x | y | z | Uiso*/Ueq | ||
C1 | 0.2568 (2) | 0.43649 (19) | 0.54143 (6) | 0.0422 (6) | |
H1 | 0.3404 | 0.4330 | 0.5358 | 0.051* | |
C2 | 0.2385 (2) | 0.3917 (2) | 0.58046 (6) | 0.0505 (6) | |
H2A | 0.3022 | 0.4132 | 0.5968 | 0.061* | |
H2B | 0.1671 | 0.4198 | 0.5911 | 0.061* | |
C3 | 0.2312 (2) | 0.2773 (2) | 0.58093 (7) | 0.0527 (7) | |
H3A | 0.3069 | 0.2479 | 0.5751 | 0.063* | |
H3B | 0.2081 | 0.2538 | 0.6061 | 0.063* | |
C4 | 0.1451 (2) | 0.24306 (19) | 0.55241 (6) | 0.0401 (5) | |
C5 | 0.1853 (2) | 0.26898 (18) | 0.51258 (6) | 0.0359 (5) | |
H5 | 0.2602 | 0.2362 | 0.5067 | 0.043* | |
C6 | 0.0911 (2) | 0.23517 (18) | 0.48488 (6) | 0.0388 (5) | |
H6A | 0.1250 | 0.2038 | 0.4623 | 0.047* | |
H6B | 0.0387 | 0.1860 | 0.4968 | 0.047* | |
C7 | 0.02808 (19) | 0.33336 (18) | 0.47485 (6) | 0.0364 (5) | |
H7 | −0.0564 | 0.3221 | 0.4754 | 0.044* | |
C8 | 0.06474 (19) | 0.37144 (19) | 0.43617 (6) | 0.0380 (5) | |
C9 | 0.19841 (18) | 0.37717 (18) | 0.43412 (6) | 0.0362 (5) | |
C10 | 0.25048 (19) | 0.41825 (18) | 0.47103 (6) | 0.0369 (5) | |
H10 | 0.3308 | 0.3927 | 0.4721 | 0.044* | |
C11 | 0.19213 (18) | 0.38589 (18) | 0.50856 (6) | 0.0342 (5) | |
C12 | 0.2580 (3) | 0.5349 (2) | 0.46378 (7) | 0.0541 (7) | |
H12A | 0.2160 | 0.5725 | 0.4834 | 0.065* | |
H12B | 0.3387 | 0.5574 | 0.4640 | 0.065* | |
C13 | 0.2039 (2) | 0.5545 (2) | 0.42508 (7) | 0.0503 (6) | |
H13 | 0.2413 | 0.6133 | 0.4124 | 0.060* | |
C14 | 0.2339 (2) | 0.4561 (2) | 0.40577 (6) | 0.0454 (6) | |
H14 | 0.3185 | 0.4527 | 0.4022 | 0.054* | |
C15 | 0.0062 (2) | 0.4726 (2) | 0.42595 (7) | 0.0480 (6) | |
H15A | −0.0228 | 0.4664 | 0.4000 | 0.058* | |
H15B | −0.0612 | 0.4803 | 0.4424 | 0.058* | |
C16 | 0.0749 (3) | 0.5707 (2) | 0.42826 (7) | 0.0531 (7) | |
H16 | 0.0586 | 0.6035 | 0.4529 | 0.064* | |
C17 | 0.06348 (18) | 0.40758 (17) | 0.50614 (6) | 0.0336 (5) | |
H17 | 0.0497 | 0.4792 | 0.4982 | 0.040* | |
C18 | 0.0243 (2) | 0.28618 (19) | 0.55827 (7) | 0.0415 (5) | |
H18A | −0.0319 | 0.2410 | 0.5460 | 0.050* | |
H18B | 0.0070 | 0.2875 | 0.5854 | 0.050* | |
C19 | 0.0950 (2) | 0.0736 (2) | 0.57788 (7) | 0.0531 (7) | |
C20 | 0.3107 (4) | 0.6053 (3) | 0.55720 (12) | 0.0920 (12) | |
H20A | 0.3241 | 0.5891 | 0.5836 | 0.138* | |
