x | y | z | Uiso*/Ueq | ||
O10 | 0.5636 (3) | 0.0686 (2) | 0.89590 (4) | 0.0513 (6) | |
O11 | 0.5456 (2) | 0.04001 (18) | 0.94906 (4) | 0.0318 (4) | |
O16 | −0.0506 (2) | 0.1699 (2) | 0.96650 (5) | 0.0425 (5) | |
O18 | 0.3702 (2) | 0.4082 (2) | 0.96960 (4) | 0.0375 (4) | |
O23 | 0.2851 (2) | 0.94913 (19) | 0.81098 (4) | 0.0368 (4) | |
O25 | 0.2547 (2) | 1.3408 (2) | 0.78898 (4) | 0.0412 (5) | |
O26 | 0.0084 (3) | 1.2315 (2) | 0.75097 (5) | 0.0403 (4) | |
O27 | −0.1883 (2) | 1.1350 (2) | 0.80154 (5) | 0.0455 (5) | |
O29 | 0.1799 (2) | 1.1452 (2) | 0.84138 (4) | 0.0357 (4) | |
C1 | 0.3003 (3) | 0.7119 (3) | 0.84098 (6) | 0.0350 (5) | |
H1A | 0.2102 | 0.7109 | 0.8553 | 0.042* | |
H1B | 0.2732 | 0.6649 | 0.8202 | 0.042* | |
C2 | 0.3627 (3) | 0.8721 (3) | 0.83662 (6) | 0.0340 (5) | |
H2 | 0.3465 | 0.9303 | 0.8569 | 0.041* | |
C3 | 0.5355 (3) | 0.8560 (3) | 0.83072 (7) | 0.0386 (6) | |
H3A | 0.5623 | 0.8882 | 0.8087 | 0.046* | |
H3B | 0.5940 | 0.9182 | 0.8462 | 0.046* | |
C4 | 0.5683 (3) | 0.6857 (3) | 0.83553 (6) | 0.0319 (5) | |
H4 | 0.5598 | 0.6341 | 0.8143 | 0.038* | |
C5 | 0.7166 (3) | 0.6402 (3) | 0.85043 (7) | 0.0386 (6) | |
H5 | 0.8054 | 0.6996 | 0.8468 | 0.046* | |
C6 | 0.7238 (3) | 0.5161 (3) | 0.86879 (6) | 0.0358 (5) | |
H6 | 0.8196 | 0.4910 | 0.8779 | 0.043* | |
C7 | 0.5914 (3) | 0.4131 (3) | 0.87605 (6) | 0.0313 (5) | |
H7 | 0.6175 | 0.3089 | 0.8681 | 0.038* | |
C8 | 0.5579 (3) | 0.4018 (3) | 0.91260 (6) | 0.0295 (5) | |
H8 | 0.5880 | 0.5004 | 0.9227 | 0.035* | |
C9 | 0.6420 (3) | 0.2733 (3) | 0.93019 (6) | 0.0307 (5) | |
H9A | 0.7513 | 0.2766 | 0.9243 | 0.037* | |
H9B | 0.6345 | 0.2907 | 0.9536 | 0.037* | |
C10 | 0.5798 (3) | 0.1174 (3) | 0.92253 (6) | 0.0315 (5) | |
C12 | 0.5017 (3) | −0.1199 (3) | 0.94565 (7) | 0.0357 (5) | |
H12 | 0.4991 | −0.1471 | 0.9224 | 0.043* | |
C13 | 0.3448 (4) | −0.1438 (3) | 0.95999 (9) | 0.0489 (7) | |
H13A | 0.3546 | −0.1466 | 0.9836 | 0.059* | |
H13B | 0.3063 | −0.2442 | 0.9530 | 0.059* | |
C14 | 0.2249 (4) | −0.0210 (3) | 0.95098 (8) | 0.0449 (7) | |
H14A | 0.2574 | 0.0328 | 0.9313 | 0.054* | |
H14B | 0.1254 | −0.0701 | 0.9467 | 0.054* | |
C15 | 0.2085 (3) | 0.0922 (3) | 0.97844 (7) | 0.0381 (6) | |
H15A | 0.1735 | 0.0361 | 0.9976 | 0.046* | |
H15B | 0.3107 | 0.1338 | 0.9834 | 0.046* | |
C16 | 0.1004 (3) | 0.2250 (3) | 0.97290 (6) | 0.0355 (5) | |
H16 | 0.0975 | 0.2888 | 0.9927 | 0.043* | |
C17 | 0.1391 (3) | 0.3263 (3) | 0.94464 (6) | 0.0313 (5) | |
