x | y | z | Uiso*/Ueq | ||
O1 | 0.9158 (3) | 0.3357 (2) | 0.61833 (17) | 0.0491 (7) | |
O2 | 0.9122 (3) | 0.2281 (3) | 0.4337 (2) | 0.0669 (9) | |
H2 | 0.913 (6) | 0.209 (5) | 0.494 (4) | 0.10 (2)* | |
O3 | 0.3907 (3) | 0.1776 (2) | 0.49126 (19) | 0.0521 (7) | |
O4 | 0.3297 (3) | 0.2344 (2) | 0.73091 (18) | 0.0494 (7) | |
O5 | 0.6836 (3) | 0.4867 (3) | 0.9172 (2) | 0.0599 (8) | |
H5 | 0.680 (5) | 0.446 (5) | 0.971 (3) | 0.081 (18)* | |
O6 | 0.4041 (3) | 0.4066 (3) | 0.87839 (16) | 0.0475 (7) | |
O7 | 0.6399 (3) | 0.2797 (3) | 0.96522 (19) | 0.0672 (9) | |
O8 | 0.5552 (4) | 0.3419 (3) | 0.3044 (2) | 0.0729 (9) | |
O9 | 0.2353 (3) | 0.5058 (3) | 0.8094 (2) | 0.0594 (8) | |
O10 | −0.0418 (3) | 0.2759 (4) | 1.1522 (2) | 0.0881 (12) | |
N1 | 0.7470 (3) | 0.1413 (3) | 0.5736 (2) | 0.0465 (8) | |
C1 | 0.8099 (4) | 0.3994 (4) | 0.5738 (2) | 0.0451 (9) | |
H1 | 0.8112 | 0.4757 | 0.6018 | 0.054* | |
C2 | 0.8247 (5) | 0.4144 (4) | 0.4702 (3) | 0.0565 (11) | |
H2A | 0.7606 | 0.4707 | 0.4467 | 0.068* | |
H2B | 0.9135 | 0.4431 | 0.4594 | 0.068* | |
C3 | 0.8031 (4) | 0.3045 (4) | 0.4177 (3) | 0.0559 (11) | |
H3 | 0.8009 | 0.3239 | 0.3512 | 0.067* | |
C4 | 0.6623 (4) | 0.2487 (4) | 0.4374 (3) | 0.0474 (9) | |
C5 | 0.5815 (4) | 0.3212 (3) | 0.5059 (2) | 0.0418 (8) | |
H5A | 0.5515 | 0.3931 | 0.4769 | 0.050* | |
C6 | 0.4632 (4) | 0.2573 (3) | 0.5496 (2) | 0.0411 (8) | |
H6 | 0.3997 | 0.3151 | 0.5697 | 0.049* | |
C7 | 0.5253 (4) | 0.1991 (3) | 0.6387 (2) | 0.0403 (8) | |
H7 | 0.5067 | 0.1169 | 0.6376 | 0.048* | |
C8 | 0.4703 (4) | 0.2537 (3) | 0.7257 (2) | 0.0405 (8) | |
C9 | 0.4799 (4) | 0.3852 (3) | 0.7156 (2) | 0.0405 (9) | |
H9 | 0.4018 | 0.4142 | 0.6795 | 0.049* | |
C10 | 0.6107 (4) | 0.4228 (3) | 0.6692 (2) | 0.0372 (8) | |
H10 | 0.5921 | 0.4964 | 0.6387 | 0.045* | |
C11 | 0.6739 (3) | 0.3439 (3) | 0.5953 (2) | 0.0370 (8) | |
C12 | 0.7097 (4) | 0.4468 (4) | 0.7546 (2) | 0.0453 (9) | |
H12A | 0.7890 | 0.3998 | 0.7510 | 0.054* | |
H12B | 0.7365 | 0.5264 | 0.7556 | 0.054* | |
C13 | 0.6353 (4) | 0.4177 (4) | 0.8417 (3) | 0.0457 (9) | |
C14 | 0.4927 (4) | 0.4450 (3) | 0.8096 (2) | 0.0425 (9) | |
H14 | 0.4827 | 0.5276 | 0.8008 | 0.051* | |
C15 | 0.5436 (4) | 0.2116 (3) | 0.8176 (3) | 0.0464 (9) | |
H15A | 0.4759 | 0.1954 | 0.8621 | 0.056* | |
H15B | 0.5866 | 0.1397 | 0.8040 | 0.056* | |
C16 | 0.6492 (4) | 0.2893 (4) | 0.8665 (3) | 0.0493 (10) | |
H16 | 0.7380 | 0.2633 | 0.8498 | 0.059* | |
C17 | 0.6762 (4) | 0.2208 (3) | 0.6342 (2) | 0.0398 (8) | |
H17 | 0.7180 | 0.2200 | 0.6972 | 0.048* | |
C19 | 0.6822 (5) | 0.1301 (4) | 0.4802 (3) | 0.0539 (11) | |
