| x | y | z | Uiso*/Ueq | ||
| I1 | 0.75296 (5) | 0.48487 (2) | 0.86223 (3) | 0.05279 (17) | |
| O1 | 0.4289 (4) | 0.56119 (7) | 0.7766 (3) | 0.0273 (5) | |
| O2 | 0.6669 (4) | 0.62755 (8) | 0.4628 (2) | 0.0250 (5) | |
| O3 | 0.4201 (4) | 0.64214 (9) | 0.2824 (3) | 0.0284 (5) | |
| O4 | 0.7068 (4) | 0.65296 (8) | −0.1219 (2) | 0.0242 (5) | |
| O5 | 0.4335 (4) | 0.65188 (8) | 0.0330 (3) | 0.0272 (5) | |
| H5O | 0.434 (7) | 0.6447 (14) | 0.153 (5) | 0.041* | |
| N1 | 0.3606 (4) | 0.65833 (8) | 0.6639 (3) | 0.0172 (5) | |
| H1A | 0.436 (6) | 0.6486 (12) | 0.592 (4) | 0.021* | |
| H1B | 0.462 (7) | 0.6587 (12) | 0.735 (4) | 0.021* | |
| C1 | 0.1674 (5) | 0.62389 (10) | 0.6907 (4) | 0.0227 (7) | |
| H1C | 0.1109 | 0.6293 | 0.7845 | 0.027* | |
| H1D | 0.0355 | 0.6289 | 0.6219 | 0.027* | |
| C2 | 0.2549 (5) | 0.57433 (10) | 0.6802 (4) | 0.0247 (7) | |
| C3 | 0.2006 (7) | 0.53816 (12) | 0.5920 (5) | 0.0379 (9) | |
| H3 | 0.0876 | 0.5385 | 0.5163 | 0.045* | |
| C4 | 0.3478 (8) | 0.49932 (12) | 0.6355 (5) | 0.0425 (10) | |
| H4 | 0.3511 | 0.4687 | 0.5950 | 0.051* | |
| C5 | 0.4796 (6) | 0.51500 (11) | 0.7450 (4) | 0.0307 (9) | |
| C6 | 0.2890 (5) | 0.71010 (10) | 0.6427 (3) | 0.0189 (7) | |
| C7 | 0.5174 (5) | 0.73740 (10) | 0.6298 (4) | 0.0236 (7) | |
| H7A | 0.6151 | 0.7339 | 0.7157 | 0.035* | |
| H7B | 0.4829 | 0.7710 | 0.6137 | 0.035* | |
| H7C | 0.6001 | 0.7248 | 0.5516 | 0.035* | |
| C8 | 0.1369 (5) | 0.71450 (11) | 0.5089 (4) | 0.0241 (7) | |
| H8A | 0.2219 | 0.7025 | 0.4310 | 0.036* | |
| H8B | 0.0968 | 0.7478 | 0.4926 | 0.036* | |
| H8C | −0.0061 | 0.6961 | 0.5171 | 0.036* | |
| C9 | 0.1632 (5) | 0.72673 (10) | 0.7693 (4) | 0.0225 (7) | |
| H9A | 0.0164 | 0.7094 | 0.7744 | 0.034* | |
| H9B | 0.1308 | 0.7607 | 0.7611 | 0.034* | |
| H9C | 0.2618 | 0.7208 | 0.8537 | 0.034* | |
| C10 | 0.6235 (5) | 0.63160 (9) | 0.3358 (4) | 0.0198 (7) | |
| C11 | 0.8219 (5) | 0.62384 (10) | 0.2425 (3) | 0.0213 (7) | |
| H11 | 0.9625 | 0.6131 | 0.2884 | 0.026* | |
| C12 | 0.8311 (5) | 0.62967 (10) | 0.1049 (4) | 0.0225 (7) | |
| H12 | 0.9776 | 0.6225 | 0.0690 | 0.027* | |
| C13 | 0.6458 (5) | 0.64577 (10) | −0.0025 (3) | 0.0196 (6) |