| x | y | z | Uiso*/Ueq | ||
| N1 | 0.5416 (2) | 0.5852 (2) | 0.22552 (17) | 0.0132 (4) | |
| H1n | 0.6455 | 0.5972 | 0.1962 | 0.016* | |
| H2n | 0.4779 | 0.6848 | 0.2016 | 0.016* | |
| H3n | 0.4960 | 0.4735 | 0.2011 | 0.016* | |
| N2 | 0.5499 (2) | 0.5853 (3) | 0.34964 (17) | 0.0145 (4) | |
| C1 | 0.3807 (3) | 0.5724 (3) | 0.3936 (3) | 0.0189 (5) | |
| H1a | 0.3169 | 0.6834 | 0.3677 | 0.028* | |
| H1b | 0.3832 | 0.5699 | 0.4773 | 0.028* | |
| H1c | 0.3286 | 0.4551 | 0.3652 | 0.028* | |
| C2 | 0.6471 (3) | 0.4186 (3) | 0.3845 (2) | 0.0206 (5) | |
| H2a | 0.7575 | 0.4255 | 0.3499 | 0.031* | |
| H2b | 0.5912 | 0.3018 | 0.3590 | 0.031* | |
| H2c | 0.6576 | 0.4169 | 0.4679 | 0.031* | |
| P1 | 0.45797 (6) | 0.05934 (7) | 0.10615 (6) | 0.01209 (15) | |
| H1 | 0.4666 | 0.0529 | −0.0064 | 0.015* | |
| O1 | 0.35870 (18) | −0.1101 (2) | 0.14409 (14) | 0.0153 (3) | |
| O2 | 0.39202 (17) | 0.2526 (2) | 0.13797 (14) | 0.0165 (4) | |
| O3 | 0.63746 (19) | 0.0285 (2) | 0.15307 (17) | 0.0196 (4) | |
| H1o | 0.7059 | 0.1224 | 0.1417 | 0.024* |