x | y | z | Uiso*/Ueq | Occ. (<1) | |
N1 | 0.64494 (9) | 0.3740 (2) | 0.25570 (9) | 0.0342 (5) | |
O1 | 0.58538 (11) | 0.4927 (3) | 0.34826 (13) | 0.0696 (7) | |
H1 | 0.5815 (18) | 0.459 (4) | 0.3119 (17) | 0.091 (15)* | |
O4 | 0.50732 (14) | 0.3007 (3) | 0.23995 (15) | 0.0555 (13) | 0.642 (5) |
H4 | 0.487042 | 0.337692 | 0.212717 | 0.083* | 0.642 (5) |
O4' | 0.5371 (3) | 0.1431 (7) | 0.1729 (3) | 0.081 (3) | 0.358 (5) |
H4' | 0.499929 | 0.107787 | 0.180638 | 0.121* | 0.358 (5) |
C1 | 0.66421 (11) | 0.2731 (2) | 0.30042 (11) | 0.0317 (6) | |
H1A | 0.703034 | 0.217195 | 0.286952 | 0.038* | |
C2 | 0.61862 (13) | 0.3081 (3) | 0.20410 (13) | 0.0457 (7) | |
H2A | 0.653972 | 0.251314 | 0.186348 | 0.055* | |
H2B | 0.604863 | 0.379158 | 0.176434 | 0.055* | |
C3 | 0.55947 (13) | 0.2191 (3) | 0.21893 (13) | 0.0464 (7) | |
H3 | 0.543834 | 0.170613 | 0.183932 | 0.056* | 0.642 (5) |
H3' | 0.522283 | 0.276920 | 0.234218 | 0.056* | 0.358 (5) |
C4 | 0.58025 (14) | 0.1144 (3) | 0.26241 (13) | 0.0477 (8) | |
H4A | 0.541151 | 0.057974 | 0.273339 | 0.057* | |
H4B | 0.614496 | 0.052832 | 0.245923 | 0.057* | |
C7 | 0.70390 (12) | 0.4597 (3) | 0.24109 (13) | 0.0418 (7) | |
H7A | 0.739601 | 0.399947 | 0.225735 | 0.050* | |
H7B | 0.721159 | 0.503354 | 0.276125 | 0.050* | |
C11 | 0.68338 (11) | 0.3498 (2) | 0.35392 (11) | 0.0330 (6) | |
C12 | 0.64143 (14) | 0.4514 (3) | 0.37613 (13) | 0.0475 (8) | |
C13 | 0.65800 (17) | 0.5142 (3) | 0.42826 (15) | 0.0586 (9) | |
H13 | 0.629526 | 0.582640 | 0.443749 | 0.070* | |
C14 | 0.71505 (17) | 0.4768 (3) | 0.45672 (15) | 0.0584 (9) | |
H14 | 0.725369 | 0.519152 | 0.491998 | 0.070* | |
C15 | 0.75702 (15) | 0.3802 (3) | 0.43525 (13) | 0.0495 (8) | |
H15 | 0.796674 | 0.355656 | 0.455011 | 0.059* | |
C16 | 0.74101 (12) | 0.3179 (3) | 0.38395 (12) | 0.0378 (6) | |
H16 | 0.770627 | 0.250933 | 0.368871 | 0.045* | |
C21 | 0.68809 (11) | 0.5699 (3) | 0.19816 (11) | 0.0350 (6) | |
C22 | 0.63905 (13) | 0.6682 (3) | 0.20784 (12) | 0.0419 (7) | |
H22 | 0.615087 | 0.666722 | 0.242676 | 0.050* | |
C23 | 0.62426 (13) | 0.7679 (3) | 0.16811 (13) | 0.0433 (7) | |
H23 | 0.590397 | 0.833729 | 0.175748 | 0.052* | |
C24 | 0.65872 (13) | 0.7720 (3) | 0.11727 (12) | 0.0403 (7) | |
O2 | 0.64754 (11) | 0.8643 (2) | 0.07398 (9) | 0.0589 (6) | |
C27 | 0.5966 (7) | 0.9663 (14) | 0.0835 (5) | 0.072 (3) | 0.82 (4) |
H27A | 0.553374 | 0.921016 | 0.089000 | 0.108* | 0.82 (4) |
H27B | 0.594104 | 1.027474 | 0.050510 | 0.108* | 0.82 (4) |
H27C | 0.607802 | 1.019893 | 0.117417 | 0.108* | 0.82 (4) |
C27' | 0.5806 (14) | 0.923 (6) | 0.070 (2) | 0.065 (8) | 0.18 (4) |
H27D | 0.567101 | 0.958041 | 0.107442 | 0.097* | 0.18 (4) |
H27E | 0.548981 | 0.851932 | 0.057900 | 0.097* | 0.18 (4) |
