# # Unique observed reflections after correcting # for dispersion and merging Friedel opposites # data_I _shelx_title ' orhmuhit15' _shelx_refln_list_code 3 _shelx_F_calc_maximum 146.97 _exptl_crystal_F_000 712.00 _reflns_d_resolution_high 0.7778 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 12.1720 _cell_length_b 8.0444 _cell_length_c 18.7716 _cell_angle_alpha 90.000 _cell_angle_beta 112.615 _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 2 0 0 18.7689 0.7475 -19.3455 0.0000 3 0 0 51.7151 0.7559 -52.8329 0.0000 4 0 0 30.4470 0.5067 29.4788 0.0000 5 0 0 39.4124 1.0205 -39.8707 0.0000 6 0 0 27.4719 1.5531 -25.2105 0.0000 7 0 0 19.7520 1.9467 -19.8314 0.0000 8 0 0 0.0000 2.5301 -0.2087 0.0000 9 0 0 7.6352 1.5989 7.9972 0.0000 1 1 0 46.0489 1.1383 46.4123 0.0000 2 1 0 67.5277 3.3207 -69.0700 0.0000 3 1 0 11.1321 0.6516 11.3635 0.0000 4 1 0 2.8733 2.1555 2.9346 0.0000 5 1 0 32.1650 0.4861 31.0144 0.0000 6 1 0 2.7781 2.0200 -1.7629 0.0000 7 1 0 2.4733 2.8447 -1.7535 0.0000 8 1 0 1.3374 2.1264 1.6582 0.0000 9 1 0 0.0000 2.2981 0.7687 0.0000 10 1 0 8.0997 1.4590 8.7374 0.0000 11 1 0 2.8969 2.5086 3.0497 0.0000 12 1 0 1.9363 2.8828 -1.8932 0.0000 0 2 0 114.3953 3.0547 -111.4294 0.0000 1 2 0 35.6929 0.7809 -36.6403 0.0000 2 2 0 7.1331 0.7142 -6.7058 0.0000 3 2 0 8.0266 0.5854 -7.7211 0.0000 4 2 0 2.4307 1.8678 -2.5392 0.0000 5 2 0 31.9296 0.5852 31.2697 0.0000 6 2 0 3.4290 1.6480 2.3868 0.0000 7 2 0 14.0660 0.7066 13.8830 0.0000 8 2 0 5.2226 1.1590 -5.4514 0.0000 9 2 0 6.5457 1.4908 6.0276 0.0000 10 2 0 3.8849 1.6414 -4.8550 0.0000 11 2 0 5.1701 1.4293 6.0519 0.0000 12 2 0 9.8467 2.4938 -9.1485 0.0000 13 2 0 3.3365 2.4899 3.2623 0.0000 14 2 0 1.4916 2.9217 -1.0051 0.0000 1 3 0 7.4952 0.4642 -7.2681 0.0000 2 3 0 27.5100 0.9936 -26.9865 0.0000 3 3 0 23.1507 1.0009 23.0762 0.0000 4 3 0 1.3110 1.7586 -0.1975 0.0000 5 3 0 9.0210 0.4879 -8.6751 0.0000 6 3 0 16.0066 0.3165 15.3021 0.0000 7 3 0 2.4531 1.8613 1.9577 0.0000 8 3 0 5.4432 1.1971 -6.4340 0.0000 9 3 0 5.4918 1.1617 6.1165 0.0000 10 3 0 14.7612 0.9444 -15.3051 0.0000 11 3 0 3.8439 2.2986 -4.0280 0.0000 12 3 0 1.3162 2.2065 -0.2531 0.0000 13 3 0 2.9589 