# # Unique observed reflections after correcting # for dispersion and merging Friedel opposites # data_I _shelx_title ' isoamyl in P 21/c' _shelx_refln_list_code 3 _shelx_F_calc_maximum 347.20 _exptl_crystal_F_000 928.00 _reflns_d_resolution_high 0.8296 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y-1/2, z-1/2' _cell_length_a 8.7797 _cell_length_b 18.3601 _cell_length_c 14.6181 _cell_angle_alpha 90.000 _cell_angle_beta 108.775 _cell_angle_gamma 90.000 loop_ _refln_index_h _refln_index_k _refln_index_l _refln_F_meas _refln_F_sigma _refln_A_calc _refln_B_calc 1 0 0 45.3919 2.7255 47.2120 0.0000 2 0 0 72.5681 2.4686 73.5919 0.0000 3 0 0 107.6486 3.7737 110.6366 0.0000 4 0 0 46.2126 1.0019 47.1038 0.0000 5 0 0 62.0152 1.0712 61.7353 0.0000 6 0 0 45.1565 0.4308 45.0107 0.0000 7 0 0 47.8811 0.6672 47.9505 0.0000 8 0 0 35.8494 0.6157 -36.6119 0.0000 9 0 0 29.8571 0.7641 30.4665 0.0000 10 0 0 3.9449 3.2575 4.0255 0.0000 1 1 0 48.3035 1.5775 47.3439 0.0000 2 1 0 9.1422 0.2959 6.7310 0.0000 3 1 0 49.2717 1.4427 -50.2090 0.0000 4 1 0 39.9576 0.7818 -36.8901 0.0000 5 1 0 50.5093 0.5186 -51.2738 0.0000 6 1 0 58.3537 0.6061 -60.8460 0.0000 7 1 0 36.0558 0.4224 -36.1694 0.0000 8 1 0 43.9502 0.5136 -44.3832 0.0000 9 1 0 33.9610 0.5726 -33.3985 0.0000 10 1 0 21.5478 0.7149 -22.7254 0.0000 0 2 0 110.4013 1.9898 -117.4036 0.0000 1 2 0 15.5002 0.2701 -13.0295 0.0000 2 2 0 81.0554 2.6611 -83.8288 0.0000 3 2 0 109.7506 2.8565 -109.5580 0.0000 4 2 0 59.1850 1.0185 -60.5275 0.0000 5 2 0 17.1306 0.3814 -16.2217 0.0000 6 2 0 34.4796 0.3888 -34.2772 0.0000 7 2 0 43.6357 0.4074 -44.3801 0.0000 8 2 0 2.5499 2.0430 2.7726 0.0000 9 2 0 0.9471 2.4590 -0.4699 0.0000 1 3 0 38.6914 0.8713 32.5005 0.0000 2 3 0 37.5628 0.7485 32.4137 0.0000 3 3 0 33.2996 0.5042 33.7057 0.0000 4 3 0 77.2538 1.9838 79.1595 0.0000 5 3 0 58.7680 0.6792 59.9397 0.0000 6 3 0 37.4211 0.4784 37.2164 0.0000 7 3 0 33.5112 0.4474 34.8286 0.0000 8 3 0 29.1689 0.4689 29.4958 0.0000 9 3 0 1.6752 2.4900 1.4670 0.0000 0 4 0 22.9911 0.2922 -22.1521 0.0000 1 4 0 188.5704 4.9748 198.5500 0.0000 2 4 0 45.3105 0.4635 46.2174 0.0000 3 4 0 87.4513 1.4754 87.5361 0.0000 4 4 0 104.6733 1.0281 101.1700 0.0000 5 4 0 58.8080 0.7071 58.0548 0.0000 6 4 0 36.7090 0.3463 36.3249 0.0000 7 4 0 7.9383 0.7805 7.9005 0.0000 8 4 0 36.0400 0.4628 35.4701 0.0000 9 4 0 11.6537 