H17 | 0.1169 | 0.2696 | 0.9244 | 0.038* | |
C18 | 0.3045 (3) | 0.3737 (3) | 0.94445 (6) | 0.0293 (5) | |
C19 | 0.3866 (3) | 0.3896 (3) | 0.91396 (6) | 0.0293 (5) | |
C20 | 0.3231 (3) | 0.4125 (3) | 0.88526 (6) | 0.0311 (5) | |
H20 | 0.2176 | 0.3998 | 0.8809 | 0.037* | |
C21 | 0.4377 (3) | 0.4603 (3) | 0.86074 (6) | 0.0297 (5) | |
H21 | 0.4207 | 0.4068 | 0.8399 | 0.036* | |
C22 | 0.4360 (3) | 0.6331 (3) | 0.85635 (6) | 0.0292 (5) | |
H22 | 0.4505 | 0.6794 | 0.8780 | 0.035* | |
C24 | 0.2789 (3) | 1.1066 (3) | 0.81606 (6) | 0.0336 (5) | |
H24 | 0.3835 | 1.1431 | 0.8216 | 0.040* | |
C25 | 0.2305 (3) | 1.1817 (3) | 0.78489 (6) | 0.0342 (5) | |
H25 | 0.2956 | 1.1435 | 0.7670 | 0.041* | |
C26 | 0.0631 (3) | 1.1468 (3) | 0.77771 (6) | 0.0334 (5) | |
H26 | 0.0529 | 1.0360 | 0.7729 | 0.040* | |
C27 | −0.0359 (3) | 1.1844 (3) | 0.80648 (6) | 0.0351 (5) | |
H27 | −0.0345 | 1.2965 | 0.8104 | 0.042* | |
C28 | 0.0250 (3) | 1.1013 (3) | 0.83596 (6) | 0.0367 (5) | |
H28 | 0.0209 | 0.9892 | 0.8320 | 0.044* | |
C121 | 0.6240 (4) | −0.2127 (3) | 0.96221 (7) | 0.0422 (6) | |
H12A | 0.6335 | −0.1777 | 0.9847 | 0.051* | |
H12B | 0.5920 | −0.3206 | 0.9627 | 0.051* | |
C122 | 0.7782 (4) | −0.2017 (4) | 0.94616 (9) | 0.0537 (8) | |
H12C | 0.8121 | −0.0955 | 0.9461 | 0.064* | |
H12D | 0.7703 | −0.2382 | 0.9240 | 0.064* | |
H12E | 0.8519 | −0.2641 | 0.9579 | 0.064* | |
C171 | 0.0413 (3) | 0.4720 (3) | 0.94530 (8) | 0.0438 (6) | |
H17A | 0.0594 | 0.5308 | 0.9257 | 0.053* | |
H17B | 0.0690 | 0.5333 | 0.9640 | 0.053* | |
H17C | −0.0667 | 0.4444 | 0.9466 | 0.053* | |
C251 | 0.3124 (4) | 1.4170 (4) | 0.76164 (8) | 0.0516 (8) | |
H25A | 0.2365 | 1.4139 | 0.7444 | 0.062* | |
H25B | 0.4061 | 1.3668 | 0.7545 | 0.062* | |
H25C | 0.3347 | 1.5230 | 0.7671 | 0.062* | |
C261 | 0.0420 (4) | 1.1631 (4) | 0.72113 (7) | 0.0528 (8) | |
H26A | −0.0006 | 1.0601 | 0.7206 | 0.063* | |
H26B | 0.1527 | 1.1580 | 0.7183 | 0.063* | |
H26C | −0.0029 | 1.2237 | 0.7038 | 0.063* | |
C271 | −0.2890 (4) | 1.2497 (4) | 0.79068 (8) | 0.0524 (8) | |
H27A | −0.2558 | 1.2859 | 0.7696 | 0.063* | |
H27B | −0.2886 | 1.3346 | 0.8059 | 0.063* | |
H27C | −0.3922 | 1.2080 | 0.7890 | 0.063* | |
C281 | −0.0613 (4) | 1.1369 (4) | 0.86623 (7) | 0.0502 (7) | |
H28A | −0.0567 | 1.2464 | 0.8704 | 0.060* | |
H28B | −0.0154 | 1.0817 | 0.8842 | 0.060* | |
H28C | −0.1678 | 1.1056 | 0.8638 | 0.060* | |
H16O | −0.083 (4) | 0.123 (4) | 0.9849 (8) | 0.057 (10)* |