# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_I _shelx_title ' shh30m P-1 R = 0.03 ' _shelx_refln_list_code 4 _shelx_F_calc_maximum 230.84 _exptl_crystal_F_000 700.00 _reflns_d_resolution_high 0.7709 loop_ _symmetry_equiv_pos_as_xyz x,y,z -x,-y,-z _cell_length_a 6.99940 _cell_length_b 11.6876 _cell_length_c 17.9748 _cell_angle_alpha 104.120 _cell_angle_beta 100.975 _cell_angle_gamma 95.901 _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 438368.81 438368.81 6620.94 o 0.07368 2 0 0 1720017.75 1720017.75 13114.94 o 0.14735 3 0 0 7526.06 7526.06 867.53 o 0.22103 4 0 0 6228.32 6228.32 789.20 o 0.29471 5 0 0 194337.20 194337.20 4408.37 o 0.36838 6 0 0 2807.28 2807.28 529.84 o 0.44206 7 0 0 14765.73 14765.73 1215.14 o 0.51574 8 0 0 47991.52 47991.52 2190.70 o 0.58941 9 0 0 2162.82 2162.82 465.06 o 0.66309 10 0 0 29437.86 29437.86 1715.75 o 0.73677 -10 1 0 3938.31 3938.31 627.56 o 0.73110 -9 1 0 9347.03 9347.03 966.80 o 0.65757 -8 1 0 11019.51 11019.51 1049.74 o 0.58408 -7 1 0 103366.89 103366.89 3215.07 o 0.51064 -6 1 0 205.33 205.33 143.29 o 0.43729 -5 1 0 19816.89 19816.89 1407.72 o 0.36406 -4 1 0 88652.08 88652.08 2977.45 o 0.29107 -3 1 0 250000.34 250000.34 5000.00 o 0.21853 -2 1 0 28205.47 28205.47 1679.45 o 0.14712 -1 1 0 156614.91 156614.91 3957.46 o 0.07995 0 1 0 482647.16 482647.16 6947.28 o 0.04467 1 1 0 851516.31 851516.31 9227.76 o 0.09195 2 1 0 1208240.38 1208240.38 10992.00 o 0.16054 3 1 0 1027897.75 1027897.75 10138.53 o 0.23226 4 1 0 23153.99 23153.99 1521.64 o 0.30492 5 1 0 31993.42 31993.42 1788.67 o 0.37797 6 1 0 141383.91 141383.91 3760.11 o 0.45122 7 1 0 26529.20 26529.20 1628.78 o 0.52460 8 1 0 45359.35 45359.35 2129.77 o 0.59804 9 1 0 25691.61 25691.61 1602.86 o 0.67154 10 1 0 2701.68 2701.68 519.78 o 0.74507 -10 2 0 3511.55 3511.55 592.58 o 0.72813 -9 2 0 48893.83 48893.83 2211.20 o 0.65505 -8 2 0 11050.86 11050.86 1051.23 o 0.58213 -7 2 0 114297.42 114297.42 3380.79 o 0.50943 -6 2 0 83798.53 83798.53 2894.80 o 0.43705 -5 2 0 133165.39 133165.39 3649.18 o 0.36520 -4 2 0 62516.11 62516.11 2500.32 o 0.29424 -3 2 0 10800.90 10800.90 1039.27 o 0.22504 -2 2 0 382512.72 382512.72 6184.76 o 0.15989 -1 2 0 424220.38 424220.38 6513.22 o 0.10651 0 2 0 8404.91 8404.91 916.78 o 0.08933 1 2 0 256618.19 256618.19 5065.75 o 0.12439 2 2 0 111184.40 111184.40 3334.43 o 0.18390 3 2 0 51728.33 51728.33 2274.39 o 0.25105 4 2 0 71951.16 71951.16 2682.37 o 0.32107 5 2 0 1251.38 1251.38 353.75 o 0.39243 6 2 0 34418.55 34418.55 1855.22 o 0.46452 7 2 0 30702.17 30702.17 1752.20 o 0.53704 8 2 0 8068.34 8068.34 898.24 o 0.60983 9 2 0 23509.79 23509.79 1533.29 o 0.68282 10 2 0 3563.76 3563.76 596.97 o 0.75594 -10 3 0 9375.89 9375.89 968.29 o 0.72789 -9 3 0 23703.67 23703.67 1539.60 o 0.65558 -8 3 0 58406.01 58406.01 2416.73 