x	y	z	Uiso*/Ueq	Occ. (<1)
Fe1	0.28878 (7)	0.59497 (5)	0.32111 (3)	0.01841 (13)
N1	0.5194 (4)	0.5167 (3)	0.1355 (2)	0.0228 (7)
H1	0.547 (6)	0.478 (5)	0.081 (3)	0.027*
N11	0.5331 (4)	0.5184 (3)	0.2957 (2)	0.0219 (6)
C12	0.5903 (5)	0.4757 (4)	0.2095 (3)	0.0215 (7)
N13	0.7127 (4)	0.3911 (3)	0.1857 (2)	0.0278 (7)
C14	0.7890 (5)	0.3528 (4)	0.2551 (3)	0.0306 (9)
H14	0.8742	0.2908	0.2405	0.037*
C15	0.7495 (5)	0.3994 (4)	0.3485 (3)	0.0306 (9)
H15	0.8100	0.3757	0.3979	0.037*
C16	0.6190 (5)	0.4812 (4)	0.3648 (3)	0.0286 (8)
H16	0.5870	0.5134	0.4275	0.034*
N21	0.3681 (4)	0.6974 (3)	0.2158 (2)	0.0202 (6)
C22	0.4278 (5)	0.6255 (3)	0.1357 (3)	0.0196 (7)
N23	0.4029 (4)	0.6478 (3)	0.0507 (2)	0.0262 (7)
C24	0.3213 (6)	0.7560 (4)	0.0474 (3)	0.0312 (9)
H24	0.2981	0.7733	−0.0118	0.037*
C25	0.2687 (6)	0.8452 (4)	0.1280 (3)	0.0290 (8)
H25	0.2186	0.9259	0.1257	0.035*
C26	0.2932 (5)	0.8103 (4)	0.2110 (3)	0.0241 (8)
H26	0.2561	0.8676	0.2669	0.029*
N3	0.0205 (4)	0.5704 (3)	0.1378 (2)	0.0221 (6)
H3	−0.026 (6)	0.586 (5)	0.086 (3)	0.027*
N31	0.0422 (4)	0.6630 (3)	0.3022 (2)	0.0233 (7)
C32	−0.0328 (5)	0.6564 (4)	0.2185 (3)	0.0208 (7)
N33	−0.1591 (4)	0.7287 (3)	0.2022 (2)	0.0278 (7)
C34	−0.2224 (5)	0.8094 (4)	0.2778 (3)	0.0309 (9)
H34	−0.3109	0.8639	0.2692	0.037*
C35	−0.1622 (6)	0.8155 (5)	0.3684 (3)	0.0344 (10)
H35	−0.2121	0.8683	0.4218	0.041*
C36	−0.0275 (5)	0.7417 (4)	0.3772 (3)	0.0294 (9)
H36	0.0184	0.7461	0.4382	0.035*
N41	0.1913 (4)	0.4328 (3)	0.2006 (2)	0.0206 (6)
C42	0.1115 (5)	0.4589 (4)	0.1268 (2)	0.0198 (7)
N43	0.1116 (4)	0.3831 (3)	0.0374 (2)	0.0253 (7)
C44	0.1914 (6)	0.2702 (4)	0.0234 (3)	0.0289 (9)
H44	0.1978	0.2163	−0.0389	0.035*
C45	0.2662 (5)	0.2281 (4)	0.0969 (3)	0.0267 (8)
H45	0.3150	0.1437	0.0868	0.032*
C46	0.2661 (5)	0.3141 (4)	0.1844 (3)	0.0211 (7)
H46	0.3202	0.2900	0.2356	0.025*
N51	0.2329 (5)	0.4644 (4)	0.4057 (2)	0.0326 (8)
C52	0.1779 (5)	0.3624 (4)	0.4059 (3)	0.0276 (8)
N53	0.1117 (7)	0.2525 (4)	0.4132 (3)	0.0489 (12)
C54	0.0792 (6)	0.1549 (5)	0.3370 (3)	0.0356 (10)
N55	0.0436 (6)	0.0672 (4)	0.2730 (3)	0.0485 (11)
N61	0.3620 (5)	0.7507 (4)	0.4355 (2)	0.0338 (8)
C62	0.4141 (6)	0.8241 (4)	0.5033 (3)	0.0326 (9)
N63	0.4727 (9)	0.9156 (5)	0.5750 (3)	0.0694 (19)
C64	0.4855 (6)	0.8965 (4)	0.6591 (3)	0.0325 (9)
N65	0.5029 (6)	0.8940 (4)	0.7348 (3)	0.0404 (9)
O71	−0.0803 (5)	0.0590 (4)	0.0801 (3)	0.0548 (10)
H71	−0.037 (8)	0.059 (7)	0.134 (3)	0.082*
H72	−0.177 (6)	0.025 (11)	0.079 (6)	0.082*	0.5
H73	−0.028 (11)	0.002 (9)	0.041 (4)	0.082*	0.5
O81	0.4001 (5)	0.9987 (4)	0.9222 (2)	0.0492 (10)
H81	0.439 (8)	0.981 (7)	0.868 (2)	0.074*
H82	0.309 (7)	0.955 (9)	0.915 (6)	0.074*	0.5
H83	0.464 (9)	0.960 (9)	0.954 (5)	0.074*	0.5