| x | y | z | Uiso*/Ueq | ||
| N1 | 0.8295 (2) | 0.71404 (10) | 0.35827 (9) | 0.0141 (3) | |
| H1 | 0.937 (3) | 0.7311 (14) | 0.3283 (12) | 0.017* | |
| N2 | 0.8025 (2) | 0.61115 (11) | 0.37468 (9) | 0.0181 (3) | |
| N3 | 0.6329 (2) | 0.60429 (11) | 0.40878 (9) | 0.0178 (3) | |
| N4 | 0.5480 (2) | 0.70155 (10) | 0.41515 (9) | 0.0162 (3) | |
| C5 | 0.6732 (2) | 0.76797 (12) | 0.38346 (10) | 0.0128 (3) | |
| C6 | 0.6426 (2) | 0.88578 (12) | 0.37832 (11) | 0.0142 (3) | |
| H6A | 0.697088 | 0.918049 | 0.432299 | 0.017* | |
| H6B | 0.721587 | 0.914793 | 0.335095 | 0.017* | |
| N7 | 0.42480 (19) | 0.91361 (10) | 0.35817 (9) | 0.0132 (3) | |
| C8 | 0.3282 (2) | 0.90418 (12) | 0.27155 (10) | 0.0151 (3) | |
| H8A | 0.416201 | 0.939648 | 0.234379 | 0.018* | |
| H8B | 0.192815 | 0.940317 | 0.265472 | 0.018* | |
| C9 | 0.2981 (2) | 0.79121 (12) | 0.24561 (10) | 0.0128 (3) | |
| N10 | 0.1481 (2) | 0.72878 (10) | 0.26607 (9) | 0.0152 (3) | |
| N11 | 0.1891 (2) | 0.63274 (11) | 0.23517 (9) | 0.0164 (3) | |
| N12 | 0.3573 (2) | 0.63861 (11) | 0.19785 (9) | 0.0176 (3) | |
| N13 | 0.4297 (2) | 0.73864 (11) | 0.20361 (9) | 0.0165 (3) | |
| N14 | 0.3000 (2) | 0.89963 (10) | 0.41915 (9) | 0.0140 (3) | |
| O15 | 0.38074 (18) | 0.89379 (9) | 0.49195 (7) | 0.0185 (3) | |
| O16 | 0.11190 (17) | 0.89812 (9) | 0.39797 (8) | 0.0189 (3) | |
| C17 | −0.0806 (2) | 0.68873 (12) | 0.58804 (10) | 0.0133 (3) | |
| N18 | 0.0711 (2) | 0.72677 (11) | 0.54903 (9) | 0.0170 (3) | |
| H18 | 0.086 (3) | 0.7929 (16) | 0.5481 (12) | 0.020* | |
| N19 | 0.2228 (2) | 0.65585 (12) | 0.52819 (11) | 0.0209 (3) | |
| H19A | 0.255 (3) | 0.6740 (16) | 0.4767 (14) | 0.027* | |
| H19B | 0.337 (3) | 0.6698 (16) | 0.5647 (14) | 0.027* | |
| N20 | −0.2213 (2) | 0.75296 (10) | 0.61240 (9) | 0.0145 (3) | |
| H20 | −0.311 (3) | 0.7310 (14) | 0.6435 (12) | 0.017* | |
| N21 | −0.1977 (2) | 0.86203 (11) | 0.59874 (10) | 0.0181 (3) | |
| H21A | −0.139 (3) | 0.8920 (16) | 0.6454 (14) | 0.024* | |
| H21B | −0.324 (3) | 0.8875 (15) | 0.5871 (13) | 0.024* | |
| N22 | −0.0899 (2) | 0.58573 (11) | 0.60267 (9) | 0.0160 (3) | |
| H22 | −0.002 (3) | 0.5432 (15) | 0.5856 (12) | 0.019* | |
| N23 | −0.2648 (2) | 0.54700 (12) | 0.63607 (11) | 0.0212 (3) | |
| H23A | −0.221 (3) | 0.4982 (17) | 0.6733 (14) | 0.028* | |
| H23B | −0.346 (3) | 0.5116 (16) | 0.5941 (14) | 0.028* |