| x | y | z | Uiso*/Ueq | ||
| Co1 | 0.41746 (2) | 0.303450 (12) | 0.765205 (17) | 0.01882 (9) | |
| C1 | 0.47891 (17) | 0.39649 (9) | 0.86413 (13) | 0.0235 (5) | |
| C2 | 0.44331 (18) | 0.43899 (10) | 0.91286 (14) | 0.0276 (6) | |
| H2 | 0.4767 | 0.4632 | 0.9429 | 0.033* | |
| C3 | 0.35298 (19) | 0.43709 (10) | 0.90664 (14) | 0.0294 (6) | |
| H3 | 0.3121 | 0.4605 | 0.9306 | 0.035* | |
| C4 | 0.33076 (17) | 0.39238 (9) | 0.85634 (13) | 0.0230 (5) | |
| C5 | 0.24276 (17) | 0.37482 (10) | 0.84014 (13) | 0.0253 (5) | |
| C6 | 0.22553 (17) | 0.32218 (10) | 0.80872 (13) | 0.0244 (5) | |
| C7 | 0.13941 (18) | 0.29475 (11) | 0.80660 (14) | 0.0299 (6) | |
| H7 | 0.0839 | 0.3110 | 0.8179 | 0.036* | |
| C8 | 0.15321 (18) | 0.24125 (11) | 0.78530 (14) | 0.0293 (6) | |
| H8 | 0.1098 | 0.2129 | 0.7820 | 0.035* | |
| C9 | 0.24770 (17) | 0.23612 (10) | 0.76861 (13) | 0.0238 (5) | |
| C10 | 0.28527 (17) | 0.19042 (10) | 0.73197 (13) | 0.0241 (5) | |
| C11 | 0.36628 (17) | 0.19416 (9) | 0.69492 (13) | 0.0224 (5) | |
| C12 | 0.39758 (18) | 0.15473 (10) | 0.64005 (14) | 0.0278 (6) | |
| H12 | 0.3709 | 0.1204 | 0.6282 | 0.033* | |
| C13 | 0.47214 (18) | 0.17655 (10) | 0.60926 (14) | 0.0270 (6) | |
| H13 | 0.5048 | 0.1612 | 0.5702 | 0.032* | |
| C14 | 0.49231 (17) | 0.22821 (9) | 0.64795 (13) | 0.0223 (5) | |
| C15 | 0.57212 (17) | 0.25833 (10) | 0.64124 (13) | 0.0235 (5) | |
| C16 | 0.59676 (17) | 0.29995 (9) | 0.69188 (13) | 0.0223 (5) | |
| C17 | 0.68682 (17) | 0.32199 (10) | 0.69911 (14) | 0.0264 (5) | |
| H17 | 0.7355 | 0.3143 | 0.6682 | 0.032* | |
| C18 | 0.68778 (17) | 0.35588 (10) | 0.75877 (13) | 0.0264 (5) | |
| H18 | 0.7376 | 0.3752 | 0.7777 | 0.032* | |
| C19 | 0.59776 (16) | 0.35666 (9) | 0.78786 (13) | 0.0225 (5) | |
| C20 | 0.56930 (17) | 0.39076 (10) | 0.84542 (13) | 0.0238 (5) | |
| C21 | 0.16630 (17) | 0.41203 (10) | 0.86122 (14) | 0.0281 (6) | |
| C22 | 0.10054 (19) | 0.39637 (13) | 0.91157 (16) | 0.0397 (7) | |
| H22 | 0.1044 | 0.3617 | 0.9353 | 0.048* | |
| C23 | 0.0292 (2) | 0.43226 (16) | 0.92653 (19) | 0.0533 (9) | |
| H23 | −0.0150 | 0.4214 | 0.9601 | 0.064* | |
| C24 | 0.0229 (2) | 0.48400 (15) | 0.8922 (2) | 0.0578 (10) | |
| H24 | −0.0255 | 0.5078 | 0.9024 | 0.069* | |
| C25 | 0.0885 (2) | 0.50028 (13) | 0.84275 (19) | 0.0481 (8) | |
| H25 | 0.0849 | 0.5353 | 0.8198 | 0.058* | |
| C26 | 0.15956 (19) | 0.46445 (11) | 0.82740 (16) | 0.0346 (6) | |
| H26 | 0.2037 | 0.4756 | 0.7939 | 0.042* | |
| C27 | 0.23115 (17) | 0.13731 (10) | 0.72881 (14) | 0.0249 (5) | |
| C28 | 0.22305 (19) | 0.10503 (11) | 0.79248 (15) | 0.0319 (6) | |
| H28 | 0.2524 | 0.1162 | 0.8358 | 0.038* | |
| C29 | 0.17119 (19) | 0.05600 (11) | 0.79182 (16) | 0.0360 (6) | |
| H29 | 0.1659 | 0.0346 | 0.8348 | 0.043* | |
| C30 | 0.12785 (19) | 0.03908 (11) | 0.72810 (16) | 0.0372 (7) | |
