# # Unique observed reflections after correcting # for dispersion and merging Friedel opposites # data_beryl _shelx_title ' beryl in P 6/m c c' _shelx_refln_list_code 3 _shelx_F_calc_maximum 174.39 _exptl_crystal_F_000 369.74 _reflns_d_resolution_high 0.4962 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, z' '-y, -x, -z+1/2' 'y, x, -z+1/2' 'x-y, -y, -z+1/2' '-x+y, y, -z+1/2' 'x, x-y, -z+1/2' '-x, -x+y, -z+1/2' '-y, x-y, z' 'y, -x+y, z' 'x-y, x, z' '-x+y, -x, z' '-x, -y, -z' 'x, y, -z' 'y, x, z-1/2' '-y, -x, z-1/2' '-x+y, y, z-1/2' 'x-y, -y, z-1/2' '-x, -x+y, z-1/2' 'x, x-y, z-1/2' 'y, -x+y, -z' '-y, x-y, -z' '-x+y, -x, -z' 'x-y, x, -z' _cell_length_a 9.2580 _cell_length_b 9.2580 _cell_length_c 9.1560 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 120.000 loop_ _refln_index_h _refln_index_k _refln_index_l _refln_F_meas _refln_F_sigma _refln_A_calc _refln_B_calc -1 3 0 5.5983 1.9155 4.7947 0.0000 -2 4 0 30.4629 0.6885 28.9658 0.0000 -1 4 0 40.0685 1.2132 39.7358 0.0000 -2 5 0 19.0723 0.7845 -16.2576 0.0000 -3 6 0 59.8790 2.0953 -56.9047 0.0000 -2 6 0 51.7316 1.0847 51.3013 0.0000 -3 7 0 15.3657 0.6166 14.5557 0.0000 -2 7 0 70.1050 1.1885 68.1628 0.0000 -4 8 0 5.5033 4.1761 -2.0503 0.0000 -3 8 0 19.8963 0.6774 -19.9084 0.0000 -2 8 0 108.6924 2.2252 105.2786 0.0000 -1 8 0 10.2540 1.4641 -8.3492 0.0000 -4 9 0 8.1466 1.7301 6.0938 0.0000 -3 9 0 4.3828 3.0991 -2.7069 0.0000 -2 9 0 7.0384 1.8283 -6.7167 0.0000 -1 9 0 45.7138 1.6733 -43.7173 0.0000 -5 10 0 60.9101 1.4275 61.5938 0.0000 -4 10 0 13.3195 1.0288 -12.6952 0.0000 -3 10 0 10.2200 0.8628 11.2611 0.0000 -2 10 0 36.0524 0.9451 36.2559 0.0000 -5 11 0 16.8476 1.4427 -17.2609 0.0000 -4 11 0 15.1116 1.3335 15.4623 0.0000 -3 11 0 18.5447 1.3460 -19.6198 0.0000 -2 11 0 16.3555 1.3068 16.5897 0.0000 -1 11 0 57.1451 2.0016 57.1730 0.0000 0 11 0 41.1146 1.8083 -42.6608 0.0000 -6 12 0 155.8966 3.2375 157.3540 0.0000 -4 12 0 8.8802 3.1396 5.2889 0.0000 -3 12 0 21.1966 1.0581 21.0054 0.0000 -2 12 0 21.5796 1.4164 -21.5646 0.0000 -1 12 0 40.1063 1.9251 -43.7758 0.0000 0 12 0 62.9697 2.3387 64.5754 0.0000 -6 13 0 50.0660 1.2900 -48.3871 0.0000 -5 13 0 45.3854 1.1053 -44.7732 0.0000 -4 13 0 38.5306 1.1882 41.1644 0.0000 -3 13 0 30.0117 1.5266 30.8336 0.0000 -2 13 0 6.4383 4.5525 -7.2527 0.0000 -1 13 0 15.0823 2.4648 18.6363 0.0000 0 13 0 17.4446 2.8277 -18.4841 0.0000 -7 14 0 24.7325 2.7315 -24.8430 0.0000 -6 14 0 78.9779 1.4263 75.3694 0.0000 -5 14 0 31.3570 1.1789 -32.7909 0.0000 -4 14 0 53.3405 1.3323 53.2575 0.0000 -3 14 0 60.8546 1.2628 -59.0196 0.0000 -2 14 0 54.4034 2.6872 54.5113 0.0000 -1 14 0 9.3786 4.9547 0.5389 0.0000 0 14 0 103.4189 3.4010 101.6031 0.0000 -6 15 0 4.4967 4.4967 1.6338 0.0000 -4 15 0 6.8933 4.2520 7.9704 0.0000 -3 15 0 9.3245 3.0667 -0.3752 0.0000 -2 15 0 31.0991 2.0237 -32.6115 0.0000 -1 15 0 44.6849 2.6877 -46.3758 0.0000 0 15 0 12.1077 3.9560 -5.8167 0.0000 -8 16 0 83.4735 1.8007 82.7147 0.0000 -7 16 0 10.3571 1.9530 -9.5216 0.0000 -6 16 0 18.1043 2.5135 -16.6847 0.0000 -5 16 0 25.5627 1.6833 26.2222 0.0000 -4 16 0 25.3884 3.5405 25.8730 0.0000 -2 16 0 34.1324 2.1891 36.7696 0.0000 0 16 0 32.1285 3.0929 31.5223 0.0000 -8 17 0 33.3055 3.9352 -33.1146 0.0000 -7 17 0 26.2476 2.1170 25.6420 0.0000 -6 17 0 43.2406 1.6102 -38.6476 0.0000 -5 17 0 19.6681 1.9094 -14.7388 0.0000 -4 17 0 45.5706 2.0635 42.0555 0.0000 -3 17 0 20.2963 2.4287 -20.7054 0.0000 -2 17 0 10.9686 3.1936 10.9796 0.0000 -9 18 0 19.3410 5.0269 -24.1977 0.0000 -8 18 0 11.2375 3.6262 19.1569 0.0000 -7 18 0 39.9483 3.8279 41.3211 0.0000 -6 18 0 19.0716 2.4194 15.0673 0.0000 -5 18 0 11.1060 4.2484 3.1796 0.0000 -1 3 1 52.7193 1.3077 51.4438 0.0000 -1 4 1 70.4603 1.0519 -67.5321 0.0000 -2 5 1 14.2250 0.4066 -11.8800 0.0000 -1 5 1 26.7151 0.4667 -25.7802 0.0000 -2 6 1 20.5179 0.4519 20.9537 0.0000 -1 6 1 6.6630 1.0802 -5.8705 0.0000 -3 7 1 18.1503 0.6178 -17.3132 0.0000 -2 7 1 74.6461 1.2273 74.8703 0.0000 -1 7 1 11.8060 0.7191 -12.0217 0.0000 -3 8 1 8.9400 0.7523 7.8190 0.0000 -2 8 1 10.4831 0.6298 -10.7633 0.0000 -1 8 1 30.5006 0.6378 -30.4325 0.0000 -4 9 1 25.7354 0.7249 -27.6235 0.0000 -3 9 1 37.6433 0.5482 -37.7732 0.0000 -2 9 1 41.2565 0.6284 -40.3382 0.0000 -1 9 1 26.9034 0.7276 28.1317 0.0000 -4 10 1 15.1011 0.9968 16.0407 0.0000 -3 10 1 64.8089 0.8010 64.8300 0.0000 -2 10 1 21.3871 0.6327 22.1032 0.0000 -1 10 1 