x	y	z	Uiso*/Ueq
Fe1	0.30537 (4)	0.51818 (2)	0.268630 (19)	0.02402 (9)
S1	−0.15024 (7)	0.27787 (4)	0.19605 (3)	0.02389 (11)
S2	0.25179 (7)	0.26222 (4)	0.62987 (3)	0.02462 (11)
N1	0.2643 (2)	0.05496 (15)	0.51392 (12)	0.0323 (4)
H1X	0.2705	0.0772	0.5664	0.039*
N2	0.2490 (2)	−0.07642 (15)	−0.08553 (12)	0.0319 (4)
H2X	0.2430	−0.0967	−0.1392	0.038*
O1	0.3515 (2)	0.42427 (13)	0.17016 (12)	0.0423 (4)
H1WA	0.4625	0.4022	0.1478	0.063*
H1WB	0.2660	0.3818	0.1614	0.063*
O2	0.0864 (2)	0.40216 (14)	0.36832 (11)	0.0489 (4)
H2WA	0.0035	0.3615	0.3555	0.073*
H2WB	0.0820	0.3740	0.4327	0.073*
O3	0.5165 (2)	0.42177 (14)	0.35920 (11)	0.0455 (4)
H3WA	0.6108	0.3812	0.3446	0.068*
H3WB	0.4920	0.3939	0.4239	0.068*
O4	0.2662 (2)	0.63014 (14)	0.35026 (12)	0.0444 (4)
H4WA	0.3541	0.6413	0.3831	0.067*
H4WB	0.1579	0.6494	0.3778	0.067*
O5	0.53157 (19)	0.63820 (11)	0.17344 (10)	0.0319 (3)
H5WA	0.6162	0.6194	0.1321	0.048*
H5WB	0.6023	0.6616	0.2073	0.048*
O6	0.0777 (2)	0.61071 (12)	0.18625 (10)	0.0333 (3)
H6WA	0.0236	0.5954	0.1419	0.050*
H6WB	−0.0144	0.6420	0.2141	0.050*
O7	0.0587 (2)	0.29477 (12)	0.14664 (10)	0.0339 (3)
O8	−0.1730 (2)	0.31232 (12)	0.28575 (10)	0.0355 (3)
O9	−0.2785 (2)	0.34627 (13)	0.12172 (11)	0.0378 (3)
O10	−0.2059 (2)	0.15596 (11)	0.22994 (10)	0.0388 (4)
O11	0.4357 (2)	0.31751 (15)	0.56561 (11)	0.0457 (4)
O12	0.0825 (2)	0.29986 (14)	0.57251 (10)	0.0400 (4)
O13	0.2703 (3)	0.13740 (12)	0.65942 (11)	0.0481 (4)
O14	0.2198 (2)	0.28888 (12)	0.72368 (10)	0.0325 (3)
O15	0.8392 (2)	0.57495 (12)	0.05726 (10)	0.0363 (3)
H15A	0.8100	0.5079	0.0608	0.054*
H15B	0.8754	0.6109	−0.0059	0.054*
C1	0.2380 (3)	−0.05528 (18)	0.52884 (14)	0.0326 (4)
H1	0.2182	−0.1102	0.5962	0.039*
C2	0.2395 (3)	−0.08957 (17)	0.44725 (14)	0.0312 (4)
H2	0.2230	−0.1684	0.4581	0.037*
C3	0.2651 (3)	−0.00942 (16)	0.34859 (13)	0.0255 (4)
C4	0.2926 (3)	0.10517 (17)	0.33679 (15)	0.0340 (5)
H4	0.3117	0.1624	0.2705	0.041*
C5	0.2919 (3)	0.13460 (18)	0.42025 (16)	0.0364 (5)
H5	0.3112	0.2125	0.4119	0.044*
C6	0.2634 (3)	−0.04685 (16)	0.26238 (14)	0.0303 (4)
H6	0.2730	−0.1267	0.2750	0.036*
C7	0.2494 (3)	0.02256 (16)	0.16764 (14)	0.0273 (4)
H7	0.2379	0.1022	0.1554	0.033*
C8	0.2502 (3)	−0.01417 (15)	0.08059 (13)	0.0249 (4)
C9	0.2601 (3)	−0.12954 (16)	0.08962 (14)	0.0297 (4)
H9	0.2673	−0.1878	0.1542	0.036*
C10	0.2595 (3)	−0.15785 (17)	0.00524 (15)	0.0326 (4)
H10	0.2666	−0.2360	0.0112	0.039*
C11	0.2405 (3)	0.03440 (17)	−0.09822 (14)	0.0321 (4)
H11	0.2340	0.0902	−0.1640	0.038*
C12	0.2412 (3)	0.06773 (16)	−0.01616 (14)	0.0290 (4)
H12	0.2356	0.1468	−0.0252	0.035*