x	y	z	Uiso*/Ueq
S1	0.42365 (6)	0.42502 (11)	0.23785 (5)	0.02513 (19)
S2	0.57129 (6)	0.34896 (10)	0.26918 (6)	0.02557 (19)
O1	0.24189 (19)	0.5734 (3)	0.19397 (16)	0.0292 (6)
O2	0.2027 (2)	0.7481 (3)	0.27555 (17)	0.0333 (6)
H2o	0.154 (3)	0.776 (6)	0.234 (2)	0.050*
O3	0.76279 (19)	0.2507 (3)	0.29142 (16)	0.0289 (6)
O4	0.80075 (19)	0.0087 (3)	0.25967 (17)	0.0283 (6)
H4o	0.855 (2)	0.053 (5)	0.261 (3)	0.042*
C1	0.4064 (2)	0.4616 (4)	0.3339 (2)	0.0239 (7)
C2	0.3269 (2)	0.5589 (4)	0.3380 (2)	0.0230 (7)
C3	0.3127 (3)	0.5853 (5)	0.4125 (2)	0.0279 (8)
H3	0.2585	0.6502	0.4146	0.034*
C4	0.3771 (3)	0.5176 (5)	0.4835 (2)	0.0314 (8)
H4	0.3673	0.5359	0.5342	0.038*
C5	0.4560 (3)	0.4227 (5)	0.4797 (2)	0.0294 (8)
H5	0.4998	0.3750	0.5280	0.035*
C6	0.4715 (2)	0.3967 (4)	0.4064 (2)	0.0242 (7)
H6	0.5271	0.3340	0.4052	0.029*
C7	0.2529 (2)	0.6278 (4)	0.2614 (2)	0.0233 (7)
C8	0.5633 (3)	0.1399 (4)	0.2802 (2)	0.0243 (7)
C9	0.6461 (3)	0.0442 (4)	0.2825 (2)	0.0228 (7)
C10	0.6392 (3)	−0.1175 (4)	0.2914 (2)	0.0273 (8)
H10	0.6940	−0.1827	0.2909	0.033*
C11	0.5540 (3)	−0.1847 (5)	0.3008 (2)	0.0323 (8)
H11	0.5516	−0.2946	0.3094	0.039*
C12	0.4721 (3)	−0.0905 (5)	0.2977 (2)	0.0308 (8)
H12	0.4127	−0.1363	0.3028	0.037*
C13	0.4766 (3)	0.0702 (4)	0.2872 (2)	0.0272 (8)
H13	0.4199	0.1337	0.2847	0.033*
C14	0.7423 (3)	0.1115 (4)	0.2779 (2)	0.0236 (7)
N1	1.0745 (2)	0.8741 (3)	0.13399 (18)	0.0244 (6)
N2	0.9787 (3)	0.7029 (4)	0.21862 (19)	0.0282 (7)
C15	1.1222 (3)	0.9556 (4)	0.0924 (2)	0.0276 (8)
C16	1.0706 (3)	1.0298 (4)	0.0182 (2)	0.0280 (7)
H16	1.1070	1.0878	−0.0095	0.034*
C17	0.9668 (3)	1.0182 (4)	−0.0142 (2)	0.0289 (8)
H17	0.9311	1.0682	−0.0644	0.035*
C18	0.9138 (3)	0.9315 (4)	0.0276 (2)	0.0260 (7)
C19	0.8062 (3)	0.9126 (5)	−0.0028 (2)	0.0313 (8)
H19	0.7678	0.9592	−0.0533	0.038*
C20	0.7588 (3)	0.8293 (5)	0.0396 (2)	0.0323 (8)
H20	0.6873	0.8180	0.0182	0.039*
C21	0.8140 (3)	0.7573 (5)	0.1164 (2)	0.0311 (8)
C22	0.7672 (3)	0.6662 (5)	0.1615 (3)	0.0338 (9)
H22	0.6958	0.6518	0.1424	0.041*
C23	0.8265 (3)	0.5986 (5)	0.2336 (3)	0.0360 (9)
H23	0.7962	0.5384	0.2653	0.043*
C24	0.9327 (3)	0.6194 (4)	0.2602 (2)	0.0309 (8)