24.4293 1.0922 24.8177 0.0000 -5 11 1 28.3889 0.9171 28.7529 0.0000 -4 11 1 16.7826 0.6403 -17.7603 0.0000 -3 11 1 32.5610 0.5618 -31.6609 0.0000 -2 11 1 30.5227 0.7200 -31.4147 0.0000 -1 11 1 75.0995 1.1303 73.8006 0.0000 -5 12 1 36.2843 1.0486 37.7132 0.0000 -4 12 1 17.5251 0.6477 -17.7289 0.0000 -3 12 1 28.9291 0.6509 -28.8974 0.0000 -2 12 1 13.1012 0.8707 -14.0246 0.0000 -1 12 1 16.9266 1.3256 -15.5234 0.0000 -5 13 1 8.4227 1.6758 -8.0745 0.0000 -4 13 1 44.3712 0.7893 44.9308 0.0000 -3 13 1 18.4255 0.9884 -18.0333 0.0000 -1 13 1 12.0916 1.6897 -7.9594 0.0000 -6 14 1 24.0720 0.9064 -25.4070 0.0000 -5 14 1 9.1572 1.6795 -6.3942 0.0000 -4 14 1 23.0706 0.9353 24.0310 0.0000 -3 14 1 9.2702 3.8559 4.5631 0.0000 -2 14 1 10.2683 2.6878 7.4940 0.0000 -1 14 1 23.9314 1.1738 23.9971 0.0000 -7 15 1 10.3689 1.3082 9.3130 0.0000 -6 15 1 12.3147 3.8895 1.6815 0.0000 -5 15 1 10.1451 1.4127 -6.5865 0.0000 -4 15 1 30.5817 1.0674 31.7198 0.0000 -3 15 1 33.6854 1.1247 -35.7290 0.0000 -2 15 1 8.6324 4.2610 0.5194 0.0000 -1 15 1 10.4066 2.0713 -10.1590 0.0000 -7 16 1 20.9255 1.3796 -18.7015 0.0000 -6 16 1 11.0232 2.3380 -7.2598 0.0000 -4 16 1 16.3645 1.3442 -17.5524 0.0000 -3 16 1 11.9374 1.4691 9.7152 0.0000 -2 16 1 16.2481 2.4106 19.5169 0.0000 -1 16 1 39.4837 1.8907 -38.8136 0.0000 -8 17 1 15.7234 1.4538 -16.3536 0.0000 -7 17 1 23.3263 1.4154 24.2076 0.0000 -6 17 1 12.6581 1.5506 12.6334 0.0000 -4 17 1 47.4419 1.4662 -44.8391 0.0000 -3 17 1 34.7413 1.5562 34.9991 0.0000 -7 18 1 15.5417 2.1392 -16.2933 0.0000 -6 18 1 15.3810 4.8803 6.2135 0.0000 0 1 2 44.1386 1.4253 49.6195 0.0000 -1 2 2 53.2435 1.5575 -48.8159 0.0000 0 2 2 84.6046 2.4589 -81.2116 0.0000 -1 3 2 24.2257 0.9912 25.9461 0.0000 0 3 2 25.3740 0.6074 24.8513 0.0000 -2 4 2 38.3094 1.3716 -38.9341 0.0000 -1 4 2 27.8135 2.1480 28.5446 0.0000 0 4 2 35.3011 0.8303 -34.2591 0.0000 -1 5 2 21.0857 0.5891 -19.6015 0.0000 -3 6 2 42.7392 0.9223 -41.2445 0.0000 -2 6 2 17.9633 0.4053 -16.8197 0.0000 -1 6 2 32.4905 0.5426 31.8265 0.0000 0 6 2 140.3016 2.0049 -140.5064 0.0000 -3 7 2 10.2391 0.6177 -10.5040 0.0000 -2 7 2 35.2474 0.5310 34.8859 0.0000 -1 7 2 20.3646 0.4262 20.4001 0.0000 0 7 2 15.0624 0.8015 