| x | y | z | Uiso*/Ueq | ||
| Cr1 | 0.266361 (19) | 0.491881 (19) | 0.195816 (11) | 0.01104 (4) | |
| N1 | 0.26445 (10) | 0.49786 (10) | 0.05944 (6) | 0.01197 (16) | |
| N2 | 0.24857 (10) | 0.48069 (10) | 0.33175 (6) | 0.01179 (15) | |
| N3 | 0.72695 (12) | 0.97534 (12) | 0.45391 (7) | 0.0194 (2) | |
| N4 | 0.77831 (12) | 0.99799 (11) | 0.93219 (7) | 0.01759 (19) | |
| H4A | 0.7795 | 0.9955 | 0.9926 | 0.021* | |
| O1 | 0.12674 (9) | 0.65329 (9) | 0.16270 (5) | 0.01546 (15) | |
| O2 | −0.00659 (10) | 0.76524 (10) | 0.04713 (6) | 0.01965 (17) | |
| O3 | 0.53501 (10) | 0.23112 (10) | 0.06204 (6) | 0.01963 (17) | |
| O4 | 0.41631 (9) | 0.33790 (9) | 0.17374 (5) | 0.01495 (15) | |
| O5 | 0.41777 (9) | 0.62055 (9) | 0.22808 (5) | 0.01508 (15) | |
| O6 | 0.52644 (10) | 0.70866 (11) | 0.34625 (6) | 0.02158 (18) | |
| O7 | −0.04989 (10) | 0.27542 (10) | 0.32192 (6) | 0.01938 (17) | |
| O8 | 0.10916 (9) | 0.35918 (9) | 0.21729 (5) | 0.01460 (15) | |
| O9 | −0.03988 (11) | 0.69399 (11) | 0.31867 (6) | 0.0244 (2) | |
| H9B | 0.0051 | 0.6849 | 0.2685 | 0.029* | |
| H9A | −0.1101 | 0.7519 | 0.3036 | 0.029* | |
| O10 | 0.72454 (10) | 0.88911 (10) | 0.27755 (6) | 0.01963 (17) | |
| H10B | 0.6586 | 0.8335 | 0.2943 | 0.024* | |
| H10A | 0.7280 | 0.9332 | 0.3259 | 0.024* | |
| O11 | 0.75568 (11) | 0.04005 (11) | 0.11110 (6) | 0.0244 (2) | |
| H11A | 0.7538 | −0.0099 | 0.1628 | 0.029* | |
| H11B | 0.6918 | 0.1065 | 0.1146 | 0.029* | |
| O12 | 0.62868 (11) | 0.32459 (12) | 0.32442 (7) | 0.0285 (2) | |
| H12B | 0.5846 | 0.3188 | 0.2740 | 0.034* | |
| H12A | 0.7144 | 0.2935 | 0.3182 | 0.034* | |
| C1 | 0.08705 (12) | 0.67886 (12) | 0.07649 (8) | 0.01409 (18) | |
| C2 | 0.17048 (12) | 0.58722 (12) | 0.01280 (7) | 0.01299 (18) | |
| C3 | 0.15612 (13) | 0.58587 (13) | −0.08223 (8) | 0.0166 (2) | |
| H3 | 0.0898 | 0.6496 | −0.1163 | 0.020* | |
| C4 | 0.24262 (14) | 0.48751 (14) | −0.12579 (8) | 0.0186 (2) | |
| H4 | 0.2348 | 0.4836 | −0.1906 | 0.022* | |
| C5 | 0.34043 (13) | 0.39477 (13) | −0.07555 (8) | 0.0168 (2) | |
| H5 | 0.3998 | 0.3282 | −0.1052 | 0.020* | |
| C6 | 0.34819 (12) | 0.40300 (12) | 0.01900 (7) | 0.01346 (18) | |
| C7 | 0.44279 (12) | 0.31500 (12) | 0.08853 (8) | 0.01428 (19) | |
| C8 | 0.43694 (12) | 0.63540 (12) | 0.31482 (8) | 0.01491 (19) | |
| C9 | 0.33577 (12) | 0.55471 (12) | 0.37879 (7) | 0.01382 (18) | |
| C10 | 0.32408 (13) | 0.55271 (13) | 0.47402 (7) | 0.0162 (2) | |
| H10 | 0.3849 | 0.6063 | 0.5082 | 0.019* | |
| C11 | 0.22016 (13) | 0.46959 (13) | 0.51800 (8) | 0.0173 (2) | |
| H11 | 0.2115 | 0.4642 | 0.5833 | 0.021* | |
| C12 | 0.12876 (13) | 0.39426 (12) | 0.46697 (7) | 0.01504 (19) | |
| H12 | 0.0572 | 0.3383 | 0.4966 | 0.018* | |
| C13 | 0.14545 (12) | 0.40345 (12) | 0.37187 (7) | 0.01239 (18) | |
| C14 | 0.05814 (12) | 0.33886 (12) | 0.30060 (7) | 0.01412 (19) | |
| C15 | 0.81914 (14) | 1.05946 (15) | 0.48966 (8) | 0.0212 (2) | |
| H15 | 0.8785 | 1.1144 | 0.4486 | 0.025* | |
| C16 | 0.83252 (14) | 1.07062 (14) | 0.58368 (8) | 0.0186 (2) | |
| H16 | 0.9013 | 1.1295 | 0.6064 | 0.022* | |
| C17 | 0.74259 (12) | 0.99342 (12) | 0.64399 (8) | 0.01442 (19) | |
| C18 | 0.75518 (12) | 0.99884 (12) | 0.74499 (7) | 0.01396 (18) | |
| C19 | 0.88777 (13) | 0.97587 (12) | 0.78816 (8) | 0.01581 (19) | |
| H19 | 0.9716 | 0.9624 | 0.7525 | 0.019* | |
| C20 | 0.89631 (13) | 0.97280 (13) | 0.88267 (8) | 0.0172 (2) | |
| H20 | 0.9856 | 0.9529 | 0.9129 | 0.021* | |
| C21 | 0.64985 (14) | 1.02645 (14) | 0.89264 (8) | 0.0185 (2) | |
| H21 | 0.5694 | 1.0483 | 0.9295 | 0.022* | |
| C22 | 0.63443 (13) | 1.02407 (13) | 0.79875 (8) | 0.0171 (2) | |
| H22 | 0.5429 | 1.0394 | 0.7709 | 0.020* | |
| C23 | 0.64325 (13) | 0.90875 (13) | 0.60749 (8) | 0.0167 (2) | |
| H23 | 0.5783 | 0.8573 | 0.6466 | 0.020* | |
| C24 | 0.64132 (14) | 0.90131 (13) | 0.51256 (8) | 0.0184 (2) | |
| H24 | 0.5760 | 0.8407 | 0.4879 | 0.022* |