H27F | 0.580585 | 0.998125 | 0.042519 | 0.097* | 0.18 (4) |
C25 | 0.70868 (13) | 0.6764 (3) | 0.10696 (13) | 0.0439 (7) | |
H25 | 0.733259 | 0.679525 | 0.072447 | 0.053* | |
C26 | 0.72262 (12) | 0.5768 (3) | 0.14690 (12) | 0.0395 (7) | |
H26 | 0.756625 | 0.511338 | 0.139212 | 0.047* | |
N2 | 0.60744 (9) | 0.1826 (2) | 0.31273 (10) | 0.0383 (6) | |
O3 | 0.41646 (11) | −0.2103 (2) | 0.46241 (12) | 0.0543 (8) | 0.807 (3) |
C31 | 0.56972 (15) | −0.0008 (3) | 0.37903 (16) | 0.0347 (8) | 0.807 (3) |
C32 | 0.56991 (16) | −0.1417 (3) | 0.38677 (16) | 0.0373 (8) | 0.807 (3) |
H32 | 0.606369 | −0.193688 | 0.372450 | 0.045* | 0.807 (3) |
C33 | 0.51887 (15) | −0.2086 (3) | 0.41458 (15) | 0.0410 (9) | 0.807 (3) |
H33 | 0.520469 | −0.305216 | 0.419593 | 0.049* | 0.807 (3) |
C34 | 0.4650 (3) | −0.1337 (7) | 0.4353 (4) | 0.0414 (12) | 0.807 (3) |
C35 | 0.46267 (16) | 0.0054 (4) | 0.42766 (18) | 0.0427 (9) | 0.807 (3) |
H35 | 0.425728 | 0.056923 | 0.441423 | 0.051* | 0.807 (3) |
C36 | 0.51522 (17) | 0.0710 (4) | 0.39942 (16) | 0.0433 (9) | 0.807 (3) |
H36 | 0.513401 | 0.167498 | 0.394115 | 0.052* | 0.807 (3) |
C37 | 0.3584 (3) | −0.1389 (5) | 0.4817 (3) | 0.0555 (14) | 0.807 (3) |
H37A | 0.327839 | −0.203731 | 0.500109 | 0.083* | 0.807 (3) |
H37B | 0.371569 | −0.067890 | 0.508933 | 0.083* | 0.807 (3) |
H37C | 0.335876 | −0.096122 | 0.449219 | 0.083* | 0.807 (3) |
C8 | 0.6279 (2) | 0.0714 (4) | 0.35223 (17) | 0.0386 (10) | 0.807 (3) |
H8A | 0.656337 | 0.110931 | 0.382523 | 0.046* | 0.807 (3) |
H8B | 0.655174 | 0.003572 | 0.331143 | 0.046* | 0.807 (3) |
O3' | 0.3808 (5) | −0.0422 (11) | 0.4830 (5) | 0.051 (2) | 0.193 (3) |
C31' | 0.5554 (8) | 0.0528 (13) | 0.3947 (7) | 0.038 (2) | 0.193 (3) |
C32' | 0.5373 (7) | −0.0836 (13) | 0.3961 (7) | 0.0423 (18) | 0.193 (3) |
H32' | 0.562669 | −0.150686 | 0.376320 | 0.051* | 0.193 (3) |
C33' | 0.4778 (15) | −0.123 (3) | 0.4290 (18) | 0.046 (2) | 0.193 (3) |
H33' | 0.465784 | −0.216326 | 0.433355 | 0.055* | 0.193 (3) |
C34' | 0.4398 (7) | −0.0205 (13) | 0.4532 (7) | 0.045 (2) | 0.193 (3) |
C35' | 0.4582 (6) | 0.1174 (12) | 0.4500 (6) | 0.041 (2) | 0.193 (3) |
H35' | 0.431650 | 0.186024 | 0.467596 | 0.049* | 0.193 (3) |
C36' | 0.5156 (5) | 0.1526 (13) | 0.4208 (6) | 0.039 (2) | 0.193 (3) |
H36' | 0.528306 | 0.246367 | 0.418490 | 0.047* | 0.193 (3) |
C37' | 0.3661 (13) | −0.1853 (19) | 0.4926 (14) | 0.060 (5) | 0.193 (3) |
H37D | 0.324024 | −0.193397 | 0.513728 | 0.089* | 0.193 (3) |
H37E | 0.361821 | −0.232464 | 0.456030 | 0.089* | 0.193 (3) |
H37F | 0.402342 | −0.227054 | 0.514611 | 0.089* | 0.193 (3) |
C8' | 0.6183 (8) | 0.1040 (18) | 0.3664 (6) | 0.039 (3) | 0.193 (3) |
H8C | 0.642506 | 0.163498 | 0.393605 | 0.047* | 0.193 (3) |
H8D | 0.647309 | 0.024347 | 0.358023 | 0.047* | 0.193 (3) |