| x | y | z | Uiso*/Ueq | Occ. (<1) | |
| C1 | 0.5075 (3) | 0.5494 (2) | 0.34089 (15) | 0.0209 (4) | |
| C2 | 0.5770 (3) | 0.5734 (2) | 0.25475 (15) | 0.0226 (5) | |
| C3 | 0.5067 (3) | 0.6111 (3) | 0.19077 (17) | 0.0316 (5) | |
| H3 | 0.4147 | 0.6209 | 0.1997 | 0.038* | |
| C4 | 0.5740 (4) | 0.6338 (3) | 0.11420 (19) | 0.0421 (7) | |
| H4 | 0.5284 | 0.6602 | 0.0712 | 0.051* | |
| C5 | 0.7756 (4) | 0.5802 (3) | 0.1610 (2) | 0.0432 (7) | |
| H5 | 0.8660 | 0.5686 | 0.1494 | 0.052* | |
| C6 | 0.7134 (3) | 0.5586 (3) | 0.23913 (19) | 0.0331 (6) | |
| H6 | 0.7626 | 0.5341 | 0.2815 | 0.040* | |
| C7 | 0.5896 (3) | 0.7590 (2) | 0.58623 (15) | 0.0212 (4) | |
| C8 | 0.6542 (3) | 0.9101 (2) | 0.63494 (16) | 0.0231 (5) | |
| C9 | 0.5830 (3) | 0.9941 (3) | 0.6193 (2) | 0.0358 (6) | |
| H9 | 0.4924 | 0.9581 | 0.5800 | 0.043* | |
| C10 | 0.6474 (4) | 1.1312 (3) | 0.6624 (2) | 0.0416 (7) | |
| H10 | 0.6011 | 1.1889 | 0.6520 | 0.050* | |
| C11 | 0.8452 (4) | 1.1036 (3) | 0.7370 (2) | 0.0510 (8) | |
| H11 | 0.9340 | 1.1423 | 0.7781 | 0.061* | |
| C12 | 0.7861 (3) | 0.9652 (3) | 0.6950 (2) | 0.0386 (7) | |
| H12 | 0.8347 | 0.9101 | 0.7071 | 0.046* | |
| C13 | −0.0791 (2) | 0.3637 (2) | 0.35190 (15) | 0.0189 (4) | |
| C14 | −0.1596 (3) | 0.2516 (2) | 0.26504 (15) | 0.0214 (4) | |
| C15 | −0.3153 (3) | 0.2093 (3) | 0.24151 (18) | 0.0316 (6) | |
| H15 | −0.3706 | 0.2529 | 0.2772 | 0.038* | |
| C16 | −0.3860 (4) | 0.1024 (3) | 0.1649 (2) | 0.0432 (7) | |
| H16 | −0.4903 | 0.0716 | 0.1489 | 0.052* | |
| C17 | −0.1552 (4) | 0.0837 (3) | 0.13243 (19) | 0.0426 (7) | |
| H17 | −0.1023 | 0.0413 | 0.0934 | 0.051* | |
| C18 | −0.0790 (3) | 0.1880 (3) | 0.20941 (17) | 0.0314 (5) | |
| H18 | 0.0252 | 0.2155 | 0.2239 | 0.038* | |
| Cl1 | 0.19389 (9) | 0.70180 (8) | 0.03011 (5) | 0.04494 (17) | |
| Cl2 | 0.29246 (9) | 0.22081 (7) | 0.09772 (5) | 0.04040 (16) | |
| N1 | 0.7053 (3) | 0.6179 (3) | 0.10183 (17) | 0.0461 (7) | |
| H1 | 0.7463 | 0.6327 | 0.0536 | 0.055* | |
| N2 | 0.7759 (3) | 1.1812 (2) | 0.71899 (18) | 0.0424 (6) | |
| H2 | 0.8156 | 1.2674 | 0.7449 | 0.051* | |
| N3 | −0.3051 (3) | 0.0434 (2) | 0.11387 (16) | 0.0438 (6) | |
| H3A | −0.3514 | −0.0242 | 0.0665 | 0.053* | |
