x	y	z	Uiso*/Ueq
Br1	1.17709 (2)	0.30260 (5)	0.13689 (2)	0.03408 (9)
S1	0.81796 (3)	0.50666 (10)	0.18829 (3)	0.01870 (11)
S2	0.51931 (3)	0.50194 (10)	0.15908 (3)	0.01913 (11)
S3	0.69078 (3)	0.27394 (9)	0.24112 (3)	0.01767 (11)
O1	0.76755 (10)	0.4911 (3)	0.37404 (9)	0.0193 (3)
O2	0.56621 (10)	0.2394 (3)	0.34351 (10)	0.0210 (3)
O3	0.64615 (12)	0.2015 (3)	0.51551 (11)	0.0263 (4)
O4	0.80626 (10)	0.3125 (3)	0.53459 (9)	0.0236 (3)
O5	0.85216 (11)	0.8993 (3)	0.41271 (12)	0.0287 (4)
O6	0.57638 (13)	−0.1299 (4)	0.33101 (15)	0.0391 (5)
O7	0.55812 (15)	0.4238 (4)	0.55315 (13)	0.0413 (5)
O8	0.86193 (15)	0.5092 (5)	0.64867 (13)	0.0468 (6)
O9	0.98997 (13)	0.9040 (4)	0.46564 (14)	0.0394 (5)
O10	0.85254 (11)	1.0388 (3)	0.07162 (11)	0.0243 (4)
N1	0.54299 (12)	0.8799 (3)	0.09717 (11)	0.0180 (4)
N2	0.69030 (12)	1.0127 (4)	0.07769 (12)	0.0196 (4)
H01	0.6390 (17)	1.048 (6)	0.0665 (18)	0.023 (8)*
H02	0.726 (2)	1.093 (6)	0.065 (2)	0.039 (10)*
C2	0.71837 (13)	0.4982 (4)	0.19001 (13)	0.0177 (4)
C3	0.67073 (14)	0.6741 (4)	0.14936 (13)	0.0167 (4)
C4	0.71933 (13)	0.8253 (4)	0.11822 (12)	0.0171 (4)
C5	0.80082 (14)	0.7495 (4)	0.13255 (13)	0.0188 (5)
C6	0.58211 (14)	0.7040 (4)	0.13374 (13)	0.0166 (4)
C7	0.45902 (14)	0.8671 (4)	0.08844 (13)	0.0174 (4)
C8	0.40068 (14)	1.0310 (4)	0.05402 (13)	0.0204 (5)
H8	0.416201	1.161819	0.031863	0.025*
C9	0.31929 (14)	0.9979 (5)	0.05296 (14)	0.0220 (5)
H9	0.278981	1.108347	0.030320	0.026*
C10	0.29589 (13)	0.8040 (5)	0.08480 (13)	0.0226 (5)
H10	0.240008	0.785287	0.083586	0.027*
C11	0.35290 (15)	0.6397 (4)	0.11791 (14)	0.0215 (5)
H11	0.336876	0.507638	0.138925	0.026*
C12	0.43461 (14)	0.6732 (4)	0.11962 (13)	0.0186 (4)
C13	0.86263 (14)	0.8523 (4)	0.10269 (14)	0.0196 (5)
C21	0.93984 (14)	0.7229 (4)	0.10924 (14)	0.0192 (5)
C22	0.93411 (14)	0.5116 (4)	0.07541 (14)	0.0214 (5)
H22	0.881300	0.450400	0.048610	0.026*
C23	1.00516 (15)	0.3892 (4)	0.08054 (15)	0.0221 (5)
H23	1.001565	0.247432	0.055855	0.026*
C24	1.08128 (14)	0.4797 (5)	0.12261 (15)	0.0241 (5)
C25	1.08860 (15)	0.6910 (5)	0.15573 (16)	0.0248 (5)
H25	1.141475	0.750716	0.183250	0.030*
C26	1.01739 (14)	0.8141 (5)	0.14802 (14)	0.0219 (5)
H26	1.021491	0.960444	0.169162	0.026*
C31	0.68674 (14)	0.4215 (4)	0.33099 (14)	0.0177 (4)
H31	0.649650	0.553540	0.315148	0.021*
C32	0.65357 (13)	0.2649 (4)	0.38322 (13)	0.0189 (5)
H32	0.682566	0.118429	0.390455	0.023*
C33	0.66127 (15)	0.3731 (4)	0.46429 (14)	0.0211 (5)
H33	0.617097	0.488234	0.456146	0.025*
C34	0.74480 (15)	0.4824 (4)	0.50439 (14)	0.0225 (5)
H34	0.740969	0.577656	0.550143	0.027*
C35	0.76617 (15)	0.6258 (4)	0.44166 (14)	0.0221 (5)
H35	0.722698	0.742486	0.422673	0.026*
C36	0.84913 (16)	0.7367 (5)	0.47261 (16)	0.0277 (5)
H36A	0.855276	0.809402	0.525127	0.033*
H36B	0.894073	0.626681	0.479826	0.033*
C37	0.53570 (15)	0.0359 (4)	0.31928 (14)	0.0222 (5)
C38	0.44510 (15)	0.0517 (5)	0.27487 (15)	0.0255 (5)
H38A	0.417097	0.130629	0.308282	0.038*
H38B	0.421897	−0.097856	0.263079	0.038*
H38C	0.437085	0.132674	0.224223	0.038*
C39	0.59276 (16)	0.2497 (5)	0.55765 (15)	0.0279 (6)
C40	0.5876 (2)	0.0572 (6)	0.61001 (17)	0.0354 (7)
H40A	0.578982	−0.079620	0.578079	0.053*
H40B	0.541162	0.079141	0.631549	0.053*
H40C	0.639093	0.045837	0.654741	0.053*
C41	0.86038 (18)	0.3428 (5)	0.60992 (15)	0.0326 (6)
C42	0.9152 (2)	0.1462 (6)	0.63644 (17)	0.0375 (7)
H42A	0.883168	0.022697	0.648177	0.056*
H42B	0.960362	0.183859	0.685145	0.056*
H42C	0.938204	0.102746	0.593438	0.056*
C43	0.92782 (16)	0.9685 (5)	0.41543 (17)	0.0283 (5)
C44	0.92423 (18)	1.1323 (5)	0.3502 (2)	0.0352 (6)
H44A	0.890426	1.072087	0.298245	0.053*
H44B	0.980271	1.161330	0.348046	0.053*
H44C	0.899639	1.270909	0.361338	0.053*