| x | y | z | Uiso*/Ueq | ||
| O3 | 0.43471 (9) | 0.32423 (9) | 0.77939 (4) | 0.01865 (17) | |
| O2 | −0.05986 (9) | 0.39976 (10) | 0.62580 (4) | 0.01877 (17) | |
| O4 | 0.41561 (9) | 0.50304 (10) | 0.88365 (4) | 0.02072 (18) | |
| O1 | −0.17538 (9) | 0.55862 (10) | 0.68391 (4) | 0.02055 (18) | |
| N1 | 0.58124 (10) | 0.49305 (11) | 0.60383 (5) | 0.01647 (18) | |
| N2 | −0.30499 (10) | 0.09310 (11) | 0.39212 (5) | 0.0198 (2) | |
| C11 | 0.30840 (11) | 0.38151 (12) | 0.54449 (5) | 0.01433 (19) | |
| C5 | 0.30531 (11) | 0.49848 (12) | 0.83165 (5) | 0.01447 (19) | |
| C1 | −0.06039 (11) | 0.47842 (12) | 0.67408 (5) | 0.01454 (19) | |
| C2 | 0.06755 (11) | 0.49121 (12) | 0.72818 (5) | 0.01337 (19) | |
| C3 | 0.06593 (11) | 0.58633 (12) | 0.78115 (5) | 0.01466 (19) | |
| H3 | −0.016259 | 0.648781 | 0.782394 | 0.018* | |
| C7 | 0.19036 (11) | 0.40137 (12) | 0.72604 (5) | 0.01356 (19) | |
| H7 | 0.192506 | 0.337576 | 0.689504 | 0.016* | |
| C16 | −0.01655 (11) | 0.18988 (12) | 0.43775 (5) | 0.01485 (19) | |
| C12 | 0.44140 (11) | 0.31630 (12) | 0.53464 (5) | 0.0158 (2) | |
| H12 | 0.441106 | 0.232395 | 0.507463 | 0.019* | |
| C6 | 0.30870 (11) | 0.40521 (12) | 0.77703 (5) | 0.01375 (19) | |
| C9 | 0.45404 (12) | 0.55722 (13) | 0.61287 (5) | 0.0171 (2) | |
| H9 | 0.458134 | 0.641952 | 0.639702 | 0.021* | |
| C10 | 0.31694 (11) | 0.50520 (12) | 0.58473 (5) | 0.0154 (2) | |
| H10 | 0.229348 | 0.553233 | 0.592721 | 0.019* | |
| C13 | 0.57369 (11) | 0.37518 (13) | 0.56488 (5) | 0.0164 (2) | |
| H13 | 0.663253 | 0.329869 | 0.557653 | 0.020* | |
| C15 | 0.13307 (11) | 0.24385 (13) | 0.46164 (5) | 0.0163 (2) | |
| H15 | 0.210971 | 0.220751 | 0.437269 | 0.020* | |
| C4 | 0.18456 (11) | 0.58996 (12) | 0.83222 (5) | 0.0158 (2) | |
| H4A | 0.183227 | 0.655853 | 0.868048 | 0.019* | |
| C20 | −0.06769 (12) | 0.17485 (13) | 0.36998 (5) | 0.0172 (2) | |
| H20 | −0.004731 | 0.196381 | 0.338053 | 0.021* | |
| C14 | 0.16281 (11) | 0.32450 (13) | 0.51668 (5) | 0.0163 (2) | |
| H14 | 0.082548 | 0.346774 | 0.539750 | 0.020* | |
| C17 | −0.11344 (12) | 0.15200 (13) | 0.48206 (6) | 0.0180 (2) | |
| H17 | −0.083003 | 0.159193 | 0.528642 | 0.022* | |
| C18 | −0.25442 (12) | 0.10380 (13) | 0.45737 (6) | 0.0192 (2) | |
| H18 | −0.318447 | 0.077004 | 0.488118 | 0.023* | |
| C19 | −0.21164 (12) | 0.12807 (13) | 0.34974 (6) | 0.0199 (2) | |
| H19 | −0.245544 | 0.120512 | 0.303447 | 0.024* | |
| C8 | 0.44161 (13) | 0.22430 (14) | 0.72620 (6) | 0.0221 (2) | |
| H8A | 0.430464 | 0.277176 | 0.683957 | 0.033* | |
| H8B | 0.361902 | 0.152884 | 0.725170 | 0.033* | |
| H8C | 0.537185 | 0.174302 | 0.732989 | 0.033* | |
| H4 | 0.499 (2) | 0.458 (3) | 0.8743 (11) | 0.055 (6)* | |
| H1 | −0.259 (3) | 0.528 (3) | 0.6504 (12) | 0.066 (7)* |