2.3008 3.3237 0.0000 0 4 0 15.9403 0.7225 -16.0464 0.0000 1 4 0 16.1094 0.4520 16.2950 0.0000 2 4 0 15.1920 0.5115 14.9177 0.0000 3 4 0 3.3963 1.1254 -3.0174 0.0000 4 4 0 0.0000 1.6321 0.5258 0.0000 5 4 0 0.0000 1.6871 -1.9837 0.0000 6 4 0 2.7142 1.6914 3.0902 0.0000 7 4 0 1.7248 1.8326 -0.6155 0.0000 8 4 0 10.1732 0.4772 -10.1480 0.0000 9 4 0 2.9140 1.8406 -3.2898 0.0000 10 4 0 5.7834 1.1737 6.3613 0.0000 11 4 0 1.8088 2.2017 -3.0013 0.0000 12 4 0 2.0521 2.2491 0.4899 0.0000 13 4 0 2.1673 2.3316 0.6169 0.0000 1 5 0 6.1831 0.6326 -5.3708 0.0000 2 5 0 4.3933 0.8356 -4.7998 0.0000 3 5 0 8.4955 0.4886 8.0182 0.0000 4 5 0 10.1791 0.4108 -10.0548 0.0000 5 5 0 0.0000 1.6950 0.7157 0.0000 6 5 0 0.0000 1.7817 -0.3199 0.0000 7 5 0 6.1550 0.7132 -5.9236 0.0000 8 5 0 1.3899 1.6606 -2.0453 0.0000 9 5 0 0.0000 2.0218 2.5222 0.0000 10 5 0 5.5933 1.2422 6.1611 0.0000 11 5 0 0.0000 2.2544 0.4675 0.0000 12 5 0 0.0000 2.8039 -1.0440 0.0000 0 6 0 7.3042 0.9623 -7.3361 0.0000 1 6 0 2.1591 1.7757 1.6862 0.0000 2 6 0 12.5712 0.4401 -12.5675 0.0000 3 6 0 8.0520 0.5527 7.4985 0.0000 4 6 0 9.5654 0.7767 9.3708 0.0000 5 6 0 8.3830 0.4536 -8.1908 0.0000 6 6 0 7.7198 0.5746 6.8757 0.0000 7 6 0 4.0338 1.0545 -3.6923 0.0000 8 6 0 4.4255 0.9345 5.1143 0.0000 9 6 0 6.9951 0.6753 -7.1423 0.0000 10 6 0 1.6265 1.9059 2.2553 0.0000 11 6 0 1.5495 2.0608 1.7647 0.0000 1 7 0 14.1944 0.4225 -13.8549 0.0000 2 7 0 4.8561 1.3022 4.5915 0.0000 3 7 0 1.5421 1.7237 3.0269 0.0000 4 7 0 2.8652 1.1965 2.7086 0.0000 5 7 0 2.9720 1.2714 0.5475 0.0000 6 7 0 4.4223 1.0863 -5.4700 0.0000 7 7 0 3.0343 1.3574 2.5857 0.0000 8 7 0 1.6037 1.7876 1.9102 0.0000 9 7 0 3.5083 1.6368 3.9175 0.0000 10 7 0 3.7942 1.6146 -2.6244 0.0000 0 8 0 3.8051 1.7927 3.0209 0.0000 1 8 0 7.2473 0.5283 7.0966 0.0000 2 8 0 5.5400 0.9774 -6.8940 0.0000 3 8 0 0.0000 1.7174 0.4524 0.0000 4 8 0 2.2717 1.5650 -2.7932 0.0000 5 8 0 3.9519 1.1268 4.6399 0.0000 6 8 0 6.1736 0.7161 -7.1306 0.0000 7 8 0 0.0000 1.7875 -1.3573 0.0000 8 8 0 1.5753 1.8325 0.4577 0.0000 9 8 0 2.7814 1.8393 3.5410 0.0000 1 9 0 3.7646 1.1784 4.0731 0.0000 2 9 0 3.0069 1.4983 -4.2471 0.0000 3 9 0 2.4273 1.5593 3.1535 0.0000 4 9 0 