H20B | 0.2859 | 0.6760 | 0.5550 | 0.138* | |
H20C | 0.3814 | 0.5956 | 0.5430 | 0.138* | |
C21 | −0.0699 (4) | 0.6774 (3) | 0.40392 (12) | 0.1110 (17) | |
H21A | −0.1243 | 0.6210 | 0.4037 | 0.167* | |
H21B | −0.0878 | 0.7241 | 0.3834 | 0.167* | |
H21C | −0.0751 | 0.7133 | 0.4278 | 0.167* | |
C22 | 0.2309 (3) | 0.4802 (3) | 0.34001 (8) | 0.0855 (11) | |
H22A | 0.2215 | 0.5538 | 0.3417 | 0.128* | |
H22B | 0.1949 | 0.4556 | 0.3170 | 0.128* | |
H22C | 0.3124 | 0.4635 | 0.3396 | 0.128* | |
C23 | −0.1048 (2) | 0.4258 (2) | 0.54681 (7) | 0.0426 (5) | |
H23A | −0.1374 | 0.4002 | 0.5706 | 0.051* | |
H23B | −0.1514 | 0.3981 | 0.5261 | 0.051* | |
C24 | −0.1135 (3) | 0.5397 (2) | 0.54635 (9) | 0.0624 (8) | |
H24A | −0.0592 | 0.5682 | 0.5644 | 0.094* | |
H24B | −0.1912 | 0.5600 | 0.5532 | 0.094* | |
H24C | −0.0957 | 0.5648 | 0.5212 | 0.094* | |
C25 | 0.39217 (18) | 0.08850 (16) | 0.71788 (6) | 0.0320 (5) | |
H25 | 0.4767 | 0.0942 | 0.7212 | 0.038* | |
C26 | 0.3616 (2) | 0.14105 (18) | 0.68090 (6) | 0.0408 (5) | |
H26A | 0.4200 | 0.1237 | 0.6619 | 0.049* | |
H26B | 0.2873 | 0.1148 | 0.6720 | 0.049* | |
C27 | 0.3544 (2) | 0.25473 (18) | 0.68429 (6) | 0.0399 (5) | |
H27A | 0.3261 | 0.2841 | 0.6605 | 0.048* | |
H27B | 0.4311 | 0.2831 | 0.6894 | 0.048* | |
C28 | 0.27342 (18) | 0.28149 (16) | 0.71598 (6) | 0.0313 (5) | |
C29 | 0.32419 (18) | 0.24848 (16) | 0.75345 (6) | 0.0309 (4) | |
H29 | 0.3994 | 0.2820 | 0.7582 | 0.037* | |
C30 | 0.2373 (2) | 0.27287 (16) | 0.78494 (6) | 0.0364 (5) | |
H30A | 0.2768 | 0.3006 | 0.8072 | 0.044* | |
H30B | 0.1802 | 0.3228 | 0.7762 | 0.044* | |
C31 | 0.18008 (18) | 0.17164 (16) | 0.79424 (6) | 0.0334 (5) | |
H31 | 0.0956 | 0.1804 | 0.7967 | 0.040* | |
C32 | 0.22999 (19) | 0.12554 (17) | 0.83008 (6) | 0.0350 (5) | |
C33 | 0.36444 (19) | 0.12486 (17) | 0.82810 (6) | 0.0338 (5) | |
C34 | 0.40731 (17) | 0.09500 (16) | 0.78846 (6) | 0.0312 (4) | |
H34 | 0.4846 | 0.1263 | 0.7856 | 0.037* | |
C35 | 0.33562 (16) | 0.13118 (15) | 0.75396 (5) | 0.0272 (4) | |
C36 | 0.42728 (19) | −0.02177 (18) | 0.79183 (6) | 0.0383 (5) | |
H36A | 0.3865 | −0.0580 | 0.7716 | 0.046* | |
H36B | 0.5097 | −0.0376 | 0.7900 | 0.046* | |
