Skip to main content
. 2018 Aug 21;74(Pt 9):1302–1308. doi: 10.1107/S2056989018011131
x y z Uiso*/Ueq
N1A 0.70771 (12) 0.46409 (8) 0.2628 (2) 0.0562 (6)
O1A 1.07380 (14) 0.46983 (8) 0.9167 (3) 0.1060 (9)
C1A 1.11780 (15) 0.36157 (10) 0.9308 (3) 0.0550 (7)
C2A 1.14020 (18) 0.36671 (12) 0.7943 (4) 0.0746 (9)
H2AA 1.1228 0.3914 0.7378 0.090*
C3A 1.1869 (2) 0.33565 (16) 0.7463 (4) 0.0971 (12)
H3AA 1.2003 0.3390 0.6561 0.117*
C4A 1.2152 (2) 0.29859 (16) 0.8298 (5) 0.0997 (13)
H4AA 1.2483 0.2783 0.7958 0.120*
C5A 1.19497 (19) 0.29218 (12) 0.9589 (5) 0.0857 (11)
H5AA 1.2139 0.2672 1.0128 0.103*
C6A 1.14504 (16) 0.32293 (10) 1.0144 (3) 0.0630 (8)
C7A 1.12271 (18) 0.31728 (11) 1.1474 (3) 0.0716 (9)
H7AA 1.1408 0.2923 1.2021 0.086*
C8A 1.07435 (17) 0.34759 (10) 1.2011 (3) 0.0618 (8)
C9A 1.0514 (2) 0.34237 (12) 1.3384 (3) 0.0852 (11)
H9AA 1.0695 0.3179 1.3952 0.102*
C10A 1.0038 (2) 0.37244 (14) 1.3864 (4) 0.0945 (12)
H10A 0.9897 0.3685 1.4759 0.113*
C11A 0.9754 (2) 0.40949 (12) 1.3031 (4) 0.0855 (11)
H11A 0.9417 0.4295 1.3369 0.103*
C12A 0.99626 (18) 0.41645 (10) 1.1742 (3) 0.0669 (8)
H12A 0.9772 0.4415 1.1210 0.080*
C13A 1.04704 (15) 0.38610 (9) 1.1177 (3) 0.0531 (7)
C14A 1.06970 (14) 0.39254 (9) 0.9843 (3) 0.0490 (7)
C15A 1.04172 (16) 0.43341 (10) 0.8980 (3) 0.0575 (7)
C16A 0.97565 (15) 0.42839 (10) 0.7923 (3) 0.0572 (7)
H16A 0.9504 0.4005 0.7855 0.069*
C17A 0.95048 (14) 0.46190 (9) 0.7064 (3) 0.0517 (7)
H17A 0.9775 0.4891 0.7176 0.062*
C18A 0.88611 (14) 0.46221 (9) 0.5960 (2) 0.0461 (6)
C19A 0.87537 (15) 0.49921 (9) 0.5044 (3) 0.0582 (8)
H19A 0.9082 0.5239 0.5170 0.070*
C20A 0.81701 (16) 0.50011 (10) 0.3950 (3) 0.0629 (8)
H20A 0.8113 0.5250 0.3337 0.075*
C21A 0.76707 (14) 0.46405 (9) 0.3766 (3) 0.0486 (7)
C22A 0.77644 (15) 0.42742 (9) 0.4683 (3) 0.0524 (7)
H22A 0.7428 0.4031 0.4571 0.063*
C23A 0.83510 (15) 0.42646 (9) 0.5763 (3) 0.0522 (7)
H23A 0.8407 0.4015 0.6370 0.063*
C24A 0.71655 (16) 0.46292 (9) 0.1192 (3) 0.0527 (7)
C25A 0.78105 (17) 0.46512 (10) 0.0569 (3) 0.0629 (8)
H25A 0.8278 0.4673 0.1110 0.075*
C26A 0.7740 (2) 0.46406 (11) −0.0876 (3) 0.0766 (9)
H26A 0.8169 0.4656 −0.1320 0.092*
C27A 0.7054 (2) 0.46071 (11) −0.1686 (3) 0.0818 (10)
H27A 0.7028 0.4605 −0.2665 0.098*
C28A 0.6409 (2) 0.45763 (10) −0.1087 (3) 0.0736 (9)
H28A 0.5947 0.4549 −0.1645 0.088*
C29A 0.64597 (16) 0.45865 (9) 0.0391 (3) 0.0562 (7)
C30A 0.59190 (16) 0.45608 (9) 0.1376 (3) 0.0596 (8)
C31A 0.51464 (19) 0.45214 (11) 0.1233 (4) 0.0817 (10)
H31A 0.4871 0.4494 0.0341 0.098*
C32A 0.4791 (2) 0.45237 (11) 0.2415 (5) 0.0918 (12)
H32A 0.4274 0.4490 0.2318 0.110*
C33A 0.5186 (2) 0.45750 (11) 0.3751 (5) 0.0856 (11)
H33A 0.4929 0.4581 0.4532 0.103*
C34A 0.59657 (18) 0.46183 (10) 0.3946 (4) 0.0707 (9)
H34A 0.6235 0.4658 0.4838 0.085*
