| x | y | z | Uiso*/Ueq | ||
| S1 | 0.78263 (6) | 0.31009 (7) | 0.67270 (2) | 0.0889 (2) | |
| S2 | 0.60772 (5) | 0.79595 (6) | 0.773134 (19) | 0.08036 (18) | |
| N1 | 0.68705 (13) | 0.56138 (17) | 0.71826 (5) | 0.0665 (3) | |
| N2 | 0.58228 (15) | 0.79774 (19) | 0.68118 (6) | 0.0764 (4) | |
| N3 | 0.6892 (3) | 0.4609 (4) | 0.55333 (8) | 0.1323 (9) | |
| C1 | 0.70156 (16) | 0.4995 (2) | 0.67609 (7) | 0.0696 (4) | |
| C2 | 0.62755 (16) | 0.7066 (2) | 0.71888 (7) | 0.0678 (4) | |
| C3 | 0.59644 (18) | 0.7347 (3) | 0.63894 (8) | 0.0775 (5) | |
| C4 | 0.65498 (17) | 0.5814 (3) | 0.63450 (7) | 0.0745 (5) | |
| C5 | 0.6733 (2) | 0.5142 (3) | 0.58931 (8) | 0.0940 (6) | |
| C6 | 0.84843 (18) | 0.2845 (2) | 0.73261 (7) | 0.0729 (5) | |
| C7 | 0.97186 (19) | 0.3532 (3) | 0.74887 (8) | 0.0858 (6) | |
| H7 | 1.0217 | 0.4096 | 0.7283 | 0.103* | |
| C8 | 1.0201 (2) | 0.3376 (3) | 0.79569 (9) | 0.0886 (6) | |
| H8 | 1.1030 | 0.3847 | 0.8064 | 0.106* | |
| C9 | 0.9493 (2) | 0.2538 (3) | 0.82738 (8) | 0.0825 (5) | |
| C10 | 0.8272 (2) | 0.1824 (3) | 0.80980 (8) | 0.0846 (6) | |
| H10 | 0.7786 | 0.1229 | 0.8301 | 0.102* | |
| C11 | 0.77708 (18) | 0.1978 (2) | 0.76337 (8) | 0.0787 (5) | |
| H11 | 0.6948 | 0.1497 | 0.7525 | 0.094* | |
| C12 | 1.0013 (3) | 0.2400 (4) | 0.87868 (10) | 0.1206 (9) | |
| H12A | 1.0233 | 0.1287 | 0.8861 | 0.181* | |
| H12B | 0.9329 | 0.2767 | 0.8977 | 0.181* | |
| H12C | 1.0811 | 0.3059 | 0.8851 | 0.181* | |
| C13 | 0.6781 (3) | 0.6417 (3) | 0.81484 (8) | 0.0932 (6) | |
| H13A | 0.6102 | 0.5595 | 0.8189 | 0.112* | |
| H13B | 0.7550 | 0.5892 | 0.8028 | 0.112* | |
| C14 | 0.7221 (2) | 0.7210 (2) | 0.86107 (7) | 0.0781 (5) | |
| C15 | 0.8585 (3) | 0.7470 (4) | 0.87499 (10) | 0.1021 (7) | |
| H15 | 0.9228 | 0.7152 | 0.8553 | 0.123* | |
| C16 | 0.8998 (3) | 0.8197 (4) | 0.91789 (13) | 0.1233 (10) | |
| H16 | 0.9918 | 0.8365 | 0.9267 | 0.148* | |
| C17 | 0.8086 (4) | 0.8667 (4) | 0.94725 (11) | 0.1249 (10) | |
| H17 | 0.8378 | 0.9148 | 0.9761 | 0.150* | |
| C18 | 0.6744 (4) | 0.8435 (3) | 0.93449 (10) | 0.1126 (8) | |
| H18 | 0.6112 | 0.8762 | 0.9545 | 0.135* | |
| C19 | 0.6317 (2) | 0.7711 (3) | 0.89167 (9) | 0.0911 (6) | |
| H19 | 0.5394 | 0.7557 | 0.8833 | 0.109* | |
| C20 | 0.5482 (2) | 0.8344 (3) | 0.59621 (8) | 0.0928 (6) | |
| H20A | 0.5996 | 0.8045 | 0.5704 | 0.111* | |
| H20B | 0.5653 | 0.9484 | 0.6033 | 0.111* | |
| C21 | 0.3988 (2) | 0.8112 (3) | 0.58083 (8) | 0.0843 (5) | |
| H21A | 0.3462 | 0.8583 | 0.6043 | 0.101* | |
| H21B | 0.3785 | 0.6959 | 0.5787 | 0.101* | |
| C22 | 0.3585 (2) | 0.8912 (3) | 0.53285 (7) | 0.0885 (6) | |
| H22A | 0.3891 | 1.0033 | 0.5342 | 0.106* | |
| H22B | 0.4049 | 0.8360 | 0.5091 | 0.106* | |
| C23 | 0.2100 (2) | 0.8882 (4) | 0.51799 (9) | 0.1024 (7) | |
| H23A | 0.1632 | 0.9429 | 0.5417 | 0.123* | |
| H23B | 0.1792 | 0.7762 | 0.5162 | 0.123* | |
| C24 | 0.1729 (3) | 0.9695 (4) | 0.47047 (8) | 0.1191 (9) | |
| H24A | 0.0762 | 0.9674 | 0.4629 | 0.179* | |
| H24B | 0.2151 | 0.9124 | 0.4465 | 0.179* | |
| H24C | 0.2038 | 1.0802 | 0.4719 | 0.179* |