| H30 | 0.0932 | 0.0064 | 0.7277 | 0.045* | |
| C31 | 0.1362 (2) | 0.07110 (12) | 0.66462 (17) | 0.0407 (7) | |
| H31 | 0.1074 | 0.0597 | 0.6212 | 0.049* | |
| C32 | 0.1868 (2) | 0.11986 (11) | 0.66523 (15) | 0.0353 (6) | |
| H32 | 0.1911 | 0.1413 | 0.6223 | 0.042* | |
| C33 | 0.63888 (17) | 0.24296 (10) | 0.58356 (13) | 0.0254 (5) | |
| C34 | 0.68263 (19) | 0.19139 (11) | 0.58344 (14) | 0.0332 (6) | |
| H34 | 0.6677 | 0.1645 | 0.6188 | 0.040* | |
| C35 | 0.7481 (2) | 0.17922 (13) | 0.53169 (16) | 0.0416 (7) | |
| H35 | 0.7769 | 0.1444 | 0.5324 | 0.050* | |
| C36 | 0.7708 (2) | 0.21855 (14) | 0.47908 (16) | 0.0420 (7) | |
| H36 | 0.8150 | 0.2104 | 0.4442 | 0.050* | |
| C37 | 0.7283 (2) | 0.26982 (14) | 0.47815 (15) | 0.0417 (7) | |
| H37 | 0.7439 | 0.2965 | 0.4427 | 0.050* | |
| C38 | 0.66182 (18) | 0.28206 (11) | 0.52997 (14) | 0.0306 (6) | |
| H38 | 0.6326 | 0.3168 | 0.5286 | 0.037* | |
| C39 | 0.63795 (17) | 0.42845 (11) | 0.88148 (14) | 0.0284 (6) | |
| C40 | 0.6803 (2) | 0.41314 (13) | 0.94660 (16) | 0.0444 (7) | |
| H40 | 0.6640 | 0.3799 | 0.9703 | 0.053* | |
| C41 | 0.7472 (2) | 0.44727 (16) | 0.9770 (2) | 0.0573 (10) | |
| H41 | 0.7760 | 0.4363 | 1.0206 | 0.069* | |
| C42 | 0.7712 (2) | 0.49646 (18) | 0.9438 (2) | 0.0615 (11) | |
| H42 | 0.8163 | 0.5190 | 0.9644 | 0.074* | |
| C43 | 0.7286 (3) | 0.51238 (17) | 0.8804 (2) | 0.0758 (13) | |
| H43 | 0.7441 | 0.5462 | 0.8578 | 0.091* | |
| C44 | 0.6618 (3) | 0.47817 (14) | 0.84890 (19) | 0.0600 (10) | |
| H44 | 0.6333 | 0.4894 | 0.8053 | 0.072* | |
| C45 | 0.4371 (2) | 0.21365 (13) | 0.87625 (18) | 0.0491 (8) | |
| C46 | 0.38075 (19) | 0.39021 (11) | 0.64692 (15) | 0.0335 (6) | |
| C47 | 0.3658 (2) | 0.27299 (13) | 0.4394 (2) | 0.0548 (9) | |
| H47A | 0.3628 | 0.2686 | 0.3860 | 0.066* | |
| H47B | 0.3846 | 0.2371 | 0.4603 | 0.066* | |
| C48 | 0.4367 (2) | 0.31679 (14) | 0.4579 (2) | 0.0562 (9) | |
| H48A | 0.4383 | 0.3232 | 0.5110 | 0.067* | |
| H48B | 0.4959 | 0.3035 | 0.4427 | 0.067* | |
| C49 | 0.4834 (2) | 0.40924 (16) | 0.4333 (2) | 0.0605 (10) | |
| H49A | 0.5414 | 0.3954 | 0.4163 | 0.073* | |
| H49B | 0.4884 | 0.4170 | 0.4860 | 0.073* | |
| C50 | 0.4594 (2) | 0.46173 (16) | 0.3930 (2) | 0.0612 (10) | |
| H50A | 0.5095 | 0.4881 | 0.3954 | 0.073* | |
| H50B | 0.4473 | 0.4532 | 0.3413 | 0.073* | |
| C51 | 0.3611 (2) | 0.53924 (13) | 0.39513 (19) | 0.0509 (8) | |
| H51A | 0.3442 | 0.5353 | 0.3434 | 0.061* | |
| H51B | 0.4135 | 0.5638 | 0.3983 | 0.061* | |
| C52 | 0.2841 (2) | 0.56410 (13) | 0.43784 (19) | 0.0514 (9) | |
| H52A | 0.3003 | 0.5646 | 0.4900 | 0.062* | |
| H52B | 0.2757 | 0.6029 | 0.4222 | 0.062* | |
| C53 | 0.1342 (3) | 0.55264 (13) | 0.4859 (2) | 0.0576 (9) | |
| H53A | 0.0732 | 0.5432 | 0.4699 | 0.069* | |
| H53B | 0.1378 | 0.5933 | 0.4906 | 0.069* | |
| C54 | 0.1513 (3) | 0.52678 (15) | 0.5594 (2) | 0.0592 (10) | |
