| x | y | z | Uiso*/Ueq | ||
| Ir1 | 0.68717 (2) | 0.18203 (2) | 0.91417 (2) | 0.02951 (4) | |
| Cl1 | 0.53215 (5) | 0.24293 (5) | 0.92683 (4) | 0.04323 (17) | |
| P1 | 0.76225 (5) | 0.28142 (5) | 1.01468 (4) | 0.03235 (16) | |
| P2 | 0.76117 (6) | 0.48320 (5) | 1.05116 (4) | 0.03587 (17) | |
| N1 | 0.71230 (16) | 0.27466 (14) | 0.83889 (12) | 0.0322 (5) | |
| N2 | 0.66418 (17) | 0.07508 (14) | 0.97668 (13) | 0.0345 (5) | |
| C1 | 0.6505 (2) | 0.33752 (19) | 0.80720 (17) | 0.0414 (7) | |
| H1 | 0.5898 | 0.3378 | 0.8167 | 0.050* | |
| C2 | 0.6752 (3) | 0.4012 (2) | 0.76128 (18) | 0.0492 (8) | |
| H2 | 0.6313 | 0.4433 | 0.7395 | 0.059* | |
| C3 | 0.7646 (3) | 0.4020 (2) | 0.74807 (19) | 0.0528 (9) | |
| H3 | 0.7830 | 0.4458 | 0.7187 | 0.063* | |
| C4 | 0.8269 (3) | 0.3377 (2) | 0.77858 (18) | 0.0466 (8) | |
| H4 | 0.8880 | 0.3380 | 0.7700 | 0.056* | |
| C5 | 0.7996 (2) | 0.27145 (18) | 0.82245 (15) | 0.0353 (6) | |
| C6 | 0.8552 (2) | 0.19571 (18) | 0.85264 (17) | 0.0374 (7) | |
| C7 | 0.9445 (2) | 0.1771 (2) | 0.8388 (2) | 0.0494 (8) | |
| H7 | 0.9729 | 0.2159 | 0.8111 | 0.059* | |
| C8 | 0.9905 (3) | 0.1019 (2) | 0.8659 (2) | 0.0575 (9) | |
| H8 | 1.0506 | 0.0901 | 0.8577 | 0.069* | |
| C9 | 0.9467 (3) | 0.0438 (2) | 0.9055 (2) | 0.0556 (9) | |
| H9 | 0.9766 | −0.0082 | 0.9224 | 0.067* | |
| C10 | 0.8589 (2) | 0.0618 (2) | 0.92042 (18) | 0.0449 (7) | |
| H10 | 0.8312 | 0.0217 | 0.9474 | 0.054* | |
| C11 | 0.8109 (2) | 0.13846 (18) | 0.89610 (15) | 0.0338 (6) | |
| C12 | 0.7031 (2) | 0.06046 (19) | 1.05128 (17) | 0.0469 (8) | |
| H12 | 0.7442 | 0.1017 | 1.0785 | 0.056* | |
| C13 | 0.6849 (3) | −0.0130 (2) | 1.0891 (2) | 0.0598 (10) | |
| H13 | 0.7127 | −0.0209 | 1.1409 | 0.072* | |
| C14 | 0.6251 (3) | −0.0741 (2) | 1.0492 (2) | 0.0656 (11) | |
| H14 | 0.6112 | −0.1240 | 1.0736 | 0.079* | |
| C15 | 0.5859 (3) | −0.0609 (2) | 0.9727 (2) | 0.0543 (9) | |
| H15 | 0.5446 | −0.1019 | 0.9453 | 0.065* | |
| C16 | 0.6071 (2) | 0.01343 (18) | 0.93549 (17) | 0.0373 (6) | |
| C17 | 0.5754 (2) | 0.03060 (18) | 0.85349 (16) | 0.0366 (6) | |
| C18 | 0.5151 (2) | −0.0240 (2) | 0.80214 (19) | 0.0457 (7) | |
| H18 | 0.4890 | −0.0725 | 0.8203 | 0.055* | |
| C19 | 0.4945 (2) | −0.0059 (2) | 0.72503 (19) | 0.0520 (8) | |
| H19 | 0.4546 | −0.0424 | 0.6907 | 0.062* | |
| C20 | 0.5328 (2) | 0.0662 (2) | 0.69845 (18) | 0.0488 (8) | |
| H20 | 0.5194 | 0.0778 | 0.6460 | 0.059* | |
| C21 | 0.5910 (2) | 0.1216 (2) | 0.74885 (16) | 0.0409 (7) | |
| H21 | 0.6159 | 0.1701 | 0.7296 | 0.049* | |
| C22 | 0.61342 (19) | 0.10635 (17) | 0.82804 (15) | 0.0324 (6) | |