0.9308 1.7046 -1.1684 0.0000 5 9 0 0.0000 1.8071 -0.4171 0.0000 6 9 0 1.2947 1.7289 -1.6276 0.0000 7 9 0 0.6007 1.9942 -1.3177 0.0000 0 10 0 4.3638 1.4102 -4.4180 0.0000 1 10 0 0.0000 1.8465 0.1546 0.0000 2 10 0 0.0000 1.7447 1.6891 0.0000 3 10 0 2.0788 1.8564 -0.9197 0.0000 -12 1 1 3.6136 2.8175 3.0676 0.0000 -11 1 1 2.3998 2.4877 1.0999 0.0000 -10 1 1 0.9156 2.3293 1.0928 0.0000 -9 1 1 7.7040 1.1546 -8.1660 0.0000 -8 1 1 3.2697 2.1404 3.7934 0.0000 -7 1 1 12.3701 1.3661 11.9190 0.0000 -6 1 1 18.3890 1.6317 -18.2741 0.0000 -5 1 1 1.3473 2.0967 0.7191 0.0000 -4 1 1 19.7192 1.2871 -20.5127 0.0000 -3 1 1 25.7198 1.0873 27.0978 0.0000 -2 1 1 34.8402 1.3348 -37.5338 0.0000 -1 1 1 9.3635 0.6030 10.1932 0.0000 0 1 1 55.8627 4.3457 -59.3370 0.0000 1 1 1 4.5192 0.9652 4.8540 0.0000 2 1 1 62.8393 2.9413 65.0219 0.0000 3 1 1 30.0802 1.1686 32.1568 0.0000 4 1 1 9.3005 0.5555 -9.4875 0.0000 5 1 1 4.8171 0.9959 -5.6320 0.0000 6 1 1 0.3373 1.8138 0.3216 0.0000 7 1 1 8.3218 0.7194 7.6840 0.0000 8 1 1 3.6230 1.6421 -2.8487 0.0000 9 1 1 13.8539 1.1568 -14.1950 0.0000 10 1 1 9.3054 0.8920 9.6274 0.0000 11 1 1 0.2177 2.4087 -0.6457 0.0000 12 1 1 2.1429 2.6891 1.2340 0.0000 -14 2 1 0.0000 2.9418 -0.6248 0.0000 -13 2 1 4.6610 1.8955 5.7784 0.0000 -12 2 1 7.1231 1.5702 7.4945 0.0000 -11 2 1 9.0818 1.4216 -10.3312 0.0000 -10 2 1 2.1802 2.6113 -1.6549 0.0000 -9 2 1 3.7608 2.2702 -3.6733 0.0000 -8 2 1 2.5785 2.0649 1.7610 0.0000 -7 2 1 4.2830 1.2446 4.2758 0.0000 -6 2 1 3.2426 1.7871 2.4758 0.0000 -5 2 1 4.6179 1.0967 4.0274 0.0000 -4 2 1 2.1419 1.8409 1.9687 0.0000 -3 2 1 16.6077 0.4965 -16.8147 0.0000 -2 2 1 20.9928 0.3950 21.5978 0.0000 -1 2 1 25.4178 0.5772 26.5002 0.0000 0 2 1 124.5898 3.9364 -122.1545 0.0000 1 2 1 13.8134 0.7418 13.9807 0.0000 2 2 1 23.1598 1.3821 24.1557 0.0000 3 2 1 6.3131 0.6933 -6.7470 0.0000 4 2 1 57.6264 1.6304 -56.1139 0.0000 5 2 1 16.8428 0.3448 16.1667 0.0000 6 2 1 16.8516 0.3238 15.9686 0.0000 7 2 1 0.0000 2.0762 1.5172 0.0000 8 2 1 4.2793 2.1742 4.5821 0.0000 9 2 1 1.9557 2.1508 -2.2198 0.0000 10 2 1 4.6123 1.5546 3.3686 0.0000 11 2 1 3.9268 1.8536 3.8944 0.0000 12 2 1 3.9371 2.2156 -3.7688 0.0000 13 2 1 