x	y	z	Uiso*/Ueq	Occ. (<1)
Fe1	0.5000	0.5000	0.5000	0.01474 (8)
S1	0.18557 (5)	0.25687 (4)	0.16391 (3)	0.02717 (11)
S2	0.31797 (5)	0.74869 (4)	0.27623 (4)	0.02695 (11)
N1	0.72282 (15)	0.50545 (11)	0.43036 (10)	0.0163 (3)
N2	0.38008 (16)	0.37328 (11)	0.36553 (11)	0.0200 (3)
N3	0.42809 (15)	0.62208 (11)	0.42297 (11)	0.0193 (3)
N4	0.86353 (18)	0.50989 (12)	0.04639 (11)	0.0279 (3)
H4N	0.9528	0.5042	0.0153	0.033*	0.50
N5	0.40216 (18)	0.10177 (12)	0.42369 (12)	0.0278 (3)
N6	0.09833 (17)	−0.12537 (12)	0.62053 (11)	0.0271 (3)
N7	0.90967 (18)	0.11755 (13)	−0.07429 (12)	0.0302 (3)
N8	0.59044 (17)	−0.09046 (12)	0.13024 (11)	0.0237 (3)
N9	0.67103 (17)	0.14539 (11)	0.12764 (11)	0.0220 (3)
N10	0.15882 (17)	0.11284 (12)	0.62270 (11)	0.0224 (3)
C1	0.29957 (18)	0.32456 (13)	0.28113 (12)	0.0173 (3)
C2	0.80428 (18)	0.60594 (13)	0.41827 (12)	0.0193 (3)
H2	0.7656	0.6766	0.4459	0.023*
C3	0.94253 (19)	0.60979 (14)	0.36697 (13)	0.0213 (3)
H3	0.9981	0.6821	0.3597	0.026*
C4	0.99889 (19)	0.50744 (14)	0.32645 (13)	0.0214 (3)
H4	1.0925	0.5080	0.2897	0.026*
C5	0.9167 (2)	0.40386 (14)	0.34019 (13)	0.0225 (3)
H5	0.9541	0.3323	0.3142	0.027*
C6	0.77991 (19)	0.40658 (13)	0.39215 (12)	0.0197 (3)
H6	0.7235	0.3354	0.4014	0.024*
C7	0.6803 (2)	0.62600 (15)	0.12971 (14)	0.0297 (4)
H7	0.6508	0.7007	0.1539	0.036*
C8	0.5837 (2)	0.52690 (15)	0.14229 (13)	0.0271 (4)
H8	0.4869	0.5328	0.1754	0.032*
C9	0.38283 (18)	0.67553 (13)	0.36185 (12)	0.0176 (3)
C10	0.8197 (2)	0.61399 (15)	0.08152 (14)	0.0283 (4)
H10	0.8867	0.6817	0.0730	0.034*
C11	0.32510 (19)	0.07281 (13)	0.48410 (13)	0.0204 (3)
C12	0.22339 (18)	0.03216 (13)	0.55739 (12)	0.0183 (3)
C13	0.1944 (2)	−0.08487 (14)	0.55571 (13)	0.0238 (3)
H13	0.2437	−0.1378	0.5074	0.029*
C14	0.0340 (2)	−0.04577 (15)	0.68615 (13)	0.0255 (4)
H14	−0.0350	−0.0704	0.7338	0.031*
C15	0.0642 (2)	0.07162 (15)	0.68746 (13)	0.0252 (4)
H15	0.0157	0.1246	0.7363	0.030*
C16	0.7703 (2)	0.41443 (15)	0.05894 (15)	0.0309 (4)
H16	0.8024	0.3407	0.0344	0.037*
C17	0.6293 (2)	0.42005 (15)	0.10637 (14)	0.0292 (4)
H17	0.5645	0.3511	0.1142	0.035*
C18	0.72593 (18)	0.05927 (13)	0.06193 (12)	0.0182 (3)
C19	0.53568 (19)	−0.00576 (14)	0.19602 (12)	0.0209 (3)
H19	0.4667	−0.0256	0.2456	0.025*
C20	0.5757 (2)	0.11054 (14)	0.19485 (12)	0.0221 (3)
H20	0.5334	0.1675	0.2439	0.026*
C21	0.68690 (19)	−0.05677 (14)	0.06260 (12)	0.0211 (3)
H21	0.7296	−0.1138	0.0139	0.025*
C22	0.82945 (19)	0.09294 (14)	−0.01369 (13)	0.0219 (3)