| x | y | z | Uiso*/Ueq | ||
| I1 | 0.32971 (3) | 0.22384 (3) | 0.55282 (2) | 0.01429 (5) | |
| I2 | 0.69407 (3) | 0.30959 (2) | 0.22059 (2) | 0.01325 (5) | |
| I3 | −0.13267 (3) | 0.17300 (3) | 0.01437 (2) | 0.01367 (5) | |
| I4 | 0.05242 (3) | 0.28734 (2) | 0.09775 (2) | 0.01107 (5) | |
| I5 | 0.22245 (3) | 0.40722 (3) | 0.18675 (2) | 0.01307 (5) | |
| Co1 | 0.32630 (5) | 0.30665 (5) | 0.36719 (2) | 0.00693 (8) | |
| N1 | 0.4364 (4) | 0.4391 (3) | 0.31911 (13) | 0.0111 (6) | |
| H1C | 0.466 (6) | 0.383 (5) | 0.2936 (18) | 0.013* | |
| H1D | 0.380 (6) | 0.513 (5) | 0.3077 (18) | 0.013* | |
| N2 | 0.4337 (4) | 0.4219 (4) | 0.42174 (12) | 0.0119 (6) | |
| H2C | 0.374 (6) | 0.453 (5) | 0.4473 (19) | 0.014* | |
| H2D | 0.500 (6) | 0.370 (5) | 0.4332 (19) | 0.014* | |
| N3 | 0.4917 (4) | 0.1557 (3) | 0.36466 (13) | 0.0121 (6) | |
| H3C | 0.484 (6) | 0.087 (5) | 0.3358 (18) | 0.015* | |
| H3D | 0.571 (6) | 0.189 (6) | 0.3664 (19) | 0.015* | |
| N4 | 0.2318 (4) | 0.1713 (4) | 0.41825 (12) | 0.0122 (6) | |
| H4C | 0.248 (5) | 0.217 (5) | 0.4497 (19) | 0.015* | |
| H4D | 0.129 (6) | 0.168 (5) | 0.4168 (18) | 0.015* | |
| N5 | 0.1500 (4) | 0.4446 (3) | 0.36922 (12) | 0.0114 (6) | |
| H5C | 0.094 (6) | 0.419 (5) | 0.3963 (19) | 0.014* | |
| H5D | 0.173 (6) | 0.543 (5) | 0.3687 (18) | 0.014* | |
| N6 | 0.2158 (4) | 0.2066 (3) | 0.31060 (12) | 0.0109 (5) | |
| H6C | 0.261 (5) | 0.236 (5) | 0.2807 (19) | 0.013* | |
| H6D | 0.227 (5) | 0.100 (5) | 0.3128 (18) | 0.013* | |
| C1 | 0.5641 (4) | 0.5172 (4) | 0.34653 (16) | 0.0154 (7) | |
| H1A | 0.595861 | 0.608878 | 0.327383 | 0.018* | |
| H1B | 0.653317 | 0.448913 | 0.349678 | 0.018* | |
| C2 | 0.5050 (5) | 0.5596 (4) | 0.39899 (16) | 0.0158 (7) | |
| H2A | 0.589927 | 0.595429 | 0.421034 | 0.019* | |
| H2B | 0.428560 | 0.641804 | 0.396078 | 0.019* | |
| C3 | 0.4761 (4) | 0.0485 (4) | 0.40885 (15) | 0.0129 (7) | |
| H3A | 0.521899 | 0.092664 | 0.440276 | 0.016* | |
| H3B | 0.528980 | −0.047957 | 0.401093 | 0.016* | |
| C4 | 0.3078 (5) | 0.0210 (4) | 0.41678 (15) | 0.0146 (7) | |
| H4A | 0.266124 | −0.040706 | 0.388242 | 0.018* | |
| H4B | 0.290451 | −0.033783 | 0.449508 | 0.018* | |
| C5 | 0.0500 (4) | 0.4213 (4) | 0.32313 (15) | 0.0135 (7) | |
| H5A | 0.089273 | 0.479960 | 0.293487 | 0.016* | |
| H5B | −0.055557 | 0.455093 | 0.330595 | 0.016* | |
| C6 | 0.0521 (4) | 0.2540 (4) | 0.31111 (15) | 0.0135 (7) | |
| H6A | −0.005054 | 0.196883 | 0.337647 | 0.016* | |
| H6B | 0.004415 | 0.234598 | 0.277189 | 0.016* |