| x | y | z | Uiso*/Ueq | ||
| Au1 | 0.75297 (2) | −0.00058 (2) | 0.64453 (2) | 0.01001 (2) | |
| O1 | 0.4872 (2) | 0.22687 (7) | 0.35894 (15) | 0.0181 (3) | |
| O4 | 1.0437 (3) | −0.20014 (8) | 0.49251 (17) | 0.0272 (4) | |
| O3 | 0.9998 (2) | −0.20622 (7) | 0.28226 (15) | 0.0170 (3) | |
| O2 | 0.4569 (3) | 0.20965 (8) | 0.56671 (17) | 0.0271 (4) | |
| N6 | 0.7546 (3) | 0.04933 (9) | 0.88472 (19) | 0.0213 (4) | |
| N1 | 0.8122 (3) | −0.04540 (8) | 0.48884 (17) | 0.0141 (4) | |
| N5 | 0.6697 (3) | 0.05028 (8) | 0.78531 (18) | 0.0180 (4) | |
| N4 | 0.7094 (4) | −0.07941 (11) | 0.9575 (2) | 0.0327 (5) | |
| N2 | 0.8539 (3) | −0.06048 (8) | 0.76482 (18) | 0.0173 (4) | |
| N7 | 0.8264 (4) | 0.05242 (11) | 0.9828 (2) | 0.0346 (6) | |
| N3 | 0.7753 (3) | −0.06848 (9) | 0.86238 (19) | 0.0211 (4) | |
| C1 | 0.6763 (3) | 0.05386 (8) | 0.50946 (19) | 0.0097 (4) | |
| C2 | 0.6095 (3) | 0.10502 (9) | 0.5321 (2) | 0.0144 (4) | |
| H2 | 0.591225 | 0.116874 | 0.616458 | 0.017* | |
| C6 | 0.7021 (3) | 0.03570 (9) | 0.3866 (2) | 0.0119 (4) | |
| C7 | 0.7724 (3) | −0.01977 (9) | 0.3753 (2) | 0.0120 (4) | |
| C10 | 0.9087 (3) | −0.12530 (9) | 0.3809 (2) | 0.0135 (4) | |
| C12 | 0.4984 (3) | 0.19541 (9) | 0.4620 (2) | 0.0164 (4) | |
| C9 | 0.8673 (3) | −0.10048 (9) | 0.2653 (2) | 0.0156 (4) | |
| H9 | 0.885418 | −0.119718 | 0.188635 | 0.019* | |
| C8 | 0.7995 (3) | −0.04760 (9) | 0.2623 (2) | 0.0152 (4) | |
| H8 | 0.771619 | −0.030465 | 0.183738 | 0.018* | |
| C5 | 0.6615 (3) | 0.07016 (9) | 0.2849 (2) | 0.0159 (4) | |
| H5 | 0.679171 | 0.058026 | 0.200723 | 0.019* | |
| C17 | 0.9570 (4) | −0.30317 (11) | 0.3331 (3) | 0.0324 (6) | |
| H17A | 0.835596 | −0.301253 | 0.287316 | 0.049* | |
| H17B | 0.936999 | −0.297241 | 0.423392 | 0.049* | |
| H17C | 1.013575 | −0.339051 | 0.320534 | 0.049* | |
| C4 | 0.5950 (3) | 0.12224 (9) | 0.3074 (2) | 0.0161 (4) | |
| H4 | 0.567987 | 0.145929 | 0.238554 | 0.019* | |
| C3 | 0.5680 (3) | 0.13978 (9) | 0.4310 (2) | 0.0139 (4) | |
| C16 | 1.0875 (3) | −0.26013 (9) | 0.2839 (2) | 0.0194 (5) | |
| H16A | 1.203416 | −0.259024 | 0.337608 | 0.023* | |
| H16B | 1.124940 | −0.269813 | 0.197057 | 0.023* | |
| C15 | 0.9899 (3) | −0.18128 (9) | 0.3932 (2) | 0.0156 (4) | |
| C13 | 0.4230 (4) | 0.28268 (10) | 0.3779 (2) | 0.0220 (5) | |
| H13A | 0.324410 | 0.283170 | 0.443070 | 0.026* | |
| H13B | 0.366153 | 0.296654 | 0.298177 | 0.026* | |
| C11 | 0.8795 (3) | −0.09698 (9) | 0.4924 (2) | 0.0140 (4) | |
| H11 | 0.906730 | −0.113793 | 0.571430 | 0.017* | |
| C14 | 0.5832 (4) | 0.31882 (11) | 0.4186 (3) | 0.0338 (7) | |
| H14A | 0.678520 | 0.319531 | 0.352664 | 0.051* | |
| H14B | 0.640129 | 0.304889 | 0.497250 | 0.051* | |
| H14C | 0.535687 | 0.355673 | 0.432548 | 0.051* |