x | y | z | Uiso*/Ueq | ||
O1 | 0.3753 (2) | 0.28357 (6) | 0.50789 (6) | 0.0563 (4) | |
O2 | 0.36921 (18) | 0.62946 (6) | 0.31330 (6) | 0.0438 (3) | |
C1 | 0.4030 (2) | 0.27970 (9) | 0.45038 (8) | 0.0374 (4) | |
C2 | 0.4045 (2) | 0.33580 (9) | 0.40938 (8) | 0.0377 (4) | |
H2 | 0.4199 | 0.3314 | 0.3647 | 0.045* | |
C3 | 0.3843 (2) | 0.39303 (9) | 0.43424 (9) | 0.0391 (4) | |
H3 | 0.3695 | 0.3943 | 0.4791 | 0.047* | |
C4 | 0.3530 (3) | 0.68540 (8) | 0.35105 (8) | 0.0404 (5) | |
H4A | 0.4567 | 0.6891 | 0.3830 | 0.049* | |
H4B | 0.2425 | 0.6836 | 0.3745 | 0.049* | |
C5 | 0.3465 (3) | 0.74114 (9) | 0.30660 (8) | 0.0410 (5) | |
H5A | 0.2375 | 0.7387 | 0.2769 | 0.049* | |
H5B | 0.4519 | 0.7403 | 0.2804 | 0.049* | |
C6 | 0.3451 (3) | 0.80230 (9) | 0.34415 (8) | 0.0407 (5) | |
H6A | 0.2424 | 0.8018 | 0.3716 | 0.049* | |
H6B | 0.4558 | 0.8048 | 0.3729 | 0.049* | |
C7 | 0.3323 (3) | 0.86063 (9) | 0.30226 (9) | 0.0485 (5) | |
H7A | 0.4293 | 0.8596 | 0.2723 | 0.058* | |
H7B | 0.2168 | 0.8600 | 0.2761 | 0.058* | |
C8 | 0.3457 (3) | 0.92128 (10) | 0.34037 (12) | 0.0625 (6) | |
H8A | 0.3372 | 0.9570 | 0.3107 | 0.094* | |
H8B | 0.4608 | 0.9227 | 0.3658 | 0.094* | |
H8C | 0.2480 | 0.9233 | 0.3692 | 0.094* | |
C11 | 0.4342 (2) | 0.21639 (9) | 0.42220 (8) | 0.0344 (4) | |
C12 | 0.4295 (2) | 0.20512 (9) | 0.35622 (8) | 0.0400 (4) | |
H12 | 0.4078 | 0.2388 | 0.3269 | 0.048* | |
C13 | 0.4562 (3) | 0.14507 (9) | 0.33307 (9) | 0.0481 (5) | |
H13 | 0.4541 | 0.1379 | 0.2880 | 0.058* | |
C14 | 0.4859 (3) | 0.09584 (10) | 0.37528 (10) | 0.0527 (5) | |
H14 | 0.5021 | 0.0546 | 0.3593 | 0.063* | |
C15 | 0.4920 (3) | 0.10636 (10) | 0.44094 (10) | 0.0544 (6) | |
H15 | 0.5140 | 0.0725 | 0.4701 | 0.065* | |
C16 | 0.4661 (3) | 0.16618 (9) | 0.46385 (9) | 0.0463 (5) | |
H16 | 0.4701 | 0.1731 | 0.5090 | 0.056* | |
C21 | 0.3818 (2) | 0.45381 (9) | 0.40194 (8) | 0.0366 (4) | |
C22 | 0.4064 (2) | 0.46178 (9) | 0.33614 (8) | 0.0419 (5) | |
H22 | 0.4264 | 0.4261 | 0.3103 | 0.050* | |
C23 | 0.4021 (3) | 0.52028 (9) | 0.30860 (9) | 0.0438 (5) | |
H23 | 0.4190 | 0.5246 | 0.2640 | 0.053* | |
C24 | 0.3730 (2) | 0.57350 (9) | 0.34540 (8) | 0.0373 (4) | |
C25 | 0.3491 (3) | 0.56698 (9) | 0.41056 (8) | 0.0422 (5) | |
H25 | 0.3308 | 0.6029 | 0.4363 | 0.051* | |
C26 | 0.3522 (3) | 0.50777 (9) | 0.43742 (9) | 0.0431 (5) | |
H26 | 0.3334 | 0.5036 | 0.4818 | 0.052* | |
