| x | y | z | Uiso*/Ueq | ||
| Ce1 | 0.454529 (15) | −0.002855 (6) | 0.837971 (13) | 0.03007 (6) | |
| C1 | 0.3410 (3) | −0.08904 (12) | 0.9639 (3) | 0.0374 (7) | |
| C2 | 0.2597 (3) | −0.13715 (14) | 0.9555 (3) | 0.0478 (9) | |
| H2A | 0.3232 | −0.1649 | 0.9966 | 0.057* | |
| C3 | 0.1761 (4) | −0.12764 (17) | 1.0088 (4) | 0.0729 (12) | |
| H3A | 0.1256 | −0.1581 | 1.0029 | 0.109* | |
| H3B | 0.1155 | −0.0995 | 0.9720 | 0.109* | |
| H3C | 0.2338 | −0.1192 | 1.0855 | 0.109* | |
| C4 | 0.2261 (4) | −0.18348 (14) | 0.7942 (3) | 0.0583 (10) | |
| C5 | 0.3567 (4) | −0.18465 (15) | 0.8199 (4) | 0.0686 (12) | |
| H5A | 0.4220 | −0.1670 | 0.8815 | 0.082* | |
| C6 | 0.3915 (6) | −0.21221 (19) | 0.7536 (6) | 0.1023 (18) | |
| H6A | 0.4806 | −0.2133 | 0.7706 | 0.123* | |
| C7 | 0.2961 (9) | −0.2377 (2) | 0.6639 (6) | 0.125 (2) | |
| H7A | 0.3201 | −0.2559 | 0.6191 | 0.150* | |
| C8 | 0.1657 (8) | −0.2371 (2) | 0.6384 (5) | 0.116 (2) | |
| H8A | 0.1013 | −0.2552 | 0.5772 | 0.139* | |
| C9 | 0.1294 (5) | −0.20981 (16) | 0.7028 (4) | 0.0821 (14) | |
| H9A | 0.0400 | −0.2090 | 0.6852 | 0.098* | |
| C10 | 0.6081 (3) | −0.06332 (14) | 0.7670 (3) | 0.0399 (8) | |
| C11 | 0.6786 (3) | −0.09362 (14) | 0.7173 (3) | 0.0515 (9) | |
| H11A | 0.6990 | −0.0706 | 0.6720 | 0.062* | |
| C12 | 0.8082 (4) | −0.11664 (17) | 0.8094 (3) | 0.0729 (13) | |
| H12A | 0.8522 | −0.1357 | 0.7777 | 0.109* | |
| H12B | 0.7882 | −0.1393 | 0.8535 | 0.109* | |
| H12C | 0.8661 | −0.0895 | 0.8551 | 0.109* | |
| C13 | 0.4214 (4) | −0.16838 (16) | 0.4901 (3) | 0.0633 (11) | |
| H13A | 0.4448 | −0.2008 | 0.5231 | 0.076* | |
| C14 | 0.3159 (4) | −0.16336 (19) | 0.3840 (4) | 0.0755 (13) | |
| H14A | 0.2681 | −0.1924 | 0.3453 | 0.091* | |
| C15 | 0.2803 (4) | −0.1160 (2) | 0.3347 (3) | 0.0738 (13) | |
| H15A | 0.2090 | −0.1127 | 0.2626 | 0.089* | |
| C16 | 0.3503 (4) | −0.07341 (18) | 0.3922 (3) | 0.0683 (12) | |
| H16A | 0.3262 | −0.0412 | 0.3587 | 0.082* | |
| C17 | 0.4570 (4) | −0.07747 (16) | 0.4999 (3) | 0.0567 (10) | |
| H17A | 0.5033 | −0.0482 | 0.5391 | 0.068* | |
| C18 | 0.4929 (3) | −0.12559 (15) | 0.5477 (3) | 0.0500 (9) | |
| C19 | 0.2664 (3) | 0.04852 (11) | 0.8978 (3) | 0.0323 (7) | |
| C20 | 0.1689 (3) | 0.07364 (13) | 0.9267 (3) | 0.0417 (8) | |
| H20A | 0.2187 | 0.0900 | 0.9997 | 0.050* | |
| C21 | 0.0748 (4) | 0.03318 (15) | 0.9278 (3) | 0.0596 (10) | |
| H21A | 0.0131 | 0.0491 | 0.9461 | 0.089* | |
| H21B | 0.1259 | 0.0073 | 0.9820 | 0.089* | |
| H21C | 0.0256 | 0.0175 | 0.8560 | 0.089* | |
