x | y | z | Uiso*/Ueq | ||
Al1 | 0.22665 (7) | 0.79946 (6) | 0.78731 (6) | 0.0419 (3) | |
P1 | −0.16571 (10) | 0.71060 (10) | 0.62146 (10) | 0.0880 (4) | |
P2 | 0.18913 (13) | 1.08771 (11) | 0.97295 (11) | 0.1047 (5) | |
N1 | 0.0608 (2) | 0.7524 (2) | 0.7248 (2) | 0.0574 (6) | |
N2 | −0.0133 (3) | 0.7202 (4) | 0.7910 (3) | 0.1033 (13) | |
N3 | 0.2190 (2) | 0.9204 (2) | 0.86843 (18) | 0.0537 (6) | |
N4 | 0.3412 (2) | 0.9627 (2) | 0.9076 (2) | 0.0652 (7) | |
N5 | 0.3149 (2) | 0.70050 (18) | 0.86114 (16) | 0.0479 (6) | |
N6 | 0.3367 (2) | 0.83042 (17) | 0.69477 (16) | 0.0435 (5) | |
C1 | −0.1375 (5) | 0.6917 (5) | 0.7425 (4) | 0.125 (2) | |
H1 | −0.2025 | 0.6632 | 0.7766 | 0.149* | |
C2 | −0.0057 (4) | 0.7533 (3) | 0.6309 (3) | 0.0762 (10) | |
H2 | 0.0327 | 0.7753 | 0.5763 | 0.091* | |
C3 | 0.1292 (3) | 0.9771 (3) | 0.8954 (3) | 0.0717 (9) | |
H3 | 0.0415 | 0.9581 | 0.8738 | 0.086* | |
C4 | 0.3387 (4) | 1.0485 (3) | 0.9637 (3) | 0.0806 (11) | |
H4 | 0.4141 | 1.0871 | 0.9975 | 0.097* | |
C5 | 0.5225 (3) | 0.6473 (3) | 0.9408 (3) | 0.0738 (10) | |
H5A | 0.5084 | 0.6655 | 1.0076 | 0.111* | |
H5B | 0.6123 | 0.6638 | 0.9364 | 0.111* | |
H5C | 0.4967 | 0.5722 | 0.9253 | 0.111* | |
C6 | 0.4445 (3) | 0.7107 (2) | 0.8674 (2) | 0.0504 (7) | |
C7 | 0.5112 (3) | 0.7783 (2) | 0.8092 (2) | 0.0525 (7) | |
H7 | 0.6000 | 0.7900 | 0.8291 | 0.063* | |
C8 | 0.4642 (3) | 0.8307 (2) | 0.7260 (2) | 0.0493 (7) | |
C9 | 0.5580 (3) | 0.8893 (3) | 0.6683 (3) | 0.0737 (10) | |
H9A | 0.5349 | 0.8682 | 0.5983 | 0.111* | |
H9B | 0.6432 | 0.8721 | 0.6920 | 0.111* | |
H9C | 0.5562 | 0.9651 | 0.6778 | 0.111* | |
C10 | 0.2540 (3) | 0.6173 (3) | 0.9171 (2) | 0.0582 (8) | |
C11 | 0.2390 (3) | 0.6407 (3) | 1.0157 (3) | 0.0725 (10) | |
C12 | 0.1862 (4) | 0.5554 (5) | 1.0671 (4) | 0.0997 (16) | |
H12 | 0.1770 | 0.5676 | 1.1339 | 0.120* | |
C13 | 0.1485 (5) | 0.4568 (5) | 1.0230 (5) | 0.1080 (17) | |
H13 | 0.1132 | 0.4027 | 1.0593 | 0.130* | |
C14 | 0.1618 (4) | 0.4355 (4) | 0.9258 (4) | 0.0977 (14) | |
H14 | 0.1370 | 0.3667 | 0.8966 | 0.117* | |
C15 | 0.2122 (3) | 0.5161 (3) | 0.8695 (3) | 0.0715 (10) | |
C16 | 0.2732 (4) | 0.7513 (4) | 1.0672 (3) | 0.0849 (12) | |
H16 | 0.3084 | 0.7988 | 1.0194 | 0.102* | |
C17 | 0.3773 (6) | 0.7541 (6) | 1.1615 (3) | 0.138 (2) | |
