x | y | z | Uiso*/Ueq | Occ. (<1) | |
Ho1 | 0.43036 (3) | 0.43328 (3) | 0.74931 (2) | 0.01641 (16) | |
Ho2 | 0.73944 (3) | 0.44550 (4) | 0.75148 (2) | 0.01864 (16) | |
Ho3 | 0.94596 (3) | 0.31502 (3) | 0.75250 (2) | 0.01782 (16) | |
Ho4 | 1.22082 (3) | 0.30713 (4) | 0.74454 (2) | 0.02020 (16) | |
O1W | 0.5958 (6) | 0.2081 (11) | 0.7441 (7) | 0.108 (5)* | |
O2W | 0.4125 (5) | 0.5883 (5) | 0.7439 (4) | 0.028 (2) | |
O3W | 0.7616 (5) | 0.6017 (6) | 0.7697 (4) | 0.039 (2) | |
O4W | 0.9089 (5) | 0.1577 (5) | 0.7388 (3) | 0.0251 (18) | |
O5W | 1.0839 (4) | 0.3895 (5) | 0.7479 (3) | 0.0263 (19)* | |
O6W | 1.2552 (6) | 0.1500 (7) | 0.7565 (4) | 0.046 (3) | |
O7W | 0.0661 (11) | 0.6098 (13) | 0.7506 (7) | 0.080 (5)* | 0.75 |
O1 | 0.5535 (5) | 0.4870 (6) | 0.8042 (3) | 0.0273 (19) | |
O2 | 0.6872 (5) | 0.4687 (6) | 0.8260 (4) | 0.030 (2) | |
O3 | 0.6279 (5) | 0.5218 (5) | 1.1807 (3) | 0.0226 (18) | |
O4 | 0.7584 (5) | 0.5611 (5) | 1.2030 (3) | 0.0265 (19) | |
O5 | 0.4886 (5) | 0.4701 (6) | 0.6805 (3) | 0.0274 (19) | |
O6 | 0.6189 (5) | 0.5100 (5) | 0.7000 (3) | 0.0251 (18) | |
O7 | 0.7555 (5) | 0.3124 (5) | 0.8006 (3) | 0.0257 (19) | |
O8 | 0.8854 (5) | 0.2691 (5) | 0.8246 (3) | 0.0224 (17) | |
O9 | 0.7805 (5) | 0.2343 (6) | 1.1724 (3) | 0.0272 (19) | |
O10 | 0.9123 (5) | 0.1926 (5) | 1.1948 (3) | 0.0271 (19) | |
O11 | 0.8714 (5) | 0.4522 (5) | 0.8033 (3) | 0.0221 (18) | |
O12 | 0.9998 (5) | 0.4138 (6) | 0.8254 (3) | 0.0263 (19) | |
O13 | 0.7983 (5) | 0.4924 (6) | 0.6817 (3) | 0.0286 (19) | |
O14 | 0.9277 (5) | 0.4469 (5) | 0.7005 (3) | 0.0255 (19) | |
O15 | 0.7017 (5) | 0.5512 (6) | 0.3068 (3) | 0.029 (2) | |
O16 | 0.8295 (5) | 0.5917 (6) | 0.3278 (3) | 0.0275 (19) | |
O17 | 1.0540 (4) | 0.2363 (5) | 0.8072 (3) | 0.0193 (17) | |
O18 | 1.1862 (5) | 0.2690 (6) | 0.8260 (3) | 0.0255 (19) | |
O19 | 1.1803 (5) | 0.1574 (6) | 1.1822 (3) | 0.0244 (18) | |
O20 | 1.3118 (5) | 0.1900 (5) | 1.2001 (3) | 0.0279 (19) | |
O21 | 0.9784 (4) | 0.2705 (6) | 0.6730 (3) | 0.0237 (18) | |
O22 | 1.1109 (4) | 0.2322 (5) | 0.6914 (3) | 0.0205 (17) | |
O23 | 0.8546 (5) | 0.2013 (5) | 0.2970 (3) | 0.029 (2) | |
O24 | 0.9861 (5) | 0.1763 (6) | 0.3129 (3) | 0.027 (2) | |
C1 | 0.6227 (6) | 0.4803 (8) | 0.8388 (5) | 0.018 (2) | |
C2 | 0.6267 (7) | 0.4936 (7) | 0.8990 (5) | 0.017 (2) | |
C3 | 0.6942 (6) | 0.4698 (7) | 0.9413 (5) | 0.017 (2) | |
H3 | 0.7390 | 0.4426 | 0.9321 | 0.020* | |
C4 | 0.6985 (6) | 0.4851 (8) | 0.9988 (5) | 0.018 (2) | |
C5 | 0.7657 (7) | 0.4613 (7) | 1.0441 (5) | 0.018 (2) | |
H5 | 0.8115 | 0.4337 | 1.0367 | 0.021* | |
C6 | 0.7666 (7) | 0.4770 (8) | 1.0988 (5) | 0.021 (3) | |
H6 | 0.8137 | 0.4634 | 1.1284 | 0.025* | |