| C22 | 0.1500 (3) | 0.15388 (14) | 0.8359 (3) | 0.0544 (10) | |
| C23 | 0.2812 (4) | 0.16723 (16) | 0.9091 (4) | 0.0943 (17) | |
| H23A | 0.3347 | 0.1461 | 0.9693 | 0.113* | |
| C24 | 0.3328 (5) | 0.21212 (19) | 0.8924 (5) | 0.123 (2) | |
| H24A | 0.4208 | 0.2215 | 0.9429 | 0.147* | |
| C25 | 0.2580 (6) | 0.24283 (19) | 0.8041 (5) | 0.110 (2) | |
| H25A | 0.2947 | 0.2727 | 0.7934 | 0.132* | |
| C26 | 0.1280 (6) | 0.22961 (18) | 0.7308 (4) | 0.0967 (17) | |
| H26A | 0.0758 | 0.2506 | 0.6700 | 0.116* | |
| C27 | 0.0741 (4) | 0.18526 (16) | 0.7468 (4) | 0.0731 (12) | |
| H27A | −0.0146 | 0.1765 | 0.6968 | 0.088* | |
| C28 | 0.2365 (3) | −0.07862 (13) | 0.6103 (3) | 0.0436 (8) | |
| H28A | 0.2803 | −0.1034 | 0.6651 | 0.052* | |
| C29 | 0.1295 (3) | −0.09414 (14) | 0.5082 (3) | 0.0488 (9) | |
| H29A | 0.1039 | −0.1286 | 0.4952 | 0.059* | |
| C30 | 0.0633 (3) | −0.05827 (14) | 0.4280 (3) | 0.0472 (9) | |
| H30A | −0.0096 | −0.0679 | 0.3602 | 0.057* | |
| C31 | 0.0403 (3) | 0.03314 (15) | 0.3681 (3) | 0.0497 (9) | |
| H31A | −0.0338 | 0.0252 | 0.2995 | 0.060* | |
| C32 | 0.0839 (3) | 0.08178 (15) | 0.3900 (3) | 0.0528 (9) | |
| H32A | 0.0386 | 0.1071 | 0.3368 | 0.063* | |
| C33 | 0.2500 (4) | 0.14576 (15) | 0.5189 (3) | 0.0562 (10) | |
| H33A | 0.2098 | 0.1719 | 0.4669 | 0.067* | |
| C34 | 0.3588 (4) | 0.15641 (14) | 0.6195 (3) | 0.0603 (10) | |
| H34A | 0.3938 | 0.1896 | 0.6368 | 0.072* | |
| C35 | 0.4167 (3) | 0.11648 (13) | 0.6961 (3) | 0.0489 (9) | |
| H35A | 0.4909 | 0.1241 | 0.7647 | 0.059* | |
| C36 | 0.2641 (3) | 0.05794 (12) | 0.5758 (2) | 0.0352 (7) | |
| C37 | 0.1985 (3) | 0.09594 (13) | 0.4935 (3) | 0.0425 (8) | |
| C38 | 0.2155 (3) | 0.00588 (12) | 0.5525 (2) | 0.0343 (7) | |
| C39 | 0.1048 (3) | −0.00695 (14) | 0.4475 (2) | 0.0412 (8) | |
| N1 | 0.3723 (2) | 0.06856 (10) | 0.6769 (2) | 0.0371 (6) | |
| N2 | 0.2785 (2) | −0.03027 (10) | 0.6328 (2) | 0.0371 (6) | |
| O1 | 0.1737 (2) | −0.15482 (10) | 0.8471 (2) | 0.0636 (7) | |
| O9 | 0.0877 (2) | 0.11100 (9) | 0.8460 (2) | 0.0515 (6) | |
| O5 | 0.6289 (2) | −0.01570 (9) | 0.7804 (2) | 0.0521 (6) | |
| O4 | 0.5362 (2) | −0.08674 (8) | 0.79660 (18) | 0.0450 (6) | |
| O7 | 0.23777 (19) | 0.04315 (8) | 0.80004 (17) | 0.0396 (5) | |
| O3 | 0.3308 (2) | −0.06985 (8) | 0.87816 (18) | 0.0412 (5) | |
| O2 | 0.4146 (2) | −0.07312 (8) | 1.06170 (18) | 0.0463 (6) | |
| O8 | 0.37595 (19) | 0.03220 (8) | 0.97824 (16) | 0.0393 (5) | |
| O6 | 0.6000 (2) | −0.13560 (9) | 0.6518 (2) | 0.0603 (7) |