| x | y | z | Uiso*/Ueq | ||
| N1E | 0.0951 (2) | 0.6583 (4) | 0.01485 (10) | 0.0507 (13) | |
| C1E | 0.1321 (3) | 0.7651 (5) | 0.03852 (14) | 0.0500 (19) | |
| C2E | 0.2221 (3) | 0.8086 (6) | 0.03352 (15) | 0.0610 (19) | |
| C3E | 0.2737 (3) | 0.7498 (6) | 0.00536 (15) | 0.0580 (18) | |
| C4E | 0.2331 (3) | 0.6421 (5) | −0.01785 (14) | 0.0553 (16) | |
| C5E | 0.1438 (3) | 0.5961 (5) | −0.01280 (13) | 0.0497 (16) | |
| C6E | 0.0701 (3) | 0.8265 (6) | 0.06769 (13) | 0.0703 (19) | |
| C7E | 0.3732 (3) | 0.7980 (6) | 0.00030 (18) | 0.089 (3) | |
| C8E | 0.0923 (3) | 0.4817 (6) | −0.03699 (16) | 0.071 (2) | |
| N1F | −0.1353 (2) | 0.8367 (4) | 0.22390 (10) | 0.0447 (13) | |
| C1F | −0.0849 (3) | 0.8986 (5) | 0.25124 (13) | 0.0483 (16) | |
| C2F | 0.0058 (3) | 0.8497 (5) | 0.25489 (13) | 0.0560 (17) | |
| C3F | 0.0433 (3) | 0.7401 (6) | 0.23086 (16) | 0.0597 (19) | |
| C4F | −0.0131 (3) | 0.6816 (5) | 0.20373 (14) | 0.0567 (19) | |
| C5F | −0.1040 (3) | 0.7304 (5) | 0.20001 (15) | 0.0487 (19) | |
| C6F | −0.1295 (3) | 1.0153 (6) | 0.27559 (17) | 0.072 (2) | |
| C7F | 0.1435 (3) | 0.6847 (7) | 0.23554 (19) | 0.096 (3) | |
| C8F | −0.1693 (3) | 0.6715 (6) | 0.17190 (15) | 0.073 (2) | |
| O1A | 0.3337 (3) | 0.8459 (7) | 0.82422 (15) | 0.140 (3) | |
| O2A | 0.4000 (3) | 1.0348 (7) | 0.85151 (18) | 0.154 (3) | |
| O3A | 0.0552 (2) | 1.0121 (4) | 0.98158 (12) | 0.0765 (15) | |
| O4A | −0.01771 (19) | 0.8303 (4) | 0.94775 (9) | 0.0700 (11) | |
| N1A | 0.3371 (4) | 0.9421 (8) | 0.84779 (16) | 0.098 (3) | |
| C1A | 0.1158 (3) | 0.8436 (6) | 0.89404 (15) | 0.064 (2) | |
| C2A | 0.1873 (3) | 0.8444 (6) | 0.86886 (14) | 0.0713 (19) | |
| C3A | 0.2605 (3) | 0.9417 (7) | 0.87478 (14) | 0.065 (2) | |
| C4A | 0.2678 (3) | 1.0374 (6) | 0.90457 (16) | 0.070 (2) | |
| C5A | 0.1970 (3) | 1.0351 (6) | 0.92933 (16) | 0.064 (2) | |
| C6A | 0.1205 (3) | 0.9379 (5) | 0.92473 (13) | 0.0490 (18) | |
| C7A | 0.0485 (3) | 0.9338 (6) | 0.95380 (16) | 0.0563 (19) | |
| O1B | −0.1107 (3) | 0.3497 (8) | 0.91296 (15) | 0.150 (3) | |
| O2B | −0.1729 (4) | 0.5467 (7) | 0.88524 (17) | 0.160 (3) | |
| O3B | 0.1768 (2) | 0.5131 (4) | 0.75805 (11) | 0.0763 (16) | |
| O4B | 0.2464 (2) | 0.3288 (4) | 0.79171 (9) | 0.0753 (11) | |
| N1B | −0.1128 (4) | 0.4515 (8) | 0.88884 (17) | 0.097 (2) | |
| C1B | 0.1109 (3) | 0.3415 (6) | 0.84378 (15) | 0.066 (2) | |
| C2B | 0.0394 (3) | 0.3459 (6) | 0.86889 (15) | 0.075 (2) | |
| C3B | −0.0337 (3) | 0.4471 (7) | 0.86285 (16) | 0.067 (2) | |
| C4B | −0.0389 (3) | 0.5436 (6) | 0.83350 (18) | 0.077 (2) | |
| C5B | 0.0330 (3) | 0.5380 (6) | 0.80844 (14) | 0.0640 (19) | |
| C6B | 0.1076 (3) | 0.4385 (6) | 0.81337 (15) | 0.0530 (19) | |
| C7B | 0.1806 (3) | 0.4309 (7) | 0.78477 (16) | 0.060 (2) | |
| O1C | −0.2126 (3) | 0.0101 (5) | 0.11550 (15) | 0.111 (2) | |
| O2C | −0.2654 (2) | 0.2206 (6) | 0.14139 (12) | 0.109 (2) | |
| O3C | 0.1291 (2) | 0.2807 (5) | 0.24426 (12) | 0.0857 (16) | |
| O4C | 0.19185 (19) | 0.0829 (4) | 0.21284 (11) | 0.0787 (13) | |
| N1C | −0.2061 (3) | 0.1190 (7) | 0.13629 (14) | 0.079 (2) | |
| C1C | 0.0359 (3) | 0.0609 (6) | 0.16908 (14) | 0.0567 (18) | |
| C2C | −0.0454 (3) | 0.0446 (6) | 0.14892 (13) | 0.0603 (17) | |
