| x | y | z | Uiso*/Ueq | ||
| Co1 | 0.77328 (2) | 0.36737 (2) | 0.79003 (2) | 0.01802 (8) | |
| N1 | 0.89733 (9) | 0.40269 (14) | 0.84966 (9) | 0.0228 (3) | |
| C1 | 0.97734 (11) | 0.42519 (15) | 0.87028 (9) | 0.0203 (3) | |
| S1 | 1.08865 (3) | 0.45439 (4) | 0.89675 (3) | 0.02797 (10) | |
| N2 | 0.72639 (9) | 0.17383 (14) | 0.78687 (9) | 0.0249 (3) | |
| C2 | 0.69467 (10) | 0.06052 (16) | 0.79023 (10) | 0.0225 (3) | |
| S2 | 0.64780 (3) | −0.09564 (4) | 0.79675 (3) | 0.02997 (10) | |
| N11 | 0.67807 (8) | 0.48667 (13) | 0.85774 (8) | 0.0203 (2) | |
| C11 | 0.69896 (10) | 0.53200 (16) | 0.94415 (10) | 0.0213 (3) | |
| H11 | 0.759338 | 0.506648 | 0.970392 | 0.026* | |
| C12 | 0.63811 (11) | 0.61250 (16) | 0.99628 (10) | 0.0218 (3) | |
| H12 | 0.656100 | 0.639410 | 1.057333 | 0.026* | |
| C13 | 0.54861 (10) | 0.65531 (15) | 0.95897 (10) | 0.0199 (3) | |
| C14 | 0.52571 (10) | 0.60389 (16) | 0.86934 (10) | 0.0222 (3) | |
| H14 | 0.465517 | 0.625731 | 0.841373 | 0.027* | |
| C15 | 0.59106 (10) | 0.52243 (16) | 0.82332 (10) | 0.0213 (3) | |
| H15 | 0.573977 | 0.489080 | 0.763427 | 0.026* | |
| N12 | 0.48862 (9) | 0.74021 (14) | 1.00607 (9) | 0.0241 (3) | |
| C16 | 0.51936 (12) | 0.80309 (19) | 1.09350 (12) | 0.0303 (3) | |
| H16A | 0.577275 | 0.859533 | 1.083572 | 0.045* | |
| H16B | 0.533416 | 0.728603 | 1.138480 | 0.045* | |
| H16C | 0.468041 | 0.863388 | 1.117198 | 0.045* | |
| C17 | 0.40047 (11) | 0.79162 (19) | 0.96272 (12) | 0.0309 (3) | |
| H17A | 0.360713 | 0.711636 | 0.943368 | 0.046* | |
| H17B | 0.416451 | 0.848679 | 0.908512 | 0.046* | |
| H17C | 0.364953 | 0.849121 | 1.007120 | 0.046* | |
| N21 | 0.78919 (8) | 0.42769 (13) | 0.65835 (8) | 0.0189 (2) | |
| C21 | 0.82983 (10) | 0.33442 (16) | 0.59926 (10) | 0.0196 (3) | |
| H21 | 0.834119 | 0.238949 | 0.618167 | 0.024* | |
| C22 | 0.86504 (11) | 0.36954 (15) | 0.51404 (10) | 0.0209 (3) | |
| H22 | 0.891632 | 0.299061 | 0.475335 | 0.025* | |
| C23 | 0.86172 (10) | 0.51100 (16) | 0.48379 (9) | 0.0200 (3) | |
| C24 | 0.81437 (11) | 0.60652 (16) | 0.54359 (11) | 0.0227 (3) | |
| H24 | 0.805027 | 0.701424 | 0.525107 | 0.027* | |
| C25 | 0.78214 (10) | 0.56180 (15) | 0.62799 (10) | 0.0211 (3) | |
| H25 | 0.753116 | 0.629049 | 0.667518 | 0.025* | |
| N22 | 0.90343 (9) | 0.55389 (14) | 0.40487 (8) | 0.0231 (3) | |
| C26 | 0.95644 (11) | 0.45537 (17) | 0.34714 (10) | 0.0248 (3) | |
| H26A | 0.911620 | 0.406459 | 0.305536 | 0.037* | |
| H26B | 0.989513 | 0.386597 | 0.386600 | 0.037* | |
| H26C | 1.003783 | 0.506881 | 0.310500 | 0.037* | |
| C27 | 0.89616 (12) | 0.69988 (18) | 0.37410 (11) | 0.0290 (3) | |
| H27A | 0.927850 | 0.761294 | 0.419469 | 0.043* | |
| H27B | 0.828308 | 0.726211 | 0.368232 | 0.043* | |
| H27C | 0.927463 | 0.710043 | 0.313971 | 0.043* |