x | y | z | Uiso*/Ueq | Occ. (<1) | |
O2A | 0.2156 (5) | 0.6030 (5) | 0.0119 (3) | 0.0541 (13) | 0.681 (9) |
C16A | 0.1025 (6) | 0.5890 (7) | 0.0772 (5) | 0.081 (2) | 0.681 (9) |
H16A | 0.0614 | 0.5153 | 0.0787 | 0.121* | 0.681 (9) |
H16B | 0.0412 | 0.6563 | 0.0550 | 0.121* | 0.681 (9) |
H16C | 0.1282 | 0.5862 | 0.1420 | 0.121* | 0.681 (9) |
O2B | 0.1539 (9) | 0.5492 (8) | 0.0303 (7) | 0.054 (3) | 0.319 (9) |
C16B | 0.1933 (16) | 0.6617 (11) | 0.0412 (15) | 0.091 (5) | 0.319 (9) |
H16D | 0.2672 | 0.6479 | 0.0827 | 0.136* | 0.319 (9) |
H16E | 0.1211 | 0.6993 | 0.0706 | 0.136* | 0.319 (9) |
H16F | 0.2181 | 0.7137 | −0.0222 | 0.136* | 0.319 (9) |
O1 | 0.33194 (18) | 0.44978 (17) | 0.17638 (13) | 0.0552 (5) | |
O3 | 0.2267 (2) | 0.5264 (2) | −0.15835 (14) | 0.0758 (7) | |
H3 | 0.1715 | 0.5729 | −0.1418 | 0.114* | |
O4 | 0.39213 (19) | 0.34365 (19) | −0.18117 (13) | 0.0630 (6) | |
O5 | 0.52258 (19) | 0.20267 (18) | −0.02531 (14) | 0.0594 (5) | |
H5 | 0.5487 | 0.1629 | 0.0281 | 0.089* | |
O6 | 0.57099 (19) | 0.15879 (17) | 0.15881 (14) | 0.0604 (6) | |
O7 | 0.52849 (17) | 0.21483 (16) | 0.33769 (13) | 0.0507 (5) | |
C1 | 0.3942 (2) | 0.3804 (2) | 0.25738 (19) | 0.0439 (6) | |
C2 | 0.3477 (3) | 0.4194 (2) | 0.0884 (2) | 0.0485 (7) | |
C3 | 0.2788 (3) | 0.4914 (3) | 0.0111 (2) | 0.0583 (8) | |
C4 | 0.2931 (3) | 0.4636 (3) | −0.0788 (2) | 0.0553 (7) | |
C5 | 0.3765 (3) | 0.3673 (3) | −0.09125 (19) | 0.0488 (7) | |
C6 | 0.4439 (2) | 0.2966 (2) | −0.0127 (2) | 0.0463 (7) | |
C7 | 0.4305 (2) | 0.3227 (2) | 0.07893 (19) | 0.0423 (6) | |
C8 | 0.4973 (2) | 0.2472 (2) | 0.1637 (2) | 0.0451 (6) | |
C9 | 0.4720 (2) | 0.2829 (2) | 0.25352 (19) | 0.0430 (6) | |
C10 | 0.3644 (2) | 0.4280 (2) | 0.34344 (19) | 0.0413 (6) | |
C11 | 0.3612 (3) | 0.5518 (2) | 0.3333 (2) | 0.0524 (7) | |
H11 | 0.3771 | 0.6056 | 0.2718 | 0.063* | |
C12 | 0.3346 (3) | 0.5944 (3) | 0.4150 (3) | 0.0644 (9) | |
H12 | 0.3342 | 0.6770 | 0.4087 | 0.077* | |
C13 | 0.3085 (3) | 0.5153 (3) | 0.5058 (3) | 0.0695 (9) | |
H13 | 0.2911 | 0.5447 | 0.5607 | 0.083* | |
C14 | 0.3080 (3) | 0.3933 (3) | 0.5155 (2) | 0.0652 (9) | |
H14 | 0.2881 | 0.3403 | 0.5767 | 0.078* | |
C15 | 0.3369 (3) | 0.3492 (3) | 0.4351 (2) | 0.0492 (7) | |
H15 | 0.3380 | 0.2663 | 0.4422 | 0.059* | |
C17 | 0.2965 (3) | 0.2655 (4) | −0.1966 (3) | 0.0887 (12) | |
H17A | 0.2953 | 0.1933 | −0.1430 | 0.133* | |
H17B | 0.3188 | 0.2446 | −0.2571 | 0.133* | |
H17C | 0.2108 | 0.3058 | −0.2002 | 0.133* | |
