| x | y | z | Uiso*/Ueq | Occ. (<1) | |
| O1 | 0.4617 (3) | −0.3079 (14) | 0.6767 (3) | 0.0559 (17) | |
| O2 | 0.3895 (3) | 0.0530 (15) | 0.7181 (3) | 0.0518 (16) | |
| O3 | 0.8139 (3) | −0.0862 (15) | 0.9696 (4) | 0.065 (2) | |
| O4 | 0.8358 (3) | 0.2272 (15) | 0.8951 (3) | 0.0546 (18) | |
| O5 | 0.7020 (3) | 0.5010 (12) | 0.7518 (3) | 0.0516 (17) | |
| N1 | 0.7096 (3) | 0.0685 (14) | 0.7830 (3) | 0.0343 (15) | |
| H1 | 0.7116 | −0.0934 | 0.7658 | 0.041* | |
| C1 | 0.5969 (4) | −0.0340 (16) | 0.8513 (4) | 0.0345 (19) | |
| C2 | 0.5642 (4) | −0.1938 (17) | 0.7856 (4) | 0.0372 (19) | |
| H2 | 0.5901 | −0.3281 | 0.7705 | 0.045* | |
| C3 | 0.4958 (4) | −0.1618 (17) | 0.7426 (5) | 0.0368 (19) | |
| C4 | 0.4572 (4) | 0.038 (2) | 0.7634 (4) | 0.0384 (19) | |
| C5 | 0.4888 (4) | 0.197 (2) | 0.8287 (5) | 0.0392 (19) | |
| H5 | 0.4629 | 0.3301 | 0.8443 | 0.047* | |
| C6 | 0.5576 (4) | 0.1620 (17) | 0.8710 (5) | 0.039 (2) | |
| H6 | 0.5789 | 0.2754 | 0.9149 | 0.047* | |
| C7 | 0.5016 (5) | −0.489 (2) | 0.6473 (6) | 0.058 (3) | |
| H7A | 0.4712 | −0.5801 | 0.6000 | 0.088* | |
| H7B | 0.5234 | −0.6184 | 0.6891 | 0.088* | |
| H7C | 0.5376 | −0.3927 | 0.6326 | 0.088* | |
| C8 | 0.3492 (4) | 0.264 (2) | 0.7364 (6) | 0.064 (3) | |
| H8A | 0.3016 | 0.2558 | 0.6997 | 0.097* | |
| H8B | 0.3699 | 0.4343 | 0.7301 | 0.097* | |
| H8C | 0.3489 | 0.2459 | 0.7918 | 0.097* | |
| C9 | 0.6713 (4) | −0.0682 (16) | 0.8965 (4) | 0.0359 (19) | |
| H9A | 0.6840 | −0.2550 | 0.8927 | 0.043* | |
| H9B | 0.6786 | −0.0289 | 0.9538 | 0.043* | |
| C10 | 0.7194 (4) | 0.1063 (16) | 0.8672 (4) | 0.0345 (19) | |
| H10 | 0.7071 | 0.2937 | 0.8743 | 0.041* | |
| C11 | 0.7935 (4) | 0.0700 (19) | 0.9151 (4) | 0.0374 (19) | |
| C12 | 0.9079 (4) | 0.215 (3) | 0.9399 (5) | 0.059 (3) | |
| H12A | 0.9334 | 0.3426 | 0.9182 | 0.089* | |
| H12B | 0.9253 | 0.0368 | 0.9360 | 0.089* | |
| H12C | 0.9143 | 0.2565 | 0.9962 | 0.089* | |
| C13 | 0.6978 (4) | 0.2648 (17) | 0.7294 (5) | 0.0364 (19) | |
| C15A | 0.7231 (10) | 0.260 (5) | 0.6026 (9) | 0.044 (6) | 0.46 (2) |
| H15A | 0.7658 | 0.3476 | 0.6275 | 0.053* | 0.46 (2) |
| C16A | 0.7033 (8) | 0.194 (5) | 0.5219 (10) | 0.052 (7) | 0.46 (2) |
| H16A | 0.7339 | 0.2343 | 0.4924 | 0.062* | 0.46 (2) |
| C17A | 0.6407 (4) | 0.072 (2) | 0.4826 (5) | 0.054 (3) | 0.46 (2) |
| H17A | 0.6271 | 0.0291 | 0.4271 | 0.065* | 0.46 (2) |
| C18A | 0.5991 (10) | 0.017 (5) | 0.5305 (10) | 0.060 (7) | 0.46 (2) |
| H18A | 0.5552 | −0.0616 | 0.5050 | 0.072* | 0.46 (2) |
| C19A | 0.6163 (7) | 0.067 (5) | 0.6124 (9) | 0.049 (6) | 0.46 (2) |
| H19A | 0.5872 | 0.0186 | 0.6430 | 0.059* | 0.46 (2) |
| C14 | 0.6796 (4) | 0.1945 (15) | 0.6461 (4) | 0.0349 (18) | |
| C15B | 0.6839 (12) | 0.376 (3) | 0.5891 (8) | 0.058 (6) | 0.54 (2) |
| H15B | 0.6999 | 0.5483 | 0.6066 | 0.070* | 0.54 (2) |
| C16B | 0.6663 (12) | 0.321 (3) | 0.5083 (9) | 0.071 (8) | 0.54 (2) |
| H16B | 0.6716 | 0.4496 | 0.4715 | 0.085* | 0.54 (2) |
| C17B | 0.6407 (4) | 0.072 (2) | 0.4826 (5) | 0.054 (3) | 0.54 |
| H17B | 0.6283 | 0.0321 | 0.4270 | 0.065* | 0.54 (2) |
| C18B | 0.6327 (13) | −0.119 (4) | 0.5342 (7) | 0.070 (7) | 0.54 (2) |
| H18B | 0.6153 | −0.2895 | 0.5163 | 0.084* | 0.54 (2) |
| C19B | 0.6516 (13) | −0.046 (3) | 0.6141 (8) | 0.058 (7) | 0.54 (2) |
| H19B | 0.6446 | −0.1725 | 0.6506 | 0.070* | 0.54 (2) |