| C23 | 0.8897 (2) | 0.2899 (2) | 1.02168 (16) | 0.0381 (7) | |
| C24 | 0.9480 (2) | 0.2230 (2) | 1.0551 (2) | 0.0531 (8) | |
| H24 | 0.9226 | 0.1784 | 1.0793 | 0.064* | |
| C25 | 1.0427 (3) | 0.2207 (3) | 1.0535 (2) | 0.0675 (11) | |
| H25 | 1.0807 | 0.1751 | 1.0767 | 0.081* | |
| C26 | 1.0814 (3) | 0.2856 (3) | 1.0178 (3) | 0.0708 (12) | |
| H26 | 1.1452 | 0.2839 | 1.0160 | 0.085* | |
| C27 | 1.0251 (3) | 0.3526 (3) | 0.9848 (2) | 0.0621 (10) | |
| H27 | 1.0513 | 0.3969 | 0.9610 | 0.074* | |
| C28 | 0.9301 (2) | 0.3557 (2) | 0.98620 (18) | 0.0460 (7) | |
| H28 | 0.8929 | 0.4019 | 0.9634 | 0.055* | |
| C29 | 0.7500 (2) | 0.27335 (18) | 1.11445 (16) | 0.0388 (7) | |
| C30 | 0.6630 (3) | 0.2510 (2) | 1.12801 (19) | 0.0529 (8) | |
| H30 | 0.6141 | 0.2342 | 1.0872 | 0.063* | |
| C31 | 0.6477 (3) | 0.2534 (3) | 1.2018 (2) | 0.0694 (11) | |
| H31 | 0.5884 | 0.2392 | 1.2104 | 0.083* | |
| C32 | 0.7209 (4) | 0.2769 (3) | 1.2625 (2) | 0.0792 (13) | |
| H32 | 0.7108 | 0.2784 | 1.3121 | 0.095* | |
| C33 | 0.8081 (4) | 0.2980 (3) | 1.2500 (2) | 0.0743 (13) | |
| H33 | 0.8572 | 0.3133 | 1.2912 | 0.089* | |
| C34 | 0.8234 (3) | 0.2965 (2) | 1.17625 (19) | 0.0551 (9) | |
| H34 | 0.8827 | 0.3110 | 1.1679 | 0.066* | |
| C35 | 0.7142 (2) | 0.38963 (17) | 0.98911 (16) | 0.0381 (7) | |
| H35A | 0.6463 | 0.3870 | 0.9857 | 0.046* | |
| H35B | 0.7227 | 0.4023 | 0.9379 | 0.046* | |
| C36 | 0.6829 (2) | 0.49398 (19) | 1.11822 (17) | 0.0395 (7) | |
| C37 | 0.5910 (3) | 0.4657 (2) | 1.1068 (2) | 0.0625 (10) | |
| H37 | 0.5653 | 0.4332 | 1.0632 | 0.075* | |
| C38 | 0.5354 (3) | 0.4842 (3) | 1.1587 (3) | 0.0831 (14) | |
| H38 | 0.4734 | 0.4636 | 1.1504 | 0.100* | |
| C39 | 0.5727 (3) | 0.5334 (3) | 1.2227 (2) | 0.0721 (12) | |
| H39 | 0.5361 | 0.5458 | 1.2580 | 0.086* | |
| C40 | 0.6627 (3) | 0.5638 (3) | 1.2342 (2) | 0.0699 (12) | |
| H40 | 0.6869 | 0.5988 | 1.2764 | 0.084* | |
| C41 | 0.7188 (3) | 0.5429 (2) | 1.18332 (19) | 0.0565 (9) | |
| H41 | 0.7815 | 0.5619 | 1.1930 | 0.068* | |
| C42 | 0.7121 (2) | 0.56941 (18) | 0.98220 (17) | 0.0383 (7) | |
| C43 | 0.6538 (3) | 0.6345 (2) | 0.9985 (2) | 0.0520 (8) | |
| H43 | 0.6357 | 0.6344 | 1.0453 | 0.062* | |
| C44 | 0.6223 (3) | 0.6995 (2) | 0.9458 (2) | 0.0659 (11) | |
| H44 | 0.5827 | 0.7424 | 0.9574 | 0.079* | |
| C45 | 0.6479 (3) | 0.7019 (3) | 0.8779 (2) | 0.0673 (11) | |
| H45 | 0.6269 | 0.7467 | 0.8434 | 0.081* | |
| C46 | 0.7056 (3) | 0.6376 (3) | 0.8596 (2) | 0.0594 (10) | |
| H46 | 0.7224 | 0.6381 | 0.8123 | 0.071* | |
| C47 | 0.7380 (2) | 0.5729 (2) | 0.91164 (18) | 0.0468 (8) | |
| H47 | 0.7780 | 0.5306 | 0.8996 | 0.056* |