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. 2011 Dec 21;68(Pt 1):o177. doi: 10.1107/S1600536811052767
x y z Uiso*/Ueq Occ. (<1)
O1 0.4617 (3) −0.3079 (14) 0.6767 (3) 0.0559 (17)
O2 0.3895 (3) 0.0530 (15) 0.7181 (3) 0.0518 (16)
O3 0.8139 (3) −0.0862 (15) 0.9696 (4) 0.065 (2)
O4 0.8358 (3) 0.2272 (15) 0.8951 (3) 0.0546 (18)
O5 0.7020 (3) 0.5010 (12) 0.7518 (3) 0.0516 (17)
N1 0.7096 (3) 0.0685 (14) 0.7830 (3) 0.0343 (15)
H1 0.7116 −0.0934 0.7658 0.041*
C1 0.5969 (4) −0.0340 (16) 0.8513 (4) 0.0345 (19)
C2 0.5642 (4) −0.1938 (17) 0.7856 (4) 0.0372 (19)
H2 0.5901 −0.3281 0.7705 0.045*
C3 0.4958 (4) −0.1618 (17) 0.7426 (5) 0.0368 (19)
C4 0.4572 (4) 0.038 (2) 0.7634 (4) 0.0384 (19)
C5 0.4888 (4) 0.197 (2) 0.8287 (5) 0.0392 (19)
H5 0.4629 0.3301 0.8443 0.047*
C6 0.5576 (4) 0.1620 (17) 0.8710 (5) 0.039 (2)
H6 0.5789 0.2754 0.9149 0.047*
C7 0.5016 (5) −0.489 (2) 0.6473 (6) 0.058 (3)
H7A 0.4712 −0.5801 0.6000 0.088*
H7B 0.5234 −0.6184 0.6891 0.088*
H7C 0.5376 −0.3927 0.6326 0.088*
C8 0.3492 (4) 0.264 (2) 0.7364 (6) 0.064 (3)
H8A 0.3016 0.2558 0.6997 0.097*
H8B 0.3699 0.4343 0.7301 0.097*
H8C 0.3489 0.2459 0.7918 0.097*
C9 0.6713 (4) −0.0682 (16) 0.8965 (4) 0.0359 (19)
H9A 0.6840 −0.2550 0.8927 0.043*
H9B 0.6786 −0.0289 0.9538 0.043*
C10 0.7194 (4) 0.1063 (16) 0.8672 (4) 0.0345 (19)
H10 0.7071 0.2937 0.8743 0.041*
C11 0.7935 (4) 0.0700 (19) 0.9151 (4) 0.0374 (19)
C12 0.9079 (4) 0.215 (3) 0.9399 (5) 0.059 (3)
H12A 0.9334 0.3426 0.9182 0.089*
H12B 0.9253 0.0368 0.9360 0.089*
H12C 0.9143 0.2565 0.9962 0.089*
C13 0.6978 (4) 0.2648 (17) 0.7294 (5) 0.0364 (19)
C15A 0.7231 (10) 0.260 (5) 0.6026 (9) 0.044 (6) 0.46 (2)
H15A 0.7658 0.3476 0.6275 0.053* 0.46 (2)
C16A 0.7033 (8) 0.194 (5) 0.5219 (10) 0.052 (7) 0.46 (2)
H16A 0.7339 0.2343 0.4924 0.062* 0.46 (2)
C17A 0.6407 (4) 0.072 (2) 0.4826 (5) 0.054 (3) 0.46 (2)
H17A 0.6271 0.0291 0.4271 0.065* 0.46 (2)
C18A 0.5991 (10) 0.017 (5) 0.5305 (10) 0.060 (7) 0.46 (2)
H18A 0.5552 −0.0616 0.5050 0.072* 0.46 (2)
C19A 0.6163 (7) 0.067 (5) 0.6124 (9) 0.049 (6) 0.46 (2)
H19A 0.5872 0.0186 0.6430 0.059* 0.46 (2)
C14 0.6796 (4) 0.1945 (15) 0.6461 (4) 0.0349 (18)
C15B 0.6839 (12) 0.376 (3) 0.5891 (8) 0.058 (6) 0.54 (2)
H15B 0.6999 0.5483 0.6066 0.070* 0.54 (2)
C16B 0.6663 (12) 0.321 (3) 0.5083 (9) 0.071 (8) 0.54 (2)
H16B 0.6716 0.4496 0.4715 0.085* 0.54 (2)
C17B 0.6407 (4) 0.072 (2) 0.4826 (5) 0.054 (3) 0.54
H17B 0.6283 0.0321 0.4270 0.065* 0.54 (2)
C18B 0.6327 (13) −0.119 (4) 0.5342 (7) 0.070 (7) 0.54 (2)
H18B 0.6153 −0.2895 0.5163 0.084* 0.54 (2)
C19B 0.6516 (13) −0.046 (3) 0.6141 (8) 0.058 (7) 0.54 (2)
H19B 0.6446 −0.1725 0.6506 0.070* 0.54 (2)