| x | y | z | Uiso*/Ueq | ||
| C1 | 0.68127 (13) | 0.26772 (14) | 0.01098 (8) | 0.0221 (4) | |
| C2 | 0.68620 (13) | 0.33626 (15) | −0.04462 (8) | 0.0246 (4) | |
| C3 | 0.69022 (13) | 0.39139 (14) | −0.09095 (8) | 0.0238 (4) | |
| C4 | 0.69597 (14) | 0.45734 (15) | −0.14694 (8) | 0.0255 (4) | |
| H2 | 0.639622 | 0.453885 | −0.177878 | 0.031* | |
| C5 | 0.74656 (15) | 0.56342 (15) | −0.14185 (9) | 0.0314 (4) | |
| H3 | 0.720164 | 0.623037 | −0.168012 | 0.038* | |
| H4 | 0.774340 | 0.584306 | −0.099389 | 0.038* | |
| C6 | 0.79318 (16) | 0.47400 (17) | −0.17614 (10) | 0.0357 (5) | |
| H5 | 0.849734 | 0.439518 | −0.154864 | 0.043* | |
| H6 | 0.795549 | 0.478255 | −0.223499 | 0.043* | |
| C7 | 0.84593 (13) | 0.30851 (14) | 0.03345 (8) | 0.0216 (4) | |
| H7 | 0.829147 | 0.375167 | 0.009358 | 0.026* | |
| C8 | 0.90582 (13) | 0.33917 (15) | 0.09268 (8) | 0.0242 (4) | |
| H8 | 0.923234 | 0.274419 | 0.117521 | 0.029* | |
| H9 | 0.867750 | 0.386219 | 0.120380 | 0.029* | |
| C9 | 0.99708 (14) | 0.39662 (17) | 0.07312 (9) | 0.0311 (4) | |
| H11 | 0.979370 | 0.464254 | 0.051400 | 0.037* | |
| H10 | 1.036606 | 0.414083 | 0.112028 | 0.037* | |
| C10 | 1.05599 (15) | 0.3288 (2) | 0.02837 (10) | 0.0386 (5) | |
| H13 | 1.111608 | 0.370733 | 0.013820 | 0.046* | |
| H12 | 1.081342 | 0.266023 | 0.052129 | 0.046* | |
| C11 | 0.99668 (15) | 0.29143 (18) | −0.02980 (9) | 0.0344 (5) | |
| H15 | 1.035268 | 0.240872 | −0.054871 | 0.041* | |
| H14 | 0.980910 | 0.353300 | −0.057618 | 0.041* | |
| C12 | 0.90331 (14) | 0.23711 (15) | −0.01041 (8) | 0.0275 (4) | |
| H17 | 0.863810 | 0.220094 | −0.049399 | 0.033* | |
| H16 | 0.918831 | 0.169466 | 0.012003 | 0.033* | |
| C13 | 0.50831 (13) | 0.24230 (15) | −0.01777 (8) | 0.0251 (4) | |
| H18 | 0.525235 | 0.259981 | −0.062842 | 0.030* | |
| C14 | 0.44241 (14) | 0.14592 (16) | −0.01981 (9) | 0.0293 (4) | |
| H19 | 0.427183 | 0.124519 | 0.024470 | 0.035* | |
| H20 | 0.475377 | 0.085598 | −0.040437 | 0.035* | |
| C15 | 0.34929 (14) | 0.17201 (16) | −0.05751 (9) | 0.0303 (4) | |
| H22 | 0.364137 | 0.184913 | −0.103020 | 0.036* | |
| H21 | 0.305130 | 0.110251 | −0.055881 | 0.036* | |
| C16 | 0.29970 (14) | 0.26938 (18) | −0.03075 (9) | 0.0345 (5) | |
| H24 | 0.242165 | 0.286411 | −0.058018 | 0.041* | |
| H23 | 0.277878 | 0.253451 | 0.013014 | 0.041* | |
| C17 | 0.36628 (16) | 0.36497 (17) | −0.02816 (10) | 0.0369 (5) | |
| H25 | 0.333240 | 0.425682 | −0.007993 | 0.044* | |
| H26 | 0.382614 | 0.386012 | −0.072302 | 0.044* | |
| C18 | 0.45860 (15) | 0.33863 (16) | 0.01048 (10) | 0.0328 (4) | |
| H27 | 0.502652 | 0.400597 | 0.010098 | 0.039* | |
| H28 | 0.442784 | 0.323783 | 0.055614 | 0.039* | |
| C19 | 0.84880 (13) | 0.27434 (14) | 0.25053 (8) | 0.0213 (4) | |
| C20 | 0.85597 (13) | 0.34902 (14) | 0.30319 (8) | 0.0236 (4) | |
| C21 | 0.85812 (14) | 0.41499 (15) | 0.34448 (8) | 0.0259 (4) | |
| C22 | 0.85834 (17) | 0.49612 (17) | 0.39270 (9) | 0.0364 (5) | |