C37 | 0.38056 (19) | −0.05397 (17) | 0.83042 (6) | 0.0361 (5) | |
H37 | 0.4222 | −0.1147 | 0.8401 | 0.043* | |
C38 | 0.41089 (19) | 0.03980 (18) | 0.85266 (6) | 0.0369 (5) | |
H38 | 0.4959 | 0.0458 | 0.8539 | 0.044* | |
C39 | 0.17956 (19) | 0.01971 (18) | 0.83848 (6) | 0.0391 (5) | |
H39A | 0.1624 | 0.0166 | 0.8656 | 0.047* | |
H39B | 0.1059 | 0.0142 | 0.8250 | 0.047* | |
C40 | 0.2514 (2) | −0.07378 (17) | 0.82849 (6) | 0.0366 (5) | |
H40 | 0.2319 | −0.0947 | 0.8024 | 0.044* | |
C41 | 0.20902 (16) | 0.10515 (16) | 0.75957 (6) | 0.0284 (4) | |
H41 | 0.1999 | 0.0317 | 0.7657 | 0.034* | |
C42 | 0.15309 (19) | 0.23520 (17) | 0.71190 (6) | 0.0367 (5) | |
H42A | 0.0981 | 0.2770 | 0.7262 | 0.044* | |
H42B | 0.1304 | 0.2374 | 0.6852 | 0.044* | |
C43 | 0.21456 (19) | 0.45045 (17) | 0.69410 (6) | 0.0368 (5) | |
C44 | 0.4515 (3) | −0.0713 (2) | 0.69438 (9) | 0.0706 (9) | |
H44A | 0.4605 | −0.0428 | 0.6692 | 0.106* | |
H44B | 0.4286 | −0.1425 | 0.6924 | 0.106* | |
H44C | 0.5242 | −0.0667 | 0.7079 | 0.106* | |
C45 | 0.4057 (3) | −0.0248 (2) | 0.91444 (7) | 0.0575 (7) | |
H45A | 0.3667 | −0.0890 | 0.9092 | 0.086* | |
H45B | 0.3901 | −0.0041 | 0.9403 | 0.086* | |
H45C | 0.4882 | −0.0337 | 0.9110 | 0.086* | |
C46 | 0.1203 (2) | −0.2031 (2) | 0.84451 (8) | 0.0578 (7) | |
H46A | 0.0578 | −0.1553 | 0.8490 | 0.087* | |
H46B | 0.1102 | −0.2630 | 0.8604 | 0.087* | |
H46C | 0.1200 | −0.2236 | 0.8182 | 0.087* | |
C47 | 0.02761 (19) | 0.09681 (19) | 0.72501 (7) | 0.0428 (6) | |
H47A | −0.0084 | 0.1189 | 0.7013 | 0.051* | |
H47B | −0.0132 | 0.1307 | 0.7458 | 0.051* | |
C48 | 0.0124 (2) | −0.0161 (2) | 0.72891 (10) | 0.0645 (8) | |
H48A | 0.0617 | −0.0509 | 0.7109 | 0.097* | |
H48B | −0.0675 | −0.0339 | 0.7241 | 0.097* | |
H48C | 0.0332 | −0.0368 | 0.7543 | 0.097* | |
C1' | 0.0897 (2) | −0.0336 (2) | 0.56605 (8) | 0.0553 (7) | |
C2' | 0.0381 (2) | −0.1087 (3) | 0.58835 (9) | 0.0642 (8) | |
C3' | 0.0275 (3) | −0.2063 (3) | 0.57384 (13) | 0.0817 (11) | |
H3' | −0.0092 | −0.2571 | 0.5883 | 0.098* | |
C4' | 0.0689 (4) | −0.2303 (3) | 0.53928 (13) | 0.0997 (14) | |
H4' | 0.0612 | −0.2974 | 0.5300 | 0.120* | |
C5' | 0.1214 (5) | −0.1580 (3) | 0.51803 (12) | 0.1061 (15) | |
H5' | 0.1517 | −0.1752 | 0.4942 | 0.127* | |