o 0.58361 -7 3 0 375.06 375.06 193.66 o 0.51212 -6 3 0 88565.83 88565.83 2976.00 o 0.44136 -5 3 0 1418.45 1418.45 376.62 o 0.37173 -4 3 0 112628.34 112628.34 3356.01 o 0.30402 -3 3 0 4203.88 4203.88 648.37 o 0.23984 -2 3 0 464330.06 464330.06 6814.18 o 0.18297 -1 3 0 3091.39 3091.39 556.00 o 0.14244 0 3 0 25374.18 25374.18 1592.93 o 0.13400 1 3 0 108144.01 108144.01 3288.53 o 0.16272 2 3 0 430619.47 430619.47 6562.16 o 0.21415 3 3 0 8556.52 8556.52 925.01 o 0.27585 4 3 0 73791.55 73791.55 2716.46 o 0.34233 5 3 0 141956.39 141956.39 3767.71 o 0.41126 6 3 0 3662.00 3662.00 605.14 o 0.48161 7 3 0 155466.77 155466.77 3942.93 o 0.55282 8 3 0 4849.97 4849.97 696.42 o 0.62460 9 3 0 7123.94 7123.94 844.03 o 0.69678 10 3 0 13523.89 13523.89 1162.92 o 0.76924 -10 4 0 11874.81 11874.81 1089.72 o 0.73039 -9 4 0 2468.45 2468.45 496.84 o 0.65914 -8 4 0 181602.13 181602.13 4261.48 o 0.58848 -7 4 0 35441.47 35441.47 1882.59 o 0.51866 -6 4 0 85020.91 85020.91 2915.83 o 0.45008 -5 4 0 265387.13 265387.13 5151.57 o 0.38339 -4 4 0 437.95 437.95 209.27 o 0.31979 -3 4 0 53560.75 53560.75 2314.32 o 0.26152 -2 4 0 315790.13 315790.13 5619.52 o 0.21302 -1 4 0 209097.41 209097.41 4572.72 o 0.18227 0 4 0 37748.61 37748.61 1942.90 o 0.17866 1 4 0 2071.93 2071.93 455.18 o 0.20366 2 4 0 7601.80 7601.80 871.88 o 0.24877 3 4 0 10710.96 10710.96 1034.94 o 0.30521 4 4 0 208.89 208.89 144.53 o 0.36781 5 4 0 68453.17 68453.17 2616.36 o 0.43389 6 4 0 14754.63 14754.63 1214.69 o 0.50210 7 4 0 2717.58 2717.58 521.30 o 0.57166 8 4 0 19489.89 19489.89 1396.06 o 0.64214 9 4 0 887.34 887.34 297.88 o 0.71327 10 4 0 7536.30 7536.30 868.12 o 0.78487 -10 5 0 1568.43 1568.43 396.03 o 0.73560 -9 5 0 11372.47 11372.47 1066.42 o 0.66568 -8 5 0 1630.68 1630.68 403.82 o 0.59667 -7 5 0 101945.95 101945.95 3192.90 o 0.52891 -6 5 0 10636.67 10636.67 1031.34 o 0.46297 -5 5 0 330855.38 330855.38 5752.00 o 0.39973 -4 5 0 201814.09 201814.09 4492.37 o 0.34072 -3 5 0 51740.18 51740.18 2274.65 o 0.28853 -2 5 0 528862.50 528862.50 7272.29 o 0.24753 -1 5 0 681170.81 681170.81 8253.31 o 0.22393 0 5 0 35985.40 35985.40 1896.98 o 0.22333 1 5 0 201755.38 201755.38 4491.72 o 0.24589 2 5 0 82650.84 82650.84 2874.91 o 0.28619 3 5 0 50730.34 50730.34 2252.34 o 0.33794 4 5 0 53397.24 53397.24 2310.78 o 0.39669 5 5 0 28444.20 28444.20 1686.54 o 0.45976 6 5 0 91436.73 91436.73 3023.85 o 0.52559 7 5 0 2478.10 2478.10 497.81 o 0.59327 8 5 0 9950.26 9950.26 997.51 o 0.66223 9 5 0 1242.19 1242.19 352.45 o 0.73212 10 5 0 174.73 174.73 132.19 o 0.80268 -10 6 0 14997.15 14997.15 1224.63 o 0.74346 -9 6 0 37131.39 37131.39 1926.95 o 0.67512 -8 6 0 12138.64 12138.64 1101.76 o 0.60803 -7 6 0 2445.37 2445.37 494.51 o 0.54265 -6 6 0 2527.01 2527.01 502.69 o 0.47968 -5 6 0 2919.27 2919.27 540.30 o 0.42020 -4 