#------------------------------------------------------------------------------ #$Date: 2016-04-03 01:24:10 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181038 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/18/2211801.hkl $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/. The original data for this entry # were provided by IUCr Journals, http://journals.iucr.org/. # # The file may be used within the scientific community so long as # proper attribution is given to the journal article from which the # data were obtained. # data_2211801_Fobs loop_ _publ_author_name 'Banister, Samuel D.' 'Clegg, Jack K.' 'Coster, Mark J.' 'Jolliffe, Katrina A.' 'Kassiou, Michael' _publ_section_title ; (1R,2S,3R,6S,7R,8S)-Tricyclo[6.2.1.0^2,7^]undeca-4,9-diene-3,6-diol ; _journal_coeditor_code ER2024 _journal_issue 1 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o92 _journal_page_last o93 _journal_volume 63 _journal_year 2007 _space_group_IT_number 29 _symmetry_space_group_name_Hall 'P 2c -2ac' _symmetry_space_group_name_H-M 'P c a 21' _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _cell_length_a 12.5265 _cell_length_b 10.7003 _cell_length_c 13.9454 _exptl_crystal_F_000 768.00 _reflns_d_resolution_high 0.6586 _cod_data_source_file er2024Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' lj123sad in Pca2(1)' _shelx_refln_list_code 3 _shelx_f_calc_maximum 119.42 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, z+1/2' '-x+1/2, y, z+1/2' 'x+1/2, -y, z' 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 36.2352 0.8535 -37.1997 0.0000 4 0 0 57.4819 1.0562 57.8191 0.0000 6 0 0 20.8589 0.6816 -20.5125 0.0000 8 0 0 3.7139 0.4932 -2.9539 0.0000 10 0 0 0.5115 1.5186 -2.5618 0.0000 12 0 0 42.3679 2.0906 -43.8267 0.0000 14 0 0 4.3160 2.1286 2.2776 0.0000 16 0 0 1.2995 2.4989 -2.3092 0.0000 18 0 0 4.1569 2.8620 -0.6802 0.0000 1 1 0 41.4674 0.6844 -41.5731 0.0000 2 1 0 17.6415 0.3280 -17.1689 0.0000 3 1 0 37.6669 0.5265 37.7406 0.0000 4 1 0 8.3708 0.2289 -8.6173 0.0000 5 1 0 38.6880 0.4950 -38.2318 0.0000 6 1 0 25.8262 0.3607 23.8790 0.0000 7 1 0 20.5847 0.3184 -19.4353 0.0000 8 1 0 2.8090 0.4111 2.7430 0.0000 9 1 0 12.1006 0.3714 -11.2534 0.0000 10 1 0 15.5809 0.5882 15.2768 0.0000 11 1 0 21.7247 