x	y	z	Uiso*/Ueq
Br1	0.83480 (3)	0.752744 (17)	0.342115 (17)	0.01264 (10)
Br2	1.05003 (4)	0.73843 (2)	0.510018 (18)	0.01870 (11)
Br3	0.71501 (4)	0.70024 (2)	0.480276 (17)	0.01870 (11)
Br4	0.97088 (4)	0.73887 (2)	0.205891 (19)	0.02023 (11)
Br5	0.64700 (4)	0.69961 (2)	0.176201 (17)	0.01830 (11)
Cu1	0.78873 (4)	0.90125 (2)	0.33960 (2)	0.01269 (11)
Cu2	1.01895 (5)	0.81987 (3)	0.43023 (2)	0.01939 (13)
Cu3	0.66494 (5)	0.77014 (2)	0.38973 (2)	0.01642 (12)
Cu4	0.62624 (5)	0.77669 (2)	0.25165 (2)	0.01925 (13)
Cu5	0.97677 (5)	0.81648 (3)	0.28617 (2)	0.01810 (12)
Cu6	1.01363 (5)	0.66851 (2)	0.41946 (2)	0.01943 (13)
Cu7	0.74807 (5)	0.63882 (3)	0.39690 (2)	0.01997 (13)
Cu8	0.72960 (5)	0.63493 (3)	0.26670 (2)	0.02182 (13)
Cu9	0.98315 (5)	0.66960 (2)	0.29596 (2)	0.01854 (12)
S1	0.92264 (9)	0.91814 (5)	0.43167 (4)	0.01244 (19)
S2	0.68894 (9)	0.88625 (5)	0.40913 (4)	0.0141 (2)
S3	0.65022 (9)	0.89096 (5)	0.24809 (4)	0.0129 (2)
S4	0.88384 (9)	0.91962 (5)	0.26776 (4)	0.01251 (19)
S5	1.12696 (9)	0.82925 (4)	0.36730 (4)	0.0144 (2)
S6	1.14812 (9)	0.67241 (5)	0.37109 (5)	0.0157 (2)
S7	0.51331 (9)	0.75009 (4)	0.30896 (4)	0.0137 (2)
S8	0.60532 (9)	0.60369 (5)	0.31834 (5)	0.0171 (2)
S9	0.90727 (9)	0.57583 (5)	0.41897 (4)	0.0140 (2)
S10	0.88493 (9)	0.57066 (5)	0.28136 (4)	0.0132 (2)
N1	0.8337 (3)	0.88817 (16)	0.52277 (14)	0.0139 (7)
N2	0.7410 (3)	0.89371 (16)	0.15547 (14)	0.0135 (7)
N3	1.3153 (3)	0.76012 (15)	0.39905 (15)	0.0134 (7)
N4	0.3988 (3)	0.64004 (16)	0.25959 (15)	0.0171 (8)
N5	0.8811 (3)	0.46334 (16)	0.35098 (14)	0.0139 (7)
C1	0.8178 (4)	0.89505 (18)	0.46438 (17)	0.0125 (8)
C2	0.9448 (4)	0.8977 (2)	0.56747 (18)	0.0186 (9)
C3	0.9389 (4)	0.9327 (2)	0.62605 (17)	0.0183 (9)
C4	0.8612 (4)	0.9946 (2)	0.61714 (19)	0.0193 (9)
C5	0.7404 (4)	0.9761 (2)	0.61338 (18)	0.0194 (9)
C6	0.6780 (4)	0.9350 (2)	0.55694 (18)	0.0194 (9)
C7	0.7390 (4)	0.8710 (2)	0.54670 (18)	0.0172 (9)
C8	0.7573 (4)	0.89973 (17)	0.21465 (17)	0.0120 (8)
C9	0.6298 (4)	0.88212 (19)	0.11373 (18)	0.0154 (8)
C10	0.5613 (4)	0.9483 (2)	0.09793 (18)	0.0180 (9)
C11	0.6279 (4)	1.0095 (2)	0.0873 (2)	0.0235 (10)
C12	0.7159 (4)	0.9948 (3)	0.0551 (2)	0.0235 (10)
C13	0.8288 (4)	0.9721 (2)	0.09796 (19)	0.0223 (10)
C14	0.8315 (4)	0.9021 (2)	0.12698 (17)	0.0160 (9)
C15	1.2051 (4)	0.75410 (18)	0.38024 (17)	0.0130 (8)
C16	1.3719 (4)	0.82783 (19)	0.40894 (18)	0.0153 (8)
C17	1.3890 (4)	0.8540 (2)	0.47292 (19)	0.0198 (9)
C18	1.4519 (4)	0.8041 (3)	0.52339 (18)	0.0203 (9)
C19	1.3852 (4)	0.7392 (2)	0.52702 (19)	0.0211 (10)
C20	1.3974 (4)	0.6808 (2)	0.48579 (19)	0.0203 (9)
C21	1.3894 (4)	0.70183 (19)	0.42054 (18)	0.0156 (9)
C22	0.4969 (4)	0.66228 (19)	0.29298 (17)	0.0149 (8)
