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. 2011 Jan 29;67(Pt 2):o515–o516. doi: 10.1107/S1600536810053572
x y z Uiso*/Ueq
Cl1 0.61088 (4) 1.16478 (6) 0.733973 (10) 0.02817 (10)
S1 0.57932 (3) 0.55765 (5) 0.591654 (9) 0.01591 (8)
O1 0.90170 (9) −0.18011 (14) 0.30285 (3) 0.01455 (17)
O2 0.44294 (10) 0.45645 (16) 0.58702 (3) 0.02007 (19)
O3 0.69824 (11) 0.41862 (18) 0.60401 (3) 0.0256 (2)
O4 0.58242 (13) 0.68270 (18) 0.55696 (3) 0.0281 (2)
N1 1.05293 (11) 0.97676 (16) 0.44598 (3) 0.01308 (18)
C1 1.03405 (14) 1.15606 (19) 0.46387 (3) 0.0154 (2)
H1A 1.1125 1.2364 0.4755 0.018*
C2 0.90154 (14) 1.2210 (2) 0.46519 (3) 0.0167 (2)
H2A 0.8895 1.3445 0.4773 0.020*
C3 0.78515 (14) 1.0976 (2) 0.44795 (4) 0.0172 (2)
H3A 0.6943 1.1377 0.4486 0.021*
C4 0.80564 (13) 0.9157 (2) 0.42988 (4) 0.0156 (2)
H4A 0.7280 0.8333 0.4186 0.019*
C5 0.94160 (12) 0.85327 (18) 0.42827 (3) 0.0125 (2)
C6 0.96936 (13) 0.66430 (18) 0.40911 (3) 0.0135 (2)
H6A 1.0627 0.6205 0.4132 0.016*
C7 0.86537 (13) 0.55033 (19) 0.38569 (3) 0.0141 (2)
H7A 0.7730 0.5972 0.3823 0.017*
C8 0.88342 (12) 0.36117 (18) 0.36522 (3) 0.01223 (19)
C9 0.76163 (12) 0.2621 (2) 0.34228 (3) 0.0150 (2)
H9A 0.6729 0.3189 0.3406 0.018*
C10 0.77130 (12) 0.0822 (2) 0.32213 (4) 0.0148 (2)
H10A 0.6894 0.0186 0.3073 0.018*
C11 0.90392 (12) −0.00427 (18) 0.32398 (3) 0.01176 (19)
C12 1.02673 (12) 0.09169 (19) 0.34644 (3) 0.0131 (2)
H12A 1.1153 0.0351 0.3478 0.016*
C13 1.01532 (12) 0.27234 (19) 0.36666 (3) 0.0131 (2)
H13A 1.0973 0.3357 0.3815 0.016*
C14 1.03411 (12) −0.28231 (19) 0.30496 (3) 0.0143 (2)
H14A 1.0752 −0.3321 0.3318 0.017*
H14B 1.1008 −0.1893 0.2977 0.017*
C15 1.00046 (14) −0.4587 (2) 0.27591 (4) 0.0183 (2)
H15A 1.0860 −0.5317 0.2761 0.028*
H15B 0.9593 −0.4071 0.2496 0.028*
H15C 0.9347 −0.5495 0.2836 0.028*
C16 1.20000 (13) 0.9193 (2) 0.44648 (4) 0.0182 (2)
H16A 1.2635 1.0262 0.4590 0.027*
H16B 1.2073 0.9000 0.4196 0.027*
H16C 1.2247 0.7942 0.4612 0.027*
C17 0.59473 (12) 0.7331 (2) 0.63174 (3) 0.0141 (2)
C18 0.63847 (13) 0.6617 (2) 0.67086 (4) 0.0172 (2)
H18A 0.6637 0.5250 0.6757 0.021*
C19 0.64444 (13) 0.7944 (2) 0.70261 (4) 0.0186 (2)
H19A 0.6739 0.7480 0.7288 0.022*
C20 0.60549 (13) 0.9978 (2) 0.69447 (4) 0.0178 (2)
C21 0.56337 (14) 1.0721 (2) 0.65572 (4) 0.0183 (2)
H21A 0.5385 1.2090 0.6509 0.022*
C22 0.55904 (13) 0.9387 (2) 0.62424 (4) 0.0168 (2)
H22A 0.5323 0.9865 0.5981 0.020*
O1W 0.28876 (11) 0.44954 (18) 0.50268 (3) 0.0249 (2)
H1W1 0.3425 0.3848 0.4886 0.037*
H2W1 0.3382 0.4499 0.5257 0.037*