x	y	z	Uiso*/Ueq	Occ. (<1)
C1	0.5468 (4)	0.3054 (2)	0.04318 (16)	0.0185 (6)
C2	0.4808 (4)	0.3038 (2)	−0.01919 (15)	0.0174 (6)
C3	0.5066 (4)	0.2253 (2)	−0.05327 (16)	0.0200 (6)
H3	0.5718	0.1678	−0.0393	0.024*
C4	0.4134 (4)	0.2527 (2)	−0.11210 (15)	0.0220 (6)
H4	0.4076	0.2160	−0.1439	0.026*
C5	0.3303 (4)	0.3449 (2)	−0.11466 (16)	0.0221 (6)
H5	0.2609	0.3782	−0.1484	0.027*
C6	0.3697 (4)	0.3788 (2)	−0.05765 (16)	0.0202 (6)
H6	0.3318	0.4372	−0.0472	0.024*
C7	0.2033 (4)	0.1972 (2)	0.13847 (16)	0.0181 (6)
C8	0.1377 (4)	0.1837 (2)	0.07864 (15)	0.0179 (6)
C9	0.1813 (4)	0.1037 (2)	0.04685 (16)	0.0207 (6)
H9	0.2518	0.0495	0.0631	0.025*
C10	0.0957 (4)	0.1244 (2)	−0.01372 (17)	0.0219 (6)
H10	0.0994	0.0848	−0.0442	0.026*
C11	0.0026 (4)	0.2154 (2)	−0.02100 (16)	0.0227 (6)
H11	−0.0635	0.2447	−0.0569	0.027*
C12	0.0277 (4)	0.2537 (2)	0.03579 (16)	0.0202 (6)
H12	−0.0177	0.3123	0.0438	0.024*
C13	0.5338 (4)	0.4709 (2)	0.25231 (15)	0.0188 (6)
C14	0.5060 (4)	0.5502 (2)	0.28328 (15)	0.0182 (6)
C15	0.5993 (4)	0.5645 (2)	0.33724 (16)	0.0224 (6)
H15	0.6864	0.5245	0.3573	0.027*
C16	0.5322 (4)	0.6516 (2)	0.35356 (18)	0.0282 (8)
H16	0.5690	0.6791	0.3865	0.034*
C17	0.3998 (5)	0.6902 (2)	0.31161 (18)	0.0288 (8)
H17	0.3355	0.7468	0.3126	0.035*
C18	0.3822 (4)	0.6281 (2)	0.26801 (16)	0.0225 (7)
H18	0.3048	0.6364	0.2355	0.027*
C19	0.2308 (4)	0.3458 (2)	0.36694 (15)	0.0172 (6)
C20	0.2118 (4)	0.4172 (2)	0.40581 (15)	0.0164 (6)
C21	0.3173 (4)	0.4224 (2)	0.45839 (15)	0.0179 (6)
H21	0.4010	0.3771	0.4759	0.022*
C22	0.2683 (4)	0.5103 (2)	0.47808 (15)	0.0197 (6)
H22	0.3150	0.5324	0.5114	0.024*
C23	0.1375 (4)	0.5588 (2)	0.43916 (17)	0.0218 (6)
H23	0.0844	0.6179	0.4426	0.026*
C24	0.1004 (4)	0.5022 (2)	0.39356 (16)	0.0202 (6)
H24	0.0198	0.5174	0.3621	0.024*
C25	0.8920 (4)	0.1538 (2)	0.27510 (15)	0.0161 (6)
C26	0.9887 (4)	0.0779 (2)	0.31755 (15)	0.0160 (6)
C27	1.0231 (4)	0.0708 (2)	0.38812 (16)	0.0180 (6)
H27	0.9901	0.1161	0.4134	0.022*
C28	1.1172 (4)	−0.0189 (2)	0.41175 (16)	0.0170 (6)
H28	1.1573	−0.0423	0.4556	0.020*
C29	1.1401 (4)	−0.0672 (2)	0.35708 (16)	0.0188 (6)
H29	1.1974	−0.1271	0.3595	0.023*
C30	1.0613 (4)	−0.0089 (2)	0.29883 (16)	0.0181 (6)
H30	1.0568	−0.0234	0.2564	0.022*
C31	0.5433 (4)	0.0322 (2)	0.34912 (16)	0.0173 (6)
C32	0.6342 (4)	−0.0514 (2)	0.38813 (16)	0.0171 (6)
C33	0.6779 (4)	−0.0651 (2)	0.45801 (16)	0.0205 (6)
H33	0.6474	−0.0236	0.4865	0.025*
