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. 2012 Jun 30;68(Pt 7):o2238. doi: 10.1107/S1600536812026463
x y z Uiso*/Ueq
O1 0.9158 (3) 0.3357 (2) 0.61833 (17) 0.0491 (7)
O2 0.9122 (3) 0.2281 (3) 0.4337 (2) 0.0669 (9)
H2 0.913 (6) 0.209 (5) 0.494 (4) 0.10 (2)*
O3 0.3907 (3) 0.1776 (2) 0.49126 (19) 0.0521 (7)
O4 0.3297 (3) 0.2344 (2) 0.73091 (18) 0.0494 (7)
O5 0.6836 (3) 0.4867 (3) 0.9172 (2) 0.0599 (8)
H5 0.680 (5) 0.446 (5) 0.971 (3) 0.081 (18)*
O6 0.4041 (3) 0.4066 (3) 0.87839 (16) 0.0475 (7)
O7 0.6399 (3) 0.2797 (3) 0.96522 (19) 0.0672 (9)
O8 0.5552 (4) 0.3419 (3) 0.3044 (2) 0.0729 (9)
O9 0.2353 (3) 0.5058 (3) 0.8094 (2) 0.0594 (8)
O10 −0.0418 (3) 0.2759 (4) 1.1522 (2) 0.0881 (12)
N1 0.7470 (3) 0.1413 (3) 0.5736 (2) 0.0465 (8)
C1 0.8099 (4) 0.3994 (4) 0.5738 (2) 0.0451 (9)
H1 0.8112 0.4757 0.6018 0.054*
C2 0.8247 (5) 0.4144 (4) 0.4702 (3) 0.0565 (11)
H2A 0.7606 0.4707 0.4467 0.068*
H2B 0.9135 0.4431 0.4594 0.068*
C3 0.8031 (4) 0.3045 (4) 0.4177 (3) 0.0559 (11)
H3 0.8009 0.3239 0.3512 0.067*
C4 0.6623 (4) 0.2487 (4) 0.4374 (3) 0.0474 (9)
C5 0.5815 (4) 0.3212 (3) 0.5059 (2) 0.0418 (8)
H5A 0.5515 0.3931 0.4769 0.050*
C6 0.4632 (4) 0.2573 (3) 0.5496 (2) 0.0411 (8)
H6 0.3997 0.3151 0.5697 0.049*
C7 0.5253 (4) 0.1991 (3) 0.6387 (2) 0.0403 (8)
H7 0.5067 0.1169 0.6376 0.048*
C8 0.4703 (4) 0.2537 (3) 0.7257 (2) 0.0405 (8)
C9 0.4799 (4) 0.3852 (3) 0.7156 (2) 0.0405 (9)
H9 0.4018 0.4142 0.6795 0.049*
C10 0.6107 (4) 0.4228 (3) 0.6692 (2) 0.0372 (8)
H10 0.5921 0.4964 0.6387 0.045*
C11 0.6739 (3) 0.3439 (3) 0.5953 (2) 0.0370 (8)
C12 0.7097 (4) 0.4468 (4) 0.7546 (2) 0.0453 (9)
H12A 0.7890 0.3998 0.7510 0.054*
H12B 0.7365 0.5264 0.7556 0.054*
C13 0.6353 (4) 0.4177 (4) 0.8417 (3) 0.0457 (9)
C14 0.4927 (4) 0.4450 (3) 0.8096 (2) 0.0425 (9)
H14 0.4827 0.5276 0.8008 0.051*
C15 0.5436 (4) 0.2116 (3) 0.8176 (3) 0.0464 (9)
H15A 0.4759 0.1954 0.8621 0.056*
H15B 0.5866 0.1397 0.8040 0.056*
C16 0.6492 (4) 0.2893 (4) 0.8665 (3) 0.0493 (10)
H16 0.7380 0.2633 0.8498 0.059*
C17 0.6762 (4) 0.2208 (3) 0.6342 (2) 0.0398 (8)
