| x | y | z | Uiso*/Ueq | ||
| N1 | 0.49910 (5) | 0.74057 (9) | 0.26760 (10) | 0.0280 (3) | |
| N2 | 0.67745 (5) | 0.83351 (10) | 0.29072 (11) | 0.0346 (3) | |
| N3 | 0.62263 (6) | 0.61415 (10) | 0.24069 (12) | 0.0376 (3) | |
| N4 | 0.35033 (6) | 0.75276 (12) | 0.29544 (15) | 0.0533 (4) | |
| C1 | 0.55555 (6) | 0.77161 (10) | 0.26223 (11) | 0.0259 (3) | |
| C2 | 0.45846 (6) | 0.81336 (11) | 0.27582 (12) | 0.0297 (3) | |
| C3 | 0.47099 (7) | 0.91693 (11) | 0.27679 (13) | 0.0338 (3) | |
| H3 | 0.4402 | 0.9658 | 0.2815 | 0.041* | |
| C4 | 0.52920 (6) | 0.94626 (11) | 0.27070 (12) | 0.0322 (3) | |
| H4 | 0.5391 | 1.0165 | 0.2714 | 0.039* | |
| C5 | 0.57391 (6) | 0.87387 (11) | 0.26354 (11) | 0.0271 (3) | |
| C6 | 0.63739 (6) | 0.90300 (11) | 0.25798 (12) | 0.0285 (3) | |
| C7 | 0.65339 (7) | 0.99737 (11) | 0.22031 (12) | 0.0332 (3) | |
| H7 | 0.6239 | 1.0453 | 0.1983 | 0.040* | |
| C8 | 0.71324 (7) | 1.01972 (12) | 0.21571 (13) | 0.0363 (4) | |
| H8 | 0.7255 | 1.0838 | 0.1913 | 0.044* | |
| C9 | 0.75478 (7) | 0.94792 (12) | 0.24703 (13) | 0.0361 (4) | |
| H9 | 0.7961 | 0.9608 | 0.2433 | 0.043* | |
| C10 | 0.73499 (7) | 0.85668 (12) | 0.28397 (14) | 0.0376 (4) | |
| H10 | 0.7639 | 0.8075 | 0.3059 | 0.045* | |
| C11 | 0.59619 (6) | 0.68697 (11) | 0.25145 (12) | 0.0282 (3) | |
| C12 | 0.39805 (7) | 0.77851 (12) | 0.28566 (14) | 0.0374 (4) | |
| N1B | 1.00098 (5) | 0.66865 (10) | 0.25099 (11) | 0.0328 (3) | |
| N2B | 0.82233 (6) | 0.58423 (10) | 0.23869 (13) | 0.0426 (4) | |
| N3B | 0.87912 (6) | 0.79976 (11) | 0.21706 (16) | 0.0595 (5) | |
| N4B | 1.15222 (6) | 0.65194 (11) | 0.28236 (15) | 0.0522 (4) | |
| C1B | 0.94394 (6) | 0.63854 (11) | 0.24219 (12) | 0.0302 (3) | |
| C2B | 1.04188 (7) | 0.59585 (12) | 0.26116 (14) | 0.0368 (4) | |
| C3B | 1.02892 (7) | 0.49305 (13) | 0.26150 (17) | 0.0497 (5) | |
| H3B | 1.0597 | 0.4437 | 0.2677 | 0.060* | |
| C4B | 0.97019 (7) | 0.46449 (13) | 0.25256 (16) | 0.0477 (5) | |
| H4B | 0.9602 | 0.3943 | 0.2525 | 0.057* | |
| C5B | 0.92501 (7) | 0.53684 (11) | 0.24356 (13) | 0.0331 (3) | |
| C6B | 0.86123 (7) | 0.50763 (11) | 0.23825 (12) | 0.0325 (3) | |
| C7B | 0.84293 (7) | 0.40674 (12) | 0.23460 (13) | 0.0364 (4) | |
| H7B | 0.8713 | 0.3534 | 0.2336 | 0.044* | |
| C8B | 0.78279 (7) | 0.38510 (12) | 0.23251 (13) | 0.0381 (4) | |
| H8B | 0.7694 | 0.3166 | 0.2310 | 0.046* | |
| C9B | 0.74263 (7) | 0.46356 (13) | 0.23266 (13) | 0.0372 (4) | |
| H9B | 0.7011 | 0.4507 | 0.2310 | 0.045* | |
| C10B | 0.76432 (7) | 0.56175 (13) | 0.23535 (15) | 0.0421 (4) | |
| H10B | 0.7366 | 0.6162 | 0.2348 | 0.051* | |
| C11B | 0.90390 (7) | 0.72465 (12) | 0.22910 (15) | 0.0396 (4) | |
| C12B | 1.10337 (7) | 0.62904 (12) | 0.27276 (15) | 0.0408 (4) | |