0.9663 -11.8483 0.0000 1 5 0 125.0234 4.0729 -137.8871 0.0000 2 5 0 73.2784 1.4161 74.2481 0.0000 3 5 0 91.5644 2.3327 -85.2925 0.0000 4 5 0 85.7765 1.5801 -88.2043 0.0000 5 5 0 31.2494 0.4652 -31.2888 0.0000 6 5 0 10.8976 0.5332 -10.1476 0.0000 7 5 0 62.0482 0.7299 -64.5764 0.0000 8 5 0 45.9248 0.7049 -45.3072 0.0000 9 5 0 17.8775 1.7633 -18.1936 0.0000 0 6 0 119.3114 1.9927 -131.7254 0.0000 1 6 0 139.8245 1.7167 -140.8549 0.0000 2 6 0 49.0794 1.0043 -48.4972 0.0000 3 6 0 22.0736 0.4295 -22.2616 0.0000 4 6 0 24.0939 0.4647 -22.6007 0.0000 5 6 0 65.8608 0.5459 -65.6421 0.0000 6 6 0 21.8110 0.4359 -22.5869 0.0000 7 6 0 2.8074 1.9009 1.8933 0.0000 8 6 0 8.6051 1.1497 -7.8217 0.0000 9 6 0 12.6029 1.3382 12.8046 0.0000 1 7 0 57.0536 0.9923 55.8291 0.0000 2 7 0 42.7728 0.3834 -34.6959 0.0000 3 7 0 14.2740 0.4166 13.7567 0.0000 4 7 0 32.9509 0.6347 34.1205 0.0000 5 7 0 42.8851 0.3385 42.7696 0.0000 6 7 0 22.3021 0.4478 22.4735 0.0000 7 7 0 41.4459 0.6012 42.3592 0.0000 8 7 0 18.4516 2.5680 18.7246 0.0000 9 7 0 17.6750 3.5919 19.1887 0.0000 0 8 0 68.2513 0.8318 62.8803 0.0000 1 8 0 56.9657 1.1535 57.4956 0.0000 2 8 0 88.0737 1.0201 86.6003 0.0000 3 8 0 68.9330 1.1567 68.1590 0.0000 4 8 0 42.1367 0.6346 43.2124 0.0000 5 8 0 30.8246 0.3879 29.8255 0.0000 6 8 0 13.8330 0.5899 13.0069 0.0000 7 8 0 32.1609 1.2094 34.2187 0.0000 8 8 0 1.2901 3.0301 1.2497 0.0000 9 8 0 4.7919 3.5171 4.1340 0.0000 1 9 0 39.6744 0.4919 42.5605 0.0000 2 9 0 74.6469 1.3094 -75.7923 0.0000 3 9 0 21.8456 0.4526 18.9639 0.0000 4 9 0 29.5455 0.6334 -29.2146 0.0000 5 9 0 44.4466 0.5212 -46.0181 0.0000 6 9 0 45.6466 0.4672 -45.1926 0.0000 7 9 0 6.1981 1.5674 -5.4049 0.0000 8 9 0 13.6275 1.4666 -13.5314 0.0000 9 9 0 25.7201 0.8564 -25.5578 0.0000 0 10 0 84.3971 1.2915 -85.8210 0.0000 1 10 0 31.6815 0.4573 -31.8970 0.0000 2 10 0 42.4798 0.3882 -40.1640 0.0000 3 10 0 59.2930 0.8774 -61.5210 0.0000 4 10 0 7.7976 0.7222 -8.2986 0.0000 5 10 0 11.1461 0.6961 9.9313 0.0000 6 10 0 38.8563 0.5817 -37.9773 0.0000 7 10 0 24.7270 0.8456 -25.7554 0.0000 8 10 0 15.8157 1.8674 15.7964 0.0000 1 11 0 16.1503 0.4856 -14.8359 0.0000 2 11 0 44.3255 0.8823 43.4532 0.0000 3 11 0 17.3343 0.4901 19.2790 0.0000 4 11 0 19.7606 0.5817 20.1280 0.0000 5 11 0 30.6549 0.5570 30.3454 0.0000 6 11 0 35.1648 0.6473 35.4893 0.0000 7 11 0 1.5023 3.2912 1.1615 0.0000 8 11 