O1A | 0.8034 (2) | 0.81245 (6) | 0.24815 (6) | 0.0549 (4) | |
O2A | 0.90510 (18) | 0.45190 (6) | 0.41506 (5) | 0.0432 (3) | |
C1A | 0.8272 (2) | 0.80873 (9) | 0.30728 (8) | 0.0386 (4) | |
C2A | 0.8414 (2) | 0.74769 (9) | 0.33972 (8) | 0.0383 (4) | |
H2A | 0.8414 | 0.7464 | 0.3853 | 0.046* | |
C3A | 0.8545 (2) | 0.69393 (9) | 0.30771 (8) | 0.0386 (4) | |
H3A | 0.8536 | 0.6969 | 0.2622 | 0.046* | |
C4A | 0.9039 (3) | 0.39658 (8) | 0.37602 (8) | 0.0407 (4) | |
H4A1 | 1.0081 | 0.3967 | 0.3493 | 0.049* | |
H4A2 | 0.7933 | 0.3951 | 0.3471 | 0.049* | |
C5A | 0.9124 (3) | 0.34046 (9) | 0.42018 (9) | 0.0422 (5) | |
H5A1 | 0.8057 | 0.3402 | 0.4457 | 0.051* | |
H5A2 | 1.0198 | 0.3438 | 0.4505 | 0.051* | |
C6A | 0.9201 (3) | 0.27920 (8) | 0.38292 (9) | 0.0448 (5) | |
H6A1 | 0.8104 | 0.2755 | 0.3538 | 0.054* | |
H6A2 | 1.0237 | 0.2806 | 0.3559 | 0.054* | |
C7A | 0.9362 (3) | 0.22144 (10) | 0.42529 (11) | 0.0575 (6) | |
H7A1 | 0.8292 | 0.2185 | 0.4505 | 0.069* | |
H7A2 | 1.0424 | 0.2259 | 0.4560 | 0.069* | |
C8A | 0.9535 (3) | 0.16114 (10) | 0.38681 (14) | 0.0798 (8) | |
H8A1 | 0.9630 | 0.1253 | 0.4163 | 0.120* | |
H8A2 | 1.0609 | 0.1633 | 0.3626 | 0.120* | |
H8A3 | 0.8477 | 0.1561 | 0.3568 | 0.120* | |
C11A | 0.8432 (2) | 0.86778 (9) | 0.34646 (8) | 0.0364 (4) | |
C12A | 0.8455 (3) | 0.86841 (9) | 0.41317 (8) | 0.0441 (5) | |
H12A | 0.8404 | 0.8300 | 0.4361 | 0.053* | |
C13A | 0.8553 (3) | 0.92462 (10) | 0.44644 (10) | 0.0533 (5) | |
H13A | 0.8548 | 0.9246 | 0.4920 | 0.064* | |
C14A | 0.8656 (3) | 0.98053 (10) | 0.41389 (10) | 0.0525 (5) | |
H14A | 0.8725 | 1.0190 | 0.4370 | 0.063* | |
C15A | 0.8661 (3) | 0.98060 (9) | 0.34781 (10) | 0.0512 (5) | |
H15A | 0.8751 | 1.0192 | 0.3254 | 0.061* | |
C16A | 0.8533 (3) | 0.92468 (9) | 0.31398 (9) | 0.0437 (5) | |
H16A | 0.8514 | 0.9251 | 0.2683 | 0.052* | |
C21A | 0.8699 (2) | 0.63097 (9) | 0.33500 (8) | 0.0367 (4) | |
C22A | 0.8770 (3) | 0.62003 (9) | 0.40134 (8) | 0.0412 (5) | |
H22A | 0.8715 | 0.6546 | 0.4299 | 0.049* | |
C23A | 0.8918 (3) | 0.56028 (9) | 0.42609 (9) | 0.0431 (5) | |
H23A | 0.8994 | 0.5542 | 0.4714 | 0.052* | |
C24A | 0.8957 (2) | 0.50891 (8) | 0.38534 (8) | 0.0361 (4) | |
C25A | 0.8902 (2) | 0.51804 (9) | 0.31898 (8) | 0.0405 (5) | |
H25A | 0.8943 | 0.4833 | 0.2906 | 0.049* | |
C26A | 0.8787 (3) | 0.57867 (9) | 0.29517 (8) | 0.0420 (5) | |
H26A | 0.8766 | 0.5849 | 0.2500 | 0.050* |