| x | y | z | Uiso*/Ueq | Occ. (<1) | |
| C40B | −0.0047 (13) | 0.3112 (6) | 1.038 (4) | 0.063 (6) | 0.375 (18) |
| H40B | 0.0586 | 0.3030 | 1.0559 | 0.075* | 0.375 (18) |
| Cu1 | 0.20775 (6) | 0.43559 (4) | 0.93743 (12) | 0.0450 (4) | |
| C1 | 0.4472 (6) | 0.2777 (3) | 1.0219 (10) | 0.046 (2) | |
| C2 | 0.4509 (5) | 0.3302 (3) | 1.0635 (10) | 0.042 (2) | |
| C3 | 0.5272 (5) | 0.3499 (3) | 1.1633 (11) | 0.051 (2) | |
| H3 | 0.5300 | 0.3847 | 1.1921 | 0.062* | |
| C4 | 0.5998 (6) | 0.3168 (4) | 1.2201 (12) | 0.065 (3) | |
| H4 | 0.6519 | 0.3297 | 1.2884 | 0.078* | |
| C5 | 0.5971 (6) | 0.2657 (4) | 1.1787 (13) | 0.073 (3) | |
| H5 | 0.6470 | 0.2442 | 1.2185 | 0.087* | |
| C6 | 0.5202 (6) | 0.2459 (3) | 1.0774 (12) | 0.059 (2) | |
| H6 | 0.5182 | 0.2112 | 1.0476 | 0.070* | |
| C7 | 0.3594 (6) | 0.2663 (3) | 0.9136 (10) | 0.046 (2) | |
| C8 | 0.3236 (6) | 0.2209 (3) | 0.8465 (11) | 0.054 (2) | |
| H8 | 0.3562 | 0.1902 | 0.8700 | 0.064* | |
| C9 | 0.2387 (7) | 0.2209 (3) | 0.7436 (11) | 0.058 (2) | |
| H9 | 0.2129 | 0.1901 | 0.6998 | 0.070* | |
| C10 | 0.1914 (6) | 0.2678 (3) | 0.7055 (11) | 0.059 (2) | |
| H10 | 0.1355 | 0.2681 | 0.6324 | 0.071* | |
| C11 | 0.2272 (6) | 0.3133 (3) | 0.7757 (10) | 0.051 (2) | |
| H11 | 0.1957 | 0.3443 | 0.7503 | 0.062* | |
| C12 | 0.3096 (5) | 0.3127 (3) | 0.8833 (10) | 0.045 (2) | |
| C13 | 0.3615 (5) | 0.3537 (3) | 0.9830 (9) | 0.0403 (19) | |
| C14 | 0.3626 (5) | 0.4804 (3) | 1.0841 (9) | 0.0383 (19) | |
| C15 | 0.4194 (5) | 0.5219 (3) | 1.1753 (10) | 0.045 (2) | |
| C16 | 0.3900 (6) | 0.5718 (3) | 1.1627 (12) | 0.063 (3) | |
| H16 | 0.3338 | 0.5800 | 1.0968 | 0.076* | |
| C17 | 0.4435 (7) | 0.6108 (4) | 1.2478 (14) | 0.079 (3) | |
| H17 | 0.4229 | 0.6448 | 1.2383 | 0.095* | |
| C18 | 0.5245 (7) | 0.5994 (4) | 1.3434 (13) | 0.074 (3) | |
| H18 | 0.5597 | 0.6257 | 1.4005 | 0.089* | |
| C19 | 0.5556 (6) | 0.5496 (4) | 1.3573 (14) | 0.085 (3) | |
| H19 | 0.6111 | 0.5416 | 1.4258 | 0.102* | |
| C20 | 0.5039 (6) | 0.5109 (3) | 1.2684 (13) | 0.071 (3) | |
| H20 | 0.5268 | 0.4773 | 1.2721 | 0.086* | |
| C21 | 0.0866 (5) | 0.5813 (3) | 0.5806 (9) | 0.041 (2) | |
| C22 | 0.1356 (5) | 0.5405 (3) | 0.6667 (9) | 0.0388 (19) | |
| C23 | 0.2302 (6) | 0.5343 (3) | 0.6566 (10) | 0.051 (2) | |
| H23 | 0.2637 | 0.5074 | 0.7127 | 0.061* | |
| C24 | 0.2735 (6) | 0.5684 (4) | 0.5627 (11) | 0.063 (2) | |