0 27.7673 1.1410 27.5582 0.0000 0 12 0 73.3843 2.0693 77.7330 0.0000 1 12 0 20.0416 0.4890 21.2935 0.0000 2 12 0 17.6408 0.5162 16.7112 0.0000 3 12 0 25.9581 0.5028 27.0380 0.0000 4 12 0 29.8863 0.7948 29.6751 0.0000 5 12 0 18.3990 0.6953 16.7855 0.0000 6 12 0 27.6013 0.6666 27.0750 0.0000 7 12 0 7.3390 1.6036 -8.2356 0.0000 8 12 0 12.3300 1.5673 -9.6282 0.0000 1 13 0 24.9753 0.4860 -26.0239 0.0000 2 13 0 1.3425 1.8571 1.8484 0.0000 3 13 0 18.7839 0.5744 -18.2057 0.0000 4 13 0 6.6422 1.0688 6.4760 0.0000 5 13 0 23.3867 0.6115 -23.0227 0.0000 6 13 0 3.3922 2.8651 -2.9411 0.0000 7 13 0 9.8253 1.3448 -10.0646 0.0000 8 13 0 12.4327 1.5543 -11.8447 0.0000 0 14 0 63.3772 1.2095 61.5682 0.0000 1 14 0 21.2295 0.5976 -20.8749 0.0000 2 14 0 47.4729 1.1426 -49.3566 0.0000 3 14 0 3.8615 1.5987 -2.1554 0.0000 4 14 0 22.0405 0.5954 -21.5751 0.0000 5 14 0 3.3670 2.4950 -3.2529 0.0000 6 14 0 5.7518 2.0675 4.1284 0.0000 7 14 0 0.0000 2.9151 1.3579 0.0000 1 15 0 33.1101 0.6153 34.4799 0.0000 2 15 0 6.8061 1.0533 6.9091 0.0000 3 15 0 4.7871 1.5130 -4.0288 0.0000 4 15 0 26.0180 0.6053 25.1162 0.0000 5 15 0 2.1934 2.6783 2.0804 0.0000 6 15 0 3.9530 2.9536 -2.7839 0.0000 7 15 0 21.5505 1.3021 22.7020 0.0000 0 16 0 11.0177 1.2127 -11.3462 0.0000 1 16 0 42.2952 0.6113 43.4928 0.0000 2 16 0 13.6214 0.8332 14.0930 0.0000 3 16 0 10.0319 0.9839 -11.8787 0.0000 4 16 0 11.4613 0.9634 11.4468 0.0000 5 16 0 12.7539 2.4874 13.2097 0.0000 6 16 0 10.3860 1.6326 -11.4543 0.0000 1 17 0 6.7784 1.2819 7.6988 0.0000 2 17 0 5.2336 1.6505 4.3247 0.0000 3 17 0 9.5120 1.1754 9.7887 0.0000 4 17 0 30.6730 0.8542 -30.9022 0.0000 5 17 0 19.6500 8.5953 20.8207 0.0000 6 17 0 0.0000 3.2401 -0.7204 0.0000 0 18 0 3.3435 2.8676 3.2197 0.0000 1 18 0 12.7202 0.8821 11.8294 0.0000 2 18 0 13.7872 0.9686 12.3342 0.0000 3 18 0 0.0000 2.6926 -0.9720 0.0000 4 18 0 6.4264 1.9260 5.9362 0.0000 5 18 0 4.5298 3.1941 4.8794 0.0000 1 19 0 9.1988 1.3745 -8.6851 0.0000 2 19 0 21.5653 0.9679 20.6217 0.0000 3 19 0 1.5074 2.7890 1.0332 0.0000 4 19 0 16.3597 6.4810 -16.0084 0.0000 5 19 0 5.7027 2.6105 6.3305 0.0000 0 20 0 6.1493 2.5989 8.8907 0.0000 1 20 0 15.2982 0.9875 -15.5021 0.0000 2 20 0 16.8525 1.0031 -15.4281 0.0000 3 20 0 15.9212 1.0084 15.6629 0.0000 4 20 0 1.5990 3.0683 1.5327 0.0000 1 21 0 15.9348 0.9753 14.8331 0.0000 2 21 0 16.4333 0.9623 -15.7508 