| x | y | z | Uiso*/Ueq | ||
| O1 | 0.4190 (2) | 0.35039 (7) | 0.24633 (19) | 0.0692 (8) | |
| O2 | 0.46467 (19) | 0.36965 (7) | 0.52700 (19) | 0.0693 (8) | |
| O3 | 0.0898 (2) | 0.45145 (8) | 0.3595 (3) | 0.1045 (10) | |
| O4 | 0.4750 (3) | 0.12563 (9) | 0.3656 (3) | 0.1069 (11) | |
| N1 | 0.2807 (2) | 0.30426 (7) | 0.3470 (2) | 0.0543 (8) | |
| N2 | 0.2815 (2) | 0.41138 (7) | 0.4404 (2) | 0.0572 (8) | |
| C1 | 0.3327 (3) | 0.34368 (9) | 0.3064 (3) | 0.0563 (9) | |
| C2 | 0.2321 (3) | 0.37334 (9) | 0.3612 (3) | 0.0554 (9) | |
| C3 | 0.1920 (2) | 0.32787 (9) | 0.4197 (3) | 0.0526 (9) | |
| C4 | 0.4052 (3) | 0.40621 (10) | 0.5227 (3) | 0.0588 (10) | |
| C5 | 0.4560 (3) | 0.44602 (11) | 0.5995 (3) | 0.0728 (6) | |
| C6 | 0.5807 (3) | 0.44420 (11) | 0.6764 (3) | 0.0728 (6) | |
| C7 | 0.6296 (4) | 0.48285 (15) | 0.7508 (4) | 0.0961 (17) | |
| C8 | 0.5545 (5) | 0.52161 (15) | 0.7453 (4) | 0.0965 (17) | |
| C9 | 0.4259 (4) | 0.52484 (12) | 0.6675 (3) | 0.0839 (14) | |
| C10 | 0.3769 (3) | 0.48620 (11) | 0.5934 (3) | 0.0728 (6) | |
| C11 | 0.2496 (3) | 0.48927 (11) | 0.5132 (3) | 0.0728 (6) | |
| C12 | 0.1705 (4) | 0.52855 (12) | 0.5103 (5) | 0.1133 (13) | |
| C13 | 0.2184 (4) | 0.56608 (13) | 0.5837 (5) | 0.1133 (13) | |
| C14 | 0.3441 (5) | 0.56448 (13) | 0.6599 (4) | 0.1056 (18) | |
| C15 | 0.1979 (3) | 0.45068 (10) | 0.4311 (3) | 0.0724 (13) | |
| C16 | 0.0415 (2) | 0.31708 (8) | 0.4028 (2) | 0.0495 (9) | |
| C17 | −0.0176 (3) | 0.31832 (10) | 0.5074 (3) | 0.0564 (9) | |
| C18 | 0.0568 (3) | 0.32229 (14) | 0.6311 (3) | 0.0874 (13) | |
| C19 | −0.0069 (4) | 0.3238 (2) | 0.7281 (4) | 0.1318 (16) | |
| C20 | −0.1489 (4) | 0.3223 (2) | 0.7123 (4) | 0.1318 (16) | |
| C21 | −0.2248 (3) | 0.31779 (16) | 0.5989 (4) | 0.0983 (18) | |
| C22 | −0.1647 (3) | 0.31528 (10) | 0.4932 (3) | 0.0639 (11) | |
| C23 | −0.2446 (3) | 0.31168 (10) | 0.3770 (3) | 0.0657 (11) | |
| C24 | −0.1887 (3) | 0.30945 (10) | 0.2726 (3) | 0.0591 (10) | |
| C25 | −0.2736 (3) | 0.30603 (14) | 0.1548 (3) | 0.0866 (13) | |
| C26 | −0.2207 (4) | 0.30221 (16) | 0.0529 (4) | 0.1054 (18) | |
| C27 | −0.0786 (4) | 0.30242 (15) | 0.0617 (3) | 0.0986 (16) | |
| C28 | 0.0072 (3) | 0.30741 (13) | 0.1722 (3) | 0.0786 (13) | |
| C29 | −0.0427 (3) | 0.31138 (9) | 0.2845 (3) | 0.0562 (10) | |
| C30 | 0.3253 (2) | 0.25829 (9) | 0.3516 (2) | 0.0479 (8) | |
| C31 | 0.2942 (3) | 0.22912 (10) | 0.4384 (3) | 0.0611 (10) | |
| C32 | 0.3417 (3) | 0.18386 (11) | 0.4453 (3) | 0.0708 (11) | |
| C33 | 0.4222 (3) | 0.16891 (11) | 0.3658 (3) | 0.0694 (11) | |
| C34 | 0.4512 (3) | 0.19801 (11) | 0.2776 (3) | 0.0669 (11) | |
| C35 | 0.4034 (3) | 0.24258 (10) | 0.2700 (3) | 0.0589 (10) | |
| C36 | 0.4632 (7) | 0.09623 (15) | 0.4623 (5) | 0.140 (3) | |
| H2 | 0.15700 | 0.38340 | 0.29570 | 0.0660* | |
| H3 | 0.23420 | 0.32690 | 0.50740 | 0.0630* | |
| H6 | 0.63360 | 0.41780 | 0.68020 | 0.0870* | |
| H7 | 0.71420 | 0.48140 | 0.80390 | 0.1150* | |
| H8 | 0.58870 | 0.54660 | 0.79400 | 0.1160* | |
| H12 | 0.08480 | 0.52980 | 0.45890 | 0.1360* | |
| H13 | 0.16490 | 0.59230 | 0.58100 | 0.1360* | |
| H14 | 0.37590 | 0.59000 | 0.70750 | 0.1270* | |
| H18 | 0.15160 | 0.32390 | 0.64540 | 0.1050* | |
| H19 | 0.04530 | 0.32580 | 0.80730 | 0.1580* | |
| H20 | −0.19060 | 0.32450 | 0.78010 | 0.1580* | |
| H21 | −0.31930 | 0.31630 | 0.58930 | 0.1180* | |
| H23 | −0.33910 | 0.31070 | 0.36870 | 0.0790* | |
| H25 | −0.36790 | 0.30640 | 0.14770 | 0.1040* | |
| H26 | −0.27820 | 0.29940 | −0.02370 | 0.1270* | |
| H27 | −0.04280 | 0.29910 | −0.00920 | 0.1180* | |
| H28 | 0.10090 | 0.30830 | 0.17520 | 0.0940* | |
| H31 | 0.24110 | 0.23940 | 0.49320 | 0.0730* | |
| H32 | 0.31880 | 0.16390 | 0.50360 | 0.0850* | |
| H34 | 0.50360 | 0.18770 | 0.22240 | 0.0800* | |
| H35 | 0.42380 | 0.26210 | 0.20970 | 0.0710* | |
| H36A | 0.50430 | 0.06720 | 0.45060 | 0.2110* | |
| H36B | 0.50860 | 0.10950 | 0.53880 | 0.2110* | |
| H36C | 0.36840 | 0.09170 | 0.46410 | 0.2110* |