| H54A | 0.2147 | 0.5311 | 0.5726 | 0.071* | |
| H54B | 0.1153 | 0.5457 | 0.5966 | 0.071* | |
| C55 | 0.1432 (3) | 0.44287 (19) | 0.62748 (18) | 0.0674 (11) | |
| H55A | 0.1043 | 0.4601 | 0.6642 | 0.081* | |
| H55B | 0.2056 | 0.4482 | 0.6430 | 0.081* | |
| C56 | 0.1229 (3) | 0.38185 (19) | 0.6216 (2) | 0.0713 (12) | |
| H56A | 0.1225 | 0.3651 | 0.6706 | 0.086* | |
| H56B | 0.0636 | 0.3765 | 0.5994 | 0.086* | |
| C57 | 0.1897 (3) | 0.29637 (16) | 0.5833 (2) | 0.0693 (11) | |
| H57A | 0.1350 | 0.2812 | 0.5610 | 0.083* | |
| H57B | 0.1908 | 0.2856 | 0.6351 | 0.083* | |
| C58 | 0.2706 (3) | 0.27272 (14) | 0.54518 (19) | 0.0585 (10) | |
| H58A | 0.3246 | 0.2867 | 0.5698 | 0.070* | |
| H58B | 0.2699 | 0.2320 | 0.5506 | 0.070* | |
| C59 | 0.2074 (2) | 0.25531 (12) | 0.4243 (2) | 0.0550 (9) | |
| H59A | 0.1514 | 0.2554 | 0.4520 | 0.066* | |
| H59B | 0.2269 | 0.2164 | 0.4194 | 0.066* | |
| C60 | 0.1894 (2) | 0.27852 (12) | 0.34906 (18) | 0.0494 (8) | |
| H60A | 0.2447 | 0.2786 | 0.3204 | 0.059* | |
| H60B | 0.1453 | 0.2552 | 0.3235 | 0.059* | |
| C61 | 0.1234 (3) | 0.35410 (14) | 0.28719 (18) | 0.0569 (9) | |
| H61A | 0.0830 | 0.3265 | 0.2652 | 0.068* | |
| H61B | 0.1737 | 0.3599 | 0.2537 | 0.068* | |
| C62 | 0.0750 (3) | 0.40724 (14) | 0.2980 (2) | 0.0630 (11) | |
| H62A | 0.0468 | 0.4188 | 0.2517 | 0.076* | |
| H62B | 0.0279 | 0.4022 | 0.3346 | 0.076* | |
| C63 | 0.0916 (2) | 0.50148 (13) | 0.3325 (2) | 0.0552 (9) | |
| H63A | 0.0459 | 0.4977 | 0.3706 | 0.066* | |
| H63B | 0.0619 | 0.5128 | 0.2868 | 0.066* | |
| C64 | 0.1597 (2) | 0.54490 (13) | 0.35509 (19) | 0.0535 (9) | |
| H64A | 0.2082 | 0.5455 | 0.3191 | 0.064* | |
| H64B | 0.1311 | 0.5817 | 0.3548 | 0.064* | |
| N1 | 0.40830 (13) | 0.36760 (8) | 0.83187 (10) | 0.0214 (4) | |
| N4 | 0.54411 (13) | 0.32126 (8) | 0.74713 (10) | 0.0212 (4) | |
| N3 | 0.42573 (13) | 0.23860 (8) | 0.69859 (10) | 0.0210 (4) | |
| N2 | 0.29024 (14) | 0.28625 (8) | 0.78308 (11) | 0.0227 (4) | |
| N5 | 0.45202 (15) | 0.25569 (8) | 0.84641 (11) | 0.0264 (5) | |
| N6 | 0.38396 (15) | 0.35109 (8) | 0.68460 (11) | 0.0274 (5) | |
| N7 | 0.27608 (18) | 0.28639 (10) | 0.46648 (14) | 0.0430 (6) | |
| N8 | 0.19817 (17) | 0.53412 (9) | 0.42903 (14) | 0.0410 (6) | |
| O5 | 0.12856 (15) | 0.46853 (9) | 0.55713 (11) | 0.0465 (5) | |
| O6 | 0.18960 (15) | 0.35528 (9) | 0.57740 (11) | 0.0495 (6) | |
| O7 | 0.13645 (15) | 0.44939 (8) | 0.32216 (12) | 0.0486 (6) | |
| O8 | 0.15602 (14) | 0.33395 (8) | 0.35576 (10) | 0.0404 (5) | |
| O3 | 0.38214 (14) | 0.48576 (9) | 0.42561 (12) | 0.0486 (5) | |
| O4 | 0.41566 (14) | 0.36779 (9) | 0.42072 (13) | 0.0508 (6) | |
| O1 | 0.4232 (2) | 0.17042 (12) | 0.9080 (2) | 0.1138 (14) | |
| O2 | 0.3746 (2) | 0.42972 (10) | 0.60550 (16) | 0.0767 (8) | |
| K1 | 0.24151 (4) | 0.41042 (2) | 0.45285 (3) | 0.03328 (15) |