0.0000 3 21 0 15.4928 1.3051 -14.3349 0.0000 0 22 0 6.5689 2.3601 5.8131 0.0000 1 22 0 7.3028 1.6639 6.7798 0.0000 -10 1 1 7.2363 1.4068 -8.4466 0.0000 -9 1 1 3.0606 2.5169 -2.6640 0.0000 -8 1 1 12.3498 0.6308 12.8199 0.0000 -7 1 1 12.2349 0.5712 -12.3598 0.0000 -6 1 1 2.9590 1.2455 -1.0457 0.0000 -5 1 1 23.9511 0.3263 25.1874 0.0000 -4 1 1 22.1026 0.4343 -19.8332 0.0000 -3 1 1 15.2074 0.3517 11.1815 0.0000 -2 1 1 12.8015 0.2880 8.0250 0.0000 -1 1 1 34.6469 0.5352 32.7393 0.0000 0 1 1 68.7448 3.7893 -68.4817 0.0000 1 1 1 12.8928 0.2057 15.5662 0.0000 2 1 1 26.4092 0.2718 -25.4312 0.0000 3 1 1 26.0366 0.3965 -28.7831 0.0000 4 1 1 6.7961 1.5821 -2.7118 0.0000 5 1 1 4.7549 0.6516 -2.5387 0.0000 6 1 1 3.3288 1.0531 -2.2825 0.0000 7 1 1 5.8716 0.8719 -6.2888 0.0000 8 1 1 17.3854 0.5590 18.1838 0.0000 9 1 1 10.8530 0.9139 -11.1367 0.0000 -10 2 1 8.8536 1.2277 9.6704 0.0000 -9 2 1 15.8703 0.7470 -16.2191 0.0000 -8 2 1 9.8090 0.7374 -9.0580 0.0000 -7 2 1 33.1810 0.4211 33.7770 0.0000 -6 2 1 10.6738 0.5014 9.3075 0.0000 -5 2 1 19.0941 0.3358 -17.6053 0.0000 -4 2 1 50.6271 0.9468 46.3644 0.0000 -3 2 1 39.5662 0.3520 -41.0982 0.0000 -2 2 1 88.3405 2.8691 -91.5598 0.0000 -1 2 1 96.9103 2.2747 102.7255 0.0000 0 2 1 5.9824 0.2996 -4.5054 0.0000 1 2 1 13.8687 0.3225 11.7709 0.0000 2 2 1 46.9989 1.4667 45.7384 0.0000 3 2 1 4.8961 0.7402 -3.1884 0.0000 4 2 1 20.7757 0.5631 20.1955 0.0000 5 2 1 4.0193 0.7767 1.7890 0.0000 6 2 1 25.1094 0.3506 24.5265 0.0000 7 2 1 30.1838 0.4254 -30.1595 0.0000 8 2 1 6.7973 0.9995 6.3579 0.0000 9 2 1 25.7970 0.6180 26.0983 0.0000 -10 3 1 24.4080 0.6890 24.9079 0.0000 -9 3 1 9.6945 1.0239 10.2210 0.0000 -8 3 1 25.2526 0.4898 -26.0264 0.0000 -7 3 1 31.9314 0.4621 32.4431 0.0000 -6 3 1 38.8446 0.4827 39.5185 0.0000 -5 3 1 21.9736 0.3718 -21.4204 0.0000 -4 3 1 5.6888 0.5536 4.3752 0.0000 -3 3 1 66.0774 0.6052 66.2490 0.0000 -2 3 1 24.3322 0.4115 -22.4865 0.0000 -1 3 1 71.1566 1.8927 -74.4076 0.0000 0 3 1 31.2032 0.2416 31.2865 0.0000 1 3 1 160.7654 3.4597 -174.3990 0.0000 2 3 1 15.0949 0.3566 10.4325 0.0000 3 3 1 8.1774 0.3812 -6.8397 0.0000 4 3 1 38.6584 0.3709 -38.4538 0.0000 5 3 1 38.9879 0.5966 -40.8840 0.0000 6 3 1 3.2233 1.1345 -2.5033 0.0000 7 3 1 2.2166 1.9194 1.2568 0.0000 8 3 1 46.6395 0.5189 -47.8018 0.0000 9 3 1 3.1640 2.4761 -1.1505 0.0000 -10 4 1 7.8122 1.5010 8.3267 