6 0 63889.02 63889.02 2527.63 o 0.36594 -3 6 0 122034.35 122034.35 3493.34 o 0.31953 -2 6 0 34229.23 34229.23 1850.11 o 0.28487 -1 6 0 41607.23 41607.23 2039.79 o 0.26657 0 6 0 2736.67 2736.67 523.13 o 0.26799 1 6 0 71548.17 71548.17 2674.85 o 0.28886 2 6 0 186300.53 186300.53 4316.25 o 0.32545 3 6 0 5540.48 5540.48 744.34 o 0.37316 4 6 0 71668.20 71668.20 2677.09 o 0.42829 5 6 0 17999.57 17999.57 1341.62 o 0.48834 6 6 0 37898.34 37898.34 1946.75 o 0.55171 7 6 0 101818.34 101818.34 3190.90 o 0.61737 8 6 0 9729.73 9729.73 986.39 o 0.68466 9 6 0 9558.04 9558.04 977.65 o 0.75314 10 6 0 9089.43 9089.43 953.39 o 0.82253 -10 7 0 385.87 385.87 196.43 o 0.75389 -9 7 0 42632.93 42632.93 2064.77 o 0.68734 -8 7 0 26263.29 26263.29 1620.60 o 0.62240 -7 7 0 1565.00 1565.00 395.60 o 0.55963 -6 7 0 61868.68 61868.68 2487.34 o 0.49984 -5 7 0 101863.70 101863.70 3191.61 o 0.44424 -4 7 0 798.48 798.48 282.57 o 0.39461 -3 7 0 894808.88 894808.88 9459.43 o 0.35347 -2 7 0 2238.24 2238.24 473.10 o 0.32407 -1 7 0 389002.78 389002.78 6237.01 o 0.30978 0 7 0 28849.75 28849.75 1698.52 o 0.31266 1 7 0 76236.51 76236.51 2761.10 o 0.33227 2 7 0 74771.63 74771.63 2734.44 o 0.36594 3 7 0 44987.08 44987.08 2121.02 o 0.41022 4 7 0 2929.81 2929.81 541.28 o 0.46206 5 7 0 28816.35 28816.35 1697.54 o 0.51921 6 7 0 16768.68 16768.68 1294.94 o 0.58009 7 7 0 24744.16 24744.16 1573.03 o 0.64366 8 7 0 17013.34 17013.34 1304.35 o 0.70919 9 7 0 6365.62 6365.62 797.85 o 0.77617 10 7 0 12126.77 12126.77 1101.22 o 0.84428 -10 8 0 27583.00 27583.00 1660.81 o 0.76679 -9 8 0 6173.24 6173.24 785.70 o 0.70219 -8 8 0 19568.13 19568.13 1398.86 o 0.63957 -7 8 0 13414.68 13414.68 1158.22 o 0.57955 -6 8 0 10882.90 10882.90 1043.21 o 0.52304 -5 8 0 44002.98 44002.98 2097.69 o 0.47129 -4 8 0 34453.69 34453.69 1856.17 o 0.42604 -3 8 0 178994.05 178994.05 4230.77 o 0.38958 -2 8 0 124190.70 124190.70 3524.07 o 0.36453 -1 8 0 54231.06 54231.06 2328.76 o 0.35335 0 8 0 572047.06 572047.06 7563.38 o 0.35732 1 8 0 95061.09 95061.09 3083.20 o 0.37598 2 8 0 97624.05 97624.05 3124.48 o 0.40731 3 8 0 124497.48 124497.48 3528.42 o 0.44866 4 8 0 2478.11 2478.11 497.81 o 0.49754 5 8 0 108514.26 108514.26 3294.15 o 0.55196 6 8 0 16092.16 16092.16 1268.55 o 0.61043 7 8 0 772.11 772.11 277.87 o 0.67190 8 8 0 31191.24 31191.24 1766.10 o 0.73561 9 8 0 7242.71 7242.71 851.04 o 0.80104 10 8 0 16476.36 16476.36 1283.60 o 0.86778 -10 9 0 37903.52 37903.52 1946.88 o 0.78202 -9 9 0 27015.05 27015.05 1643.63 o 0.71952 -8 9 0 8148.60 8148.60 902.70 o 0.65933 -7 9 0 49304.91 49304.91 2220.47 o 0.60214 -6 9 0 25477.90 25477.90 1596.18 o 0.54890 -5 9 0 40216.61 40216.61 2005.41 o 0.50087 -4 9 0 131746.28 131746.28 3629.69 o 0.45968 -3 9 0 773.20 773.20 278.06 o 0.42731 -2 9 0 93269.57 93269.57 3054.01 o 0.40588 -1 