| x | y | z | Uiso*/Ueq | Occ. (<1) | |
| Re1 | 0.24123 (2) | 0.64550 (2) | 0.00757 (2) | 0.01933 (4) | |
| Re2 | 0.12119 (2) | 0.77460 (2) | −0.02794 (2) | 0.01862 (4) | |
| O1 | 0.26345 (18) | 0.6591 (2) | 0.17414 (18) | 0.0402 (8) | |
| O2 | 0.33004 (14) | 0.4665 (2) | 0.04457 (16) | 0.0282 (6) | |
| O3 | 0.21798 (18) | 0.6155 (2) | −0.15832 (16) | 0.0395 (8) | |
| O4 | 0.12446 (17) | 0.5083 (3) | −0.0062 (3) | 0.0723 (15) | |
| O5 | 0.14525 (17) | 0.7926 (3) | 0.13868 (17) | 0.0467 (9) | |
| O6 | 0.02877 (15) | 0.9489 (2) | −0.05934 (19) | 0.0360 (7) | |
| O7 | 0.09872 (16) | 0.7518 (2) | −0.19407 (16) | 0.0298 (6) | |
| O8 | 0.00308 (15) | 0.6418 (2) | −0.03953 (18) | 0.0344 (7) | |
| C1 | 0.2553 (2) | 0.6594 (3) | 0.1126 (2) | 0.0259 (8) | |
| C2 | 0.30013 (19) | 0.5380 (3) | 0.0300 (2) | 0.0222 (7) | |
| C3 | 0.2273 (2) | 0.6311 (3) | −0.0977 (2) | 0.0265 (8) | |
| C4 | 0.1656 (2) | 0.5633 (3) | −0.0026 (3) | 0.0436 (13) | |
| C5 | 0.1390 (2) | 0.7867 (3) | 0.0783 (2) | 0.0284 (8) | |
| C6 | 0.06388 (19) | 0.8834 (3) | −0.0472 (2) | 0.0265 (8) | |
| C7 | 0.10950 (19) | 0.7595 (3) | −0.1328 (2) | 0.0203 (7) | |
| C8 | 0.0477 (2) | 0.6912 (3) | −0.0359 (2) | 0.0240 (7) | |
| Pd1 | 0.0000 | 0.73266 (3) | 0.2500 | 0.01708 (8) | |
| N1 | 0.01104 (15) | 0.5294 (2) | 0.20006 (16) | 0.0208 (6) | |
| N2 | 0.08671 (16) | 0.7599 (2) | 0.40944 (16) | 0.0207 (6) | |
| N3 | 0.14126 (16) | 0.6837 (3) | 0.35200 (18) | 0.0264 (7) | |
| C9 | 0.0000 | 0.5885 (3) | 0.2500 | 0.0163 (9) | |
| C10 | 0.0072 (2) | 0.4355 (3) | 0.2188 (2) | 0.0291 (8) | |
| H10 | 0.0135 | 0.3810 | 0.1927 | 0.035* | |
| C11 | 0.0244 (2) | 0.5602 (3) | 0.1342 (2) | 0.0280 (8) | |
| H11A | −0.0169 | 0.5553 | 0.0921 | 0.042* | |
| H11B | 0.0591 | 0.5194 | 0.1264 | 0.042* | |
| H11C | 0.0399 | 0.6266 | 0.1400 | 0.042* | |
| C12 | 0.08194 (18) | 0.7269 (3) | 0.34247 (19) | 0.0197 (7) | |
| C13 | 0.1480 (2) | 0.7374 (3) | 0.4598 (2) | 0.0272 (8) | |
| H13 | 0.1630 | 0.7529 | 0.5102 | 0.033* | |
| C14 | 0.1825 (2) | 0.6895 (3) | 0.4242 (2) | 0.0306 (9) | |
| H14 | 0.2265 | 0.6643 | 0.4445 | 0.037* | |
| C15 | 0.0357 (2) | 0.8150 (3) | 0.4261 (2) | 0.0263 (8) | |
| H15A | 0.0515 | 0.8807 | 0.4381 | 0.040* | |
| H15B | 0.0265 | 0.7864 | 0.4678 | 0.040* | |
| H15C | −0.0055 | 0.8154 | 0.3837 | 0.040* | |
| C16 | 0.1617 (2) | 0.6371 (4) | 0.2951 (3) | 0.0372 (11) | |
| H16A | 0.1578 | 0.5677 | 0.2988 | 0.056* | |
| H16B | 0.2084 | 0.6538 | 0.3015 | 0.056* | |
| H16C | 0.1327 | 0.6587 | 0.2471 | 0.056* | |
| N4 | −0.0689 (5) | 0.9322 (6) | 0.2333 (5) | 0.0253 (17) | 0.5 |
| N5 | 0.0364 (4) | 0.9444 (6) | 0.2548 (5) | 0.0250 (16) | 0.5 |