C34	0.7752 (4)	−0.1528 (2)	0.47542 (16)	0.0239 (7)
H34	0.8195	−0.1799	0.5180	0.029*
C35	0.7953 (4)	−0.1936 (2)	0.41705 (18)	0.0233 (7)
H35	0.8553	−0.2514	0.4152	0.028*
C36	0.7084 (4)	−0.1314 (2)	0.36238 (16)	0.0199 (6)
H36	0.7009	−0.1405	0.3184	0.024*
C37	1.1665 (5)	0.5108 (3)	0.0935 (2)	0.0435 (10)
H37A	1.1566	0.5118	0.0457	0.065*
H37B	1.2669	0.4751	0.1083	0.065*
H37C	1.1726	0.5783	0.0959	0.065*
C38	1.0157 (4)	0.4592 (2)	0.14111 (18)	0.0223 (6)
C39	1.0100 (5)	0.4503 (3)	0.2177 (2)	0.0332 (8)
H39A	0.9086	0.4161	0.2428	0.050*
H39B	1.0117	0.5160	0.2238	0.050*
H39C	1.1061	0.4129	0.2359	0.050*
C40	0.4543 (4)	−0.0511 (2)	0.19261 (17)	0.0247 (7)
H40A	0.3626	−0.0733	0.1740	0.037*
H40B	0.4127	−0.0055	0.2187	0.037*
H40C	0.5052	−0.1080	0.2234	0.037*
C41	0.5833 (4)	0.0012 (2)	0.13277 (17)	0.0223 (7)
C42	0.7365 (5)	0.0406 (3)	0.1520 (2)	0.0313 (8)
H42A	0.8095	0.0720	0.1098	0.047*
H42B	0.7950	−0.0137	0.1817	0.047*
H42C	0.7034	0.0890	0.1769	0.047*
N1	0.6008 (3)	0.30829 (19)	0.09341 (14)	0.0196 (5)
N2	0.5629 (3)	0.40839 (19)	0.22584 (13)	0.0216 (5)
N3	0.8167 (3)	0.21500 (17)	0.23846 (13)	0.0179 (5)
N4	0.2546 (3)	0.20846 (19)	0.18660 (13)	0.0202 (5)
N5	0.2515 (3)	0.29064 (18)	0.33446 (13)	0.0196 (5)
N6	0.4698 (3)	0.09815 (19)	0.31814 (14)	0.0204 (5)
Fe1	0.25591 (6)	0.24050 (3)	−0.02036 (2)	0.01424 (12)
Fe2	0.34679 (5)	0.54574 (3)	0.37176 (2)	0.01361 (12)
Fe3	0.88811 (5)	−0.05035 (3)	0.38612 (2)	0.01260 (12)
Cu1	0.68186 (5)	0.31536 (3)	0.17936 (2)	0.01732 (12)
Cu2	0.32370 (5)	0.20644 (3)	0.27549 (2)	0.01731 (12)
O1	0.9045 (3)	0.42672 (16)	0.11721 (11)	0.0229 (5)
O2	0.5640 (3)	0.0100 (2)	0.07178 (13)	0.0372 (6)
F1	−0.030 (3)	0.3112 (14)	0.8055 (12)	0.053 (5)	0.50
F2	0.1898 (14)	0.2122 (16)	0.7813 (11)	0.037 (3)	0.50
F3	−0.031 (2)	0.2441 (11)	0.7154 (7)	0.072 (3)	0.50
F4	−0.083 (2)	0.1484 (11)	0.8103 (7)	0.077 (4)	0.50
F1'	−0.015 (3)	0.3066 (11)	0.8136 (11)	0.033 (2)	0.50
F2'	0.1857 (15)	0.1996 (15)	0.7868 (11)	0.040 (4)	0.50
F3'	0.000 (2)	0.2664 (12)	0.7105 (5)	0.094 (5)	0.50
F4'	−0.062 (2)	0.1452 (9)	0.8301 (6)	0.050 (2)	0.50
F5	0.8995 (3)	0.25555 (17)	0.46188 (15)	0.0480 (6)
F6	0.6375 (3)	0.26511 (19)	0.51557 (14)	0.0479 (6)
F7	0.6937 (5)	0.3401 (2)	0.39964 (16)	0.0729 (9)
F8	0.6880 (3)	0.17002 (17)	0.44066 (14)	0.0445 (6)
B1	0.0191 (5)	0.2297 (3)	0.7814 (2)	0.0320 (9)
B2	0.7293 (5)	0.2580 (3)	0.4537 (2)	0.0270 (8)