| H30 | 0.922987 | 0.522900 | 0.407681 | 0.044* | |
| C23 | 0.7774 (2) | 0.57704 (18) | 0.39069 (11) | 0.0444 (6) | |
| H31 | 0.793351 | 0.651330 | 0.402858 | 0.053* | |
| H32 | 0.727111 | 0.569752 | 0.356306 | 0.053* | |
| C24 | 0.7808 (2) | 0.4955 (2) | 0.44195 (11) | 0.0510 (7) | |
| H34 | 0.732534 | 0.437550 | 0.439489 | 0.061* | |
| H33 | 0.798758 | 0.519109 | 0.486029 | 0.061* | |
| C25 | 0.68956 (13) | 0.33810 (15) | 0.22933 (8) | 0.0235 (4) | |
| H35 | 0.715959 | 0.403773 | 0.250527 | 0.028* | |
| C26 | 0.63157 (14) | 0.37183 (15) | 0.16962 (8) | 0.0255 (4) | |
| H37 | 0.607557 | 0.307863 | 0.146445 | 0.031* | |
| H36 | 0.673432 | 0.412041 | 0.140594 | 0.031* | |
| C27 | 0.54659 (15) | 0.44134 (17) | 0.18814 (9) | 0.0336 (5) | |
| H38 | 0.570996 | 0.508103 | 0.207974 | 0.040* | |
| H39 | 0.508123 | 0.460339 | 0.149046 | 0.040* | |
| C28 | 0.48268 (16) | 0.3839 (2) | 0.23505 (10) | 0.0408 (5) | |
| H40 | 0.429548 | 0.431574 | 0.247395 | 0.049* | |
| H41 | 0.454034 | 0.320153 | 0.214098 | 0.049* | |
| C29 | 0.54070 (16) | 0.3506 (2) | 0.29479 (10) | 0.0420 (6) | |
| H43 | 0.498800 | 0.310458 | 0.323824 | 0.050* | |
| H42 | 0.564340 | 0.414812 | 0.317882 | 0.050* | |
| C30 | 0.62621 (14) | 0.28122 (17) | 0.27699 (9) | 0.0310 (4) | |
| H44 | 0.664916 | 0.263746 | 0.316245 | 0.037* | |
| H45 | 0.602324 | 0.213672 | 0.257887 | 0.037* | |
| C31 | 1.01589 (13) | 0.21371 (14) | 0.28045 (8) | 0.0223 (4) | |
| H46 | 1.000389 | 0.228954 | 0.326094 | 0.027* | |
| C32 | 1.08503 (14) | 0.29842 (16) | 0.25785 (9) | 0.0296 (4) | |
| H47 | 1.055450 | 0.369628 | 0.262519 | 0.036* | |
| H48 | 1.097814 | 0.287215 | 0.211865 | 0.036* | |
| C33 | 1.17997 (15) | 0.29393 (16) | 0.29703 (10) | 0.0319 (4) | |
| H50 | 1.224839 | 0.348128 | 0.280692 | 0.038* | |
| H49 | 1.167746 | 0.310826 | 0.342464 | 0.038* | |
| C34 | 1.22609 (14) | 0.18423 (17) | 0.29290 (10) | 0.0323 (4) | |
| H52 | 1.244067 | 0.170104 | 0.248086 | 0.039* | |
| H51 | 1.285534 | 0.182371 | 0.320300 | 0.039* | |
| C35 | 1.15711 (15) | 0.09852 (16) | 0.31466 (10) | 0.0311 (4) | |
| H53 | 1.145601 | 0.107716 | 0.360982 | 0.037* | |
| H54 | 1.186802 | 0.027682 | 0.308657 | 0.037* | |
| C36 | 1.06089 (14) | 0.10306 (15) | 0.27715 (9) | 0.0289 (4) | |
| H56 | 1.071126 | 0.084213 | 0.231730 | 0.035* | |
| H55 | 1.016155 | 0.050150 | 0.295016 | 0.035* | |
| N1 | 0.75490 (11) | 0.25596 (12) | 0.05117 (7) | 0.0213 (3) | |
| N2 | 0.59761 (11) | 0.21671 (13) | 0.01815 (7) | 0.0262 (3) | |
| H1 | 0.5925 (16) | 0.1765 (16) | 0.0506 (9) | 0.031* | |
| N3 | 0.77203 (11) | 0.26909 (11) | 0.21253 (7) | 0.0211 (3) | |
| N4 | 0.92585 (11) | 0.21171 (13) | 0.24215 (7) | 0.0232 (3) | |
| H29 | 0.9211 (16) | 0.1646 (15) | 0.2125 (9) | 0.028* | |
| Co | 0.75507 (2) | 0.17118 (2) | 0.13474 (2) | 0.02071 (7) | |
| Cl1 | 0.87506 (4) | 0.04756 (3) | 0.12921 (2) | 0.02899 (11) | |
| Cl2 | 0.61692 (4) | 0.07705 (4) | 0.14621 (2) | 0.03201 (11) |