2.7070 -20.9581 0.0000 12 1 0 6.8823 1.0495 -6.4585 0.0000 13 1 0 5.9118 1.4238 -7.2307 0.0000 14 1 0 10.7213 1.2023 -12.5273 0.0000 15 1 0 8.7030 2.0644 -7.3176 0.0000 16 1 0 0.0000 3.0817 -0.0404 0.0000 17 1 0 7.8542 1.4097 8.1578 0.0000 18 1 0 10.3180 1.3395 -10.6005 0.0000 0 2 0 114.7973 2.6335 116.9560 0.0000 1 2 0 74.8015 1.2210 76.2307 0.0000 2 2 0 22.8069 0.3613 -22.6302 0.0000 3 2 0 6.2313 0.2292 -6.3008 0.0000 4 2 0 14.3170 0.2523 -13.5135 0.0000 5 2 0 21.2229 0.3285 19.8391 0.0000 6 2 0 11.0273 0.2694 10.7048 0.0000 7 2 0 15.4945 0.2845 -15.6938 0.0000 8 2 0 10.8501 0.2878 12.0479 0.0000 9 2 0 18.8691 0.5108 19.2385 0.0000 10 2 0 5.6312 0.6966 -5.4602 0.0000 11 2 0 10.5250 0.8104 10.8407 0.0000 12 2 0 17.9457 1.0098 -20.0515 0.0000 13 2 0 12.1758 1.0853 12.4366 0.0000 14 2 0 8.4770 1.2157 10.4626 0.0000 15 2 0 7.5981 1.3314 6.0533 0.0000 16 2 0 12.6904 1.3224 12.0899 0.0000 17 2 0 4.1772 2.2077 -4.8827 0.0000 18 2 0 5.1536 2.0424 4.5681 0.0000 0 3 0 23.0263 0.5320 -23.1639 0.0000 1 3 0 23.1210 0.3785 -22.6619 0.0000 2 3 0 29.4306 0.4114 29.4893 0.0000 3 3 0 67.1812 0.8373 65.1927 0.0000 4 3 0 0.7877 0.6895 0.6191 0.0000 5 3 0 46.3204 0.6207 44.2967 0.0000 6 3 0 7.9897 0.2822 7.8029 0.0000 7 3 0 8.5305 0.2991 -7.4699 0.0000 8 3 0 3.1812 0.4445 -3.5430 0.0000 9 3 0 23.8946 0.4707 23.7709 0.0000 10 3 0 5.1451 0.7630 4.7943 0.0000 11 3 0 3.0906 1.6122 -2.7564 0.0000 12 3 0 0.0000 3.0731 -2.2872 0.0000 13 3 0 8.9403 1.2309 -8.2306 0.0000 14 3 0 7.0857 2.2657 -5.8611 0.0000 15 3 0 3.3683 2.4319 -4.2655 0.0000 16 3 0 4.8780 1.8323 5.1079 0.0000 17 3 0 5.6929 1.6236 -4.7941 0.0000 18 3 0 6.4103 2.0537 -7.0545 0.0000 0 4 0 24.9718 0.5870 -24.7137 0.0000 1 4 0 4.7645 0.2998 -4.1121 0.0000 2 4 0 6.3002 0.2638 -5.8516 0.0000 3 4 0 8.2725 0.2442 -7.6388 0.0000 4 4 0 3.1252 0.3456 -3.3564 0.0000 5 4 0 4.3657 0.3263 4.3297 0.0000 6 4 0 2.9671 0.4241 -3.4292 0.0000 7 4 0 11.1987 0.3187 10.5361 0.0000 8 4 0 1.8906 0.8405 -1.5099 0.0000 9 4 0 19.8483 0.4920 19.5702 0.0000 10 4 0 0.0000 1.4768 1.3039 0.0000 11 4 0 14.2433 1.0081 15.3261 0.0000 12 4 0 4.9445 1.4058 -5.7178 0.0000 13 4 0 0.0000 1.7141 -1.7557 0.0000 14 4 0 0.0000 1.9652 1.1955 0.0000 15 4 0 9.9474 1.3106 9.5813 0.0000 16 4 0 0.0000 2.0146 -2.5848 0.0000 