| x | y | z | Uiso*/Ueq | Occ. (<1) | |
| Y1 | 0.60986 (6) | 0.54621 (5) | 0.67714 (5) | 0.0325 (3) | |
| O1 | 0.5003 (5) | 0.3303 (4) | 0.5952 (4) | 0.0458 (12) | |
| O2 | 0.7957 (6) | 0.4535 (6) | 0.7557 (5) | 0.0777 (17) | |
| O3 | 0.6664 (4) | 0.5086 (4) | 0.5242 (4) | 0.0489 (12) | |
| O4 | 0.8360 (5) | 0.7070 (5) | 0.7643 (5) | 0.0628 (15) | |
| O5 | 0.5711 (5) | 0.7170 (4) | 0.5974 (4) | 0.0429 (11) | |
| O6 | 0.6807 (5) | 0.7297 (4) | 0.8365 (4) | 0.0512 (13) | |
| O7 | 0.3832 (5) | 0.5508 (4) | 0.6623 (5) | 0.0497 (12) | |
| O8 | 0.5809 (6) | 0.4663 (5) | 0.8289 (5) | 0.0664 (16) | |
| C1 | 0.5309 (7) | 0.7437 (6) | 0.5023 (7) | 0.0425 (18) | |
| C2 | 0.5175 (7) | 0.8788 (6) | 0.5026 (6) | 0.0450 (18) | |
| C3 | 0.5023 (8) | 0.9231 (7) | 0.4060 (6) | 0.054 (2) | |
| H3 | 0.5042 | 0.8702 | 0.3407 | 0.064* | 0.70 |
| C4 | 0.5155 (8) | 0.9569 (6) | 0.5979 (6) | 0.0504 (19) | |
| H4 | 0.5264 | 0.9278 | 0.6654 | 0.060* | 0.80 |
| C5 | 0.8016 (8) | 0.7688 (7) | 0.8353 (6) | 0.0481 (19) | |
| C6 | 0.9007 (8) | 0.8887 (6) | 0.9175 (6) | 0.0507 (19) | |
| C7 | 1.0407 (9) | 0.9239 (8) | 0.9287 (7) | 0.075 (3) | |
| H7 | 1.0708 | 0.8716 | 0.8812 | 0.090* | 0.75 |
| C8 | 0.8620 (8) | 0.9631 (8) | 0.9897 (7) | 0.071 (2) | |
| H8 | 0.7680 | 0.9386 | 0.9851 | 0.085* | 0.75 |
| C9 | 0.7040 (8) | 0.4813 (6) | 0.4410 (8) | 0.0452 (18) | |
| C10 | 0.8564 (7) | 0.4903 (6) | 0.4706 (6) | 0.0426 (18) | |
| C11 | 0.9565 (8) | 0.5420 (7) | 0.5837 (6) | 0.052 (2) | |
| H11 | 0.9267 | 0.5707 | 0.6424 | 0.062* | |
| C12 | 0.9036 (7) | 0.4478 (7) | 0.3883 (6) | 0.052 (2) | |
| H12 | 0.8372 | 0.4107 | 0.3106 | 0.062* | 0.50 |
| C13 | 0.8097 (13) | 0.3559 (13) | 0.7616 (12) | 0.146 (6) | |
| H13 | 0.7299 | 0.2897 | 0.7062 | 0.175* | |
| C14 | 0.8993 (18) | 0.1782 (16) | 0.8060 (19) | 0.234 (10) | |
| H14A | 0.9844 | 0.1670 | 0.8638 | 0.351* | 0.50 |
| H14B | 0.8939 | 0.1452 | 0.7286 | 0.351* | 0.50 |
| H14C | 0.8149 | 0.1314 | 0.8132 | 0.351* | 0.50 |
| H14D | 0.8111 | 0.1288 | 0.7399 | 0.351* | 0.50 |
| H14E | 0.9016 | 0.1505 | 0.8752 | 0.351* | 0.50 |
| H14F | 0.9806 | 0.1643 | 0.7905 | 0.351* | 0.50 |
| C15 | 1.042 (3) | 0.393 (2) | 0.903 (2) | 0.39 (2) | |
