x | y | z | Uiso*/Ueq | ||
Sm1 | 0.834137 (13) | 0.905657 (10) | 0.251022 (6) | 0.03257 (5) | |
Cl2 | 0.72244 (8) | 0.79917 (6) | 0.36744 (4) | 0.04910 (16) | |
Cl3 | 0.51963 (7) | 0.92727 (7) | 0.22387 (4) | 0.05149 (16) | |
Cl4 | 0.89706 (9) | 1.14430 (6) | 0.20005 (4) | 0.05223 (16) | |
N3 | 1.0834 (2) | 0.84667 (18) | 0.18255 (11) | 0.0400 (5) | |
N1 | 0.7598 (2) | 1.08550 (19) | 0.33380 (11) | 0.0420 (5) | |
N4 | 1.0201 (2) | 0.72192 (18) | 0.29251 (11) | 0.0395 (5) | |
O1 | 0.6146 (2) | 1.1365 (2) | 0.32620 (12) | 0.0609 (6) | |
H1 | 0.5629 | 1.0988 | 0.2943 | 0.091* | |
N2 | 1.0487 (2) | 1.01068 (18) | 0.34079 (11) | 0.0380 (4) | |
N5 | 0.7661 (2) | 0.88995 (19) | 0.11666 (11) | 0.0436 (5) | |
N6 | 0.7487 (2) | 0.68142 (19) | 0.18849 (11) | 0.0424 (5) | |
C24 | 0.8012 (3) | 1.2479 (2) | 0.42591 (13) | 0.0413 (6) | |
C28 | 1.0078 (3) | 1.0932 (2) | 0.38971 (13) | 0.0387 (5) | |
C30 | 1.2153 (3) | 0.5636 (2) | 0.28091 (13) | 0.0387 (5) | |
C34 | 1.1492 (3) | 0.7327 (2) | 0.19293 (13) | 0.0377 (5) | |
C36 | 1.2342 (4) | 0.3413 (3) | 0.30392 (17) | 0.0619 (9) | |
H36 | 1.1901 | 0.2581 | 0.3022 | 0.074* | |
C39 | 1.1232 (3) | 0.6735 (2) | 0.25778 (13) | 0.0364 (5) | |
O2 | 0.7737 (3) | 0.99726 (17) | 0.07745 (10) | 0.0563 (5) | |
H2 | 0.8046 | 1.0603 | 0.1016 | 0.084* | |
C44 | 0.7355 (3) | 0.7852 (2) | 0.08127 (13) | 0.0421 (6) | |
C45 | 0.8487 (3) | 1.1408 (2) | 0.38184 (13) | 0.0388 (5) | |
C48 | 1.1171 (3) | 0.9060 (3) | 0.12670 (14) | 0.0492 (7) | |
H48 | 1.0781 | 0.9866 | 0.1200 | 0.059* | |
C49 | 0.7139 (3) | 0.7787 (3) | 0.00623 (14) | 0.0488 (6) | |
C50 | 1.1485 (3) | 0.4409 (2) | 0.27872 (15) | 0.0492 (6) | |
H50 | 1.0466 | 0.4249 | 0.2605 | 0.059* | |
C56 | 1.2057 (3) | 0.8558 (3) | 0.07822 (15) | 0.0551 (7) | |
H56 | 1.2237 | 0.9005 | 0.0396 | 0.066* | |
C57 | 1.1961 (3) | 0.9757 (2) | 0.34498 (14) | 0.0430 (6) | |
H57 | 1.2273 | 0.9214 | 0.3108 | 0.052* | |
C58 | 1.1091 (3) | 1.1342 (3) | 0.44452 (14) | 0.0512 (7) | |
H58 | 1.0761 | 1.1885 | 0.4784 | 0.061* | |
C60 | 0.7322 (3) | 0.5757 (2) | 0.22425 (16) | 0.0523 (7) | |
H60 | 0.7472 | 0.5842 | 0.2713 | 0.063* | |
C66 | 0.8616 (4) | 1.3709 (2) | 0.42052 (15) | 0.0540 (7) | |
H66 | 0.9350 | 1.3880 | 0.3897 | 0.065* | |