0.0000 -9 4 1 6.8785 1.4613 -6.7704 0.0000 -8 4 1 9.5981 0.8811 -9.6016 0.0000 -7 4 1 49.2984 0.5322 -49.1485 0.0000 -6 4 1 8.3827 0.6387 8.0577 0.0000 -5 4 1 15.8186 0.3883 -15.9400 0.0000 -4 4 1 42.9133 0.5050 -43.1188 0.0000 -3 4 1 54.1723 0.8455 -52.2339 0.0000 -2 4 1 92.5114 3.0785 -97.2905 0.0000 -1 4 1 17.2046 0.2445 20.4392 0.0000 0 4 1 67.5723 1.9944 -68.1906 0.0000 1 4 1 8.1387 0.2459 -8.4215 0.0000 2 4 1 54.2144 0.9343 -57.4934 0.0000 3 4 1 12.7374 0.3674 -14.4319 0.0000 4 4 1 18.1182 0.3645 -16.3192 0.0000 5 4 1 14.3583 0.3579 -14.0092 0.0000 6 4 1 17.6394 0.4047 -17.9559 0.0000 7 4 1 6.8002 0.8678 6.9549 0.0000 8 4 1 6.0645 1.1972 5.3757 0.0000 9 4 1 1.6203 2.5306 1.8837 0.0000 -9 5 1 11.3535 1.1096 -11.8411 0.0000 -8 5 1 8.5446 1.0077 8.2838 0.0000 -7 5 1 14.0078 0.5628 -14.3916 0.0000 -6 5 1 19.5661 0.4403 -19.5444 0.0000 -5 5 1 23.9507 0.3690 -26.3414 0.0000 -4 5 1 2.1907 1.1950 0.8538 0.0000 -3 5 1 19.0950 0.3125 -15.4100 0.0000 -2 5 1 50.2698 0.8140 51.7673 0.0000 -1 5 1 22.9668 0.3683 -21.1431 0.0000 0 5 1 76.0378 2.2469 -81.3429 0.0000 1 5 1 56.1512 0.6594 51.8869 0.0000 2 5 1 3.5511 0.5120 3.4113 0.0000 3 5 1 47.2793 0.7708 49.8002 0.0000 4 5 1 25.5118 0.4442 27.0340 0.0000 5 5 1 16.4770 0.3644 16.3964 0.0000 6 5 1 2.5240 1.6694 2.3333 0.0000 7 5 1 18.8298 0.4651 19.9268 0.0000 8 5 1 18.7425 0.7317 18.0069 0.0000 9 5 1 4.7425 2.1837 5.2690 0.0000 -9 6 1 24.3920 0.7809 25.3176 0.0000 -8 6 1 6.4031 1.2730 -6.8115 0.0000 -7 6 1 16.3036 0.6479 17.1848 0.0000 -6 6 1 31.9384 0.3860 32.0154 0.0000 -5 6 1 26.5265 0.3844 25.1315 0.0000 -4 6 1 9.4104 0.4312 11.1975 0.0000 -3 6 1 69.7486 1.0587 69.0487 0.0000 -2 6 1 120.3198 2.9606 116.5185 0.0000 -1 6 1 20.2563 0.3661 -16.7369 0.0000 0 6 1 103.6271 2.0603 109.2959 0.0000 1 6 1 67.1912 1.0585 66.6640 0.0000 2 6 1 33.0561 0.3808 -27.2937 0.0000 3 6 1 34.0406 0.3698 32.7606 0.0000 4 6 1 34.6361 0.4271 34.6397 0.0000 5 6 1 23.5010 0.3573 24.0743 0.0000 6 6 1 6.6197 0.7621 -6.3349 0.0000 7 6 1 15.7339 0.5305 16.1630 0.0000 8 6 1 3.4595 2.4681 3.9839 0.0000 9 6 1 3.5265 2.8496 -4.8188 0.0000 -9 7 1 1.6118 2.9773 1.2159 0.0000 -8 7 1 32.2359 0.6259 31.6552 0.0000 -7 7 1 32.0943 0.5395 31.7627 0.0000 -6 7 1 2.6601 2.0094 -1.5286 0.0000 -5 7 1 16.6491 0.4746 16.5133 0.0000 -4 7 1 15.5924 0.4248 -14.3648 0.0000 -3 7 1 73.0293 1.0560 -70.3479 