9 0 14424.83 14424.83 1201.03 o 0.39716 0 9 0 19823.57 19823.57 1407.96 o 0.40199 1 9 0 32555.78 32555.78 1804.32 o 0.41989 2 9 0 1695.52 1695.52 411.77 o 0.44931 3 9 0 61822.19 61822.19 2486.41 o 0.48817 4 9 0 31988.50 31988.50 1788.53 o 0.53441 5 9 0 7005.33 7005.33 836.98 o 0.58629 6 9 0 68493.40 68493.40 2617.12 o 0.64244 7 9 0 4712.90 4712.90 686.51 o 0.70184 8 9 0 4626.55 4626.55 680.19 o 0.76374 9 9 0 481.05 481.05 219.33 o 0.82756 10 9 0 985.69 985.69 313.96 o 0.89291 -10 10 0 6781.48 6781.48 823.50 o 0.79946 -9 10 0 115044.64 115044.64 3391.82 o 0.73914 -8 10 0 48679.09 48679.09 2206.33 o 0.68144 -7 10 0 87829.54 87829.54 2963.60 o 0.62710 -6 10 0 64228.14 64228.14 2534.33 o 0.57707 -5 10 0 18178.67 18178.67 1348.28 o 0.53256 -4 10 0 25491.11 25491.11 1596.59 o 0.49506 -3 10 0 53387.19 53387.19 2310.57 o 0.46626 -2 10 0 67684.50 67684.50 2601.62 o 0.44786 -1 10 0 320006.78 320006.78 5656.91 o 0.44115 0 10 0 4293.14 4293.14 655.22 o 0.44665 1 10 0 58324.36 58324.36 2415.04 o 0.46395 2 10 0 74690.25 74690.25 2732.95 o 0.49178 3 10 0 5712.85 5712.85 755.83 o 0.52850 4 10 0 60096.92 60096.92 2451.47 o 0.57238 5 10 0 361.28 361.28 190.07 o 0.62193 6 10 0 11245.97 11245.97 1060.47 o 0.67589 7 10 0 8737.63 8737.63 934.75 o 0.73329 8 10 0 1447.00 1447.00 380.39 o 0.79338 9 10 0 4926.39 4926.39 701.88 o 0.85560 10 10 0 958.32 958.32 309.57 o 0.91951 -10 11 0 2128.34 2128.34 461.34 o 0.81898 -9 11 0 32459.59 32459.59 1801.65 o 0.76088 -8 11 0 14521.88 14521.88 1205.07 o 0.70569 -7 11 0 1343.41 1343.41 366.53 o 0.65416 -6 11 0 51421.56 51421.56 2267.63 o 0.60722 -5 11 0 2687.92 2687.92 518.45 o 0.56600 -4 11 0 44152.88 44152.88 2101.26 o 0.53183 -3 11 0 54091.11 54091.11 2325.75 o 0.50616 -2 11 0 27986.82 27986.82 1672.93 o 0.49031 -1 11 0 21222.71 21222.71 1456.80 o 0.48526 0 11 0 12479.38 12479.38 1117.11 o 0.49132 1 11 0 30747.70 30747.70 1753.50 o 0.50811 2 11 0 101965.84 101965.84 3193.21 o 0.53461 3 11 0 9511.59 9511.59 975.27 o 0.56947 4 11 0 43102.18 43102.18 2076.11 o 0.61127 5 11 0 13915.04 13915.04 1179.62 o 0.65867 6 11 0 145.17 145.17 120.49 o 0.71057 7 11 0 9042.11 9042.11 950.90 o 0.76605 8 11 0 6497.80 6497.80 806.09 o 0.82438 9 11 0 190.42 190.42 137.99 o 0.88500 10 11 0 369.12 369.12 192.13 o 0.94748 -10 12 0 6064.78 6064.78 778.77 o 0.84041 -9 12 0 93.42 93.42 96.65 o 0.78456 -8 12 0 93455.21 93455.21 3057.04 o 0.73187 -7 12 0 33419.29 33419.29 1828.09 o 0.68308 -6 12 0 735.83 735.83 271.26 o 0.63907 -5 12 0 56129.29 56129.29 2369.16 o 0.60090 -4 12 0 38714.04 38714.04 1967.59 o 0.56974 -3 12 0 116303.15 116303.15 3410.32 o 0.54680 -2 12 0 39714.64 39714.64 1992.85 o 0.53313 -1 12 0 1541.31 1541.31 392.59 o 0.52946 0 12 0 38254.46 38254.46 1955.87 o 0.53599 1 12 0 43542.98 43542.98 2086.70 o 0.55235 2 12 0 