C7 | 0.6966 (7) | 0.5137 (7) | 1.1106 (5) | 0.019 (2) | |
C8 | 0.6950 (7) | 0.5322 (8) | 1.1689 (5) | 0.023 (3) | |
C9 | 0.6303 (7) | 0.5372 (7) | 1.0675 (5) | 0.017 (2) | |
H9 | 0.5837 | 0.5621 | 1.0756 | 0.021* | |
C10 | 0.6301 (6) | 0.5250 (7) | 1.0112 (4) | 0.013 (2) | |
C11 | 0.5608 (7) | 0.5494 (7) | 0.9665 (5) | 0.019 (2) | |
H11 | 0.5152 | 0.5765 | 0.9746 | 0.023* | |
C12 | 0.5597 (6) | 0.5342 (7) | 0.9130 (5) | 0.016 (2) | |
H12 | 0.5131 | 0.5510 | 0.8839 | 0.019* | |
C13 | 0.5503 (6) | 0.4905 (7) | 0.6661 (5) | 0.017 (2) | |
C14 | 0.5434 (6) | 0.5002 (7) | 0.6056 (5) | 0.016 (2) | |
C15 | 0.6068 (6) | 0.5430 (7) | 0.5885 (4) | 0.017 (2) | |
H15 | 0.6541 | 0.5631 | 0.6158 | 0.020* | |
C16 | 0.5998 (6) | 0.5554 (7) | 0.5329 (5) | 0.017 (2) | |
H16 | 0.6416 | 0.5861 | 0.5222 | 0.020* | |
C17 | 0.5312 (6) | 0.5233 (7) | 0.4910 (5) | 0.017 (2) | |
C18 | 0.4772 (6) | 0.4677 (7) | 0.5661 (5) | 0.015 (2) | |
H18 | 0.4357 | 0.4382 | 0.5778 | 0.018* | |
C19 | 0.8176 (7) | 0.2826 (8) | 0.8349 (5) | 0.021 (3) | |
C20 | 0.8111 (7) | 0.2621 (7) | 0.8932 (5) | 0.019 (2) | |
C21 | 0.8757 (6) | 0.2863 (7) | 0.9394 (5) | 0.016 (2) | |
H21 | 0.9242 | 0.3103 | 0.9337 | 0.019* | |
C22 | 0.8690 (7) | 0.2752 (8) | 0.9943 (5) | 0.021 (3) | |
C23 | 0.9341 (7) | 0.2967 (8) | 1.0427 (5) | 0.020 (2) | |
H23 | 0.9828 | 0.3228 | 1.0387 | 0.024* | |
C24 | 0.9259 (7) | 0.2794 (7) | 1.0947 (4) | 0.018 (2) | |
H24 | 0.9704 | 0.2916 | 1.1264 | 0.021* | |
C25 | 0.8527 (7) | 0.2439 (8) | 1.1029 (5) | 0.024 (3) | |
C26 | 0.8468 (7) | 0.2230 (7) | 1.1597 (5) | 0.021 (3) | |
C27 | 0.7881 (6) | 0.2240 (7) | 1.0570 (5) | 0.019 (2) | |
H27 | 0.7388 | 0.2011 | 1.0621 | 0.023* | |
C28 | 0.7956 (7) | 0.2380 (7) | 1.0023 (5) | 0.018 (2) | |
C29 | 0.7310 (7) | 0.2155 (8) | 0.9532 (5) | 0.021 (3) | |
H29 | 0.6820 | 0.1906 | 0.9577 | 0.026* | |
C30 | 0.7375 (6) | 0.2283 (8) | 0.9012 (5) | 0.023 (3) | |
H30 | 0.6929 | 0.2148 | 0.8698 | 0.027* | |
C31 | 0.9407 (7) | 0.4500 (7) | 0.8369 (5) | 0.019 (2) | |
C32 | 0.9522 (7) | 0.4816 (7) | 0.8958 (5) | 0.018 (2) | |
C33 | 0.8895 (7) | 0.5255 (7) | 0.9109 (5) | 0.023 (3) | |
H33 | 0.8419 | 0.5425 | 0.8827 | 0.028* | |
C34 | 0.8955 (7) | 0.5444 (7) | 0.9651 (5) | 0.018 (2) | |
H34 | 0.8516 | 0.5726 | 0.9747 | 0.021* | |
C35 | 1.0323 (7) | 0.4782 (7) | 0.9923 (4) | 0.017 (2) | |
C36 | 1.0245 (7) | 0.4606 (8) | 0.9367 (5) | 0.021 (3) | |
H36 | 1.0684 | 0.4341 | 0.9261 | 0.025* | |
C37 | 0.8618 (7) | 0.4769 (7) | 0.6682 (4) | 0.017 (2) | |
C38 | 0.8630 (7) | 0.4925 (7) | 0.6092 (4) | 0.019 (2) | |
C39 | 0.9333 (7) | 0.5273 (7) | 0.5949 (5) | 0.021 (3) | |
H39 | 0.9816 | 0.5403 | 0.6236 | 0.026* | |