17 4 0 2.3870 2.7164 -4.2778 0.0000 18 4 0 2.0513 2.3064 1.7866 0.0000 0 5 0 9.5988 0.5360 -9.8595 0.0000 1 5 0 18.6294 0.3371 18.6058 0.0000 2 5 0 9.5616 0.2924 8.1428 0.0000 3 5 0 5.2597 0.2910 4.3808 0.0000 4 5 0 4.5828 0.3132 -4.6638 0.0000 5 5 0 42.9697 0.5685 42.6003 0.0000 6 5 0 25.6667 0.4077 25.2056 0.0000 7 5 0 28.9955 0.4666 29.6752 0.0000 8 5 0 1.7569 1.1107 -1.1346 0.0000 9 5 0 0.0000 1.3527 0.9797 0.0000 10 5 0 11.9317 0.8095 10.7305 0.0000 11 5 0 24.1348 1.0871 26.2274 0.0000 12 5 0 0.0000 3.0784 -2.2580 0.0000 13 5 0 0.0000 1.7284 -0.8743 0.0000 14 5 0 5.8633 1.3977 6.5306 0.0000 15 5 0 1.0857 2.4903 -0.9808 0.0000 16 5 0 0.0000 2.3643 3.8315 0.0000 17 5 0 9.1892 1.5788 -10.2775 0.0000 18 5 0 5.7931 2.3033 -8.5160 0.0000 0 6 0 55.9812 1.1024 57.9481 0.0000 1 6 0 21.2630 0.3715 21.8403 0.0000 2 6 0 24.8264 0.3731 -24.6344 0.0000 3 6 0 7.5305 0.3016 7.1700 0.0000 4 6 0 34.4905 0.4951 35.9719 0.0000 5 6 0 5.2670 0.3481 5.0693 0.0000 6 6 0 34.7916 0.5330 -34.7923 0.0000 7 6 0 1.5884 1.1829 -0.4507 0.0000 8 6 0 13.0818 0.6143 -13.5419 0.0000 9 6 0 6.7228 1.0500 -6.8815 0.0000 10 6 0 3.5248 1.3099 -1.9559 0.0000 11 6 0 0.0000 2.0515 -1.2755 0.0000 12 6 0 3.2971 2.1669 -4.7268 0.0000 13 6 0 0.0000 1.8810 1.7486 0.0000 14 6 0 9.0380 2.0616 7.7199 0.0000 15 6 0 2.9327 2.3020 -0.2171 0.0000 16 6 0 14.5819 1.4081 -13.1194 0.0000 17 6 0 7.6768 2.1115 -8.3747 0.0000 0 7 0 21.3810 0.7626 -20.5632 0.0000 1 7 0 40.6809 0.5445 -40.5246 0.0000 2 7 0 15.4963 0.3111 -15.9501 0.0000 3 7 0 6.3264 0.3344 6.5297 0.0000 4 7 0 12.7101 0.3372 -11.9619 0.0000 5 7 0 11.7501 0.4017 -11.1283 0.0000 6 7 0 5.5989 0.5719 5.5641 0.0000 7 7 0 13.0230 0.6851 13.6747 0.0000 8 7 0 16.4460 0.8234 17.1585 0.0000 9 7 0 22.0855 1.0664 -23.9844 0.0000 10 7 0 4.7303 2.0635 -3.4351 0.0000 11 7 0 3.1616 2.0991 -4.8053 0.0000 12 7 0 6.4732 1.4476 4.8304 0.0000 13 7 0 9.2569 1.2732 8.6300 0.0000 14 7 0 0.0000 2.9948 -0.2868 0.0000 15 7 0 3.5117 4.0219 -2.8012 0.0000 16 7 0 5.4451 2.3646 -1.6355 0.0000 17 7 0 4.1622 3.0585 6.7226 0.0000 0 8 0 34.8682 1.5601 -34.2560 0.0000 1 8 0 12.1726 0.4298 12.0442 0.0000 2 8 0 28.7290 0.6407 -29.1110 0.0000 3 8 0 10.5545 0.4561 -11.1322 0.0000 4 8 0 2.9733 0.7828 0.9389 0.0000 5 8 0 1.9528 1.3852 -3.1742 