x | y | z | Uiso*/Ueq | ||
O1 | 0.7000 (9) | 0.2747 (4) | 1.1228 (2) | 0.127 (2) | |
O2 | 0.2109 (5) | 0.5554 (3) | 0.68677 (10) | 0.0712 (10) | |
O3 | 0.0663 (6) | 0.3910 (4) | 0.68208 (13) | 0.0865 (12) | |
C1 | 0.4287 (7) | 0.3773 (4) | 1.02722 (13) | 0.0568 (11) | |
H1A | 0.3012 | 0.3872 | 1.0216 | 0.068* | |
H1B | 0.4687 | 0.3118 | 1.0075 | 0.068* | |
C2 | 0.4602 (8) | 0.3508 (4) | 1.08081 (14) | 0.0692 (14) | |
H2A | 0.3999 | 0.4094 | 1.1005 | 0.083* | |
H2B | 0.4059 | 0.2762 | 1.0884 | 0.083* | |
C3 | 0.6490 (8) | 0.3471 (4) | 1.09523 (16) | 0.0674 (14) | |
C4 | 0.7745 (6) | 0.4361 (3) | 1.07509 (13) | 0.0498 (10) | |
C5 | 0.7231 (6) | 0.4658 (3) | 1.02182 (11) | 0.0415 (8) | |
H5 | 0.7540 | 0.3957 | 1.0031 | 0.050* | |
C6 | 0.8379 (6) | 0.5589 (3) | 0.99999 (13) | 0.0482 (9) | |
H6A | 0.9620 | 0.5455 | 1.0091 | 0.058* | |
H6B | 0.8022 | 0.6339 | 1.0131 | 0.058* | |
C7 | 0.8213 (5) | 0.5604 (3) | 0.94485 (12) | 0.0443 (8) | |
H7A | 0.8673 | 0.4876 | 0.9319 | 0.053* | |
H7B | 0.8953 | 0.6228 | 0.9319 | 0.053* | |
C8 | 0.6322 (5) | 0.5770 (3) | 0.92684 (11) | 0.0347 (7) | |
C9 | 0.5071 (5) | 0.4933 (3) | 0.95387 (10) | 0.0372 (8) | |
H9 | 0.5416 | 0.4159 | 0.9420 | 0.045* | |
C10 | 0.5260 (5) | 0.4859 (3) | 1.01054 (11) | 0.0420 (8) | |
C11 | 0.3177 (5) | 0.5085 (4) | 0.93680 (12) | 0.0460 (9) | |
H11A | 0.2746 | 0.5839 | 0.9478 | 0.055* | |
H11B | 0.2436 | 0.4494 | 0.9522 | 0.055* | |
C12 | 0.2954 (5) | 0.5006 (3) | 0.88168 (12) | 0.0424 (8) | |
H12A | 0.3119 | 0.4204 | 0.8715 | 0.051* | |
H12B | 0.1743 | 0.5235 | 0.8730 | 0.051* | |
C13 | 0.4255 (5) | 0.5761 (3) | 0.85450 (11) | 0.0326 (7) | |
H13 | 0.3992 | 0.6569 | 0.8634 | 0.039* | |
C14 | 0.6178 (4) | 0.5509 (3) | 0.87041 (11) | 0.0321 (7) | |
C15 | 0.7510 (5) | 0.6247 (3) | 0.84160 (12) | 0.0410 (8) | |
H15A | 0.7459 | 0.7039 | 0.8539 | 0.049* | |
H15B | 0.8708 | 0.5953 | 0.8478 | 0.049* | |
C16 | 0.7197 (5) | 0.6269 (4) | 0.78673 (12) | 0.0457 (9) | |
H16A | 0.7982 | 0.6842 | 0.7718 | 0.055* | |
H16B | 0.7496 | 0.5514 | 0.7730 | 0.055* | |
C17 | 0.5299 (5) | 0.6555 (3) | 0.77439 (12) | 0.0405 (8) | |
C18 | 0.4109 (4) | 0.5670 (3) | 0.79938 (11) | 0.0336 (7) | |
H18 | 0.4567 | 0.4900 | 0.7903 | 0.040* | |
C19 | 0.2307 (5) | 0.5807 (3) | 0.77408 (12) | 0.0415 (8) | |
H19 | 0.1522 | 0.6334 | 0.7925 | 0.050* | |
C20 | 0.1359 (5) | 0.4732 (3) | 0.76020 (13) | 0.0460 (9) | |
C21 | 0.2797 (6) | 0.6321 (4) | 0.72350 (13) | 0.0522 (10) | |
H21 | 0.2275 | 0.7099 | 0.7198 | 0.063* | |
C22 | 0.4785 (6) | 0.6384 (4) | 0.72141 (12) | 0.0504 (10) | |
H22A | 0.5178 | 0.7034 | 0.7013 | 0.060* | |
H22B | 0.5291 | 0.5670 | 0.7083 | 0.060* | |
C30 | 0.1290 (6) | 0.4657 (5) | 0.70646 (16) | 0.0625 (13) | |
C29 | 0.0717 (5) | 0.3894 (4) | 0.78608 (15) | 0.0525 (10) | |
H29A | 0.0215 | 0.3248 | 0.7706 | 0.063* | |
H29B | 0.0754 | 0.3932 | 0.8203 | 0.063* | |
C26 | 0.5821 (6) | 0.7027 (3) | 0.93685 (12) | 0.0470 (9) | |
H26A | 0.6189 | 0.7235 | 0.9696 | 0.071* | |
H26B | 0.4546 | 0.7118 | 0.9339 | 0.071* | |
H26C | 0.6411 | 0.7523 | 0.9134 | 0.071* | |
C28 | 0.4863 (6) | 0.7796 (3) | 0.78893 (14) | 0.0491 (9) | |
H28A | 0.5315 | 0.7947 | 0.8214 | 0.074* | |
H28B | 0.3587 | 0.7905 | 0.7886 | 0.074* | |
H28C | 0.5410 | 0.8324 | 0.7660 | 0.074* | |
C27 | 0.6651 (5) | 0.4251 (3) | 0.85928 (11) | 0.0382 (8) | |
H27A | 0.6767 | 0.4150 | 0.8243 | 0.057* | |
H27B | 0.5721 | 0.3750 | 0.8715 | 0.057* | |
H27C | 0.7765 | 0.4057 | 0.8750 | 0.057* | |
C25 | 0.4458 (7) | 0.5894 (4) | 1.03594 (13) | 0.0546 (11) | |
H25A | 0.3345 | 0.6096 | 1.0203 | 0.082* | |
H25B | 0.5271 | 0.6540 | 1.0338 | 0.082* | |
H25C | 0.4243 | 0.5709 | 1.0699 | 0.082* | |
C24 | 0.7708 (7) | 0.5395 (4) | 1.10971 (13) | 0.0584 (12) | |
H24A | 0.6501 | 0.5677 | 1.1127 | 0.088* | |
H24B | 0.8460 | 0.6002 | 1.0969 | 0.088* | |
H24C | 0.8140 | 0.5161 | 1.1415 | 0.088* | |
C23 | 0.9581 (8) | 0.3866 (5) | 1.07703 (17) | 0.0815 (18) | |
H23A | 0.9834 | 0.3605 | 1.1099 | 0.122* | |
H23B | 1.0434 | 0.4453 | 1.0677 | 0.122* | |
H23C | 0.9665 | 0.3220 | 1.0547 | 0.122* |