C67 | 0.7224 (3) | 0.6673 (2) | 0.12071 (14) | 0.0456 (6) | |
C68 | 1.3676 (3) | 0.5872 (3) | 0.30676 (15) | 0.0504 (7) | |
H68 | 1.4142 | 0.6694 | 0.3069 | 0.060* | |
C72 | 1.4497 (4) | 0.4863 (3) | 0.33252 (16) | 0.0613 (8) | |
H72 | 1.5516 | 0.5014 | 0.3509 | 0.074* | |
C74 | 0.5744 (4) | 0.8370 (3) | −0.09703 (18) | 0.0715 (9) | |
H74 | 0.4925 | 0.8773 | −0.1194 | 0.086* | |
C76 | 1.3829 (4) | 0.3653 (3) | 0.33123 (16) | 0.0647 (9) | |
H76 | 1.4390 | 0.2987 | 0.3491 | 0.078* | |
C77 | 1.3042 (3) | 1.0162 (3) | 0.39746 (15) | 0.0516 (7) | |
H77 | 1.4059 | 0.9906 | 0.3978 | 0.062* | |
C78 | 1.2397 (3) | 0.6766 (3) | 0.14662 (14) | 0.0498 (6) | |
H78 | 1.2820 | 0.5977 | 0.1549 | 0.060* | |
C81 | 0.6913 (4) | 1.2258 (3) | 0.47195 (15) | 0.0564 (7) | |
H81 | 0.6475 | 1.1433 | 0.4754 | 0.068* | |
C83 | 0.5899 (3) | 0.8375 (3) | −0.02754 (15) | 0.0542 (7) | |
H83 | 0.5172 | 0.8774 | −0.0027 | 0.065* | |
C87 | 0.8122 (4) | 1.4694 (3) | 0.46141 (17) | 0.0631 (8) | |
H87 | 0.8518 | 1.5528 | 0.4571 | 0.076* | |
C88 | 0.7077 (4) | 1.4467 (3) | 0.50742 (17) | 0.0643 (8) | |
H88 | 0.6778 | 1.5136 | 0.5353 | 0.077* | |
C89 | 0.6464 (4) | 1.3248 (4) | 0.51256 (18) | 0.0729 (10) | |
H89 | 0.5736 | 1.3087 | 0.5438 | 0.087* | |
C91 | 0.6808 (6) | 0.7763 (4) | −0.13346 (19) | 0.0888 (13) | |
H91 | 0.6697 | 0.7758 | −0.1806 | 0.107* | |
C92 | 1.2599 (3) | 1.0943 (3) | 0.44881 (16) | 0.0600 (8) | |
H92 | 1.3293 | 1.1199 | 0.4857 | 0.072* | |
C93 | 1.2669 (4) | 0.7385 (3) | 0.08813 (16) | 0.0584 (8) | |
H93 | 1.3258 | 0.7013 | 0.0559 | 0.070* | |
C96 | 0.8206 (4) | 0.7178 (3) | −0.03163 (17) | 0.0679 (9) | |
H96 | 0.9036 | 0.6780 | −0.0098 | 0.081* | |
C99 | 0.8025 (5) | 0.7168 (4) | −0.1020 (2) | 0.0835 (11) | |
H99 | 0.8729 | 0.6757 | −0.1276 | 0.100* | |
C100 | 0.6944 (4) | 0.4556 (3) | 0.19527 (19) | 0.0700 (9) | |
H100 | 0.6852 | 0.3848 | 0.2222 | 0.084* | |
C102 | 0.6710 (5) | 0.4416 (3) | 0.1271 (2) | 0.0852 (12) | |
H102 | 0.6470 | 0.3608 | 0.1063 | 0.102* | |
C105 | 0.6830 (4) | 0.5498 (3) | 0.08822 (18) | 0.0718 (9) | |
H105 | 0.6648 | 0.5428 | 0.0412 | 0.086* | |
O3 | 1.0089 (2) | 0.66543 (19) | 0.35400 (10) | 0.0568 (5) | |
H3 | 0.9363 | 0.6948 | 0.3729 | 0.085* |