C6' | 0.1303 (4) | −0.0612 (3) | 0.53097 (9) | 0.0766 (10) | |
H6' | 0.1653 | −0.0114 | 0.5156 | 0.092* | |
C1'' | 0.22222 (19) | 0.55868 (17) | 0.70302 (6) | 0.0365 (5) | |
C2'' | 0.1771 (3) | 0.6321 (2) | 0.67866 (8) | 0.0542 (7) | |
C3'' | 0.1854 (3) | 0.7340 (2) | 0.68911 (10) | 0.0672 (9) | |
H3'' | 0.1571 | 0.7846 | 0.6727 | 0.081* | |
C4'' | 0.2335 (3) | 0.7625 (2) | 0.72248 (10) | 0.0643 (8) | |
H4'' | 0.2361 | 0.8321 | 0.7292 | 0.077* | |
C5'' | 0.2778 (2) | 0.6908 (2) | 0.74615 (8) | 0.0548 (7) | |
H5'' | 0.3122 | 0.7106 | 0.7691 | 0.066* | |
C6'' | 0.2721 (2) | 0.59137 (19) | 0.73669 (7) | 0.0429 (5) | |
H6'' | 0.3029 | 0.5424 | 0.7533 | 0.051* | |
N1 | −0.0034 (3) | −0.0889 (3) | 0.62340 (8) | 0.0928 (10) | |
H1A | 0.0242 | −0.0281 | 0.6312 | 0.111* | |
H1B | 0.0201 | −0.1384 | 0.6394 | 0.111* | |
N2 | 0.01194 (16) | 0.38839 (15) | 0.54309 (5) | 0.0373 (4) | |
N3 | 0.1290 (3) | 0.6066 (2) | 0.64485 (7) | 0.0889 (10) | |
H3C | 0.0735 | 0.6526 | 0.6394 | 0.107* | |
H3D | 0.0974 | 0.5438 | 0.6467 | 0.107* | |
N4 | 0.14633 (14) | 0.13030 (14) | 0.72516 (5) | 0.0328 (4) | |
O1 | 0.0612 (2) | 0.10686 (18) | 0.60764 (5) | 0.0740 (6) | |
O2 | 0.14170 (17) | 0.13201 (13) | 0.55120 (4) | 0.0500 (4) | |
O3 | 0.24945 (15) | 0.28229 (13) | 0.42563 (4) | 0.0443 (4) | |
H3 | 0.2200 | 0.2586 | 0.4061 | 0.066* | |
O4 | 0.02651 (16) | 0.29539 (14) | 0.41009 (5) | 0.0487 (4) | |
H4 | 0.0438 | 0.3130 | 0.3882 | 0.073* | |
O5 | 0.17912 (16) | 0.43398 (15) | 0.37103 (4) | 0.0538 (5) | |
O6 | 0.0426 (2) | 0.63931 (16) | 0.39921 (6) | 0.0710 (6) | |
O7 | 0.22516 (17) | 0.54113 (14) | 0.54284 (5) | 0.0554 (5) | |
O8 | 0.16607 (18) | 0.41487 (13) | 0.66696 (5) | 0.0538 (5) | |
O9 | 0.26648 (14) | 0.39190 (11) | 0.71983 (4) | 0.0373 (3) | |
O10 | 0.36612 (14) | −0.01612 (12) | 0.71417 (4) | 0.0407 (4) | |
O11 | 0.19519 (16) | 0.19342 (13) | 0.85988 (4) | 0.0490 (4) | |
H11 | 0.2113 | 0.1673 | 0.8806 | 0.059* | |
O12 | 0.36556 (16) | 0.05052 (14) | 0.88956 (4) | 0.0481 (4) | |
O13 | 0.22545 (14) | −0.15629 (13) | 0.85308 (4) | 0.0448 (4) | |
O14 | 0.41392 (15) | 0.21944 (12) | 0.83770 (4) | 0.0441 (4) | |
H14A | 0.3753 | 0.2467 | 0.8599 | 0.053* |