| H15A | 1.1003 | 0.3414 | 0.9425 | 0.590* | 0.50 |
| H15B | 1.0311 | 0.4561 | 0.9592 | 0.590* | 0.50 |
| H15C | 1.0882 | 0.4364 | 0.8598 | 0.590* | 0.50 |
| H15D | 1.0461 | 0.4812 | 0.8985 | 0.590* | 0.50 |
| H15E | 1.1153 | 0.3666 | 0.8818 | 0.590* | 0.50 |
| H15F | 1.0582 | 0.3862 | 0.9812 | 0.590* | 0.50 |
| C16 | 0.4818 (15) | 0.3945 (12) | 0.8288 (9) | 0.103 (3) | |
| H16 | 0.3967 | 0.3770 | 0.7615 | 0.124* | |
| C17 | 0.595 (2) | 0.3593 (16) | 1.0148 (12) | 0.195 (8) | |
| H17A | 0.5719 | 0.3094 | 1.0652 | 0.292* | 0.50 |
| H17B | 0.6263 | 0.4506 | 1.0539 | 0.292* | 0.50 |
| H17C | 0.6713 | 0.3351 | 0.9974 | 0.292* | 0.50 |
| H17D | 0.6744 | 0.4206 | 1.0125 | 0.292* | 0.50 |
| H17E | 0.6200 | 0.2794 | 1.0237 | 0.292* | 0.50 |
| H17F | 0.5750 | 0.3949 | 1.0802 | 0.292* | 0.50 |
| C18 | 0.354 (2) | 0.2376 (18) | 0.9021 (16) | 0.244 (11) | |
| H18A | 0.3789 | 0.2133 | 0.9755 | 0.366* | 0.50 |
| H18B | 0.3319 | 0.1625 | 0.8395 | 0.366* | 0.50 |
| H18C | 0.2707 | 0.2706 | 0.8872 | 0.366* | 0.50 |
| H18D | 0.2754 | 0.2176 | 0.8260 | 0.366* | 0.50 |
| H18E | 0.3225 | 0.2684 | 0.9620 | 0.366* | 0.50 |
| H18F | 0.3836 | 0.1604 | 0.9143 | 0.366* | 0.50 |
| N1 | 0.7183 (19) | 0.959 (3) | 0.972 (4) | 0.137 (12) | 0.228 (9) |
| H1A | 0.6474 | 0.9049 | 0.9113 | 0.165* | 0.228 (9) |
| H1B | 0.7011 | 1.0097 | 1.0227 | 0.165* | 0.228 (9) |
| N1A | 1.101 (3) | 0.857 (3) | 0.862 (3) | 0.137 (12) | 0.272 (9) |
| H1A1 | 1.0485 | 0.7865 | 0.8076 | 0.165* | 0.272 (9) |
| H1A2 | 1.1912 | 0.8867 | 0.8752 | 0.165* | 0.272 (9) |
| N2 | 0.8114 (13) | 0.3877 (17) | 0.2719 (10) | 0.111 (7) | 0.50 |
| H2A | 0.8456 | 0.3596 | 0.2226 | 0.134* | 0.50 |
| H2B | 0.7196 | 0.3783 | 0.2487 | 0.134* | 0.50 |
| N3 | 0.5205 (18) | 0.9180 (14) | 0.7009 (11) | 0.079 (6) | 0.424 (9) |
| H3A | 0.5124 | 0.9699 | 0.7563 | 0.094* | 0.424 (9) |
| H3B | 0.5317 | 0.8424 | 0.7082 | 0.094* | 0.424 (9) |
| N3A | 0.499 (10) | 0.857 (7) | 0.299 (4) | 0.079 (6) | 0.076 (9) |
| H3A1 | 0.5078 | 0.7784 | 0.2905 | 0.094* | 0.076 (9) |
| H3A2 | 0.4890 | 0.8945 | 0.2426 | 0.094* | 0.076 (9) |
| N4 | 0.4703 (14) | 0.3341 (10) | 0.9082 (10) | 0.143 (4) | |
| N5 | 0.9061 (13) | 0.3113 (12) | 0.8242 (12) | 0.157 (5) |