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. 2012 May 23;68(Pt 6):o1864–o1865. doi: 10.1107/S1600536812022210
x y z Uiso*/Ueq
F1A 0.76297 (13) 1.01889 (5) 0.89337 (9) 0.0404 (4)
F2A 0.55907 (13) 1.00949 (5) 0.79924 (8) 0.0359 (3)
F3A 0.57601 (14) 1.01271 (5) 0.93564 (9) 0.0386 (3)
O1A 1.05923 (15) 0.55832 (5) 0.88980 (10) 0.0290 (4)
O2A 0.89188 (16) 0.50085 (6) 0.90308 (10) 0.0341 (4)
N1A 0.82356 (17) 0.74226 (6) 0.88432 (11) 0.0218 (4)
N2A 0.59828 (16) 0.72851 (6) 0.88711 (11) 0.0206 (4)
C1A 0.6608 (2) 0.67850 (8) 0.89085 (13) 0.0212 (4)
C2A 0.6093 (2) 0.62721 (8) 0.89629 (13) 0.0238 (5)
H2AA 0.5148 0.6212 0.8976 0.029*
C3A 0.7023 (2) 0.58550 (8) 0.89961 (13) 0.0250 (5)
H3AA 0.6711 0.5500 0.9041 0.030*
C4A 0.8416 (2) 0.59399 (8) 0.89653 (14) 0.0242 (5)
C5A 0.8915 (2) 0.64522 (8) 0.89047 (13) 0.0227 (5)
H5AA 0.9856 0.6510 0.8882 0.027*
C6A 0.7995 (2) 0.68802 (8) 0.88787 (13) 0.0212 (4)
C7A 0.7031 (2) 0.76499 (8) 0.88416 (13) 0.0211 (4)
C8A 0.6837 (2) 0.82335 (8) 0.88447 (13) 0.0195 (4)
C9A 0.7566 (2) 0.85508 (8) 0.84015 (14) 0.0229 (5)
H9AA 0.8167 0.8389 0.8107 0.028*
C10A 0.7417 (2) 0.91004 (8) 0.83904 (14) 0.0239 (5)
H10A 0.7900 0.9314 0.8079 0.029*
C11A 0.6559 (2) 0.93399 (8) 0.88337 (14) 0.0218 (4)
C12A 0.5862 (2) 0.90302 (8) 0.92964 (13) 0.0240 (5)
H12A 0.5296 0.9195 0.9612 0.029*
C13A 0.5996 (2) 0.84796 (8) 0.92967 (13) 0.0220 (5)
H13A 0.5509 0.8268 0.9608 0.026*
C14A 0.4494 (2) 0.73733 (8) 0.87188 (13) 0.0198 (4)
C15A 0.3736 (2) 0.76759 (8) 0.80114 (13) 0.0226 (5)
H15A 0.4203 0.7830 0.7630 0.027*
C16A 0.2291 (2) 0.77507 (8) 0.78670 (14) 0.0250 (5)
H16A 0.1770 0.7961 0.7387 0.030*
C17A 0.1603 (2) 0.75224 (8) 0.84142 (15) 0.0265 (5)
H17A 0.0613 0.7575 0.8312 0.032*
C18A 0.2361 (2) 0.72168 (8) 0.91109 (14) 0.0256 (5)
H18A 0.1886 0.7055 0.9482 0.031*
C19A 0.3810 (2) 0.71448 (8) 0.92729 (14) 0.0234 (5)
H19A 0.4330 0.6940 0.9760 0.028*
C20A 0.9312 (2) 0.54611 (8) 0.89753 (14) 0.0260 (5)
C21A 1.1536 (2) 0.51374 (8) 0.89029 (16) 0.0330 (6)
H21A 1.1126 0.4903 0.8396 0.040*
H21B 1.1679 0.4925 0.9441 0.040*
C22A 1.2901 (3) 0.53614 (10) 0.8861 (2) 0.0666 (10)
H22A 1.3572 0.5071 0.8875 0.100*
H22B 1.3287 0.5598 0.9360 0.100*
H22C 1.2749 0.5564 0.8319 0.100*