C25	0.9211 (3)	0.7715 (4)	0.1483 (2)	0.0239 (7)
C26	0.9722 (3)	0.8614 (4)	0.1026 (2)	0.0242 (7)
C27	1.2360 (3)	0.9665 (5)	0.1295 (3)	0.0362 (9)
H27A	1.2548	0.9921	0.1876	0.054*
H27B	1.2610	1.0488	0.1017	0.054*
H27C	1.2663	0.8656	0.1233	0.054*
C28	0.9995 (4)	0.5427 (5)	0.3367 (3)	0.0404 (10)
H28A	1.0702	0.5712	0.3459	0.061*
H28B	0.9919	0.4284	0.3313	0.061*
H28C	0.9801	0.5781	0.3829	0.061*
N3	1.0152 (2)	0.4436 (4)	0.59852 (18)	0.0247 (6)
N4	1.0154 (2)	0.6163 (4)	0.73176 (19)	0.0246 (6)
C29	1.0161 (3)	0.3580 (5)	0.5358 (2)	0.0269 (7)
C30	0.9254 (3)	0.3064 (4)	0.4751 (2)	0.0274 (7)
H30	0.9281	0.2410	0.4316	0.033*
C31	0.8345 (3)	0.3520 (5)	0.4802 (2)	0.0284 (7)
H31	0.7734	0.3204	0.4393	0.034*
C32	0.8309 (3)	0.4456 (4)	0.5455 (2)	0.0266 (7)
C33	0.7390 (3)	0.5060 (5)	0.5519 (3)	0.0345 (9)
H33	0.6766	0.4803	0.5109	0.041*
C34	0.7386 (3)	0.5989 (5)	0.6146 (2)	0.0306 (8)
H34	0.6761	0.6389	0.6166	0.037*
C35	0.8316 (3)	0.6379 (4)	0.6785 (2)	0.0256 (7)
C36	0.8348 (3)	0.7342 (4)	0.7439 (2)	0.0304 (8)
H36	0.7739	0.7763	0.7481	0.036*
C37	0.9266 (3)	0.7683 (5)	0.8025 (2)	0.0309 (8)
H37	0.9294	0.8323	0.8479	0.037*
C38	1.0165 (3)	0.7075 (4)	0.7948 (2)	0.0263 (7)
C39	0.9249 (3)	0.5806 (4)	0.6737 (2)	0.0234 (7)
C40	0.9247 (3)	0.4860 (4)	0.6051 (2)	0.0229 (7)
C41	1.1178 (3)	0.3183 (5)	0.5301 (3)	0.0333 (9)
H41A	1.1660	0.4023	0.5552	0.050*
H41B	1.1119	0.3074	0.4726	0.050*
H41C	1.1420	0.2192	0.5587	0.050*
C42	1.1181 (3)	0.7423 (5)	0.8571 (2)	0.0313 (8)
H42A	1.1562	0.6443	0.8734	0.047*
H42B	1.1088	0.7915	0.9050	0.047*
H42C	1.1557	0.8138	0.8336	0.047*
O5	0.5266 (4)	0.6646 (6)	0.0293 (3)	0.0881 (15)*
C43	0.4873 (6)	0.6959 (12)	−0.0568 (5)	0.106 (3)*
H43A	0.5205	0.7896	−0.0701	0.127*
H43B	0.4994	0.6053	−0.0879	0.127*
C44	0.3809 (5)	0.7227 (10)	−0.0764 (4)	0.089 (2)*
H44A	0.3429	0.6232	−0.0927	0.106*
H44B	0.3563	0.7982	−0.1221	0.106*
C45	0.3658 (5)	0.7886 (8)	−0.0006 (4)	0.0757 (18)*
H45A	0.3626	0.9047	−0.0023	0.091*
H45B	0.3034	0.7468	0.0064	0.091*
C46	0.4594 (5)	0.7317 (10)	0.0663 (4)	0.086 (2)*
H46A	0.4928	0.8205	0.1018	0.103*
H46B	0.4406	0.6521	0.1001	0.103*