| N1C | 0.25051 (5) | 0.53772 (10) | 0.02073 (10) | 0.0328 (3) | |
| N2C | 0.07122 (6) | 0.62043 (11) | −0.00555 (15) | 0.0522 (4) | |
| N3C | 0.13060 (6) | 0.40241 (12) | 0.02803 (17) | 0.0616 (5) | |
| N4C | 0.40066 (6) | 0.55328 (12) | 0.01479 (14) | 0.0520 (4) | |
| C1C | 0.19315 (6) | 0.56632 (11) | 0.02102 (12) | 0.0307 (3) | |
| C2C | 0.29079 (7) | 0.61155 (12) | 0.02084 (13) | 0.0340 (3) | |
| C3C | 0.27729 (7) | 0.71403 (13) | 0.02209 (15) | 0.0429 (4) | |
| H3C | 0.3078 | 0.7639 | 0.0238 | 0.051* | |
| C4C | 0.21814 (7) | 0.74172 (13) | 0.02080 (15) | 0.0422 (4) | |
| H4C | 0.2077 | 0.8116 | 0.0206 | 0.051* | |
| C5C | 0.17368 (7) | 0.66812 (12) | 0.01976 (12) | 0.0325 (3) | |
| C6C | 0.10958 (7) | 0.69596 (12) | 0.01452 (12) | 0.0322 (3) | |
| C7C | 0.09100 (7) | 0.79532 (13) | 0.02696 (15) | 0.0420 (4) | |
| H7C | 0.1192 | 0.8479 | 0.0415 | 0.050* | |
| C8C | 0.03076 (7) | 0.81675 (13) | 0.01785 (15) | 0.0445 (4) | |
| H8C | 0.0170 | 0.8844 | 0.0257 | 0.053* | |
| C9C | −0.00892 (7) | 0.73939 (13) | −0.00260 (14) | 0.0402 (4) | |
| H9C | −0.0505 | 0.7522 | −0.0094 | 0.048* | |
| C10C | 0.01307 (7) | 0.64306 (14) | −0.01301 (18) | 0.0527 (5) | |
| H10C | −0.0145 | 0.5893 | −0.0263 | 0.063* | |
| C11C | 0.15421 (7) | 0.47900 (12) | 0.02419 (15) | 0.0400 (4) | |
| C12C | 0.35214 (7) | 0.57814 (12) | 0.01809 (14) | 0.0396 (4) | |
| N1D | 0.25087 (5) | 0.03678 (9) | 0.02181 (10) | 0.0312 (3) | |
| N2D | 0.42958 (5) | 0.11479 (9) | −0.00983 (11) | 0.0328 (3) | |
| N3D | 0.37265 (6) | −0.09144 (10) | 0.07125 (13) | 0.0432 (4) | |
| N4D | 0.10036 (6) | 0.04871 (12) | 0.00311 (15) | 0.0545 (5) | |
| C1D | 0.30810 (6) | 0.06558 (11) | 0.02102 (11) | 0.0274 (3) | |
| C2D | 0.21010 (6) | 0.10823 (12) | −0.00026 (12) | 0.0325 (3) | |
| C3D | 0.22322 (7) | 0.20789 (12) | −0.02331 (14) | 0.0383 (4) | |
| H3D | 0.1925 | 0.2561 | −0.0382 | 0.046* | |
| C4D | 0.28232 (7) | 0.23508 (12) | −0.02402 (13) | 0.0360 (4) | |
| H4D | 0.2926 | 0.3030 | −0.0398 | 0.043* | |
| C5D | 0.32714 (6) | 0.16403 (11) | −0.00185 (11) | 0.0281 (3) | |
| C6D | 0.39103 (6) | 0.19201 (11) | −0.00522 (11) | 0.0274 (3) | |
| C7D | 0.40905 (7) | 0.29331 (11) | −0.00522 (12) | 0.0312 (3) | |
| H7D | 0.3808 | 0.3464 | −0.0003 | 0.037* | |
| C8D | 0.46879 (7) | 0.31533 (12) | −0.01251 (12) | 0.0336 (3) | |
| H8D | 0.4821 | 0.3838 | −0.0135 | 0.040* | |
| C9D | 0.50870 (7) | 0.23649 (12) | −0.01824 (12) | 0.0335 (3) | |
| H9D | 0.5499 | 0.2495 | −0.0241 | 0.040* | |
| C10D | 0.48740 (7) | 0.13777 (12) | −0.01523 (13) | 0.0354 (4) | |
| H10D | 0.5152 | 0.0835 | −0.0171 | 0.042* | |
| C11D | 0.34799 (6) | −0.01830 (11) | 0.04801 (12) | 0.0316 (3) | |
| C12D | 0.14866 (7) | 0.07449 (13) | 0.00158 (15) | 0.0408 (4) |