x	y	z	Uiso*/Ueq
S1	0.49721 (8)	−0.10533 (5)	0.91493 (5)	0.0178
Cu1	−0.26343 (4)	−0.55390 (3)	1.17008 (3)	0.0153
Cl1	−0.43826 (8)	−0.62080 (6)	1.11470 (6)	0.0283
C2	0.4057 (3)	0.0195 (2)	0.8788 (2)	0.0166
Cl2	−0.45219 (8)	−0.45258 (6)	1.24664 (5)	0.0241
N3	0.2719 (3)	0.03835 (18)	0.94172 (17)	0.0182
C4	0.0978 (3)	−0.0538 (2)	1.1089 (2)	0.0198
C5	0.0743 (3)	−0.1456 (2)	1.1862 (2)	0.0184
C6	0.1821 (3)	−0.2326 (2)	1.18434 (19)	0.0154
C7	0.3190 (3)	−0.2270 (2)	1.1035 (2)	0.0168
C8	0.3417 (3)	−0.1348 (2)	1.0253 (2)	0.0157
C9	0.2337 (3)	−0.0477 (2)	1.0261 (2)	0.0164
C10	0.4785 (3)	0.0928 (2)	0.7807 (2)	0.0167
C11	0.6322 (3)	0.0724 (2)	0.7241 (2)	0.0196
C12	0.6982 (3)	0.1394 (2)	0.6295 (2)	0.0218
C13	0.6083 (3)	0.2264 (2)	0.5891 (2)	0.0205
C14	0.4567 (4)	0.2492 (2)	0.6463 (2)	0.0226
C15	0.3921 (3)	0.1834 (2)	0.7420 (2)	0.0197
C16	0.1480 (3)	−0.3355 (2)	1.2670 (2)	0.0176
N17	0.0898 (3)	−0.41369 (17)	1.22896 (16)	0.0142
N18	−0.0676 (3)	−0.41805 (17)	1.23796 (16)	0.0156
N19	−0.0798 (2)	−0.48723 (16)	1.18938 (17)	0.0149
C20	0.0688 (3)	−0.5257 (2)	1.14907 (19)	0.0143
C21	0.1801 (3)	−0.4783 (2)	1.17465 (19)	0.0165
C22	0.0753 (3)	−0.6034 (2)	1.09231 (19)	0.0153
C23	0.2169 (3)	−0.6451 (2)	1.0407 (2)	0.0177
C24	0.2065 (3)	−0.7194 (2)	0.9903 (2)	0.0206
C25	0.0551 (3)	−0.7488 (2)	0.9927 (2)	0.0191
C26	−0.0798 (3)	−0.7017 (2)	1.0431 (2)	0.0171
N27	−0.0723 (3)	−0.63013 (17)	1.09261 (16)	0.0145
N28	0.6716 (3)	0.29292 (18)	0.48943 (17)	0.0230
C29	0.6889 (4)	0.4067 (2)	0.4767 (2)	0.0320
C30	0.7287 (4)	0.2548 (2)	0.4066 (2)	0.0228
O31	0.7877 (3)	0.30981 (16)	0.32214 (15)	0.0289
O32	0.7071 (3)	0.15044 (16)	0.43036 (15)	0.0304
C33	0.7874 (4)	0.0873 (2)	0.3586 (2)	0.0286
C34	0.7093 (4)	0.1108 (3)	0.2724 (2)	0.0303
C35	0.9671 (4)	0.1073 (3)	0.3221 (3)	0.0478
C36	0.7533 (6)	−0.0256 (3)	0.4247 (3)	0.0546
C37	0.3253 (6)	0.2890 (4)	0.3651 (4)	0.0763
C38	0.1812 (5)	0.2908 (3)	0.4432 (3)	0.0502
N39	0.0648 (6)	0.2875 (4)	0.5048 (4)	0.0862
H41	0.0246	0.0045	1.1119	0.0245*
H51	−0.0172	−0.1504	1.2437	0.0226*
H71	0.3946	−0.2857	1.1026	0.0214*
H111	0.6940	0.0122	0.7511	0.0246*
H121	0.8046	0.1270	0.5925	0.0270*
H141	0.3970	0.3095	0.6193	0.0274*
H151	0.2892	0.2001	0.7807	0.0247*
H161	0.2462	−0.3640	1.2865	0.0221*
H162	0.0655	−0.3234	1.3253	0.0219*
H211	0.2925	−0.4869	1.1601	0.0196*
H231	0.3174	−0.6224	1.0400	0.0224*
H241	0.2997	−0.7503	0.9546	0.0264*
H251	0.0439	−0.7998	0.9599	0.0235*
H261	−0.1829	−0.7191	1.0427	0.0217*
H291	0.6493	0.4483	0.4217	0.0499*
H292	0.6300	0.4275	0.5370	0.0497*
H293	0.8010	0.4230	0.4655	0.0508*
H341	0.7619	0.0674	0.2266	0.0456*
H342	0.5970	0.0936	0.2989	0.0468*
H343	0.7196	0.1844	0.2362	0.0455*
H351	1.0195	0.0571	0.2860	0.0706*
H352	1.0120	0.0978	0.3794	0.0711*
H353	0.9903	0.1784	0.2784	0.0709*
H361	0.7925	−0.0372	0.4838	0.0841*
H362	0.8064	−0.0739	0.3855	0.0839*
H363	0.6376	−0.0356	0.4445	0.0840*
H371	0.3941	0.2312	0.3908	0.1152*
H372	0.3774	0.3554	0.3457	0.1152*
H373	0.2956	0.2769	0.3077	0.1154*