| x | y | z | Uiso*/Ueq | ||
| Br5 | 0.04963 (2) | 0.33514 (2) | −0.16830 (6) | 0.04284 (14) | |
| O3 | 0.10671 (11) | 0.56263 (13) | 0.5779 (4) | 0.0285 (4) | |
| O12 | 0.33445 (13) | 0.68019 (14) | 0.3251 (4) | 0.0321 (4) | |
| O13 | 0.44151 (12) | 0.62588 (17) | 0.5516 (4) | 0.0379 (5) | |
| C1 | 0.23909 (16) | 0.56919 (18) | 0.6116 (5) | 0.0242 (5) | |
| C2 | 0.17380 (16) | 0.60179 (18) | 0.7005 (5) | 0.0258 (5) | |
| C3A | 0.13162 (16) | 0.50429 (18) | 0.4058 (5) | 0.0262 (5) | |
| C4 | 0.08136 (18) | 0.45375 (19) | 0.2380 (5) | 0.0308 (6) | |
| H4 | 0.0263 | 0.4554 | 0.2388 | 0.037* | |
| C5 | 0.11641 (18) | 0.40163 (19) | 0.0720 (5) | 0.0307 (6) | |
| C5A | 0.19934 (18) | 0.39606 (18) | 0.0699 (5) | 0.0293 (6) | |
| C6 | 0.2347 (2) | 0.34180 (19) | −0.1028 (6) | 0.0384 (7) | |
| H6 | 0.2027 | 0.3084 | −0.2251 | 0.046* | |
| C7 | 0.3142 (2) | 0.3368 (2) | −0.0963 (6) | 0.0422 (8) | |
| H7 | 0.3368 | 0.3005 | −0.2146 | 0.051* | |
| C8 | 0.3627 (2) | 0.3850 (2) | 0.0844 (6) | 0.0371 (7) | |
| H8 | 0.4178 | 0.3802 | 0.0899 | 0.044* | |
| C9 | 0.33055 (18) | 0.43933 (19) | 0.2536 (5) | 0.0306 (6) | |
| H9 | 0.3639 | 0.4719 | 0.3744 | 0.037* | |
| C9A | 0.24847 (17) | 0.44736 (18) | 0.2501 (5) | 0.0268 (5) | |
| C9B | 0.21225 (16) | 0.50423 (17) | 0.4179 (5) | 0.0242 (5) | |
| C11 | 0.32098 (16) | 0.59630 (19) | 0.7023 (5) | 0.0259 (5) | |
| H11A | 0.3502 | 0.5416 | 0.7670 | 0.031* | |
| H11B | 0.3199 | 0.6399 | 0.8413 | 0.031* | |
| C12 | 0.36339 (16) | 0.63946 (18) | 0.5035 (5) | 0.0258 (5) | |
| C13 | 0.4870 (2) | 0.6604 (3) | 0.3638 (8) | 0.0546 (10) | |
| H13A | 0.4710 | 0.6295 | 0.2058 | 0.082* | |
| H13B | 0.5425 | 0.6489 | 0.4141 | 0.082* | |
| H13C | 0.4782 | 0.7262 | 0.3438 | 0.082* | |
| C21 | 0.16031 (19) | 0.66841 (19) | 0.8973 (6) | 0.0315 (6) | |
| H21A | 0.1419 | 0.6362 | 1.0380 | 0.047* | |
| H21B | 0.1209 | 0.7129 | 0.8313 | 0.047* | |
| H21C | 0.2093 | 0.7001 | 0.9526 | 0.047* |