| x | y | z | Uiso*/Ueq | Occ. (<1) | |
| N2 | 0.1894 (5) | 0.8182 (5) | 0.8627 (11) | 0.0376 (14) | 0.746 (2) |
| C10 | 0.2878 (3) | 0.8426 (4) | 0.8958 (3) | 0.0387 (8) | 0.746 (2) |
| C11 | 0.3522 (2) | 0.8265 (2) | 0.7987 (3) | 0.0538 (7) | 0.746 (2) |
| H11 | 0.3295 | 0.8116 | 0.7119 | 0.065* | 0.746 (2) |
| C12 | 0.4492 (2) | 0.8325 (3) | 0.8299 (3) | 0.0644 (8) | 0.746 (2) |
| H12 | 0.4920 | 0.8229 | 0.7640 | 0.077* | 0.746 (2) |
| C13 | 0.4833 (2) | 0.8528 (2) | 0.9598 (3) | 0.0532 (7) | 0.746 (2) |
| C14 | 0.4205 (2) | 0.8754 (3) | 1.0555 (3) | 0.0542 (8) | 0.746 (2) |
| H14 | 0.4432 | 0.8936 | 1.1413 | 0.065* | 0.746 (2) |
| C15 | 0.3222 (2) | 0.8705 (2) | 1.0222 (3) | 0.0480 (7) | 0.746 (2) |
| H15 | 0.2793 | 0.8863 | 1.0862 | 0.058* | 0.746 (2) |
| C17 | 0.6212 (9) | 0.861 (2) | 1.1138 (17) | 0.0922 (15) | 0.746 (2) |
| H17A | 0.5976 | 0.9264 | 1.1523 | 0.138* | 0.746 (2) |
| H17B | 0.6898 | 0.8640 | 1.1139 | 0.138* | 0.746 (2) |
| H17C | 0.6031 | 0.7982 | 1.1648 | 0.138* | 0.746 (2) |
| O4 | 0.58130 (14) | 0.8499 (2) | 0.9808 (3) | 0.0785 (7) | 0.746 (2) |
| N2' | 0.1897 (16) | 0.8218 (15) | 0.883 (4) | 0.0376 (14) | 0.254 (2) |
| C10' | 0.2843 (11) | 0.8530 (16) | 0.9341 (14) | 0.0387 (8) | 0.254 (2) |
| C11' | 0.3624 (6) | 0.8085 (8) | 0.8804 (9) | 0.0538 (7) | 0.254 (2) |
| H11' | 0.3560 | 0.7707 | 0.8003 | 0.065* | 0.254 (2) |
| C12' | 0.4518 (7) | 0.8206 (10) | 0.9478 (12) | 0.0644 (8) | 0.254 (2) |
| H12' | 0.5064 | 0.7924 | 0.9123 | 0.077* | 0.254 (2) |
| C13' | 0.4586 (7) | 0.8747 (9) | 1.0675 (13) | 0.0532 (7) | 0.254 (2) |
| C14' | 0.3778 (6) | 0.9179 (8) | 1.1206 (9) | 0.0542 (8) | 0.254 (2) |
| H14' | 0.3837 | 0.9566 | 1.2001 | 0.065* | 0.254 (2) |
| C15' | 0.2897 (7) | 0.9037 (8) | 1.0563 (9) | 0.0480 (7) | 0.254 (2) |
| H15' | 0.2345 | 0.9277 | 1.0941 | 0.058* | 0.254 (2) |
| C17' | 0.629 (3) | 0.854 (7) | 1.100 (6) | 0.0922 (15) | 0.254 (2) |
| H17D | 0.6417 | 0.7791 | 1.1256 | 0.138* | 0.254 (2) |
| H17E | 0.6805 | 0.8998 | 1.1347 | 0.138* | 0.254 (2) |
| H17F | 0.6243 | 0.8588 | 1.0044 | 0.138* | 0.254 (2) |
| O4' | 0.5427 (4) | 0.8885 (6) | 1.1491 (8) | 0.0785 (7) | 0.254 (2) |
| S1 | 0.12664 (3) | 1.02415 (4) | 0.81566 (5) | 0.04968 (17) | |
| O1 | 0.06318 (10) | 0.66792 (11) | 0.68364 (12) | 0.0507 (4) | |
| H1 | 0.0227 | 0.6199 | 0.6696 | 0.076* | |
| O2 | 0.15350 (10) | 0.68187 (11) | 1.02357 (12) | 0.0498 (3) | |
| H2 | 0.1261 | 0.7311 | 1.0616 | 0.075* | |
| O3 | −0.33055 (13) | 0.9381 (2) | 0.6034 (2) | 0.1059 (6) | |
| N1 | 0.03525 (10) | 0.82649 (12) | 0.81002 (15) | 0.0404 (3) | |
| C1 | 0.11643 (11) | 0.88826 (14) | 0.83077 (16) | 0.0368 (4) | |
| C2 | 0.05733 (13) | 0.70931 (15) | 0.81329 (17) | 0.0409 (4) | |
| H2A | 0.0101 | 0.6685 | 0.8611 | 0.049* | |
| C3 | 0.15534 (13) | 0.70725 (14) | 0.88879 (17) | 0.0405 (4) | |
| H3 | 0.1963 | 0.6541 | 0.8466 | 0.049* | |
| C4 | −0.05667 (12) | 0.86336 (15) | 0.75615 (17) | 0.0402 (4) | |
| C5 | −0.06968 (13) | 0.90132 (16) | 0.62842 (18) | 0.0446 (4) | |
| H5 | −0.0168 | 0.9098 | 0.5782 | 0.054* | |
| C6 | −0.16006 (14) | 0.92724 (17) | 0.5726 (2) | 0.0509 (5) | |
| H6 | −0.1680 | 0.9526 | 0.4857 | 0.061* | |
| C7 | −0.23823 (14) | 0.9148 (2) | 0.6480 (2) | 0.0602 (6) | |
| C8 | −0.22540 (15) | 0.8775 (2) | 0.7771 (2) | 0.0737 (7) | |
| H8 | −0.2782 | 0.8698 | 0.8277 | 0.088* | |
| C9 | −0.13567 (14) | 0.8517 (2) | 0.8319 (2) | 0.0601 (6) | |
| H9 | −0.1277 | 0.8267 | 0.9190 | 0.072* | |
| C16 | −0.34805 (19) | 0.9682 (3) | 0.4689 (3) | 0.1059 (6) | |
| H16A | −0.3167 | 1.0367 | 0.4531 | 0.159* | |
| H16B | −0.4158 | 0.9761 | 0.4489 | 0.159* | |
| H16C | −0.3235 | 0.9124 | 0.4132 | 0.159* |