0.0000 2.5549 -0.4224 0.0000 -13 3 1 1.6461 2.3714 0.6213 0.0000 -12 3 1 2.9515 2.3169 2.7501 0.0000 -11 3 1 0.0000 2.1335 -1.5366 0.0000 -10 3 1 5.1386 2.1985 -6.1242 0.0000 -9 3 1 3.6486 1.7490 -3.2813 0.0000 -8 3 1 7.4435 0.9078 7.5009 0.0000 -7 3 1 2.4825 1.7957 -2.6995 0.0000 -6 3 1 4.4349 1.0978 4.3155 0.0000 -5 3 1 1.2016 1.7020 1.0479 0.0000 -4 3 1 6.4332 0.6030 7.1021 0.0000 -3 3 1 41.1140 1.6587 41.7118 0.0000 -2 3 1 10.1443 0.4843 -10.1478 0.0000 -1 3 1 15.2512 0.4672 15.7603 0.0000 0 3 1 3.3811 1.0559 3.8872 0.0000 1 3 1 45.5530 1.9658 -46.9225 0.0000 2 3 1 16.0594 0.7586 -15.7982 0.0000 3 3 1 8.7253 0.5209 7.6926 0.0000 4 3 1 13.4531 0.4945 13.0806 0.0000 5 3 1 21.9535 0.4919 -20.0888 0.0000 6 3 1 9.2295 0.4860 9.2510 0.0000 7 3 1 10.8794 0.4783 -10.6865 0.0000 8 3 1 8.6851 0.7671 7.7713 0.0000 9 3 1 0.5735 2.0922 1.6507 0.0000 10 3 1 3.7299 1.7302 -3.9464 0.0000 11 3 1 7.7865 1.1914 -7.5776 0.0000 12 3 1 3.1219 2.2589 3.6908 0.0000 13 3 1 1.5804 2.5702 -0.6994 0.0000 -13 4 1 0.0000 2.3338 -1.5149 0.0000 -12 4 1 4.4289 2.9652 -4.0027 0.0000 -11 4 1 1.9472 2.1910 0.3843 0.0000 -10 4 1 4.6202 1.4543 -4.1753 0.0000 -9 4 1 2.9115 1.8566 2.4017 0.0000 -8 4 1 7.2091 0.7443 7.3396 0.0000 -7 4 1 3.5818 1.1531 -3.4987 0.0000 -6 4 1 0.0000 1.6821 -0.8178 0.0000 -5 4 1 15.0811 0.6537 14.5180 0.0000 -4 4 1 1.3648 1.7247 -1.6478 0.0000 -3 4 1 13.2952 0.4358 13.3336 0.0000 -2 4 1 13.0102 0.4323 -12.9190 0.0000 -1 4 1 32.8567 1.2930 -33.2551 0.0000 0 4 1 30.9327 1.0339 30.8755 0.0000 1 4 1 11.5245 0.4121 11.2634 0.0000 2 4 1 18.6626 0.6434 18.7581 0.0000 3 4 1 16.8522 0.7960 16.1696 0.0000 4 4 1 1.2792 1.5667 -1.3541 0.0000 5 4 1 16.4576 0.4443 -16.1754 0.0000 6 4 1 4.1513 0.8797 3.5174 0.0000 7 4 1 11.8098 0.4230 -12.1648 0.0000 8 4 1 12.6669 0.4491 12.6058 0.0000 9 4 1 12.0174 0.5835 -12.7407 0.0000 10 4 1 3.5226 1.9131 1.9160 0.0000 11 4 1 0.0000 2.2219 -0.2904 0.0000 12 4 1 2.6952 2.2673 2.8749 0.0000 -12 5 1 1.7401 2.1100 -0.6772 0.0000 -11 5 1 2.8957 2.2533 4.5748 0.0000 -10 5 1 7.4811 1.5198 -8.3204 0.0000 -9 5 1 3.8468 1.1969 4.6981 0.0000 -8 5 1 2.7147 1.7813 -1.8137 0.0000 -7 5 1 4.0377 1.0077 2.9889 0.0000 -6 5 1 6.0233 0.6767 -5.5560 0.0000 -5 5 1 3.2646 1.4014 -3.2601 0.0000 -4 5 1 0.0000 1.5873 1.4441 0.0000 -3 5 1 10.1013 0.4039 -9.7716 0.0000 -2 5 1 12.8854 0.7645 -12.7428 0.0000 -1 5 1 18.2660 0.7214 17.7896 0.0000 0 5 1 10.9550 0.7483 10.4953 0.0000 1 5 1 0.0000 1.6715 -0.0095 0.0000 2 5 1 3.2127 1.2649 -0.0722 0.0000 3 5 1 7.8096 0.5213 -7.3277 0.0000 4 5 1 3.8239 1.1852 -4.5066 0.0000 5 5 1 5.1402 0.9084 5.0766 0.0000 6 5 1 0.0000 1.7077 -1.5969 0.0000 7 5 1 4.9112 0.8935 4.7791 0.0000 8 5 1 4.9636 0.9589 4.7131 0.0000 9 5 1 5.8950 0.8116 6.1611 0.0000 10 5 1 6.2822 1.1278 -6.5077 0.0000 11 5 1 0.0000 2.7607 2.3817 0.0000 12 5 1 0.0000 2.3282 -1.1551 0.0000 -11 6 1 2.3988 2.2876 2.7530 0.0000 -10 6 1 1.7961 2.0294 1.6784 0.0000 -9 6 1 3.2819 1.5023 -3.3168 0.0000 -8 6 1 5.1953 0.7989 5.2803 0.0000 -7 6 1 1.7515 1.7020 0.3070 0.0000 -6 6 1 9.1305 0.8746 -8.6500 0.0000 -5 6 1 3.0756 1.1317 2.1651 0.0000 -4 6 1 6.2319 0.5951 -6.0345 0.0000 -3 6 1 3.0859 1.1064 -3.3530 0.0000 -2 6 1 1.3427 1.6954 0.0784 0.0000 -1 6 1 3.8006 0.9700 -2.1468 0.0000 0 6 1 11.2488 0.5845 11.0259 0.0000 1 6 1 5.6230 0.6931 -5.2745 0.0000 2 6 1 3.3675 1.1235 -2.7755 0.0000 3 6 1 3.2782 1.3637 -3.4046 0.0000 4 6 1 5.0166 0.6706 -5.1449 0.0000 5 6 1 7.4407 0.5475 7.8903 0.0000 6 6 1 2.7064 1.6784 2.4896 0.0000 7 6 1 1.9148 1.6492 -2.1588 0.0000 8 6 1 8.4050 0.5667 -8.8589 0.0000 9 6 1 6.2645 0.6975 7.1646 0.0000 10 6 1 0.0000 2.0884 -0.0028 0.0000 11 6 1 0.0000 2.1121 -0.5309 0.0000 -10 7 1 3.9955 1.1827 4.8918 0.0000 -9 7 1 1.7486 1.7313 0.1491 0.0000 -8 7 1 2.4625 1.7508 -1.6693 0.0000 -7 7 1 4.9648 0.9384 5.1392 0.0000 -6 7 1 4.0375 1.0462 3.7413 0.0000 -5 7 1 8.0271 0.4037 -8.0208 0.0000 -4 7 1 2.1688 1.5821 -1.4449 0.0000 -3 7 1 9.8990 0.8049 -9.7972 0.0000 -2 7 1 23.3515 1.4060 22.4211 0.0000 -1 7 1 13.9447 0.5290 -13.7560 0.0000 0 7 1 3.9361 0.9995 4.1903 0.0000 1 7 1 0.6175 1.5954 -0.6632 0.0000 2 7 1 2.8040 1.2182 3.6654 0.0000 3 7 1 5.0678 0.6152 5.4323 0.0000 4 7 1 0.0000 1.6918 0.7145 0.0000 5 7 1 9.5652 0.7834 -10.4395 0.0000 6 7 1 0.0000 1.8416 -1.6095 0.0000 7 7 1 4.5397 0.9431 4.0915 0.0000 8 7 1 3.8684 1.1539 -3.6250 