0.0000 6 8 0 2.2429 1.8320 3.5428 0.0000 7 8 0 16.2224 1.0181 -15.2695 0.0000 8 8 0 13.5669 1.0471 -15.2833 0.0000 9 8 0 8.2401 1.1827 8.2956 0.0000 10 8 0 8.0340 1.2312 9.2490 0.0000 11 8 0 0.9157 2.7414 -3.5740 0.0000 12 8 0 8.2649 1.3735 8.6709 0.0000 13 8 0 3.0992 2.5038 0.6251 0.0000 14 8 0 14.4882 1.3706 12.7859 0.0000 15 8 0 2.6465 3.4614 -3.7266 0.0000 16 8 0 11.9489 1.5760 12.8821 0.0000 0 9 0 6.8691 0.8428 -6.8115 0.0000 1 9 0 12.5891 0.7140 -12.7648 0.0000 2 9 0 17.7463 0.6174 -18.4624 0.0000 3 9 0 12.5214 0.7757 12.1632 0.0000 4 9 0 9.4406 0.8700 -8.8859 0.0000 5 9 0 19.7418 0.7142 19.1618 0.0000 6 9 0 2.1216 1.6680 2.1910 0.0000 7 9 0 7.6092 1.2784 7.5148 0.0000 8 9 0 4.9044 1.5669 -3.6458 0.0000 9 9 0 2.2468 2.3449 2.2338 0.0000 10 9 0 4.8077 1.8047 -4.5955 0.0000 11 9 0 12.7099 1.4651 -11.7578 0.0000 12 9 0 10.1111 1.4754 10.8059 0.0000 13 9 0 9.6660 3.2072 9.1989 0.0000 14 9 0 8.8837 1.5593 -9.1224 0.0000 15 9 0 2.1729 3.4432 0.0021 0.0000 0 10 0 19.4112 1.4281 -17.4727 0.0000 1 10 0 5.1472 1.2935 5.3983 0.0000 2 10 0 12.8129 0.9949 11.9399 0.0000 3 10 0 19.5199 1.0250 -20.3988 0.0000 4 10 0 4.0102 1.4390 -3.9596 0.0000 5 10 0 11.7451 2.4551 -12.4123 0.0000 6 10 0 5.8026 1.3519 6.5193 0.0000 7 10 0 3.6046 1.6062 -4.7084 0.0000 8 10 0 0.0000 2.7198 -3.8893 0.0000 9 10 0 3.9465 2.9928 4.2830 0.0000 10 10 0 9.8384 2.0088 11.0166 0.0000 11 10 0 11.7809 1.9125 11.5523 0.0000 12 10 0 9.6508 2.1085 9.5017 0.0000 13 10 0 4.4984 3.4171 -6.3166 0.0000 14 10 0 0.8060 2.7935 -5.1379 0.0000 0 11 0 11.8009 1.6154 -13.5718 0.0000 1 11 0 5.7895 1.3720 -4.9574 0.0000 2 11 0 5.0712 2.0697 6.5343 0.0000 3 11 0 10.5419 1.1262 -9.3833 0.0000 4 11 0 3.6000 1.5897 1.8287 0.0000 5 11 0 0.0000 2.0480 2.0660 0.0000 6 11 0 3.2443 2.1355 1.8159 0.0000 7 11 0 10.2472 1.2252 -8.5379 0.0000 8 11 0 10.8786 1.7238 -13.1002 0.0000 9 11 0 3.7350 3.1475 -5.8276 0.0000 10 11 0 0.0000 2.9060 0.1495 0.0000 11 11 0 6.1752 2.2837 -7.5593 0.0000 12 11 0 7.1977 2.5256 8.3216 0.0000 13 11 0 1.0813 3.2925 -3.2144 0.0000 0 12 0 10.6202 1.6274 -8.2313 0.0000 1 12 0 8.9079 1.7043 -7.0987 0.0000 2 12 0 5.5827 3.0598 8.0038 0.0000 3 12 0 0.0000 2.3419 6.1521 0.0000 4 12 0 8.2645 1.4060 7.5887 0.0000 5 12 0 8.1893 1.3371 7.3623 0.0000 6 12 0 