| H24 | 0.3371 | 0.5645 | 0.5577 | 0.076* | |
| C25 | 0.2258 (6) | 0.6081 (4) | 0.4760 (11) | 0.064 (3) | |
| H25 | 0.2563 | 0.6301 | 0.4109 | 0.076* | |
| C26 | 0.1300 (6) | 0.6151 (3) | 0.4868 (11) | 0.057 (2) | |
| H26 | 0.0969 | 0.6423 | 0.4311 | 0.069* | |
| C27 | −0.0120 (6) | 0.5776 (3) | 0.6001 (10) | 0.044 (2) | |
| C28 | −0.0856 (6) | 0.6088 (3) | 0.5426 (11) | 0.058 (2) | |
| H28 | −0.0761 | 0.6386 | 0.4828 | 0.070* | |
| C29 | −0.1738 (6) | 0.5961 (4) | 0.5736 (11) | 0.064 (3) | |
| H29 | −0.2241 | 0.6174 | 0.5352 | 0.077* | |
| C30 | −0.1880 (6) | 0.5519 (3) | 0.6611 (11) | 0.060 (3) | |
| H30 | −0.2484 | 0.5433 | 0.6785 | 0.071* | |
| C31 | −0.1143 (5) | 0.5200 (3) | 0.7240 (10) | 0.047 (2) | |
| H31 | −0.1241 | 0.4907 | 0.7859 | 0.056* | |
| C32 | −0.0264 (5) | 0.5330 (3) | 0.6920 (9) | 0.0391 (19) | |
| C33 | 0.0677 (5) | 0.5100 (3) | 0.7419 (9) | 0.0358 (18) | |
| C34 | 0.0387 (5) | 0.3958 (3) | 0.9363 (10) | 0.043 (2) | |
| C35 | −0.0326 (5) | 0.3590 (3) | 0.9726 (10) | 0.050 (2) | |
| C36 | −0.1235 (5) | 0.3734 (3) | 0.9799 (11) | 0.066 (3) | |
| H36 | −0.1412 | 0.4077 | 0.9625 | 0.080* | |
| C37 | −0.1880 (6) | 0.3375 (3) | 1.0124 (12) | 0.093 (4) | |
| H37A | −0.2381 | 0.3466 | 1.0383 | 0.112* | 0.50 |
| H37B | −0.2481 | 0.3456 | 0.9943 | 0.112* | 0.50 |
| C38A | −0.1667 (8) | 0.2850 (4) | 1.003 (2) | 0.066 (4) | 0.625 (18) |
| H38A | −0.2112 | 0.2603 | 1.0206 | 0.079* | 0.625 (18) |
| C39A | −0.0803 (9) | 0.2695 (4) | 0.967 (2) | 0.070 (4) | 0.625 (18) |
| H39A | −0.0677 | 0.2346 | 0.9530 | 0.084* | 0.625 (18) |
| C40A | −0.0125 (9) | 0.3066 (4) | 0.953 (2) | 0.063 (4) | 0.625 (18) |
| H40A | 0.0463 | 0.2967 | 0.9300 | 0.076* | 0.625 (18) |
| C38B | −0.1612 (13) | 0.2901 (6) | 1.082 (4) | 0.074 (6) | 0.375 (18) |
| H38B | −0.2028 | 0.2690 | 1.1286 | 0.089* | 0.375 (18) |
| C39B | −0.0692 (12) | 0.2756 (6) | 1.078 (4) | 0.069 (5) | 0.375 (18) |
| H39B | −0.0507 | 0.2417 | 1.1032 | 0.082* | 0.375 (18) |
| N1 | 0.3951 (4) | 0.4335 (2) | 1.0919 (8) | 0.0445 (16) | |
| N2 | 0.3319 (4) | 0.4013 (2) | 0.9993 (8) | 0.0412 (16) | |
| N3 | 0.0894 (4) | 0.4678 (2) | 0.8305 (8) | 0.0377 (15) | |
| N4 | 0.0121 (4) | 0.4397 (2) | 0.8676 (7) | 0.0402 (15) | |
| O1 | 0.2795 (3) | 0.49479 (18) | 1.0070 (7) | 0.0481 (15) | |
| O2 | 0.1258 (3) | 0.38160 (19) | 0.9738 (7) | 0.0505 (15) |