| x | y | z | Uiso*/Ueq | ||
| S1 | 0.41711 (5) | 0.77165 (19) | −0.01333 (3) | 0.0266 (2) | |
| S2 | 0.39123 (5) | 1.1072 (2) | 0.08165 (3) | 0.0282 (2) | |
| S3 | 0.26282 (5) | 1.06832 (19) | 0.15267 (3) | 0.0270 (2) | |
| S4 | 0.33462 (5) | 1.07934 (19) | 0.26002 (3) | 0.0268 (2) | |
| N1 | 0.26848 (16) | 0.6479 (6) | −0.02748 (10) | 0.0285 (6) | |
| N2 | 0.27897 (16) | 0.8187 (6) | 0.01681 (10) | 0.0288 (6) | |
| N3 | 0.39960 (17) | 1.3525 (6) | 0.18983 (10) | 0.0292 (6) | |
| N4 | 0.44931 (16) | 1.4137 (6) | 0.23312 (10) | 0.0289 (6) | |
| C1 | 0.3546 (2) | −0.0838 (8) | −0.23078 (12) | 0.0349 (8) | |
| H1A | 0.3223 | −0.2782 | −0.2313 | 0.052* | |
| H1B | 0.4101 | −0.1403 | −0.2341 | 0.052* | |
| H1C | 0.3343 | 0.0547 | −0.2584 | 0.052* | |
| C2 | 0.3500 (2) | 0.0891 (7) | −0.18231 (12) | 0.0263 (7) | |
| C3 | 0.4179 (2) | 0.2240 (8) | −0.15616 (12) | 0.0296 (8) | |
| H3 | 0.4680 | 0.2007 | −0.1687 | 0.036* | |
| C4 | 0.4135 (2) | 0.3902 (7) | −0.11251 (12) | 0.0283 (7) | |
| H4 | 0.4602 | 0.4807 | −0.0955 | 0.034* | |
| C5 | 0.34068 (19) | 0.4251 (7) | −0.09335 (11) | 0.0237 (7) | |
| C6 | 0.27246 (19) | 0.2897 (7) | −0.11872 (12) | 0.0268 (7) | |
| H6 | 0.2225 | 0.3126 | −0.1060 | 0.032* | |
| C7 | 0.2776 (2) | 0.1227 (7) | −0.16224 (12) | 0.0275 (7) | |
| H7 | 0.2309 | 0.0289 | −0.1788 | 0.033* | |
| C8 | 0.33463 (19) | 0.6019 (7) | −0.04729 (11) | 0.0242 (7) | |
| C9 | 0.35275 (19) | 0.8994 (7) | 0.02832 (11) | 0.0255 (7) | |
| C10 | 0.2996 (2) | 1.2661 (7) | 0.10072 (12) | 0.0277 (7) | |
| H10A | 0.3080 | 1.4939 | 0.1092 | 0.033* | |
| H10B | 0.2581 | 1.2551 | 0.0721 | 0.033* | |
| C11 | 0.33781 (19) | 1.1814 (7) | 0.19861 (12) | 0.0247 (7) | |
| C12 | 0.42392 (18) | 1.2861 (7) | 0.27270 (12) | 0.0258 (7) | |
| C13 | 0.46511 (19) | 1.3186 (7) | 0.32295 (12) | 0.0262 (7) | |
| C14 | 0.43531 (19) | 1.1764 (8) | 0.36363 (12) | 0.0278 (7) | |
| H14 | 0.3872 | 1.0580 | 0.3591 | 0.033* | |
| C15 | 0.4755 (2) | 1.2068 (8) | 0.41067 (12) | 0.0292 (7) | |
| H15 | 0.4540 | 1.1096 | 0.4380 | 0.035* | |
| C16 | 0.54653 (19) | 1.3758 (7) | 0.41906 (12) | 0.0285 (7) | |
| C17 | 0.5753 (2) | 1.5225 (8) | 0.37799 (12) | 0.0286 (7) | |
| H17 | 0.6231 | 1.6434 | 0.3826 | 0.034* | |
| C18 | 0.53548 (19) | 1.4947 (8) | 0.33077 (12) | 0.0279 (7) | |
| H18 | 0.5562 | 1.5961 | 0.3035 | 0.033* | |
| C19 | 0.5928 (2) | 1.3981 (9) | 0.46959 (12) | 0.0346 (8) | |
| H19A | 0.6398 | 1.2602 | 0.4708 | 0.052* | |
| H19B | 0.5590 | 1.3294 | 0.4949 | 0.052* | |
| H19C | 0.6096 | 1.6190 | 0.4760 | 0.052* |