0.0000 9 7 1 2.3231 1.8590 -2.1315 0.0000 10 7 1 2.9537 2.1638 2.1146 0.0000 -9 8 1 4.7697 0.9735 6.0003 0.0000 -8 8 1 0.0000 1.8489 -0.7795 0.0000 -7 8 1 8.1893 0.5045 -8.0584 0.0000 -6 8 1 2.4901 1.5715 -0.2588 0.0000 -5 8 1 2.4194 1.4213 3.1245 0.0000 -4 8 1 5.4327 0.7899 5.5973 0.0000 -3 8 1 2.3539 1.6354 -3.1498 0.0000 -2 8 1 10.1529 0.6864 10.0813 0.0000 -1 8 1 3.8525 1.1190 -4.1201 0.0000 0 8 1 2.3587 1.4669 -1.1060 0.0000 1 8 1 2.0357 1.6891 -0.6979 0.0000 2 8 1 4.6433 0.8900 4.5389 0.0000 3 8 1 7.7474 0.6583 -7.5124 0.0000 4 8 1 2.5417 1.5583 -1.9780 0.0000 5 8 1 0.0000 1.6911 3.1493 0.0000 6 8 1 0.0000 1.7441 -0.7931 0.0000 7 8 1 3.3183 1.5404 3.3654 0.0000 8 8 1 2.3535 1.8412 -0.5075 0.0000 -7 9 1 0.3224 1.7337 -0.6425 0.0000 -6 9 1 2.8219 1.6056 -2.7364 0.0000 -5 9 1 4.7911 1.0593 4.4016 0.0000 -4 9 1 1.9066 1.7633 2.4640 0.0000 -3 9 1 1.2542 1.7782 -2.3104 0.0000 -2 9 1 0.0000 1.8355 0.6639 0.0000 -1 9 1 3.7008 1.4292 -2.3393 0.0000 0 9 1 5.3282 0.8585 -4.8156 0.0000 1 9 1 4.2774 1.0453 5.2531 0.0000 2 9 1 3.2947 1.1621 -2.9988 0.0000 3 9 1 0.0000 1.7704 -0.2867 0.0000 4 9 1 3.9496 1.0307 -3.0853 0.0000 5 9 1 4.8840 0.8774 5.9708 0.0000 6 9 1 1.8274 1.8169 0.5392 0.0000 -3 10 1 0.2501 1.8497 -0.3839 0.0000 -2 10 1 0.9426 1.8424 -0.6486 0.0000 -1 10 1 0.0000 1.6886 -1.1561 0.0000 0 10 1 0.6567 1.7430 0.2469 0.0000 1 10 1 2.0360 1.7700 -2.2737 0.0000 2 10 1 3.8131 1.2521 4.3036 0.0000 3 10 1 3.0304 2.3577 -0.9885 0.0000 -8 0 2 4.0592 2.4017 3.0569 0.0000 -7 0 2 7.8670 1.2963 -9.2703 0.0000 -6 0 2 8.7429 1.0359 8.6019 0.0000 -5 0 2 50.1468 3.4666 -50.9539 0.0000 -4 0 2 41.2749 0.5026 43.5363 0.0000 -3 0 2 88.5611 8.5398 -95.9138 0.0000 -2 0 2 37.6588 1.2773 -39.9003 0.0000 -1 0 2 41.5073 0.3113 -41.7189 0.0000 0 0 2 48.7289 0.4351 47.5564 0.0000 1 0 2 66.7834 0.4017 65.9873 0.0000 2 0 2 27.8645 0.4297 28.4270 0.0000 3 0 2 67.1229 0.6047 -67.7092 0.0000 4 0 2 23.8860 0.5931 -24.1602 0.0000 5 0 2 9.9984 0.7202 9.1432 0.0000 6 0 2 5.4520 1.1673 5.4203 0.0000 7 0 2 9.6314 0.8059 -9.0647 0.0000 8 0 2 1.9078 2.3317 -1.7600 0.0000 9 0 2 1.8294 2.5308 -0.8900 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