14.9339 0.0000 -4 8 2 84.8075 1.7413 -81.3344 0.0000 -3 8 2 32.0682 0.5058 31.3791 0.0000 -2 8 2 28.0528 0.5181 -27.5316 0.0000 -1 8 2 5.8020 0.9803 1.7242 0.0000 0 8 2 48.0435 0.9450 -49.0276 0.0000 -4 9 2 5.1209 1.1270 1.6640 0.0000 -3 9 2 5.2161 1.2435 2.5378 0.0000 -2 9 2 9.1175 0.7393 8.2783 0.0000 -1 9 2 6.8876 1.0421 7.0450 0.0000 0 9 2 11.3334 1.5115 -10.7383 0.0000 -5 10 2 22.4292 1.0173 -23.1798 0.0000 -4 10 2 33.4660 1.1103 -35.5812 0.0000 -2 10 2 55.6189 0.7456 -56.0432 0.0000 -1 10 2 14.8444 0.9607 15.0785 0.0000 -5 11 2 51.7363 0.7755 51.7699 0.0000 -4 11 2 34.0888 0.6444 -35.7060 0.0000 -3 11 2 25.8814 0.6837 26.1919 0.0000 -2 11 2 27.6370 0.7601 27.3666 0.0000 -1 11 2 6.7966 1.4543 -8.3645 0.0000 0 11 2 22.7528 1.7882 24.5924 0.0000 -6 12 2 9.2702 1.9279 -5.8064 0.0000 -5 12 2 9.6296 0.8817 8.8399 0.0000 -4 12 2 42.9011 0.7403 -43.7338 0.0000 -3 12 2 17.1970 1.4535 18.2997 0.0000 -2 12 2 32.2211 1.0935 -34.8553 0.0000 -1 12 2 8.2915 2.5004 -7.6477 0.0000 0 12 2 67.4750 1.9601 -65.9274 0.0000 -6 13 2 10.7066 1.3469 10.1458 0.0000 -5 13 2 30.1550 1.0620 -30.6891 0.0000 -4 13 2 31.6644 0.8210 32.0165 0.0000 -3 13 2 12.8061 1.3755 13.3954 0.0000 -2 13 2 20.7954 1.0877 -23.6329 0.0000 -1 13 2 26.3987 1.0069 27.1930 0.0000 0 13 2 56.8999 3.8509 55.0237 0.0000 -6 14 2 62.1279 1.0001 -61.9846 0.0000 -5 14 2 32.5050 0.9788 32.9496 0.0000 -4 14 2 21.6608 1.3453 -23.1901 0.0000 -3 14 2 11.8839 1.3388 11.0709 0.0000 -2 14 2 22.7439 1.4124 -24.3231 0.0000 -1 14 2 19.3798 1.2876 20.7124 0.0000 0 14 2 38.5202 1.2851 -39.0046 0.0000 -7 15 2 52.6946 3.3407 52.8908 0.0000 -5 15 2 10.2501 1.3772 11.4731 0.0000 -4 15 2 9.4076 1.6571 9.0370 0.0000 -3 15 2 20.2336 2.1099 -19.7695 0.0000 -2 15 2 7.8531 3.8234 -6.2075 0.0000 -1 15 2 8.5909 6.3593 3.5028 0.0000 -8 16 2 23.0252 5.8060 -27.2831 0.0000 -7 16 2 17.3017 1.7716 15.2303 0.0000 -6 16 2 47.1216 2.4066 -46.8517 0.0000 -5 16 2 9.9292 2.2786 -11.5367 0.0000 -4 16 2 11.4146 2.2309 12.0285 0.0000 -3 16 2 11.4058 2.0548 12.0987 0.0000 -2 16 2 59.3302 1.7824 -57.5340 0.0000 -1 16 2 17.9750 1.9120 19.0389 0.0000 0 16 2 11.0750 2.4139 -10.8754 0.0000 -8 17 2 10.0925 4.3209 -6.5161 0.0000 -7 17 2 12.5182 3.7691 -8.7008 0.0000 -5 17 2 24.5101 1.6131 25.5002 0.0000 -4 17 2 14.9622 2.1289 15.3980 0.0000 -3 17 2 27.8349 1.3442 28.9543 0.0000 -9 18 2 36.2813 3.8817 -33.8161 0.0000 -8 18 2 12.2938 3.6786 9.4116 0.0000 -7 18 2 39.6898 2.2517 40.2551 0.0000 -6 18 2 63.6938 1.6909 -58.5842 0.0000 -1 3 3 56.1507 4.4400 -57.9170 0.0000 -1 4 3 37.2033 0.7337 35.8134 0.0000 -2 5 3 53.4046 1.5796 -51.7836 0.0000 -1 5 3 73.1458 2.5646 -74.6849 0.0000 -2 6 3 10.0693 0.6801 9.5804 0.0000 -1 6 3 39.6396 0.6325 38.8485 0.0000 -3 7 3 105.8699 1.6676 104.0408 0.0000 -2 7 3 13.3764 0.4898 11.7574 0.0000 -1 7 3 21.3811 0.4534 19.6095 0.0000 -3 8 3 36.5930 0.5079 -35.7412 0.0000 -2 8 3 35.4186 0.5859 -35.3678 0.0000 -1 8 3 50.8614 0.5875 -50.8217 0.0000 -4 9 3 23.4178 0.5804 -22.7661 0.0000 -3 9 3 9.6852 1.5601 4.4210 0.0000 -2 9 3 46.8994 0.5472 46.7698 0.0000 -1 9 3 27.6805 0.5244 -28.9445 0.0000 -4 10 3 6.5807 0.8166 6.0135 0.0000 -3 10 3 34.4356 0.5015 -35.9773 0.0000 -2 10 3 9.8087 0.8412 7.4158 0.0000 -1 10 3 76.4968 1.0295 75.4093 0.0000 -5 11 3 5.3973 1.6599 2.0207 0.0000 -4 11 3 72.4538 0.8530 72.1819 0.0000 -3 11 3 38.0017 0.7482 -39.7572 0.0000 -2 11 3 11.6516 0.7547 9.6607 0.0000 -1 11 3 7.9808 2.0603 -5.5018 0.0000 -5 12 3 18.7291 0.7946 -20.2328 0.0000 -3 12 3 58.4827 0.7901 -59.5891 0.0000 -2 12 3 16.3244 0.7783 -16.5140 0.0000 -1 12 3 40.0053 0.8178 41.0777 0.0000 -6 13 3 7.8974 2.1189 -3.8869 0.0000 -5 13 3 23.8228 0.9095 23.7959 0.0000 -4 13 3 9.6950 1.2833 -10.9594 0.0000 -3 13 3 43.5000 0.7929 43.7399 0.0000 -2 13 3 51.3195 0.9291 -51.5180 0.0000 -1 13 3 10.8826 1.6898 9.0740 0.0000 -6 14 3 9.5685 2.8451 -2.4746 0.0000 -4 14 3 39.7935 1.0273 38.7246 0.0000 -2 14 3 14.3149 1.2260 -15.0223 0.0000 -1 14 3 11.7280 1.3036 11.2233 0.0000 -7 15 3 16.7068 1.5798 -15.7597 0.0000 -6 15 3 48.6367 1.5842 -47.2770 0.0000 -5 15 3 11.4460 2.3598 8.3462 0.0000 -4 15 3 25.0726 1.3025 -25.7857 0.0000 -3 15 3 25.4374 1.6405 25.5893 0.0000 -2 15 3 25.6889 1.4247 25.0271 0.0000 -1 15 3 11.1655 2.5759 -6.8229 0.0000 -7 16 3 30.7983 1.3448 30.6781 0.0000 -6 16 3 12.0610 1.4810 13.0883 0.0000 -5 16 3 30.3765 1.1698 30.6064 0.0000 -4 16 3 28.7015 