H17 0.7180 0.2200 0.6972 0.048*
C19 0.6822 (5) 0.1301 (4) 0.4802 (3) 0.0539 (11)
H19A 0.5964 0.0925 0.4845 0.065*
H19B 0.7374 0.0841 0.4409 0.065*
C20 0.7676 (5) 0.0285 (4) 0.6163 (3) 0.0635 (13)
H20A 0.8017 −0.0231 0.5701 0.076*
H20B 0.6821 −0.0010 0.6345 0.076*
C21 0.8631 (7) 0.0297 (5) 0.7004 (4) 0.105 (2)
H21A 0.9388 0.0766 0.6878 0.157*
H21B 0.8925 −0.0467 0.7141 0.157*
H21C 0.8187 0.0601 0.7530 0.157*
C22 1.0347 (4) 0.3991 (5) 0.6345 (3) 0.0698 (13)
H22A 1.0703 0.4202 0.5759 0.105*
H22B 1.0990 0.3534 0.6694 0.105*
H22C 1.0157 0.4668 0.6693 0.105*
C23 0.5861 (5) 0.2339 (4) 0.3427 (3) 0.0587 (11)
H23A 0.499 (5) 0.194 (4) 0.343 (3) 0.063 (13)*
H23B 0.651 (4) 0.192 (4) 0.298 (3) 0.054 (12)*
C24 0.4958 (8) 0.3360 (7) 0.2134 (4) 0.118 (3)
H24A 0.5539 0.2953 0.1735 0.177*
H24B 0.4814 0.4119 0.1897 0.177*
H24C 0.4118 0.2968 0.2151 0.177*
C25 0.2723 (5) 0.2212 (5) 0.4519 (4) 0.0827 (16)
H25A 0.2263 0.1625 0.4165 0.124*
H25B 0.2918 0.2839 0.4116 0.124*
H25C 0.2169 0.2474 0.5005 0.124*
C26 0.2866 (5) 0.1196 (4) 0.7395 (3) 0.0647 (13)
H26A 0.3629 0.0718 0.7564 0.078*
H26B 0.2493 0.0935 0.6797 0.078*
C27 0.1869 (9) 0.1074 (8) 0.8093 (6) 0.152 (4)
H27A 0.1193 0.1648 0.7996 0.228*
H27B 0.2287 0.1161 0.8704 0.228*
H27C 0.1468 0.0331 0.8040 0.228*
C28 0.2758 (4) 0.4412 (4) 0.8697 (2) 0.0443 (9)
C29 0.1965 (4) 0.3935 (4) 0.9440 (2) 0.0457 (9)
C30 0.0640 (5) 0.4273 (5) 0.9512 (3) 0.0725 (15)
H30 0.0266 0.4791 0.9083 0.087*
C31 −0.0113 (5) 0.3857 (6) 1.0199 (4) 0.0841 (18)
H31 −0.1000 0.4083 1.0230 0.101*
C32 0.0418 (4) 0.3107 (5) 1.0848 (3) 0.0608 (12)
C33 0.1710 (4) 0.2724 (5) 1.0780 (3) 0.0645 (13)
H33 0.2063 0.2182 1.1196 0.077*
C34 0.2476 (4) 0.3163 (4) 1.0078 (3) 0.0577 (11)
H34 0.3358 0.2926 1.0041 0.069*
C35 0.0086 (5) 0.1992 (5) 1.2220 (3) 0.0764 (15)
H35A 0.0423 0.1319 1.1929 0.115*
H35B −0.0618 0.1784 1.2619 0.115*
H35C 0.0794 0.2355 1.2582 0.115*
C36 0.6919 (7) 0.1752 (5) 1.0015 (4) 0.100 (2)
H36A 0.7764 0.1597 0.9751 0.149*
H36B 0.6306 0.1144 0.9859 0.149*
H36C 0.7038 0.1808 1.0681 0.149*