| x | y | z | Uiso*/Ueq | ||
| C1 | 0.36882 (15) | 0.54929 (8) | 0.4904 (3) | 0.0249 (6) | |
| C2 | 0.33550 (15) | 0.58031 (8) | 0.5793 (3) | 0.0275 (6) | |
| C3 | 0.30913 (16) | 0.60729 (9) | 0.6494 (3) | 0.0302 (7) | |
| C4 | 0.28074 (18) | 0.63992 (9) | 0.7356 (3) | 0.0356 (7) | |
| H2 | 0.319053 | 0.653154 | 0.795855 | 0.043* | |
| C5 | 0.20206 (19) | 0.63718 (12) | 0.7899 (4) | 0.0499 (9) | |
| H4 | 0.170588 | 0.612238 | 0.763079 | 0.060* | |
| H3 | 0.193744 | 0.647216 | 0.881390 | 0.060* | |
| C6 | 0.2193 (2) | 0.66970 (11) | 0.6900 (4) | 0.0533 (10) | |
| H5 | 0.221801 | 0.700214 | 0.718620 | 0.064* | |
| H6 | 0.198644 | 0.665236 | 0.600306 | 0.064* | |
| C7 | 0.48948 (16) | 0.58097 (9) | 0.5311 (3) | 0.0306 (7) | |
| H7 | 0.459936 | 0.594392 | 0.604475 | 0.037* | |
| C8 | 0.5092 (2) | 0.61607 (9) | 0.4321 (4) | 0.0483 (9) | |
| H8 | 0.462550 | 0.629138 | 0.398310 | 0.072* | |
| H9 | 0.537769 | 0.603441 | 0.358799 | 0.072* | |
| H10 | 0.539979 | 0.638262 | 0.475250 | 0.072* | |
| C9 | 0.55984 (19) | 0.56063 (11) | 0.5888 (5) | 0.0523 (10) | |
| H11 | 0.545423 | 0.536465 | 0.645823 | 0.078* | |
| H12 | 0.587472 | 0.582183 | 0.640576 | 0.078* | |
| H13 | 0.592242 | 0.550058 | 0.517331 | 0.078* | |
| C10 | 0.24079 (15) | 0.51535 (9) | 0.4664 (3) | 0.0309 (6) | |
| H14 | 0.231615 | 0.528595 | 0.554861 | 0.037* | |
| C11 | 0.1891 (2) | 0.53643 (15) | 0.3699 (5) | 0.0730 (14) | |
| H15 | 0.198631 | 0.567589 | 0.368767 | 0.110* | |
| H16 | 0.136417 | 0.531090 | 0.395577 | 0.110* | |
| H17 | 0.198092 | 0.524486 | 0.281836 | 0.110* | |
| C12 | 0.2262 (2) | 0.46796 (10) | 0.4771 (5) | 0.0589 (11) | |
| H18 | 0.263622 | 0.454904 | 0.536161 | 0.088* | |
| H19 | 0.230123 | 0.454725 | 0.389606 | 0.088* | |
| H20 | 0.175270 | 0.463185 | 0.512437 | 0.088* | |
| Cl | 0.40889 (4) | 0.46957 (2) | 0.20903 (8) | 0.03750 (19) | |
| N1 | 0.44187 (12) | 0.54779 (6) | 0.4682 (2) | 0.0244 (5) | |
| N2 | 0.32035 (14) | 0.52226 (8) | 0.4319 (3) | 0.0329 (6) | |
| H1 | 0.3386 (17) | 0.5071 (10) | 0.370 (3) | 0.039* | |
| Mn | 0.500000 | 0.500000 | 0.35079 (6) | 0.02229 (14) |