C40 | 0.9309 (6) | 0.5418 (7) | 0.5409 (4) | 0.016 (2) | |
H40 | 0.9775 | 0.5658 | 0.5325 | 0.019* | |
C41 | 0.8605 (6) | 0.5219 (7) | 0.4964 (4) | 0.015 (2) | |
C42 | 0.8534 (6) | 0.5405 (7) | 0.4398 (4) | 0.013 (2) | |
H42 | 0.8984 | 0.5668 | 0.4303 | 0.015* | |
C43 | 0.7835 (6) | 0.5220 (7) | 0.3975 (4) | 0.015 (2) | |
C44 | 0.7714 (7) | 0.5548 (8) | 0.3403 (5) | 0.021 (3) | |
C45 | 0.7181 (7) | 0.4779 (7) | 0.4120 (4) | 0.017 (2) | |
H45 | 0.6710 | 0.4612 | 0.3832 | 0.021* | |
C46 | 0.7218 (6) | 0.4594 (7) | 0.4660 (5) | 0.018 (2) | |
H46 | 0.6772 | 0.4307 | 0.4745 | 0.021* | |
C47 | 0.7923 (6) | 0.4830 (7) | 0.5103 (4) | 0.015 (2) | |
C48 | 0.7949 (7) | 0.4712 (7) | 0.5676 (5) | 0.018 (2) | |
H48 | 0.7485 | 0.4481 | 0.5768 | 0.021* | |
C49 | 1.1229 (6) | 0.2538 (7) | 0.8407 (5) | 0.017 (2) | |
C50 | 1.1273 (6) | 0.2519 (7) | 0.9011 (5) | 0.017 (2) | |
C51 | 1.1979 (6) | 0.2820 (7) | 0.9410 (4) | 0.013 (2) | |
H51 | 1.2405 | 0.3098 | 0.9294 | 0.016* | |
C52 | 1.2048 (6) | 0.2704 (7) | 0.9985 (4) | 0.014 (2) | |
C53 | 1.2777 (6) | 0.2962 (7) | 1.0406 (5) | 0.017 (2) | |
H53 | 1.3196 | 0.3276 | 1.0303 | 0.020* | |
C54 | 1.2864 (7) | 0.2755 (7) | 1.0951 (4) | 0.018 (2) | |
H54 | 1.3353 | 0.2908 | 1.1226 | 0.022* | |
C55 | 1.2227 (6) | 0.2308 (8) | 1.1113 (5) | 0.020 (2) | |
C56 | 1.2393 (7) | 0.1930 (7) | 1.1688 (4) | 0.017 (2) | |
C57 | 1.1509 (6) | 0.2115 (7) | 1.0724 (4) | 0.016 (2) | |
H57 | 1.1080 | 0.1843 | 1.0838 | 0.019* | |
C58 | 1.1396 (6) | 0.2314 (7) | 1.0155 (4) | 0.015 (2) | |
C59 | 1.0675 (6) | 0.2059 (7) | 0.9728 (5) | 0.018 (2) | |
H59 | 1.0224 | 0.1819 | 0.9832 | 0.021* | |
C60 | 1.0627 (6) | 0.2154 (7) | 0.9185 (5) | 0.017 (2) | |
H60 | 1.0147 | 0.1970 | 0.8912 | 0.020* | |
C61 | 1.0416 (7) | 0.2537 (7) | 0.6579 (4) | 0.020 (3) | |
C62 | 1.0362 (7) | 0.2519 (7) | 0.5969 (5) | 0.021 (3) | |
C63 | 1.1013 (6) | 0.2124 (7) | 0.5797 (5) | 0.016 (2) | |
H63 | 1.1487 | 0.1917 | 0.6067 | 0.019* | |
C64 | 1.0947 (7) | 0.2049 (7) | 0.5240 (5) | 0.023 (3) | |
H64 | 1.1384 | 0.1796 | 0.5125 | 0.027* | |
C65 | 1.0234 (6) | 0.2345 (7) | 0.4826 (4) | 0.017 (2) | |
C66 | 1.0120 (7) | 0.2199 (7) | 0.4252 (5) | 0.021 (3) | |
H66 | 1.0551 | 0.1945 | 0.4131 | 0.025* | |
C67 | 0.9396 (7) | 0.2414 (7) | 0.3858 (5) | 0.018 (2) | |
C68 | 0.9257 (7) | 0.2056 (8) | 0.3278 (5) | 0.023 (3) | |
C69 | 0.8791 (7) | 0.2877 (7) | 0.4044 (5) | 0.021 (2) | |
H69 | 0.8306 | 0.3070 | 0.3778 | 0.025* | |
C70 | 0.8896 (7) | 0.3041 (7) | 0.4580 (5) | 0.019 (2) | |
H70 | 0.8482 | 0.3351 | 0.4690 | 0.023* | |
C71 | 0.9601 (6) | 0.2772 (7) | 0.4996 (4) | 0.015 (2) | |
C72 | 0.9682 (6) | 0.2855 (7) | 0.5576 (5) | 0.016 (2) | |
H72 | 0.9266 | 0.3143 | 0.5698 | 0.019* |