0.0000 -2 7 1 64.5623 0.9505 66.1063 0.0000 -1 7 1 6.7701 0.3619 7.4340 0.0000 0 7 1 41.0116 0.5942 -46.4774 0.0000 1 7 1 60.6035 1.0448 55.8859 0.0000 2 7 1 3.2473 0.7463 3.5499 0.0000 3 7 1 32.1618 0.3365 -33.3616 0.0000 4 7 1 81.1647 0.9524 -80.0900 0.0000 5 7 1 15.6583 0.3998 -14.3669 0.0000 6 7 1 25.2080 0.3919 -26.6409 0.0000 7 7 1 30.0626 0.4693 -31.0482 0.0000 8 7 1 7.9576 1.2415 -10.3900 0.0000 9 7 1 28.6567 5.1885 -30.0998 0.0000 -9 8 1 20.6186 1.1974 -21.8298 0.0000 -8 8 1 13.8388 3.4541 -15.8272 0.0000 -7 8 1 3.1317 2.3124 3.2031 0.0000 -6 8 1 64.2687 0.5741 -65.5444 0.0000 -5 8 1 16.2402 0.5374 -14.6455 0.0000 -4 8 1 5.3384 1.4854 -3.1475 0.0000 -3 8 1 80.0558 1.7460 -80.7783 0.0000 -2 8 1 85.4382 1.3550 -83.9563 0.0000 -1 8 1 41.0433 0.3951 -43.7365 0.0000 0 8 1 63.3780 1.2090 -64.6869 0.0000 1 8 1 112.7091 1.9226 -111.4952 0.0000 2 8 1 76.9740 1.0425 74.0261 0.0000 3 8 1 41.9106 0.5922 -41.7134 0.0000 4 8 1 51.5276 0.6367 -52.0343 0.0000 5 8 1 24.5336 0.3599 -27.0585 0.0000 6 8 1 2.3621 1.9700 1.3126 0.0000 7 8 1 7.3134 1.0537 -7.5593 0.0000 8 8 1 0.2941 2.7047 0.1857 0.0000 9 8 1 20.2792 1.5535 20.5496 0.0000 -9 9 1 7.3733 1.9062 -7.3124 0.0000 -8 9 1 27.8965 1.0606 -27.1265 0.0000 -7 9 1 16.3713 0.8014 -16.8485 0.0000 -6 9 1 18.7040 0.6009 -18.2847 0.0000 -5 9 1 43.9762 0.9948 -44.6568 0.0000 -4 9 1 27.5140 0.3980 -26.7133 0.0000 -3 9 1 5.8878 2.0180 -0.3855 0.0000 -2 9 1 15.2255 0.4428 -16.4297 0.0000 -1 9 1 7.4665 0.5322 7.5722 0.0000 0 9 1 37.8029 0.6688 36.4128 0.0000 1 9 1 35.3326 0.5775 35.3436 0.0000 2 9 1 68.3515 1.4328 67.2732 0.0000 3 9 1 29.9617 0.6235 32.2674 0.0000 4 9 1 46.7452 0.6522 48.7771 0.0000 5 9 1 9.4626 0.6414 8.9270 0.0000 6 9 1 37.4385 0.4497 38.2644 0.0000 7 9 1 23.2308 1.2232 23.5746 0.0000 8 9 1 14.4733 1.8275 14.4911 0.0000 -9 10 1 13.3037 1.3868 13.1341 0.0000 -8 10 1 31.1254 1.4125 31.9731 0.0000 -7 10 1 20.5668 0.8454 19.2948 0.0000 -6 10 1 51.3308 0.8781 51.9629 0.0000 -5 10 1 35.5433 0.5827 36.2129 0.0000 -4 10 1 33.1657 0.6624 33.0805 0.0000 -3 10 1 68.3868 0.9567 72.0994 0.0000 -2 10 1 63.2943 0.5759 67.1615 0.0000 -1 10 1 42.0803 0.4336 42.3829 0.0000 0 10 1 53.4652 0.4584 53.0049 0.0000 1 10 1 72.7916 1.2121 75.6530 0.0000 2 10 1 33.8252 0.8497 33.8208 0.0000 3 10 1 68.6684 1.3361 69.1112 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