091 -7 -3 1 734.48 734.48 271.01 o 0.73291 -6 -3 1 173.42 173.42 131.69 o 0.64595 -5 -3 1 7670.64 7670.64 875.82 o 0.56051 -4 -3 1 28137.80 28137.80 1677.43 o 0.47743 -3 -3 1 42396.15 42396.15 2059.03 o 0.39816 -2 -3 1 50502.27 50502.27 2247.27 o 0.32551 -1 -3 1 4553.29 4553.29 674.78 o 0.26499 0 -3 1 79479.49 79479.49 2819.21 o 0.22653 1 -3 1 61939.39 61939.39 2488.76 o 0.22191 2 -3 1 47278.61 47278.61 2174.36 o 0.25300 3 -3 1 81640.44 81640.44 2857.28 o 0.30920 4 -3 1 71099.36 71099.36 2666.45 o 0.37952 5 -3 1 52158.49 52158.49 2283.82 o 0.45749 6 -3 1 4398.01 4398.01 663.17 o 0.53981 7 -3 1 9012.23 9012.23 949.33 o 0.62477 8 -3 1 8750.67 8750.67 935.45 o 0.71141 -8 -2 1 10974.09 10974.09 1047.57 o 0.78325 -7 -2 1 8925.81 8925.81 944.76 o 0.69334 -6 -2 1 5488.12 5488.12 740.82 o 0.60399 -5 -2 1 9966.76 9966.76 998.34 o 0.51547 -4 -2 1 1258.38 1258.38 354.74 o 0.42831 -3 -2 1 65366.47 65366.47 2556.69 o 0.34355 -2 -2 1 285414.84 285414.84 5342.42 o 0.26350 -1 -2 1 163087.81 163087.81 4038.41 o 0.19410 0 -2 1 167494.42 167494.42 4092.61 o 0.15084 1 -2 1 236577.98 236577.98 4863.93 o 0.15705 2 -2 1 821.63 821.63 286.64 o 0.20835 3 -2 1 40246.43 40246.43 2006.15 o 0.28105 4 -2 1 121143.69 121143.69 3480.57 o 0.36249 5 -2 1 45807.68 45807.68 2140.27 o 0.44793 6 -2 1 27538.57 27538.57 1659.48 o 0.53547 7 -2 1 15405.78 15405.78 1241.20 o 0.62421 8 -2 1 391.35 391.35 197.83 o 0.71371 -8 -1 1 532.17 532.17 230.69 o 0.75165 -7 -1 1 6991.77 6991.77 836.17 o 0.66045 -6 -1 1 32247.42 32247.42 1795.76 o 0.56943 -5 -1 1 107323.42 107323.42 3276.03 o 0.47869 -4 -1 1 114873.77 114873.77 3389.30 o 0.38841 -3 -1 1 9519.08 9519.08 975.66 o 0.29903 -2 -1 1 15693.33 15693.33 1252.73 o 0.21169 -1 -1 1 6796.69 6796.69 824.42 o 0.13052 0 -1 1 211860.67 211860.67 4602.83 o 0.07806 1 -1 1 253418.09 253418.09 5034.06 o 0.10948 2 -1 1 44393.45 44393.45 2106.98 o 0.18631 3 -1 1 37417.64 37417.64 1934.36 o 0.27253 4 -1 1 12894.48 12894.48 1135.54 o 0.36147 5 -1 1 1518.78 1518.78 389.72 o 0.45154 6 -1 1 1371.75 1371.75 370.37 o 0.54217 7 -1 1 20696.40 20696.40 1438.62 o 0.63312 8 -1 1 7953.84 7953.84 891.84 o 0.72427 -8 0 1 10446.12 10446.12 1022.06 o 0.72689 -7 0 1 12854.54 12854.54 1133.78 o 0.63527 -6 0 1 8.30 8.30 28.81 o 0.54370 -5 0 1 25877.04 25877.04 1608.63 o 0.45219 -4 0 1 59330.74 59330.74 2435.79 o 0.36081 -3 0 1 64226.29 64226.29 2534.29 o 0.26967 -2 0 1 29940.47 29940.47 1730.33 o 0.17914 -1 0 1 144303.31 144303.31 3798.73 o 0.09109 0 0 1 4018.10 4018.10 633.89 o 0.03656 1 0 1 148841.13 148841.13 3857.99 o 0.10588 2 0 1 23736.16 23736.16 1540.65 o 0.19472 3 0 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