x | y | z | Uiso*/Ueq | ||
Cl1A | 0.49786 (7) | 0.24353 (3) | 0.83066 (4) | 0.0730 (2) | |
Cl1B | 0.96923 (7) | 0.24226 (3) | 0.84367 (4) | 0.0776 (2) | |
N1A | 0.21769 (16) | 0.51489 (7) | 0.60279 (10) | 0.0457 (5) | |
N2A | 0.18787 (17) | 0.55321 (8) | 0.67697 (11) | 0.0457 (5) | |
N3A | 0.39006 (18) | 0.44024 (8) | 0.58852 (12) | 0.0492 (6) | |
N4A | 0.55691 (19) | 0.39198 (9) | 0.47173 (13) | 0.0511 (6) | |
C1A | 0.27518 (18) | 0.54304 (9) | 0.76473 (12) | 0.0415 (6) | |
C2A | 0.36726 (19) | 0.49617 (9) | 0.74824 (12) | 0.0461 (6) | |
C3A | 0.32764 (18) | 0.48054 (9) | 0.64684 (12) | 0.0411 (6) | |
C4A | 0.46130 (18) | 0.38147 (8) | 0.61844 (12) | 0.0403 (6) | |
C5A | 0.54902 (18) | 0.35744 (9) | 0.55934 (13) | 0.0421 (6) | |
C6A | 0.61960 (19) | 0.29883 (9) | 0.58605 (14) | 0.0518 (7) | |
C7A | 0.6070 (2) | 0.26396 (10) | 0.66977 (15) | 0.0580 (7) | |
C8A | 0.5203 (2) | 0.28827 (9) | 0.72658 (13) | 0.0509 (7) | |
C9A | 0.44765 (19) | 0.34626 (9) | 0.70194 (12) | 0.0460 (6) | |
C10A | 0.26315 (19) | 0.57736 (8) | 0.85694 (12) | 0.0424 (6) | |
C11A | 0.3742 (2) | 0.57789 (10) | 0.93726 (13) | 0.0539 (7) | |
C12A | 0.3656 (2) | 0.60944 (11) | 1.02456 (15) | 0.0625 (8) | |
C13A | 0.2459 (2) | 0.64019 (10) | 1.03356 (15) | 0.0594 (8) | |
C14A | 0.1350 (2) | 0.63963 (10) | 0.95502 (15) | 0.0604 (8) | |
C15A | 0.1432 (2) | 0.60866 (9) | 0.86679 (14) | 0.0533 (7) | |
N1B | 0.72238 (17) | 0.52522 (8) | 0.62179 (11) | 0.0516 (5) | |
N2B | 0.69078 (18) | 0.56217 (9) | 0.69663 (11) | 0.0513 (6) | |
N3B | 0.88215 (17) | 0.44361 (8) | 0.60966 (12) | 0.0488 (6) | |
N4B | 1.04647 (18) | 0.39335 (9) | 0.49141 (13) | 0.0510 (6) | |
C1B | 0.76350 (18) | 0.54428 (9) | 0.78701 (12) | 0.0413 (6) | |
C2B | 0.84788 (18) | 0.49384 (9) | 0.77092 (12) | 0.0451 (6) | |
C3B | 0.81946 (18) | 0.48419 (9) | 0.66735 (12) | 0.0423 (6) | |
C4B | 0.94813 (18) | 0.38342 (9) | 0.63783 (12) | 0.0420 (6) | |
C5B | 1.03456 (18) | 0.35833 (9) | 0.57797 (13) | 0.0441 (6) | |
C6B | 1.0996 (2) | 0.29824 (9) | 0.60360 (14) | 0.0543 (7) | |
C7B | 1.0828 (2) | 0.26284 (10) | 0.68562 (15) | 0.0600 (8) | |
C8B | 0.9971 (2) | 0.28790 (10) | 0.74217 (14) | 0.0539 (7) | |
C9B | 0.93023 (19) | 0.34753 (9) | 0.71968 (13) | 0.0480 (6) | |
C10B | 0.75168 (17) | 0.57770 (9) | 0.87960 (12) | 0.0403 (6) | |
C11B | 0.8117 (2) | 0.54986 (10) | 0.97074 (13) | 0.0515 (7) | |
C12B | 0.8070 (2) | 0.58188 (11) | 1.05840 (14) | 0.0563 (7) | |
C13B | 0.74198 (19) | 0.64222 (10) | 1.05668 (14) | 0.0527 (7) | |
C14B | 0.6804 (2) | 0.67007 (10) | 0.96768 (15) | 0.0573 (7) | |
C15B | 0.6852 (2) | 0.63790 (9) | 0.87961 (14) | 0.0517 (7) | |
H2NA | 0.120 (2) | 0.5806 (10) | 0.6599 (14) | 0.059 (6)* | |
H3NA | 0.3590 (18) | 0.4435 (9) | 0.5292 (13) | 0.042 (5)* | |
H2A | 0.44000 | 0.47860 | 0.79430 | 0.0550* | |
H4NB | 0.631 (2) | 0.3782 (9) | 0.4504 (15) | 0.058 (6)* | |
H4NA | 0.563 (2) | 0.4346 (12) | 0.4845 (16) | 0.076 (7)* | |
H6A | 0.67640 | 0.28270 | 0.54700 | 0.0620* | |
H7A | 0.65550 | 0.22520 | 0.68740 | 0.0700* | |
H9A | 0.39010 | 0.36150 | 0.74100 | 0.0550* | |
H11A | 0.45470 | 0.55700 | 0.93240 | 0.0650* | |
H12A | 0.44070 | 0.60990 | 1.07740 | 0.0750* | |
H13A | 0.24060 | 0.66100 | 1.09220 | 0.0710* | |
H14A | 0.05440 | 0.66000 | 0.96080 | 0.0720* | |
H15A | 0.06800 | 0.60880 | 0.81400 | 0.0640* | |
H2B | 0.91050 | 0.47090 | 0.81830 | 0.0540* | |
H2NB | 0.624 (2) | 0.5897 (10) | 0.6809 (15) | 0.059 (6)* | |
H3NB | 0.8595 (18) | 0.4500 (9) | 0.5492 (14) | 0.045 (5)* | |
H6B | 1.15590 | 0.28140 | 0.56470 | 0.0650* | |
H4ND | 1.063 (2) | 0.4357 (11) | 0.5059 (15) | 0.065 (7)* | |
H7B | 1.12810 | 0.22320 | 0.70220 | 0.0720* | |
H4NC | 1.116 (2) | 0.3777 (10) | 0.4691 (15) | 0.062 (6)* | |
H9B | 0.87370 | 0.36350 | 0.75900 | 0.0580* | |
H11B | 0.85550 | 0.50940 | 0.97280 | 0.0620* | |
H12B | 0.84760 | 0.56270 | 1.11850 | 0.0680* | |
H13B | 0.74000 | 0.66370 | 1.11550 | 0.0630* | |
H14B | 0.63570 | 0.71020 | 0.96620 | 0.0690* | |
H15B | 0.64320 | 0.65700 | 0.81980 | 0.0620* |