C23A 0.6388 (2) 0.99321 (8) 0.87871 (15) 0.0263 (5)
F1B 0.26113 (14) −0.10576 (5) 0.84724 (12) 0.0597 (5)
F2B 0.09026 (16) −0.10489 (5) 0.90442 (10) 0.0471 (4)
F3B 0.04605 (15) −0.09778 (5) 0.76703 (9) 0.0454 (4)
O1B 0.53146 (16) 0.35301 (6) 0.86297 (12) 0.0435 (5)
O2B 0.36752 (18) 0.41052 (6) 0.87921 (12) 0.0436 (4)
N1B 0.29935 (17) 0.16935 (6) 0.85506 (11) 0.0221 (4)
N2B 0.08626 (16) 0.18163 (6) 0.87819 (11) 0.0199 (4)
C1B 0.1461 (2) 0.23184 (8) 0.88029 (13) 0.0200 (4)
C2B 0.0975 (2) 0.28262 (8) 0.89265 (13) 0.0232 (5)
H2BA 0.0080 0.2878 0.9026 0.028*
C3B 0.1855 (2) 0.32487 (8) 0.88979 (13) 0.0248 (5)
H3BA 0.1562 0.3600 0.8982 0.030*
C4B 0.3183 (2) 0.31702 (8) 0.87455 (13) 0.0233 (5)
C5B 0.3658 (2) 0.26639 (8) 0.86268 (13) 0.0228 (5)
H5BA 0.4556 0.2612 0.8532 0.027*
C6B 0.2778 (2) 0.22339 (8) 0.86507 (13) 0.0213 (4)
C7B 0.1845 (2) 0.14569 (8) 0.86316 (13) 0.0200 (4)
C8B 0.1679 (2) 0.08739 (8) 0.86005 (13) 0.0200 (4)
C9B 0.2440 (2) 0.05866 (8) 0.81417 (14) 0.0239 (5)
H9BA 0.3029 0.0771 0.7862 0.029*
C10B 0.2346 (2) 0.00394 (8) 0.80904 (14) 0.0265 (5)
H10B 0.2856 −0.0152 0.7768 0.032*
C11B 0.1506 (2) −0.02321 (8) 0.85099 (14) 0.0245 (5)
C12B 0.0767 (2) 0.00470 (8) 0.89859 (14) 0.0242 (5)
H12B 0.0205 −0.0139 0.9281 0.029*
C13B 0.0855 (2) 0.05993 (8) 0.90287 (14) 0.0228 (5)
H13B 0.0348 0.0791 0.9353 0.027*
C14B −0.0593 (2) 0.17171 (7) 0.87440 (13) 0.0199 (4)
C15B −0.1489 (2) 0.14730 (8) 0.80140 (14) 0.0226 (5)
H15B −0.1146 0.1368 0.7544 0.027*
C16B −0.2889 (2) 0.13850 (8) 0.79805 (15) 0.0257 (5)
H16B −0.3506 0.1213 0.7487 0.031*
C17B −0.3405 (2) 0.15442 (8) 0.86555 (15) 0.0281 (5)
H17B −0.4370 0.1484 0.8626 0.034*
C18B −0.2501 (2) 0.17911 (8) 0.93713 (16) 0.0303 (5)
H18B −0.2852 0.1904 0.9834 0.036*
C19B −0.1085 (2) 0.18781 (8) 0.94274 (14) 0.0258 (5)
H19B −0.0466 0.2045 0.9926 0.031*
C20B 0.4053 (2) 0.36554 (9) 0.87282 (14) 0.0284 (5)
C21B 0.6254 (3) 0.39661 (10) 0.8563 (2) 0.0538 (8)
H21C 0.6017 0.4291 0.8842 0.065*
H21D 0.6146 0.4047 0.7943 0.065*
C22B 0.7715 (3) 0.37996 (10) 0.90028 (18) 0.0447 (7)
H22D 0.8378 0.4062 0.8891 0.067*
H22E 0.7892 0.3451 0.8781 0.067*
H22F 0.7851 0.3775 0.9631 0.067*
C23B 0.1376 (2) −0.08240 (9) 0.84303 (16) 0.0308 (5)