x | y | z | Uiso*/Ueq | ||
Br1 | 0.75295 (3) | 0.93707 (4) | 0.51515 (3) | 0.06917 (15) | |
N1 | 0.8315 (2) | 0.5830 (2) | 0.57685 (15) | 0.0384 (5) | |
N2 | 1.0326 (2) | 0.7189 (2) | 0.62364 (16) | 0.0407 (5) | |
C1 | 0.9118 (3) | 0.7064 (3) | 0.5843 (2) | 0.0439 (6) | |
H1 | 0.8858 | 0.7766 | 0.5640 | 0.053* | |
C2 | 1.0322 (2) | 0.5974 (2) | 0.64403 (18) | 0.0363 (5) | |
C3 | 1.1313 (3) | 0.5558 (3) | 0.6834 (2) | 0.0497 (7) | |
H3 | 1.2196 | 0.6159 | 0.7050 | 0.060* | |
C4 | 1.0966 (3) | 0.4233 (3) | 0.6901 (2) | 0.0609 (8) | |
H4 | 1.1626 | 0.3902 | 0.7168 | 0.073* | |
C5 | 0.9681 (3) | 0.3364 (3) | 0.6591 (2) | 0.0573 (7) | |
H5 | 0.9483 | 0.2449 | 0.6650 | 0.069* | |
C6 | 0.8695 (3) | 0.3772 (3) | 0.6207 (2) | 0.0449 (6) | |
H6 | 0.7811 | 0.3170 | 0.5997 | 0.054* | |
C7 | 0.9039 (2) | 0.5104 (2) | 0.61354 (18) | 0.0351 (5) | |
C8 | 0.6876 (2) | 0.5379 (3) | 0.5428 (2) | 0.0454 (6) | |
H8A | 0.6617 | 0.4377 | 0.5084 | 0.054* | |
H8B | 0.6699 | 0.5814 | 0.4955 | 0.054* | |
C9 | 0.6061 (2) | 0.5776 (3) | 0.6319 (2) | 0.0438 (6) | |
C10 | 0.5443 (3) | 0.4785 (3) | 0.6729 (2) | 0.0456 (6) | |
H10 | 0.5523 | 0.3835 | 0.6449 | 0.055* | |
C11 | 0.4705 (3) | 0.5178 (3) | 0.7550 (2) | 0.0521 (7) | |
C12 | 0.4583 (3) | 0.6547 (3) | 0.7952 (2) | 0.0537 (7) | |
C13 | 0.5222 (3) | 0.7534 (3) | 0.7543 (2) | 0.0553 (7) | |
C14 | 0.5963 (3) | 0.7155 (3) | 0.6720 (2) | 0.0508 (7) | |
H14 | 0.6399 | 0.7839 | 0.6435 | 0.061* | |
C15 | 0.4234 (4) | 0.2906 (4) | 0.7695 (3) | 0.0873 (12) | |
H15A | 0.3873 | 0.2414 | 0.6998 | 0.131* | |
H15B | 0.3783 | 0.2416 | 0.8112 | 0.131* | |
H15C | 0.5166 | 0.2951 | 0.7756 | 0.131* | |
C16 | 0.4304 (4) | 0.7401 (6) | 0.9699 (3) | 0.1083 (17) | |
H16A | 0.4738 | 0.6735 | 0.9805 | 0.162* | |
H16B | 0.3620 | 0.7526 | 1.0150 | 0.162* | |
H16C | 0.4944 | 0.8286 | 0.9835 | 0.162* | |
C17 | 0.5773 (7) | 0.9936 (4) | 0.7672 (4) | 0.119 (2) | |
H17A | 0.6705 | 0.9984 | 0.7736 | 0.179* | |
H17B | 0.5622 | 1.0823 | 0.8082 | 0.179* | |
H17C | 0.5478 | 0.9731 | 0.6973 | 0.179* | |
C18 | 1.1457 (3) | 0.8450 (3) | 0.6461 (2) | 0.0536 (7) | |
H18A | 1.1451 | 0.8826 | 0.5925 | 0.064* | |
H18B | 1.2277 | 0.8182 | 0.6483 | 0.064* | |
C19 | 1.1387 (3) | 0.9570 (3) | 0.7460 (2) | 0.0450 (6) | |
C20 | 1.0657 (4) | 1.0516 (3) | 0.7490 (2) | 0.0671 (9) | |
H20 | 1.0205 | 1.0466 | 0.6873 | 0.081* | |
C21 | 1.0563 (4) | 1.1546 (3) | 0.8403 (2) | 0.0677 (9) | |
H21 | 1.0048 | 1.2198 | 0.8403 | 0.081* | |
C22 | 1.1192 (3) | 1.1659 (3) | 0.9317 (2) | 0.0452 (6) | |
C23 | 1.1931 (3) | 1.0704 (3) | 0.9268 (2) | 0.0532 (7) | |
H23 | 1.2390 | 1.0752 | 0.9883 | 0.064* | |
C24 | 1.2033 (3) | 0.9667 (3) | 0.8350 (2) | 0.0533 (7) | |
H24 | 1.2558 | 0.9019 | 0.8342 | 0.064* | |
C25 | 1.1111 (3) | 1.2836 (3) | 1.0308 (2) | 0.0591 (8) | |
C26 | 0.9702 (4) | 1.3046 (5) | 1.0365 (3) | 0.0903 (13) | |
H26A | 0.9665 | 1.3779 | 1.0993 | 0.135* | |
H26B | 0.9085 | 1.2186 | 1.0334 | 0.135* | |
H26C | 0.9472 | 1.3306 | 0.9804 | 0.135* | |
C27 | 1.2089 (5) | 1.4190 (4) | 1.0328 (4) | 0.1013 (15) | |
H27A | 1.2976 | 1.4066 | 1.0315 | 0.152* | |
H27B | 1.2037 | 1.4947 | 1.0937 | 0.152* | |
H27C | 1.1868 | 1.4408 | 0.9745 | 0.152* | |
C28 | 1.1443 (4) | 1.2485 (5) | 1.1241 (3) | 0.0840 (11) | |
H28A | 1.2353 | 1.2435 | 1.1266 | 0.126* | |
H28B | 1.0870 | 1.1594 | 1.1196 | 0.126* | |
H28C | 1.1315 | 1.3204 | 1.1846 | 0.126* | |
O1 | 0.4055 (2) | 0.4294 (3) | 0.80195 (18) | 0.0717 (6) | |
O2 | 0.3740 (2) | 0.6898 (3) | 0.86948 (17) | 0.0741 (7) | |
O3 | 0.5058 (3) | 0.8868 (3) | 0.8002 (2) | 0.0870 (8) | |
O4 | 0.5832 (3) | 0.1696 (3) | 0.4946 (3) | 0.0969 (10) | |
H4A | 0.499 (2) | 0.144 (6) | 0.501 (4) | 0.145* | |
H4B | 0.623 (5) | 0.107 (5) | 0.501 (4) | 0.145* |