2.1640 -29.1923 0.0000 -3 16 3 40.7526 1.8484 -38.1969 0.0000 -2 16 3 8.0439 6.0747 -8.8565 0.0000 -1 16 3 26.7609 1.5895 -27.3918 0.0000 -8 17 3 18.4857 5.4528 16.0277 0.0000 -7 17 3 52.3374 1.5058 -53.0846 0.0000 -6 17 3 12.6480 1.4495 7.3187 0.0000 -5 17 3 23.5067 1.5076 -19.6187 0.0000 -4 17 3 9.7543 2.3303 9.3361 0.0000 -3 17 3 32.6622 2.5305 32.1680 0.0000 -7 18 3 39.0818 2.1568 35.9350 0.0000 0 1 4 41.1305 3.9716 41.4093 0.0000 -1 2 4 31.1865 3.6562 -30.6676 0.0000 0 2 4 7.7233 1.3884 -5.8575 0.0000 -1 3 4 14.1773 0.5429 -13.6742 0.0000 0 3 4 75.7261 2.1808 74.0509 0.0000 -2 4 4 140.3765 3.9927 141.4390 0.0000 -1 4 4 22.6436 0.7974 -23.0457 0.0000 -2 5 4 39.1779 0.8954 -40.3452 0.0000 -1 5 4 21.0784 0.4574 -20.7558 0.0000 0 5 4 5.3205 2.1498 -4.5546 0.0000 -2 6 4 82.5380 1.9177 81.1592 0.0000 -1 6 4 21.8122 0.5915 21.4390 0.0000 0 6 4 59.4123 1.5883 -60.2065 0.0000 -3 7 4 58.9273 2.6668 -62.1623 0.0000 -2 7 4 54.2093 0.8419 54.7180 0.0000 -1 7 4 9.3843 1.1511 4.3364 0.0000 0 7 4 11.1894 1.0415 12.1709 0.0000 -4 8 4 81.0340 1.6781 80.3729 0.0000 -3 8 4 15.1370 0.5790 14.6040 0.0000 -2 8 4 27.3147 0.6096 27.3897 0.0000 -1 8 4 39.5063 0.6715 39.1606 0.0000 0 8 4 19.5369 1.9211 -19.5830 0.0000 -4 9 4 41.9053 1.1647 -42.8296 0.0000 -3 9 4 37.4994 0.6240 37.4690 0.0000 -2 9 4 26.6392 0.7467 -26.7736 0.0000 -1 9 4 10.4789 0.8113 -11.3228 0.0000 0 9 4 22.4066 1.2603 23.3478 0.0000 -5 10 4 34.5431 1.4901 -33.7548 0.0000 -4 10 4 62.9878 0.9004 63.0911 0.0000 -3 10 4 46.4635 0.6310 -46.3025 0.0000 -2 10 4 77.0679 0.7718 77.6084 0.0000 -1 10 4 27.2364 0.6050 -27.6150 0.0000 0 10 4 89.9403 1.2880 89.2891 0.0000 -5 11 4 41.4891 0.8633 39.5757 0.0000 -4 11 4 32.8410 0.6353 -33.0639 0.0000 -3 11 4 6.7234 0.9712 4.8419 0.0000 -2 11 4 12.4241 0.8626 -11.1845 0.0000 -1 11 4 12.9517 0.8104 -14.7679 0.0000 0 11 4 13.2244 1.0752 14.2236 0.0000 -6 12 4 83.7989 3.3356 80.7705 0.0000 -5 12 4 30.3234 0.6834 -29.0972 0.0000 -4 12 4 29.1047 0.6524 29.5456 0.0000 -3 12 4 37.4246 0.7230 39.2119 0.0000 -2 12 4 53.0122 0.6779 52.0927 0.0000 -1 12 4 35.1742 1.2560 -33.5087 0.0000 0 12 4 23.0275 1.5758 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