| x | y | z | Uiso*/Ueq | ||
| Cl1 | 0.60861 (9) | −0.13528 (9) | 0.17373 (3) | 0.0923 (3) | |
| C3 | 0.7320 (3) | 0.0841 (3) | 0.23600 (8) | 0.0557 (6) | |
| C4 | 0.8425 (3) | 0.0853 (3) | 0.28119 (8) | 0.0578 (6) | |
| H4 | 0.9252 | 0.1479 | 0.2725 | 0.069* | |
| C2 | 0.7123 (3) | −0.0578 (3) | 0.22267 (9) | 0.0621 (7) | |
| C1 | 0.8084 (3) | −0.1478 (4) | 0.25291 (10) | 0.0681 (7) | |
| C5 | 0.8604 (3) | 0.1414 (3) | 0.37500 (8) | 0.0621 (6) | |
| H5 | 0.9630 | 0.1522 | 0.3650 | 0.074* | |
| C6 | 0.8125 (3) | 0.2733 (3) | 0.40633 (9) | 0.0702 (8) | |
| H6 | 0.7085 | 0.2604 | 0.4136 | 0.084* | |
| C7 | 0.8883 (4) | 0.2751 (4) | 0.46068 (10) | 0.0956 (9) | |
| H7A | 0.9919 | 0.2897 | 0.4554 | 0.115* | |
| H7B | 0.8517 | 0.3558 | 0.4815 | 0.115* | |
| C10 | 0.8414 (4) | 0.0021 (4) | 0.40651 (11) | 0.0960 (11) | |
| H10A | 0.8791 | −0.0780 | 0.3856 | 0.115* | |
| H10B | 0.7385 | −0.0149 | 0.4124 | 0.115* | |
| C11 | 0.8269 (4) | 0.4160 (4) | 0.37596 (11) | 0.0878 (10) | |
| H11 | 0.7799 | 0.4016 | 0.3412 | 0.105* | |
| C9 | 0.9194 (5) | 0.0065 (4) | 0.46042 (11) | 0.1115 (13) | |
| H9 | 1.0238 | 0.0194 | 0.4538 | 0.134* | |
| C8 | 0.8648 (6) | 0.1363 (5) | 0.49177 (11) | 0.1279 (14) | |
| H8A | 0.7619 | 0.1245 | 0.4993 | 0.153* | |
| H8B | 0.9160 | 0.1419 | 0.5257 | 0.153* | |
| C13 | 0.7463 (5) | 0.5387 (4) | 0.40314 (16) | 0.1393 (16) | |
| H13A | 0.7508 | 0.6236 | 0.3811 | 0.209* | |
| H13B | 0.7906 | 0.5586 | 0.4371 | 0.209* | |
| H13C | 0.6465 | 0.5117 | 0.4084 | 0.209* | |
| C14 | 0.9795 (6) | 0.4590 (5) | 0.36473 (16) | 0.1399 (16) | |
| H14A | 1.0262 | 0.4871 | 0.3975 | 0.210* | |
| H14B | 0.9802 | 0.5388 | 0.3402 | 0.210* | |
| H14C | 1.0308 | 0.3788 | 0.3493 | 0.210* | |
| C18 | 0.7583 (3) | 0.4266 (3) | 0.17613 (10) | 0.0709 (7) | |
| H18A | 0.8318 | 0.3755 | 0.1557 | 0.085* | |
| H18B | 0.7946 | 0.5232 | 0.1833 | 0.085* | |
| C19 | 0.7345 (3) | 0.3499 (3) | 0.22804 (9) | 0.0711 (7) | |
| H19A | 0.8266 | 0.3401 | 0.2467 | 0.085* | |
| H19B | 0.6696 | 0.4065 | 0.2504 | 0.085* | |
| C16 | 0.5572 (3) | 0.2862 (3) | 0.13592 (10) | 0.0750 (8) | |
| H16A | 0.4646 | 0.2930 | 0.1174 | 0.090* | |
| H16B | 0.6226 | 0.2290 | 0.1140 | 0.090* | |
| C15 | 0.5354 (3) | 0.2122 (3) | 0.18891 (9) | 0.0691 (7) | |
| H15A | 0.4628 | 0.2643 | 0.2095 | 0.083* | |
| H15B | 0.4996 | 0.1149 | 0.1830 | 0.083* | |
| C17 | 0.6204 (3) | 0.4374 (3) | 0.14313 (10) | 0.0755 (8) | |
| H17 | 0.5498 | 0.4957 | 0.1631 | 0.091* | |
| C20 | 0.6467 (4) | 0.5099 (4) | 0.08935 (13) | 0.1153 (13) | |
| H20A | 0.5553 | 0.5251 | 0.0716 | 0.173* | |
| H20B | 0.7073 | 0.4490 | 0.0676 | 0.173* | |
| H20C | 0.6941 | 0.6012 | 0.0948 | 0.173* | |
| N1 | 0.6712 (2) | 0.2061 (3) | 0.21914 (8) | 0.0635 (6) | |
| O3 | 0.77190 (15) | 0.13329 (19) | 0.32666 (5) | 0.0606 (4) | |
| O1 | 0.88796 (18) | −0.0624 (2) | 0.28665 (6) | 0.0692 (5) | |
| O2 | 0.8292 (2) | −0.2765 (3) | 0.25154 (9) | 0.0958 (7) | |
| C12 | 0.8980 (9) | −0.1363 (5) | 0.49012 (16) | 0.193 (2) | |
| H12A | 0.7961 | −0.1514 | 0.4966 | 0.290* | |
| H12B | 0.9489 | −0.1329 | 0.5237 | 0.290* | |
| H12C | 0.9355 | −0.2142 | 0.4688 | 0.290* |