| C3C | −0.1192 (3) | 0.1379 (6) | 0.15836 (14) | 0.0550 (18) | |
| C4C | −0.1162 (3) | 0.2450 (6) | 0.18644 (15) | 0.0570 (19) | |
| C5C | −0.0356 (3) | 0.2575 (6) | 0.20585 (14) | 0.0513 (17) | |
| C6C | 0.0404 (3) | 0.1651 (5) | 0.19758 (12) | 0.0453 (16) | |
| C7C | 0.1274 (3) | 0.1787 (6) | 0.22040 (16) | 0.0597 (19) | |
| O1D | −0.0520 (2) | 0.2967 (5) | 0.08810 (10) | 0.0843 (15) | |
| O2D | 0.0105 (3) | 0.4724 (6) | 0.12218 (15) | 0.116 (2) | |
| O3D | 0.41943 (19) | 0.4058 (4) | 0.02846 (10) | 0.0757 (13) | |
| O4D | 0.3581 (2) | 0.2083 (4) | −0.00369 (11) | 0.0883 (18) | |
| N1D | 0.0139 (3) | 0.3771 (6) | 0.09787 (13) | 0.0653 (17) | |
| C1D | 0.1914 (3) | 0.2332 (5) | 0.03318 (14) | 0.0507 (19) | |
| C2D | 0.1092 (3) | 0.2513 (5) | 0.05167 (14) | 0.0550 (19) | |
| C3D | 0.1047 (3) | 0.3539 (5) | 0.08009 (13) | 0.0497 (17) | |
| C4D | 0.1804 (3) | 0.4396 (6) | 0.09091 (13) | 0.0587 (17) | |
| C5D | 0.2617 (3) | 0.4257 (5) | 0.07166 (14) | 0.0570 (19) | |
| C6D | 0.2680 (2) | 0.3227 (5) | 0.04234 (13) | 0.0473 (16) | |
| C7D | 0.3560 (3) | 0.3117 (6) | 0.02039 (15) | 0.0583 (19) | |
| H1E | 0.03830 | 0.62960 | 0.01770 | 0.0610* | |
| H2E | 0.24920 | 0.87990 | 0.04960 | 0.0730* | |
| H4E | 0.26710 | 0.60070 | −0.03710 | 0.0660* | |
| H6K | 0.04390 | 0.73930 | 0.08090 | 0.1050* | |
| H6L | 0.02120 | 0.88800 | 0.05700 | 0.1050* | |
| H6M | 0.10540 | 0.89200 | 0.08400 | 0.1050* | |
| H7K | 0.37990 | 0.90860 | 0.00570 | 0.1330* | |
| H7L | 0.39150 | 0.77880 | −0.02440 | 0.1330* | |
| H7M | 0.41190 | 0.73730 | 0.01640 | 0.1330* | |
| H8K | 0.02780 | 0.50980 | −0.03770 | 0.1070* | |
| H8L | 0.09880 | 0.37630 | −0.02760 | 0.1070* | |
| H8M | 0.11760 | 0.48630 | −0.06110 | 0.1070* | |
| H1F | −0.19180 | 0.86790 | 0.22170 | 0.0530* | |
| H2F | 0.04230 | 0.89040 | 0.27360 | 0.0670* | |
| H4F | 0.01070 | 0.60740 | 0.18750 | 0.0680* | |
| H6P | −0.08390 | 1.05820 | 0.29190 | 0.1080* | |
| H6R | −0.17750 | 0.96420 | 0.28930 | 0.1080* | |
| H6S | −0.15590 | 1.09910 | 0.26130 | 0.1080* | |
| H7P | 0.15710 | 0.60450 | 0.21780 | 0.1440* | |
| H7R | 0.15160 | 0.64200 | 0.25950 | 0.1440* | |
| H7S | 0.18480 | 0.77270 | 0.23220 | 0.1440* | |
| H8P | −0.19170 | 0.75890 | 0.15770 | 0.1100* | |
| H8R | −0.22070 | 0.61960 | 0.18350 | 0.1100* | |
| H8S | −0.13790 | 0.59780 | 0.15630 | 0.1100* | |
| H1A | 0.06430 | 0.77930 | 0.89030 | 0.0770* | |
| H1O | −0.05570 | 0.82900 | 0.96720 | 0.0840* | |
| H2A | 0.18510 | 0.77980 | 0.84840 | 0.0850* | |
| H4A | 0.31930 | 1.10210 | 0.90790 | 0.0840* | |
| H5A | 0.20040 | 1.10020 | 0.94970 | 0.0760* | |
| H1B | 0.16100 | 0.27380 | 0.84730 | 0.0790* | |
| H2B | 0.04070 | 0.28170 | 0.88940 | 0.0890* | |
| H2O | 0.28270 | 0.31080 | 0.77220 | 0.0900* | |
| H4B | −0.08910 | 0.61140 | 0.83020 | 0.0920* | |
| H5B | 0.03080 | 0.60260 | 0.78800 | 0.0770* | |
| H1C | 0.08770 | 0.00040 | 0.16310 | 0.0680* | |
| H2C | −0.04940 | −0.02690 | 0.12980 | 0.0730* | |
| H4C | −0.16740 | 0.30730 | 0.19210 | 0.0680* | |
| H5C | −0.03200 | 0.32940 | 0.22490 | 0.0610* | |
| H1D | 0.19540 | 0.16000 | 0.01440 | 0.0610* | |
| H2D | 0.05710 | 0.19380 | 0.04480 | 0.0660* | |
| H4D | 0.17690 | 0.50620 | 0.11100 | 0.0700* | |
| H5D | 0.31300 | 0.48590 | 0.07830 | 0.0680* |