x	y	z	Uiso*/Ueq
Br1	0.145097 (18)	0.43521 (4)	0.04463 (2)	0.02196 (9)
Cl1	−0.04591 (4)	0.45367 (9)	0.33930 (5)	0.01932 (14)
O1	0.48671 (11)	0.8436 (3)	0.72174 (14)	0.0186 (4)
H1O	0.495 (2)	0.837 (5)	0.7879 (9)	0.033 (9)*
O2	0.52114 (12)	0.6952 (3)	0.42779 (14)	0.0224 (4)
O3	0.28679 (12)	0.5844 (3)	0.23371 (14)	0.0184 (4)
H3O	0.3254 (15)	0.616 (4)	0.2897 (15)	0.027 (9)*
N1	0.42237 (13)	0.7471 (3)	0.52022 (16)	0.0142 (4)
H1N	0.4157 (17)	0.778 (4)	0.5825 (12)	0.015 (7)*
N2	0.35545 (13)	0.6804 (3)	0.43620 (16)	0.0154 (4)
C1	0.56768 (15)	0.8577 (4)	0.70555 (19)	0.0140 (5)
C2	0.64075 (16)	0.9151 (4)	0.7881 (2)	0.0163 (5)
H2	0.6343	0.9445	0.8569	0.020*
C3	0.72242 (16)	0.9295 (4)	0.7702 (2)	0.0171 (5)
H3	0.7720	0.9670	0.8271	0.021*
C4	0.73279 (16)	0.8897 (4)	0.6701 (2)	0.0174 (5)
H4	0.7890	0.9010	0.6581	0.021*
C5	0.66035 (16)	0.8333 (4)	0.5875 (2)	0.0158 (5)
H5	0.6674	0.8061	0.5187	0.019*
C6	0.57684 (15)	0.8157 (3)	0.60395 (19)	0.0131 (5)
C7	0.50521 (16)	0.7480 (3)	0.51062 (19)	0.0149 (5)
C8	0.27901 (16)	0.6691 (4)	0.4507 (2)	0.0154 (5)
H8	0.2706	0.7070	0.5174	0.018*
C9	0.20470 (16)	0.5978 (3)	0.3648 (2)	0.0155 (5)
C10	0.21190 (16)	0.5580 (3)	0.2611 (2)	0.0153 (5)
C11	0.13777 (17)	0.4882 (4)	0.1845 (2)	0.0162 (5)
C12	0.05895 (16)	0.4549 (3)	0.2073 (2)	0.0169 (5)
H12	0.0095	0.4062	0.1538	0.020*
C13	0.05363 (16)	0.4941 (4)	0.3096 (2)	0.0163 (5)
C14	0.12487 (17)	0.5652 (3)	0.3880 (2)	0.0171 (5)
H14	0.1197	0.5921	0.4577	0.020*