| C17 | −0.0127 (4) | 0.8789 (5) | 0.2461 (10) | 0.0184 (18) | 0.5 |
| C18 | −0.0558 (5) | 1.0282 (6) | 0.2331 (5) | 0.038 (2) | 0.5 |
| H18 | −0.0875 | 1.0788 | 0.2239 | 0.045* | 0.5 |
| C19 | 0.0112 (8) | 1.0359 (6) | 0.2485 (19) | 0.037 (4) | 0.5 |
| H19 | 0.0361 | 1.0935 | 0.2541 | 0.044* | 0.5 |
| C20 | −0.1373 (5) | 0.8957 (8) | 0.2173 (6) | 0.034 (2) | 0.5 |
| H20A | −0.1550 | 0.8755 | 0.1662 | 0.051* | 0.5 |
| H20B | −0.1659 | 0.9462 | 0.2261 | 0.051* | 0.5 |
| H20C | −0.1367 | 0.8411 | 0.2491 | 0.051* | 0.5 |
| C21 | 0.1067 (6) | 0.9243 (7) | 0.2723 (6) | 0.030 (2) | 0.5 |
| H21A | 0.1261 | 0.9091 | 0.3243 | 0.045* | 0.5 |
| H21B | 0.1295 | 0.9803 | 0.2612 | 0.045* | 0.5 |
| H21C | 0.1126 | 0.8698 | 0.2433 | 0.045* | 0.5 |
| O9 | 0.3252 (14) | 0.7269 (9) | 0.3616 (17) | 0.034 (3) | 0.625 (15) |
| C23 | 0.3548 (9) | 0.5629 (10) | 0.3719 (8) | 0.038 (3) | 0.625 (15) |
| H23A | 0.3132 | 0.5457 | 0.3330 | 0.057* | 0.625 (15) |
| H23B | 0.3473 | 0.5604 | 0.4191 | 0.057* | 0.625 (15) |
| H23C | 0.3903 | 0.5177 | 0.3721 | 0.057* | 0.625 (15) |
| C22 | 0.3752 (7) | 0.6610 (9) | 0.3592 (8) | 0.027 (3) | 0.625 (15) |
| H22A | 0.4184 | 0.6774 | 0.3970 | 0.033* | 0.625 (15) |
| H22B | 0.3815 | 0.6642 | 0.3110 | 0.033* | 0.625 (15) |
| C24 | 0.3390 (5) | 0.8233 (8) | 0.3464 (6) | 0.032 (2) | 0.625 (15) |
| H24A | 0.3523 | 0.8250 | 0.3021 | 0.038* | 0.625 (15) |
| H24B | 0.3766 | 0.8490 | 0.3877 | 0.038* | 0.625 (15) |
| C25 | 0.2780 (5) | 0.8827 (7) | 0.3352 (5) | 0.045 (2) | 0.625 (15) |
| H25A | 0.2418 | 0.8594 | 0.2924 | 0.068* | 0.625 (15) |
| H25B | 0.2881 | 0.9493 | 0.3274 | 0.068* | 0.625 (15) |
| H25C | 0.2639 | 0.8784 | 0.3783 | 0.068* | 0.625 (15) |
| O9A | 0.333 (3) | 0.7156 (16) | 0.371 (3) | 0.033 (6) | 0.375 (15) |
| C22A | 0.3655 (13) | 0.6404 (13) | 0.3477 (13) | 0.029 (5) | 0.375 (15) |
| H22C | 0.4123 | 0.6592 | 0.3540 | 0.035* | 0.375 (15) |
| H22D | 0.3422 | 0.6280 | 0.2952 | 0.035* | 0.375 (15) |
| C24A | 0.3289 (11) | 0.8017 (10) | 0.3296 (9) | 0.027 (4) | 0.375 (15) |
| H24C | 0.2916 | 0.7966 | 0.2827 | 0.032* | 0.375 (15) |
| H24D | 0.3712 | 0.8108 | 0.3188 | 0.032* | 0.375 (15) |
| C23A | 0.3655 (13) | 0.5520 (12) | 0.3901 (11) | 0.020 (3) | 0.375 (15) |
| H23D | 0.3939 | 0.5037 | 0.3783 | 0.030* | 0.375 (15) |
| H23E | 0.3195 | 0.5277 | 0.3776 | 0.030* | 0.375 (15) |
| H23F | 0.3831 | 0.5665 | 0.4424 | 0.030* | 0.375 (15) |
| C25A | 0.3175 (8) | 0.8841 (9) | 0.3715 (8) | 0.037 (4) | 0.375 (15) |
| H25D | 0.3118 | 0.9421 | 0.3419 | 0.056* | 0.375 (15) |
| H25E | 0.3562 | 0.8918 | 0.4161 | 0.056* | 0.375 (15) |
| H25F | 0.2770 | 0.8731 | 0.3844 | 0.056* | 0.375 (15) |