| O1 | 0.3135 (4) | 0.8310 (3) | 0.0649 (2) | 0.0980 (12) | |
| O2 | 0.1590 (4) | 0.6721 (3) | −0.06629 (17) | 0.0719 (8) | |
| O3 | 0.0636 (3) | 0.7009 (3) | 0.0738 (2) | 0.0740 (8) | |
| O4 | 0.2370 (4) | 0.5967 (3) | 0.0487 (2) | 0.0825 (9) | |
| O5 | 0.4033 (3) | 0.2007 (3) | 0.03987 (17) | 0.0615 (7) | |
| O6 | 0.2468 (4) | 0.3225 (3) | 0.0772 (2) | 0.0801 (9) | |
| O7 | 0.3532 (4) | 0.2641 (3) | 0.19129 (16) | 0.0728 (8) | |
| O8 | 0.1675 (3) | 0.0947 (3) | 0.0809 (2) | 0.0852 (10) | |
| O13 | 0.37551 (18) | 0.54575 (17) | 0.34757 (11) | 0.0256 (3) | |
| O14 | 0.58826 (19) | 0.53420 (17) | 0.40081 (11) | 0.0272 (4) | |
| O15 | 0.45551 (18) | 0.70996 (16) | 0.54760 (12) | 0.0265 (4) | |
| O16 | 0.67592 (18) | 0.69729 (16) | 0.58981 (12) | 0.0259 (4) | |
| O17 | −0.14890 (19) | 0.43444 (17) | 0.39150 (11) | 0.0275 (4) | |
| O18 | 0.05161 (18) | 0.37668 (17) | 0.37767 (12) | 0.0281 (4) | |
| Tb1 | 0.270670 (11) | 0.491645 (10) | 0.483309 (7) | 0.01654 (4) | |
| O1W | 0.1147 (2) | 0.53818 (19) | 0.22458 (14) | 0.0412 (5) | |
| H1W | 0.1025 | 0.4998 | 0.1681 | 0.062* | |
| H2W | 0.1711 | 0.5100 | 0.2502 | 0.062* | |
| O2W | 0.18165 (19) | 0.66276 (17) | 0.44776 (12) | 0.0298 (4) | |
| H4W | 0.0905 | 0.6479 | 0.4333 | 0.045* | |
| H3W | 0.2191 | 0.7391 | 0.4861 | 0.045* | |
| O3W | 0.0974 (2) | 0.28637 (18) | 0.52869 (13) | 0.0323 (4) | |
| H5W | 0.1357 | 0.2549 | 0.5636 | 0.048* | |
| H6W | 0.0490 | 0.2213 | 0.4832 | 0.048* | |
| Cl3 | 0.21484 (9) | 0.04724 (7) | 0.62478 (5) | 0.04379 (17) | 0.561 (17) |
| O9 | 0.3356 (12) | 0.1332 (11) | 0.5842 (9) | 0.062 (3) | 0.561 (17) |
| O10 | 0.3010 (12) | 0.0741 (6) | 0.7152 (4) | 0.065 (2) | 0.561 (17) |
| O11 | 0.1764 (12) | −0.0885 (8) | 0.5784 (8) | 0.066 (2) | 0.561 (17) |
| O12 | 0.0975 (11) | 0.0931 (12) | 0.6326 (9) | 0.109 (4) | 0.561 (17) |
| Cl3' | 0.21484 (9) | 0.04724 (7) | 0.62478 (5) | 0.04379 (17) | 0.439 (17) |
| O9' | 0.2951 (16) | 0.1488 (12) | 0.5860 (10) | 0.056 (3) | 0.439 (17) |
| O10' | 0.2119 (17) | 0.0782 (8) | 0.7181 (5) | 0.070 (3) | 0.439 (17) |
| O11' | 0.2277 (15) | −0.0826 (11) | 0.5862 (10) | 0.065 (3) | 0.439 (17) |
| O12' | 0.0520 (9) | 0.0154 (16) | 0.5847 (10) | 0.108 (4) | 0.439 (17) |