x	y	z	Uiso*/Ueq	Occ. (<1)
Cu1	0.0000	0.0000	0.5000	0.04125 (11)
Cu2	0.5000	0.0000	0.0000	0.03352 (10)
C1	0.1188 (3)	0.2239 (2)	0.4661 (2)	0.0450 (5)
H1C	0.2207	0.2211	0.5155	0.054*
H1D	0.1026	0.3042	0.4548	0.054*
C2	0.1061 (3)	0.1519 (2)	0.3502 (2)	0.0423 (5)
H2C	0.0080	0.1608	0.2982	0.051*
H2D	0.1896	0.1764	0.3132	0.051*
C3	0.4528 (3)	0.2196 (2)	−0.0834 (3)	0.0594 (7)
H3C	0.3833	0.2806	−0.0981	0.071*
H3D	0.5142	0.2150	−0.1433	0.071*
C4	0.4437 (4)	−0.2470 (2)	−0.0345 (3)	0.0633 (7)
H4C	0.5049	−0.2639	−0.0933	0.076*
H4D	0.3731	−0.3147	−0.0356	0.076*
C5	0.4242 (2)	0.61714 (17)	0.65562 (17)	0.0306 (4)
C6	0.3127 (2)	0.53935 (17)	0.68329 (17)	0.0311 (4)
C7	0.4656 (3)	0.3882 (2)	0.6739 (2)	0.0415 (5)
H7	0.4796	0.3101	0.6798	0.050*
C8	0.5823 (2)	0.4564 (2)	0.6463 (2)	0.0418 (5)
H8	0.6735	0.4257	0.6346	0.050*
C9	0.5602 (2)	0.5710 (2)	0.63653 (18)	0.0366 (4)
H9	0.6371	0.6189	0.6169	0.044*
C10	0.4048 (2)	0.74330 (18)	0.64540 (18)	0.0343 (4)
C11	0.0755 (2)	0.40673 (18)	0.86336 (18)	0.0331 (4)
C12	0.0124 (2)	0.30855 (19)	0.90351 (18)	0.0358 (4)
C13	0.0685 (3)	0.2922 (2)	1.0193 (2)	0.0470 (5)
H13	0.0294	0.2284	1.0496	0.056*
C14	0.1820 (3)	0.3696 (2)	1.0903 (2)	0.0544 (6)
H14	0.2197	0.3598	1.1685	0.065*
C15	0.2366 (3)	0.4609 (2)	1.0415 (2)	0.0538 (6)
H15	0.3140	0.5130	1.0886	0.065*
C16	−0.1116 (3)	0.2227 (2)	0.8278 (2)	0.0442 (5)
N1	−0.0025 (2)	0.17358 (16)	0.52101 (17)	0.0433 (4)
H1A	−0.0961	0.1943	0.4869	0.052*
H1B	0.0163	0.2000	0.5979	0.052*
N2	0.1161 (2)	0.02998 (17)	0.37308 (17)	0.0422 (4)
H2A	0.2162	0.0158	0.3960	0.051*
H2B	0.0746	−0.0176	0.3071	0.051*
N3	0.3630 (2)	0.10872 (18)	−0.08804 (19)	0.0421 (4)
N4	0.3548 (2)	−0.14487 (17)	−0.06077 (17)	0.0417 (4)
H4A	0.2733	−0.1449	−0.0254	0.050*
H4B	0.3189	−0.1473	−0.1387	0.050*
N5	0.3322 (2)	0.42816 (16)	0.69298 (18)	0.0401 (4)
N6	0.1866 (2)	0.48064 (17)	0.93068 (18)	0.0454 (4)
O1	0.51047 (19)	0.80272 (15)	0.61677 (16)	0.0499 (4)
O2	0.28373 (18)	0.78292 (14)	0.66900 (16)	0.0470 (4)
O1W	0.2788 (2)	0.01895 (16)	0.65012 (16)	0.0467 (4)
O3	−0.16845 (19)	0.24297 (16)	0.72768 (16)	0.0533 (4)
O2W	0.3687 (2)	0.04649 (18)	0.16705 (16)	0.0535 (4)
O4	−0.1483 (3)	0.1345 (2)	0.8711 (2)	0.1045 (11)
O3W	0.5707 (2)	0.10145 (16)	0.59883 (17)	0.0509 (4)
S1	0.13210 (6)	0.58824 (5)	0.70793 (5)	0.03837 (13)
S2	0.00794 (5)	0.43656 (5)	0.71566 (5)	0.03637 (13)
O4W	0.0516 (5)	−0.0045 (4)	−0.0659 (4)	0.0690 (11)	0.50
H1W	0.361 (2)	0.047 (2)	0.642 (2)	0.044 (7)*
H2W	0.286 (3)	−0.0529 (16)	0.656 (3)	0.054 (8)*
H3W	0.317 (4)	−0.012 (2)	0.176 (3)	0.088 (12)*
H4W	0.403 (3)	0.081 (2)	0.2339 (17)	0.048 (7)*
H5W	0.547 (3)	0.119 (3)	0.5309 (18)	0.062 (9)*
H6W	0.641 (3)	0.149 (2)	0.640 (3)	0.069 (10)*
H3B	0.323 (3)	0.081 (2)	−0.162 (3)	0.048 (7)*
H3A	0.284 (4)	0.121 (3)	−0.056 (3)	0.081 (11)*