6.5600 2.4578 -6.6135 0.0000 7 12 0 14.6339 1.4482 -13.5833 0.0000 8 12 0 0.0000 2.8737 0.7283 0.0000 9 12 0 0.0000 2.9751 -4.4338 0.0000 10 12 0 5.9923 2.8765 -3.7712 0.0000 11 12 0 6.5800 2.6458 -0.6999 0.0000 12 12 0 0.0000 3.2777 1.9044 0.0000 0 13 0 3.6869 2.6395 -1.6373 0.0000 1 13 0 18.8535 1.1692 -18.7777 0.0000 2 13 0 2.7888 2.5433 2.2278 0.0000 3 13 0 3.6126 1.9952 -1.3872 0.0000 4 13 0 13.4047 1.2240 11.1153 0.0000 5 13 0 19.0346 1.2143 -18.0009 0.0000 6 13 0 0.0000 3.5546 -0.8475 0.0000 7 13 0 8.5471 1.4649 -6.7563 0.0000 8 13 0 6.9917 2.3274 -1.0797 0.0000 9 13 0 10.3492 2.1971 -8.0316 0.0000 10 13 0 1.2223 3.2465 0.8810 0.0000 11 13 0 6.6488 2.8896 -7.1061 0.0000 0 14 0 11.3491 1.8315 -11.2022 0.0000 1 14 0 12.3518 2.2425 -13.0084 0.0000 2 14 0 1.2582 2.3773 1.3834 0.0000 3 14 0 0.0000 3.4064 -1.3818 0.0000 4 14 0 0.0000 2.4015 0.2141 0.0000 5 14 0 3.5610 3.4514 5.1486 0.0000 6 14 0 1.6203 2.5448 -1.0131 0.0000 7 14 0 6.8698 2.6328 2.0760 0.0000 8 14 0 4.0760 3.4479 -3.0318 0.0000 9 14 0 0.0000 3.2540 0.7271 0.0000 0 15 0 5.4471 2.5594 -4.2938 0.0000 1 15 0 7.0907 1.9374 5.6312 0.0000 2 15 0 7.7334 1.6511 6.5783 0.0000 3 15 0 6.5143 1.8238 4.3213 0.0000 4 15 0 5.7929 3.0172 6.1550 0.0000 5 15 0 0.0000 2.4623 -1.9780 0.0000 6 15 0 0.0000 3.2139 -2.0703 0.0000 7 15 0 4.6962 3.5557 3.4636 0.0000 0 16 0 4.1569 3.5740 4.1347 0.0000 1 16 0 0.0000 2.6426 -3.7913 0.0000 2 16 0 14.1035 1.4379 13.2410 0.0000 3 16 0 0.0000 2.9172 -5.1871 0.0000 4 0 1 38.0069 0.5069 -24.2505 29.9882 6 0 1 13.0292 0.2473 7.2864 10.1697 8 0 1 24.2284 0.6165 19.5860 13.2608 10 0 1 13.7492 0.4565 -7.1120 10.6371 12 0 1 17.1616 0.9946 15.5400 -7.3128 14 0 1 8.8552 1.2593 -2.8775 7.6715 16 0 1 9.9426 1.3780 1.9098 -9.6201 18 0 1 11.1497 1.8199 -3.8856 -11.2463 1 1 1 45.6019 0.5496 -22.1688 40.2711 2 1 1 112.6406 1.6351 104.9549 43.6072 3 1 1 45.5689 0.4431 12.7839 43.6958 4 1 1 17.9143 0.2010 18.1030 3.7834 5 1 1 13.5734 0.1714 -1.8573 13.1121 6 1 1 17.1157 0.2000 -6.6893 15.4068 7 1 1 6.8426 0.1927 4.7633 -4.5966 8 1 1 10.7860 0.1959 1.5190 -10.1363 9 1 1 13.0027 0.2990 -11.8796 -4.3237 10 1 1 9.8980 0.3659 8.7666 3.6967 11 1 1 25.3481 0.6695 -10.1127 -23.6620 12 1 1 15.4990 0.8168 -1.9138 -15.3064 13 1 1 7.7302 0.8525 3.8830 -6.0339 