x | y | z | Uiso*/Ueq | Occ. (<1) | |
O1 | 0.3098 (2) | 0.1914 (7) | 0.7411 (7) | 0.0920 (13) | |
O2 | 0.4326 (4) | −0.2905 (9) | 0.9178 (11) | 0.152 (3) | |
O3 | 0.4652 (2) | 0.2679 (10) | 0.7637 (8) | 0.0988 (14) | |
O4A | 0.2323 (7) | 0.485 (3) | 0.5340 (18) | 0.090 (4) | 0.589 (9) |
O4B | 0.2402 (8) | 0.476 (4) | 0.638 (2) | 0.068 (4) | 0.411 (9) |
C5 | 0.3777 (5) | −0.1093 (15) | 0.9332 (13) | 0.116 (3) | |
C6 | 0.3606 (3) | 0.0062 (11) | 0.7108 (10) | 0.0822 (15) | |
C7 | 0.4216 (3) | 0.1300 (14) | 0.6082 (9) | 0.0837 (16) | |
C8 | 0.3960 (3) | 0.2985 (17) | 0.4253 (8) | 0.0933 (19) | |
C9 | 0.3317 (3) | 0.3656 (15) | 0.3939 (10) | 0.096 (2) | |
C10 | 0.2796 (3) | 0.2768 (14) | 0.5335 (12) | 0.0946 (17) | |
C11A | 0.1683 (5) | 0.409 (3) | 0.605 (3) | 0.097 (4) | 0.589 (9) |
C11B | 0.1941 (7) | 0.406 (4) | 0.797 (4) | 0.107 (6) | 0.411 (9) |
C12A | 0.1400 (7) | 0.603 (3) | 0.754 (2) | 0.078 (4) | 0.589 (9) |
C12B | 0.1432 (11) | 0.611 (4) | 0.826 (4) | 0.078 (4) | 0.411 (9) |
C13A | 0.1743 (7) | 0.635 (3) | 0.960 (2) | 0.108 (4) | 0.589 (9) |
C13B | 0.1432 (12) | 0.747 (5) | 1.019 (4) | 0.108 (4) | 0.411 (9) |
C14A | 0.1520 (9) | 0.811 (4) | 1.107 (3) | 0.153 (8) | 0.589 (9) |
C14B | 0.0960 (16) | 0.938 (7) | 1.038 (5) | 0.153 (8) | 0.411 (9) |
C15A | 0.0936 (10) | 0.947 (4) | 1.041 (3) | 0.143 (8) | 0.589 (9) |
C15B | 0.0485 (15) | 0.990 (5) | 0.867 (4) | 0.143 (8) | 0.411 (9) |
C16A | 0.0592 (8) | 0.927 (3) | 0.837 (3) | 0.109 (4) | 0.589 (9) |
C16B | 0.0481 (10) | 0.852 (4) | 0.674 (3) | 0.109 (4) | 0.411 (9) |
C17A | 0.0842 (9) | 0.750 (3) | 0.696 (3) | 0.095 (4) | 0.589 (9) |
C17B | 0.0940 (15) | 0.661 (5) | 0.659 (5) | 0.095 (4) | 0.411 (9) |
H2 | 0.4679 | −0.2355 | 0.9822 | 0.1820* | |
H3 | 0.4543 | 0.4176 | 0.7592 | 0.1185* | |
H51 | 0.3919 | 0.0215 | 1.0387 | 0.1391* | |
H52 | 0.3374 | −0.1926 | 0.9836 | 0.1391* | |
H6 | 0.3411 | −0.1243 | 0.6103 | 0.0986* | |
H7 | 0.4491 | −0.0040 | 0.5463 | 0.1005* | |
H8 | 0.4271 | 0.3589 | 0.3291 | 0.1120* | |
H9 | 0.3188 | 0.4743 | 0.2779 | 0.1150* | |
H10A | 0.2558 | 0.1336 | 0.4596 | 0.1135* | 0.589 (9) |
H10B | 0.2496 | 0.1490 | 0.4601 | 0.1135* | 0.411 (9) |
H11A | 0.1737 | 0.2499 | 0.6832 | 0.1165* | 0.589 (9) |
H11B | 0.1361 | 0.3836 | 0.4779 | 0.1165* | 0.589 (9) |
H11C | 0.2197 | 0.3725 | 0.9365 | 0.1280* | 0.411 (9) |
H11D | 0.1701 | 0.2528 | 0.7494 | 0.1280* | 0.411 (9) |
H13A | 0.2127 | 0.5360 | 1.0006 | 0.1298* | 0.589 (9) |
H13B | 0.1750 | 0.7105 | 1.1365 | 0.1298* | 0.411 (9) |
H14A | 0.1753 | 0.8367 | 1.2442 | 0.1836* | 0.589 (9) |
H14B | 0.0965 | 1.0323 | 1.1672 | 0.1836* | 0.411 (9) |
H15A | 0.0767 | 1.0598 | 1.1409 | 0.1720* | 0.589 (9) |
H15B | 0.0164 | 1.1182 | 0.8812 | 0.1720* | 0.411 (9) |
H16A | 0.0211 | 1.0264 | 0.7962 | 0.1307* | 0.589 (9) |
H16B | 0.0168 | 0.8893 | 0.5555 | 0.1307* | 0.411 (9) |
H17A | 0.0621 | 0.7311 | 0.5564 | 0.1141* | 0.589 (9) |
H17B | 0.0920 | 0.5625 | 0.5324 | 0.1141* | 0.411 (9) |