H17A | 0.3416 | 0.7163 | 1.2133 | 0.207* | |
H17B | 0.4057 | 0.8272 | 1.1849 | 0.207* | |
H17C | 0.4491 | 0.7207 | 1.1450 | 0.207* | |
C18 | 0.1544 (5) | 0.7959 (5) | 1.0947 (4) | 0.1133 (16) | |
H18A | 0.0886 | 0.7905 | 1.0366 | 0.170* | |
H18B | 0.1766 | 0.8697 | 1.1178 | 0.170* | |
H18C | 0.1231 | 0.7555 | 1.1468 | 0.170* | |
C19 | 0.2203 (4) | 0.4905 (3) | 0.7606 (3) | 0.0836 (11) | |
H19 | 0.2347 | 0.5587 | 0.7289 | 0.100* | |
C20 | 0.0958 (6) | 0.4301 (5) | 0.7050 (5) | 0.142 (2) | |
H20A | 0.0760 | 0.3648 | 0.7371 | 0.213* | |
H20B | 0.1056 | 0.4137 | 0.6368 | 0.213* | |
H20C | 0.0271 | 0.4737 | 0.7059 | 0.213* | |
C21 | 0.3319 (6) | 0.4291 (5) | 0.7488 (5) | 0.149 (2) | |
H21A | 0.4112 | 0.4722 | 0.7761 | 0.224* | |
H21B | 0.3313 | 0.4118 | 0.6789 | 0.224* | |
H21C | 0.3242 | 0.3642 | 0.7839 | 0.224* | |
C22 | 0.2938 (3) | 0.8573 (2) | 0.5916 (2) | 0.0476 (6) | |
C23 | 0.2616 (3) | 0.9594 (2) | 0.5707 (2) | 0.0548 (7) | |
C24 | 0.2151 (4) | 0.9782 (3) | 0.4717 (3) | 0.0702 (9) | |
H24 | 0.1928 | 1.0458 | 0.4561 | 0.084* | |
C25 | 0.2012 (4) | 0.8998 (4) | 0.3964 (3) | 0.0782 (10) | |
H25 | 0.1699 | 0.9140 | 0.3306 | 0.094* | |
C26 | 0.2336 (4) | 0.8011 (3) | 0.4187 (3) | 0.0776 (10) | |
H26 | 0.2243 | 0.7484 | 0.3672 | 0.093* | |
C27 | 0.2802 (3) | 0.7761 (3) | 0.5160 (2) | 0.0613 (8) | |
C28 | 0.2762 (4) | 1.0491 (3) | 0.6497 (3) | 0.0691 (9) | |
H28 | 0.3124 | 1.0225 | 0.7140 | 0.083* | |
C29 | 0.3710 (4) | 1.1436 (3) | 0.6248 (3) | 0.0898 (12) | |
H29A | 0.4510 | 1.1183 | 0.6161 | 0.135* | |
H29B | 0.3860 | 1.1975 | 0.6789 | 0.135* | |
H29C | 0.3348 | 1.1737 | 0.5641 | 0.135* | |
C30 | 0.1480 (5) | 1.0861 (4) | 0.6605 (3) | 0.0971 (14) | |
H30A | 0.1175 | 1.1232 | 0.6023 | 0.146* | |
H30B | 0.1579 | 1.1336 | 0.7193 | 0.146* | |
H30C | 0.0869 | 1.0252 | 0.6669 | 0.146* | |
C31 | 0.3132 (4) | 0.6642 (3) | 0.5355 (3) | 0.0788 (10) | |
H31 | 0.3299 | 0.6582 | 0.6084 | 0.095* | |
C32 | 0.2037 (7) | 0.5800 (4) | 0.4934 (5) | 0.143 (2) | |
H32A | 0.1274 | 0.5943 | 0.5193 | 0.214* | |
H32B | 0.2253 | 0.5107 | 0.5125 | 0.214* | |
H32C | 0.1885 | 0.5813 | 0.4215 | 0.214* | |
C33 | 0.4358 (7) | 0.6444 (5) | 0.4945 (6) | 0.163 (3) | |
H33A | 0.4168 | 0.6331 | 0.4228 | 0.244* | |
H33B | 0.4681 | 0.5822 | 0.5232 | 0.244* | |
H33C | 0.4996 | 0.7056 | 0.5117 | 0.244* |