C18 | 0.6633 (3) | 0.2394 (3) | 0.3434 (2) | 0.0677 (9) | |
H18A | 0.7160 | 0.2122 | 0.2942 | 0.102* | |
H18B | 0.6930 | 0.1976 | 0.4074 | 0.102* | |
H18C | 0.6719 | 0.3248 | 0.3326 | 0.102* | |
O11 | 0.17209 (16) | 0.07702 (15) | 0.40008 (13) | 0.0471 (5) | |
O12 | 0.34604 (18) | −0.09955 (16) | 0.38200 (13) | 0.0538 (5) | |
O13 | 0.4014 (2) | −0.13712 (18) | 0.20014 (14) | 0.0615 (6) | |
H1 | 0.4080 | −0.1414 | 0.1431 | 0.092* | |
O14 | 0.28707 (19) | 0.00309 (19) | 0.03475 (14) | 0.0652 (6) | |
O15 | 0.1047 (2) | 0.1880 (2) | 0.05288 (14) | 0.0686 (6) | |
H2 | 0.0590 | 0.2418 | 0.0681 | 0.103* | |
O17 | −0.06171 (16) | 0.33282 (17) | 0.35675 (14) | 0.0568 (5) | |
O16 | −0.01670 (19) | 0.30149 (18) | 0.17101 (14) | 0.0652 (6) | |
C21 | 0.0844 (2) | 0.1638 (2) | 0.4174 (2) | 0.0449 (7) | |
C22 | 0.2006 (2) | 0.0650 (2) | 0.30716 (19) | 0.0427 (6) | |
C23 | 0.2919 (2) | −0.0251 (2) | 0.29875 (19) | 0.0435 (6) | |
C24 | 0.3162 (2) | −0.0457 (2) | 0.2067 (2) | 0.0478 (7) | |
C25 | 0.2532 (3) | 0.0272 (3) | 0.1242 (2) | 0.0502 (7) | |
C26 | 0.1650 (3) | 0.1182 (3) | 0.1336 (2) | 0.0496 (7) | |
C27 | 0.1367 (2) | 0.1396 (2) | 0.22674 (19) | 0.0435 (6) | |
C28 | 0.0448 (2) | 0.2327 (2) | 0.2411 (2) | 0.0476 (7) | |
C29 | 0.0255 (2) | 0.2440 (2) | 0.3408 (2) | 0.0476 (7) | |
C30 | 0.0705 (2) | 0.1546 (2) | 0.5235 (2) | 0.0470 (7) | |
C31 | −0.0251 (3) | 0.2212 (3) | 0.5644 (2) | 0.0623 (8) | |
H31 | −0.0833 | 0.2744 | 0.5237 | 0.075* | |
C32 | −0.0339 (3) | 0.2089 (3) | 0.6642 (2) | 0.0686 (9) | |
H32 | −0.0974 | 0.2546 | 0.6903 | 0.082* | |
C33 | 0.0498 (3) | 0.1302 (3) | 0.7255 (2) | 0.0675 (9) | |
H33 | 0.0432 | 0.1225 | 0.7928 | 0.081* | |
C34 | 0.1440 (3) | 0.0619 (3) | 0.6870 (2) | 0.0675 (9) | |
H34 | 0.2010 | 0.0081 | 0.7284 | 0.081* | |
C35 | 0.1534 (3) | 0.0740 (3) | 0.5870 (2) | 0.0590 (8) | |
H35 | 0.2166 | 0.0273 | 0.5617 | 0.071* | |
C36 | 0.4841 (3) | −0.0855 (3) | 0.3886 (2) | 0.0706 (9) | |
H36A | 0.5339 | −0.1244 | 0.3451 | 0.106* | |
H36B | 0.5090 | −0.1215 | 0.4550 | 0.106* | |
H36C | 0.5022 | −0.0009 | 0.3703 | 0.106* | |
C37 | 0.1887 (4) | −0.0458 (4) | −0.0052 (3) | 0.1063 (14) | |
H37A | 0.1590 | −0.1180 | 0.0416 | 0.159* | |
H37B | 0.2233 | −0.0650 | −0.0641 | 0.159* | |
H37C | 0.1158 | 0.0119 | −0.0206 | 0.159* | |
C38 | −0.0057 (3) | 0.4495 (3) | 0.3365 (3) | 0.0771 (10) | |
H38A | 0.0523 | 0.4502 | 0.3875 | 0.116* | |
H38B | −0.0752 | 0.5102 | 0.3341 | 0.116* | |
H38C | 0.0433 | 0.4662 | 0.2743 | 0.116* |