H19A | 0.5964 | 0.0925 | 0.4845 | 0.065* | |
H19B | 0.7374 | 0.0841 | 0.4409 | 0.065* | |
C20 | 0.7676 (5) | 0.0285 (4) | 0.6163 (3) | 0.0635 (13) | |
H20A | 0.8017 | −0.0231 | 0.5701 | 0.076* | |
H20B | 0.6821 | −0.0010 | 0.6345 | 0.076* | |
C21 | 0.8631 (7) | 0.0297 (5) | 0.7004 (4) | 0.105 (2) | |
H21A | 0.9388 | 0.0766 | 0.6878 | 0.157* | |
H21B | 0.8925 | −0.0467 | 0.7141 | 0.157* | |
H21C | 0.8187 | 0.0601 | 0.7530 | 0.157* | |
C22 | 1.0347 (4) | 0.3991 (5) | 0.6345 (3) | 0.0698 (13) | |
H22A | 1.0703 | 0.4202 | 0.5759 | 0.105* | |
H22B | 1.0990 | 0.3534 | 0.6694 | 0.105* | |
H22C | 1.0157 | 0.4668 | 0.6693 | 0.105* | |
C23 | 0.5861 (5) | 0.2339 (4) | 0.3427 (3) | 0.0587 (11) | |
H23A | 0.499 (5) | 0.194 (4) | 0.343 (3) | 0.063 (13)* | |
H23B | 0.651 (4) | 0.192 (4) | 0.298 (3) | 0.054 (12)* | |
C24 | 0.4958 (8) | 0.3360 (7) | 0.2134 (4) | 0.118 (3) | |
H24A | 0.5539 | 0.2953 | 0.1735 | 0.177* | |
H24B | 0.4814 | 0.4119 | 0.1897 | 0.177* | |
H24C | 0.4118 | 0.2968 | 0.2151 | 0.177* | |
C25 | 0.2723 (5) | 0.2212 (5) | 0.4519 (4) | 0.0827 (16) | |
H25A | 0.2263 | 0.1625 | 0.4165 | 0.124* | |
H25B | 0.2918 | 0.2839 | 0.4116 | 0.124* | |
H25C | 0.2169 | 0.2474 | 0.5005 | 0.124* | |
C26 | 0.2866 (5) | 0.1196 (4) | 0.7395 (3) | 0.0647 (13) | |
H26A | 0.3629 | 0.0718 | 0.7564 | 0.078* | |
H26B | 0.2493 | 0.0935 | 0.6797 | 0.078* | |
C27 | 0.1869 (9) | 0.1074 (8) | 0.8093 (6) | 0.152 (4) | |
H27A | 0.1193 | 0.1648 | 0.7996 | 0.228* | |
H27B | 0.2287 | 0.1161 | 0.8704 | 0.228* | |
H27C | 0.1468 | 0.0331 | 0.8040 | 0.228* | |
C28 | 0.2758 (4) | 0.4412 (4) | 0.8697 (2) | 0.0443 (9) | |
C29 | 0.1965 (4) | 0.3935 (4) | 0.9440 (2) | 0.0457 (9) | |
C30 | 0.0640 (5) | 0.4273 (5) | 0.9512 (3) | 0.0725 (15) | |
H30 | 0.0266 | 0.4791 | 0.9083 | 0.087* | |
C31 | −0.0113 (5) | 0.3857 (6) | 1.0199 (4) | 0.0841 (18) | |
H31 | −0.1000 | 0.4083 | 1.0230 | 0.101* | |
C32 | 0.0418 (4) | 0.3107 (5) | 1.0848 (3) | 0.0608 (12) | |
C33 | 0.1710 (4) | 0.2724 (5) | 1.0780 (3) | 0.0645 (13) | |
H33 | 0.2063 | 0.2182 | 1.1196 | 0.077* | |
C34 | 0.2476 (4) | 0.3163 (4) | 1.0078 (3) | 0.0577 (11) | |
H34 | 0.3358 | 0.2926 | 1.0041 | 0.069* | |
C35 | 0.0086 (5) | 0.1992 (5) | 1.2220 (3) | 0.0764 (15) | |
H35A | 0.0423 | 0.1319 | 1.1929 | 0.115* | |
H35B | −0.0618 | 0.1784 | 1.2619 | 0.115* | |
H35C | 0.0794 | 0.2355 | 1.2582 | 0.115* | |
C36 | 0.6919 (7) | 0.1752 (5) | 1.0015 (4) | 0.100 (2) | |
H36A | 0.7764 | 0.1597 | 0.9751 | 0.149* | |
H36B | 0.6306 | 0.1144 | 0.9859 | 0.149* | |
H36C | 0.7038 | 0.1808 | 1.0681 | 0.149* |