C23	0.3016 (4)	0.6857 (2)	0.2356 (2)	0.0216 (9)
C24	0.2269 (4)	0.6666 (3)	0.1720 (2)	0.0255 (10)
C25	0.2884 (5)	0.6504 (3)	0.1262 (2)	0.0271 (11)
C26	0.3245 (5)	0.5751 (3)	0.1259 (2)	0.0278 (11)
C27	0.4119 (4)	0.5524 (2)	0.18354 (19)	0.0216 (10)
C28	0.3801 (4)	0.5675 (2)	0.24224 (18)	0.0200 (9)
C29	0.8906 (4)	0.53089 (18)	0.35076 (17)	0.0126 (8)
C30	0.8775 (4)	0.4242 (2)	0.40606 (19)	0.0208 (10)
C31	0.7587 (5)	0.4085 (3)	0.4052 (2)	0.0251 (10)
C32	0.6872 (4)	0.3695 (2)	0.3490 (2)	0.0251 (10)
C33	0.6583 (4)	0.4116 (3)	0.2902 (2)	0.0255 (10)
C34	0.7465 (4)	0.4142 (3)	0.2566 (2)	0.0235 (10)
C35	0.8653 (4)	0.42096 (19)	0.29607 (18)	0.0173 (9)
H2A	0.9906	0.9249	0.5490	0.0223*
H2B	0.9801	0.8535	0.5776	0.0223*
H3A	1.0133	0.9473	0.6487	0.0219*
H3B	0.9150	0.8994	0.6508	0.0219*
H4A	0.8617	1.0179	0.5800	0.0232*
H4B	0.8898	1.0259	0.6508	0.0232*
H5A	0.7408	0.9500	0.6493	0.0233*
H5B	0.6997	1.0179	0.6141	0.0233*
H6A	0.6060	0.9219	0.5608	0.0233*
H6B	0.6651	0.9641	0.5214	0.0233*
H7A	0.7666	0.8465	0.5848	0.0207*
H7B	0.6874	0.8414	0.5180	0.0207*
H9A	0.5905	0.8500	0.1321	0.0184*
H9B	0.6367	0.8618	0.0765	0.0184*
H10A	0.4997	0.9406	0.0616	0.0216*
H10B	0.5302	0.9589	0.1309	0.0216*
H11A	0.6645	1.0301	0.1265	0.0282*
H11B	0.5763	1.0429	0.0635	0.0282*
H12A	0.7269	1.0356	0.0337	0.0282*
H12B	0.6882	0.9594	0.0249	0.0282*
H13A	0.8828	0.9725	0.0753	0.0268*
H13B	0.8525	1.0056	0.1303	0.0268*
H14A	0.8245	0.8672	0.0961	0.0192*
H14B	0.9025	0.8958	0.1576	0.0192*
H16A	1.3275	0.8604	0.3801	0.0184*
H16B	1.4435	0.8239	0.4013	0.0184*
H17A	1.3169	0.8638	0.4784	0.0238*
H17B	1.4301	0.8965	0.4777	0.0238*
H18A	1.5213	0.7911	0.5160	0.0244*
H18B	1.4700	0.8275	0.5623	0.0244*
H19A	1.4081	0.7230	0.5688	0.0253*
H19B	1.3071	0.7513	0.5170	0.0253*
H20A	1.3400	0.6472	0.4845	0.0243*
H20B	1.4687	0.6589	0.5036	0.0243*
H21A	1.4632	0.7133	0.4183	0.0187*
H21B	1.3627	0.6634	0.3937	0.0187*
H23A	0.3284	0.7319	0.2343	0.0260*
H23B	0.2571	0.6852	0.2637	0.0260*
H24A	0.1825	0.6272	0.1757	0.0306*
H24B	0.1762	0.7041	0.1565	0.0306*
H25A	0.3541	0.6791	0.1346	0.0325*
H25B	0.2410	0.6621	0.0858	0.0325*
H26A	0.2593	0.5463	0.1199	0.0333*
H26B	0.3533	0.5680	0.0916	0.0333*
H27A	0.4814	0.5753	0.1858	0.0259*
H27B	0.4239	0.5037	0.1811	0.0259*
H28A	0.3024	0.5563	0.2359	0.0239*
H28B	0.4243	0.5392	0.2751	0.0239*
H30A	0.9138	0.4504	0.4422	0.0250*
H30B	0.9181	0.3818	0.4079	0.0250*
H31A	0.7217	0.4513	0.4081	0.0301*
H31B	0.7610	0.3821	0.4413	0.0301*
H32A	0.7269	0.3288	0.3433	0.0301*
H32B	0.6187	0.3550	0.3566	0.0301*
H33A	0.5905	0.3933	0.2626	0.0306*
H33B	0.6427	0.4580	0.2999	0.0306*
H34A	0.7404	0.3730	0.2325	0.0282*
H34B	0.7298	0.4525	0.2286	0.0282*
H35A	0.8943	0.3757	0.3086	0.0207*
H35B	0.9092	0.4403	0.2717	0.0207*