C35A 0.63152 (16) 0.45997 (9) 0.2741 (3) 0.0573 (7)
N1B 0.75504 (13) 0.31672 (7) 0.7498 (2) 0.0545 (6)
O1B 0.39724 (14) 0.25060 (8) 0.0493 (3) 0.1037 (9)
C1B 0.38794 (16) 0.35263 (10) −0.0405 (3) 0.0588 (8)
C2B 0.4305 (2) 0.33541 (13) −0.1434 (4) 0.0877 (11)
H2BA 0.4566 0.3081 −0.1266 0.105*
C3B 0.4336 (3) 0.35821 (17) −0.2660 (4) 0.1139 (14)
H3BA 0.4606 0.3459 −0.3334 0.137*
C4B 0.3965 (3) 0.40018 (16) −0.2928 (4) 0.1061 (13)
H4BA 0.4003 0.4158 −0.3763 0.127*
C5B 0.3555 (2) 0.41782 (12) −0.1987 (4) 0.0840 (10)
H5BA 0.3311 0.4456 −0.2181 0.101*
C6B 0.34842 (17) 0.39491 (10) −0.0695 (3) 0.0614 (8)
C7B 0.30545 (17) 0.41207 (10) 0.0289 (3) 0.0661 (8)
H7BA 0.2797 0.4394 0.0095 0.079*
C8B 0.29961 (16) 0.38992 (10) 0.1545 (3) 0.0600 (8)
C9B 0.25652 (18) 0.40812 (12) 0.2558 (4) 0.0821 (10)
H9BA 0.2306 0.4355 0.2373 0.099*
C10B 0.2529 (2) 0.38588 (15) 0.3791 (4) 0.0962 (12)
H10B 0.2253 0.3984 0.4452 0.115*
C11B 0.2903 (2) 0.34412 (14) 0.4084 (4) 0.0887 (11)
H11B 0.2870 0.3293 0.4935 0.106*
C12B 0.33094 (17) 0.32540 (11) 0.3147 (3) 0.0686 (8)
H12B 0.3545 0.2974 0.3352 0.082*
C13B 0.33845 (15) 0.34761 (9) 0.1845 (3) 0.0533 (7)
C14B 0.38207 (15) 0.32977 (9) 0.0867 (3) 0.0530 (7)
C15B 0.42182 (17) 0.28463 (10) 0.1130 (3) 0.0627 (8)
C16B 0.48985 (16) 0.28167 (10) 0.2149 (3) 0.0619 (8)
H16B 0.5164 0.2543 0.2208 0.074*
C17B 0.51593 (15) 0.31550 (10) 0.2990 (3) 0.0565 (7)
H17B 0.4913 0.3434 0.2839 0.068*
C18B 0.57872 (15) 0.31449 (9) 0.4128 (3) 0.0525 (7)
C19B 0.62943 (16) 0.27845 (10) 0.4343 (3) 0.0636 (8)
H19B 0.6250 0.2537 0.3724 0.076*
C20B 0.68616 (16) 0.27895 (9) 0.5463 (3) 0.0609 (8)
H20B 0.7189 0.2543 0.5606 0.073*
C21B 0.69482 (15) 0.31594 (9) 0.6380 (3) 0.0513 (7)
C22B 0.64470 (16) 0.35165 (9) 0.6181 (3) 0.0586 (8)
H22B 0.6495 0.3765 0.6796 0.070*
C23B 0.58778 (15) 0.35067 (9) 0.5079 (3) 0.0586 (8)
H23B 0.5542 0.3750 0.4963 0.070*
C24B 0.82957 (16) 0.30586 (9) 0.7360 (3) 0.0538 (7)
C25B 0.86218 (18) 0.29651 (10) 0.6159 (3) 0.0651 (8)
H25B 0.8338 0.2960 0.5271 0.078*
C26B 0.93814 (19) 0.28801 (10) 0.6323 (4) 0.0746 (9)
H26B 0.9611 0.2813 0.5530 0.089*
C27B 0.98123 (19) 0.28918 (10) 0.7642 (4) 0.0788 (10)
H27B 1.0322 0.2829 0.7722 0.095*
C28B 0.94911 (19) 0.29957 (10) 0.8828 (4) 0.0728 (9)
H28B 0.9781 0.3008 0.9708 0.087*
C29B 0.87234 (17) 0.30820 (9) 0.8695 (3) 0.0584 (8)
C30B 0.82245 (18) 0.32079 (9) 0.9691 (3) 0.0606 (8)
C31B 0.8318 (2) 0.32666 (11) 1.1151 (3) 0.0823 (10)
H31B 0.8786 0.3231 1.1679 0.099*
C32B 0.7706 (3) 0.33779 (12) 1.1797 (4) 0.0923 (12)
H32B 0.7765 0.3415 1.2773 0.111*
C33B 0.7005 (2) 0.34362 (11) 1.1031 (4) 0.0844 (11)
H33B 0.6603 0.3516 1.1500 0.101*
C34B 0.68903 (19) 0.33782 (9) 0.9578 (3) 0.0667 (8)
H34B 0.6419 0.3416 0.9060 0.080*
C35B 0.75101 (17) 0.32615 (9) 0.8929 (3) 0.0559 (7)