38413.74 38413.74 1959.94 o 0.57772 3 12 0 36559.77 36559.77 1912.06 o 0.61097 4 12 0 15053.76 15053.76 1226.94 o 0.65089 5 12 0 22687.16 22687.16 1506.23 o 0.69634 6 12 0 3505.57 3505.57 592.08 o 0.74632 7 12 0 694.80 694.80 263.59 o 0.79996 8 12 0 3186.61 3186.61 564.50 o 0.85659 9 12 0 3166.65 3166.65 562.73 o 0.91564 10 12 0 4422.22 4422.22 665.00 o 0.97669 -10 13 0 910.99 910.99 301.83 o 0.86362 -9 13 0 993.08 993.08 315.13 o 0.81001 -8 13 0 21243.68 21243.68 1457.52 o 0.75977 -7 13 0 1945.94 1945.94 441.13 o 0.71361 -6 13 0 23368.66 23368.66 1528.68 o 0.67238 -5 13 0 26849.08 26849.08 1638.57 o 0.63702 -4 13 0 77329.20 77329.20 2780.81 o 0.60857 -3 13 0 810.51 810.51 284.70 o 0.58802 -2 13 0 132218.05 132218.05 3636.18 o 0.57623 -1 13 0 64194.62 64194.62 2533.67 o 0.57373 0 13 0 33568.68 33568.68 1832.18 o 0.58065 1 13 0 59489.03 59489.03 2439.04 o 0.59666 2 13 0 234.79 234.79 153.23 o 0.62104 3 13 0 32416.09 32416.09 1800.45 o 0.65288 4 13 0 28689.03 28689.03 1693.78 o 0.69113 5 13 0 11566.20 11566.20 1075.46 o 0.73480 6 13 0 9899.04 9899.04 994.94 o 0.78298 7 13 0 317.45 317.45 178.17 o 0.83489 8 13 0 269.49 269.49 164.16 o 0.88987 9 13 0 2061.50 2061.50 454.04 o 0.94740 10 13 0 2.94 2.94 17.15 o 1.00703 -10 14 0 22.02 22.02 46.92 o 0.88848 -9 14 0 9315.08 9315.08 965.15 o 0.83708 -8 14 0 24913.39 24913.39 1578.40 o 0.78922 -7 14 0 501.49 501.49 223.94 o 0.74558 -6 14 0 35542.62 35542.62 1885.28 o 0.70694 -5 14 0 4430.52 4430.52 665.62 o 0.67417 -4 14 0 16690.31 16690.31 1291.91 o 0.64814 -3 14 0 28488.55 28488.55 1687.86 o 0.62971 -2 14 0 1706.30 1706.30 413.07 o 0.61955 -1 14 0 11632.60 11632.60 1078.55 o 0.61806 0 14 0 11359.73 11359.73 1065.82 o 0.62532 1 14 0 5275.09 5275.09 726.30 o 0.64101 2 14 0 8583.79 8583.79 926.49 o 0.66455 3 14 0 2096.81 2096.81 457.91 o 0.69513 4 14 0 8004.10 8004.10 894.66 o 0.73188 5 14 0 5846.91 5846.91 764.65 o 0.77392 6 14 0 5497.41 5497.41 741.44 o 0.82043 7 14 0 7014.86 7014.86 837.55 o 0.87070 8 14 0 217.68 217.68 147.54 o 0.92412 9 14 0 782.94 782.94 279.81 o 0.98016 10 14 0 1943.35 1943.35 440.83 o 1.03841 -10 15 0 1879.10 1879.10 433.49 o 0.91484 -9 15 0 576.58 576.58 240.12 o 0.86560 -8 15 0 20667.18 20667.18 1437.61 o 0.82004 -7 15 0 37843.00 37843.00 1945.33 o 0.77879 -6 15 0 30102.09 30102.09 1735.00 o 0.74258 -5 15 0 2693.27 2693.27 518.97 o 0.71218 -4 15 0 46162.89 46162.89 2148.56 o 0.68835 -3 15 0 34822.45 34822.45 1866.08 o 0.67179 -2 15 0 19331.96 19331.96 1390.39 o 0.66305 -1 15 0 16906.07 16906.07 1300.23 o 0.66244 0 15 0 10598.37 10598.37 1029.48 o 0.66998 1 15 0 5692.26 5692.26 754.47 o 0.68541 2 15 0 8921.47 8921.47 944.54 o 0.70820 3 15 0 32778.68 32778.68 1810.49 o 0.73767 4 15 0 399.35 399.35 199.84 o 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1.39547