14 1 1 16.9877 0.7734 -15.9436 7.1767 15 1 1 5.3091 1.0148 -2.0432 -4.7321 16 1 1 2.4253 2.1694 0.8923 4.1141 17 1 1 9.0406 1.3589 8.4411 -0.7391 18 1 1 4.9241 1.6691 5.5783 0.7374 1 2 1 85.6308 0.9771 -80.4090 32.6818 2 2 1 69.5344 0.6861 -6.5073 -70.6087 3 2 1 29.9436 0.3151 -20.4535 21.9235 4 2 1 5.6584 0.1639 -5.0235 -1.8313 5 2 1 30.6774 0.3043 -13.2286 26.0975 6 2 1 41.7715 0.3993 -4.0780 -40.7684 7 2 1 27.6805 0.2830 26.9968 0.9700 8 2 1 16.9671 0.2160 5.4070 -16.1413 9 2 1 17.2736 0.2755 4.5795 17.0449 10 2 1 25.6568 0.6320 -4.9742 -25.2439 11 2 1 19.8116 0.6217 19.5944 6.1434 12 2 1 7.8900 0.8191 7.3001 2.9243 13 2 1 0.0000 1.5655 -0.0760 -1.6581 14 2 1 2.4081 1.7829 -2.9400 2.6768 15 2 1 6.7033 1.0301 0.7280 -6.0782 16 2 1 7.4107 1.0207 7.9553 0.8027 17 2 1 7.3507 1.2045 3.5475 -9.2876 18 2 1 6.3416 1.5552 -3.6727 -2.6877 1 3 1 5.9155 0.1596 5.9653 0.5366 2 3 1 37.2696 0.3652 24.7864 -27.0244 3 3 1 33.4766 0.3192 -24.5818 21.8111 4 3 1 28.4304 0.2888 -27.5778 3.3670 5 3 1 50.7557 0.4906 -3.1875 -48.8063 6 3 1 48.2952 0.4470 47.5232 3.1998 7 3 1 8.5097 0.2035 -0.9406 8.6791 8 3 1 10.4367 0.2363 -10.1418 3.0131 9 3 1 16.2212 0.3942 -15.8453 3.3102 10 3 1 46.8599 0.8872 47.0316 -5.3316 11 3 1 14.1100 0.6208 10.5195 -9.0110 12 3 1 22.7884 0.7577 -16.3688 -16.0667 13 3 1 1.1588 1.6787 0.2888 0.0039 14 3 1 4.0185 1.2759 1.0627 2.9088 15 3 1 4.0522 1.3914 5.1118 2.0532 16 3 1 13.5154 0.9126 -8.9996 -9.5597 17 3 1 3.1306 1.9692 2.9088 2.6528 18 3 1 2.1563 2.1517 -2.0737 0.4051 1 4 1 21.2707 0.2317 19.8906 9.0937 2 4 1 11.0120 0.1926 0.4351 -11.2536 3 4 1 40.3085 0.3809 -36.7124 12.5391 4 4 1 9.8704 0.1886 -9.0708 0.3090 5 4 1 15.8812 0.2087 12.5923 8.5500 6 4 1 17.3831 0.2282 14.2999 -10.7583 7 4 1 20.0040 0.2463 -15.9152 13.5601 8 4 1 14.8930 0.2701 -3.7927 14.6237 9 4 1 22.3720 0.3769 21.3194 -4.2995 10 4 1 8.5835 0.4756 -5.0018 -7.3216 11 4 1 12.9904 0.7452 -7.5057 -10.9386 12 4 1 11.4792 0.7704 0.4594 11.9636 13 4 1 7.5240 0.8551 6.5642 3.8296 14 4 1 3.1240 1.6243 -2.9557 -0.7833 15 4 1 6.3763 1.1107 -2.9337 -5.6962 16 4 1 8.7064 1.0133 7.2214 6.1161 17 4 1 5.6936 1.4031 1.6964 4.3668 18 4 1 5.0493 1.4035 -1.5577 4.9961 1 5 1 12.5932 0.1958 -12.0032 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