| x | y | z | Uiso*/Ueq | Occ. (<1) | |
| S1 | 0.58719 (14) | 0.77701 (8) | 0.00117 (5) | 0.0601 (3) | |
| O1 | 0.2519 (4) | 1.00117 (19) | −0.08466 (12) | 0.0567 (7) | |
| O2 | 1.1731 (3) | 0.55542 (18) | 0.07064 (12) | 0.0517 (7) | |
| N1 | 0.3847 (5) | 1.0267 (3) | −0.21200 (16) | 0.0621 (9) | |
| N2 | 0.8447 (4) | 0.5523 (2) | 0.13353 (16) | 0.0568 (9) | |
| C1 | −0.1548 (7) | 1.4283 (4) | −0.4007 (3) | 0.0955 (17) | |
| C2 | −0.3823 (7) | 1.2682 (4) | −0.3939 (2) | 0.0812 (14) | |
| C3 | −0.4984 (8) | 1.4230 (4) | −0.3198 (3) | 0.0971 (17) | |
| C4 | −0.2957 (6) | 1.3431 (3) | −0.34509 (19) | 0.0553 (10) | |
| C5 | −0.1536 (5) | 1.2540 (3) | −0.27123 (18) | 0.0509 (10) | |
| C6 | 0.0494 (5) | 1.1872 (3) | −0.28414 (18) | 0.0563 (10) | |
| C7 | 0.1771 (5) | 1.1053 (3) | −0.21673 (18) | 0.0513 (10) | |
| C8 | 0.0973 (5) | 1.0894 (3) | −0.13912 (17) | 0.0502 (10) | |
| C9 | −0.1032 (6) | 1.1522 (3) | −0.1232 (2) | 0.0639 (11) | |
| C10 | −0.2260 (6) | 1.2345 (3) | −0.19051 (19) | 0.0589 (11) | |
| C11 | 0.4174 (5) | 0.9704 (3) | −0.13440 (18) | 0.0522 (10) | |
| C12 | 0.6087 (5) | 0.8788 (3) | −0.09425 (18) | 0.0520 (10) | |
| C13 | 0.8153 (6) | 0.8580 (3) | −0.12375 (19) | 0.0567 (11) | |
| C14 | 0.9600 (6) | 0.7598 (3) | −0.06945 (19) | 0.0549 (11) | |
| C15 | 0.8597 (5) | 0.7069 (3) | 0.00045 (18) | 0.0506 (10) | |
| C16 | 0.9503 (5) | 0.6044 (3) | 0.07071 (19) | 0.0501 (10) | |
| C17 | 1.2069 (5) | 0.4605 (3) | 0.14351 (17) | 0.0472 (9) | |
| C18 | 1.0079 (5) | 0.4580 (3) | 0.18216 (18) | 0.0482 (10) | |
| C19 | 0.9930 (5) | 0.3697 (3) | 0.25628 (18) | 0.0545 (10) | |
| C20 | 1.1818 (5) | 0.2826 (3) | 0.29081 (18) | 0.0506 (10) | |
| C21 | 1.3811 (5) | 0.2891 (3) | 0.24862 (19) | 0.0562 (11) | |
| C22 | 1.4005 (5) | 0.3778 (3) | 0.17496 (19) | 0.0543 (10) | |
| C23 | 1.1718 (5) | 0.1827 (3) | 0.37112 (19) | 0.0642 (11) | |
| C24 | 1.3987 (10) | 0.1150 (10) | 0.4102 (6) | 0.163 (4) | 0.539 (8) |
| C25 | 1.0524 (16) | 0.0853 (6) | 0.3523 (4) | 0.098 (3) | 0.539 (8) |
| C26 | 1.0314 (17) | 0.2331 (7) | 0.4322 (4) | 0.112 (4) | 0.539 (8) |
| C26' | 0.9370 (10) | 0.1644 (12) | 0.3948 (8) | 0.160 (5) | 0.461 (8) |
| C24' | 1.273 (2) | 0.2224 (8) | 0.4398 (5) | 0.104 (4) | 0.461 (8) |
| C25' | 1.3145 (18) | 0.0592 (6) | 0.3717 (6) | 0.111 (4) | 0.461 (8) |
| H1A | −0.24570 | 1.48400 | −0.44690 | 0.1440* | |
| H1B | −0.03250 | 1.37960 | −0.42020 | 0.1440* | |
| H1C | −0.09720 | 1.47480 | −0.37020 | 0.1440* | |
| H2A | −0.47220 | 1.32330 | −0.44060 | 0.1220* | |
| H3B | −0.44820 | 1.47120 | −0.28870 | 0.1450* | |
| H3C | −0.59200 | 1.37060 | −0.28640 | 0.1450* | |
| H6A | 0.10010 | 1.19690 | −0.33730 | 0.0680* | |
| H9A | −0.15400 | 1.14010 | −0.06990 | 0.0760* | |
| H2B | −0.47120 | 1.21410 | −0.35930 | 0.1220* | |
| H2C | −0.25800 | 1.21990 | −0.41260 | 0.1220* | |
| H3A | −0.58200 | 1.47730 | −0.36820 | 0.1450* | |
| H19A | 0.85790 | 0.36850 | 0.28280 | 0.0650* | |
| H21A | 1.50760 | 0.23040 | 0.27150 | 0.0680* | |
| H22A | 1.53530 | 0.38140 | 0.14850 | 0.0650* | |
| H24A | 1.44840 | 0.04530 | 0.39010 | 0.2450* | 0.539 (8) |
| H24B | 1.38780 | 0.08690 | 0.46900 | 0.2450* | 0.539 (8) |
| H24C | 1.50390 | 0.17000 | 0.39630 | 0.2450* | 0.539 (8) |
| H25A | 0.99670 | 0.11480 | 0.29600 | 0.1460* | 0.539 (8) |
| H25B | 0.93010 | 0.07220 | 0.38830 | 0.1460* | 0.539 (8) |
| H25C | 1.15680 | 0.00880 | 0.36080 | 0.1460* | 0.539 (8) |
| H26A | 0.87580 | 0.23900 | 0.41970 | 0.1680* | 0.539 (8) |
| H26B | 1.05960 | 0.31370 | 0.42880 | 0.1680* | 0.539 (8) |
| H26C | 1.06940 | 0.17870 | 0.48700 | 0.1680* | 0.539 (8) |
| H10A | −0.36330 | 1.27920 | −0.18190 | 0.0710* | |
| H13A | 0.85680 | 0.90420 | −0.17470 | 0.0680* | |
| H14A | 1.10850 | 0.73370 | −0.08010 | 0.0660* | |
| H24D | 1.33780 | 0.29410 | 0.41540 | 0.1560* | 0.461 (8) |
| H24E | 1.38710 | 0.15600 | 0.47090 | 0.1560* | 0.461 (8) |
| H24F | 1.15780 | 0.24140 | 0.47580 | 0.1560* | 0.461 (8) |
| H25D | 1.24530 | 0.02460 | 0.33590 | 0.1670* | 0.461 (8) |
| H25E | 1.32770 | 0.00360 | 0.42680 | 0.1670* | 0.461 (8) |
| H25F | 1.46060 | 0.07150 | 0.35280 | 0.1670* | 0.461 (8) |
| H26D | 0.86350 | 0.14870 | 0.35050 | 0.2400* | 0.461 (8) |
| H26E | 0.85490 | 0.23750 | 0.40530 | 0.2400* | 0.461 (8) |
| H26F | 0.94360 | 0.09520 | 0.44350 | 0.2400* | 0.461 (8) |