x | y | z | Uiso*/Ueq | ||
S1 | 1.10290 (3) | −0.14637 (3) | 0.38774 (2) | 0.02184 (10) | |
S2 | 0.97356 (3) | −0.08216 (3) | 0.33328 (2) | 0.01709 (9) | |
S3 | 0.91337 (3) | 0.40012 (3) | 0.40152 (3) | 0.02362 (10) | |
O1 | 1.08885 (10) | −0.18335 (9) | 0.67591 (8) | 0.0223 (3) | |
O2 | 0.77376 (8) | −0.09984 (8) | 0.61157 (7) | 0.0141 (2) | |
O3 | 0.69383 (9) | −0.08629 (9) | 0.74184 (7) | 0.0190 (2) | |
O4 | 0.85790 (9) | −0.16775 (8) | 0.88174 (7) | 0.0140 (2) | |
H4 | 0.8699 (17) | −0.2254 (7) | 0.9016 (13) | 0.021* | |
O5 | 1.11125 (9) | 0.14154 (8) | 0.55597 (7) | 0.0179 (2) | |
O6 | 0.86120 (9) | 0.12479 (8) | 0.64747 (7) | 0.0158 (2) | |
N1 | 0.99720 (10) | −0.04020 (10) | 0.70173 (8) | 0.0128 (3) | |
H1 | 0.9652 (14) | 0.0126 (9) | 0.6798 (12) | 0.015* | |
N2 | 1.00458 (10) | 0.00984 (9) | 0.52676 (8) | 0.0121 (2) | |
H2 | 0.9444 (8) | −0.0082 (14) | 0.5038 (12) | 0.014* | |
N3 | 0.83857 (10) | 0.13784 (10) | 0.50282 (8) | 0.0138 (3) | |
H3 | 0.7955 (12) | 0.1335 (15) | 0.4584 (8) | 0.017* | |
C1 | 1.05386 (12) | −0.10227 (12) | 0.65205 (10) | 0.0143 (3) | |
C2 | 1.07489 (12) | −0.06840 (11) | 0.55727 (9) | 0.0131 (3) | |
H2A | 1.1482 | −0.0423 | 0.5537 | 0.016* | |
C3 | 1.06714 (13) | −0.16258 (12) | 0.50086 (10) | 0.0174 (3) | |
H3A | 0.9943 | −0.1877 | 0.5034 | 0.021* | |
H3B | 1.1128 | −0.2151 | 0.5262 | 0.021* | |
C4 | 0.88346 (14) | −0.18723 (13) | 0.31638 (11) | 0.0202 (3) | |
H4A | 0.8850 | −0.2082 | 0.2548 | 0.024* | |
H4B | 0.9052 | −0.2453 | 0.3524 | 0.024* | |
C5 | 0.77251 (12) | −0.15466 (13) | 0.34132 (11) | 0.0190 (3) | |
H5A | 0.7542 | −0.0927 | 0.3091 | 0.023* | |
H5B | 0.7225 | −0.2079 | 0.3240 | 0.023* | |
C6 | 0.76184 (12) | −0.13526 (13) | 0.43705 (10) | 0.0173 (3) | |
H6 | 0.7980 | −0.1793 | 0.4752 | 0.021* | |
C7 | 0.70632 (12) | −0.06202 (12) | 0.47258 (10) | 0.0162 (3) | |
H7 | 0.6720 | −0.0170 | 0.4341 | 0.019* | |
C8 | 0.69224 (12) | −0.04303 (12) | 0.56827 (10) | 0.0154 (3) | |
H8 | 0.6227 | −0.0704 | 0.5865 | 0.018* | |
C9 | 0.76158 (12) | −0.12126 (11) | 0.69723 (10) | 0.0136 (3) | |
C10 | 0.84280 (12) | −0.19799 (11) | 0.72498 (10) | 0.0138 (3) | |
H10A | 0.8877 | −0.2133 | 0.6743 | 0.017* | |
H10B | 0.8059 | −0.2608 | 0.7409 | 0.017* | |
C11 | 0.91409 (12) | −0.16801 (11) | 0.80094 (9) | 0.0127 (3) | |
H11 | 0.9724 | −0.2180 | 0.8051 | 0.015* | |
C12 | 0.96190 (12) | −0.06200 (11) | 0.79096 (9) | 0.0125 (3) | |
H12 | 0.9029 | −0.0143 | 0.8019 | 0.015* | |
C13 | 1.04416 (12) | −0.03790 (11) | 0.86101 (10) | 0.0146 (3) | |
H13 | 1.0124 | −0.0559 | 0.9182 | 0.017* | |
C14 | 1.06664 (13) | 0.07539 (12) | 0.86315 (10) | 0.0184 (3) | |
H14A | 1.1138 | 0.0927 | 0.8144 | 0.022* | |
H14B | 1.0002 | 0.1125 | 0.8548 | 0.022* | |
C15 | 1.11702 (14) | 0.10927 (13) | 0.94810 (11) | 0.0222 (3) | |
H15A | 1.0677 | 0.0988 | 0.9960 | 0.033* | |
H15B | 1.1350 | 0.1808 | 0.9443 | 0.033* | |
H15C | 1.1807 | 0.0700 | 0.9585 | 0.033* | |
C16 | 1.14602 (12) | −0.09806 (13) | 0.85283 (10) | 0.0184 (3) | |
H16A | 1.1848 | −0.0752 | 0.8017 | 0.028* | |
H16B | 1.1296 | −0.1697 | 0.8467 | 0.028* | |
H16C | 1.1888 | −0.0878 | 0.9048 | 0.028* | |
C17 | 1.02739 (12) | 0.10824 (11) | 0.52881 (9) | 0.0134 (3) | |
C18 | 0.94399 (12) | 0.17890 (11) | 0.49209 (10) | 0.0138 (3) | |
H18 | 0.9480 | 0.2442 | 0.5241 | 0.017* | |
C19 | 0.80478 (12) | 0.11430 (11) | 0.58346 (10) | 0.0141 (3) | |
C20 | 0.69604 (12) | 0.06994 (12) | 0.59060 (10) | 0.0160 (3) | |
H20A | 0.6486 | 0.1068 | 0.5510 | 0.019* | |
H20B | 0.6701 | 0.0797 | 0.6505 | 0.019* | |
C21 | 0.96752 (13) | 0.19916 (11) | 0.39575 (10) | 0.0158 (3) | |
H21A | 1.0409 | 0.2224 | 0.3904 | 0.019* | |
H21B | 0.9613 | 0.1351 | 0.3634 | 0.019* | |
C22 | 0.89580 (13) | 0.27705 (12) | 0.35353 (10) | 0.0168 (3) | |
H22A | 0.8220 | 0.2558 | 0.3605 | 0.020* | |
H22B | 0.9112 | 0.2807 | 0.2907 | 0.020* | |
C23 | 0.82077 (15) | 0.46899 (14) | 0.33643 (12) | 0.0250 (4) | |
H23A | 0.8190 | 0.5393 | 0.3554 | 0.037* | |
H23B | 0.7510 | 0.4392 | 0.3431 | 0.037* | |
H23C | 0.8419 | 0.4659 | 0.2754 | 0.037* |