x	y	z	Uiso*/Ueq
S1	0.50003 (5)	0.63599 (16)	0.50001 (6)	0.01776 (19)
O1	0.65168 (12)	−0.1181 (5)	0.93136 (19)	0.0174 (5)
O2	0.84529 (13)	−0.8242 (5)	1.05294 (19)	0.0198 (5)
N1	0.63927 (15)	0.1424 (5)	0.7309 (2)	0.0144 (5)
N2	0.60440 (15)	0.2962 (6)	0.6322 (2)	0.0147 (5)
N3	0.53164 (15)	0.5567 (6)	0.7241 (2)	0.0166 (6)
C1	0.73692 (17)	−0.2114 (7)	0.8141 (2)	0.0128 (6)
C2	0.71210 (17)	−0.2660 (7)	0.9113 (2)	0.0122 (6)
C3	0.74812 (18)	−0.4725 (7)	0.9891 (3)	0.0141 (6)
H3	0.7300	−0.5117	1.0530	0.017*
C4	0.81112 (16)	−0.6232 (6)	0.9739 (2)	0.0142 (6)
C5	0.83798 (18)	−0.5674 (7)	0.8800 (3)	0.0174 (7)
H5	0.8815	−0.6688	0.8704	0.021*
C6	0.80096 (17)	−0.3645 (7)	0.8017 (3)	0.0159 (7)
H6	0.8192	−0.3274	0.7378	0.019*
C7	0.69685 (17)	−0.0131 (7)	0.7250 (2)	0.0142 (6)
H7	0.7142	0.0020	0.6590	0.017*
C8	0.54711 (17)	0.4887 (7)	0.6279 (3)	0.0149 (6)
C9	0.47552 (19)	0.7743 (8)	0.7317 (3)	0.0206 (7)
H9A	0.4879	0.8460	0.8099	0.031*
H9B	0.4234	0.6899	0.7100	0.031*
H9C	0.4773	0.9340	0.6804	0.031*
H1O	0.633 (3)	−0.017 (11)	0.874 (3)	0.08 (2)*
H2O	0.8796 (19)	−0.909 (8)	1.032 (4)	0.038 (13)*
H2N	0.6097 (19)	0.218 (7)	0.5703 (17)	0.011 (8)*
H3N	0.5552 (19)	0.476 (7)	0.7898 (17)	0.018 (9)*