x | y | z | Uiso*/Ueq | Occ. (<1) | |
Cl1A | 0.74167 (2) | 1.06636 (3) | 0.50622 (2) | 0.03341 (7) | |
O1A | 0.85300 (6) | 0.92470 (9) | 0.43031 (3) | 0.03358 (19) | |
O2A | 0.96808 (6) | 0.73233 (10) | 0.45218 (4) | 0.0371 (2) | |
O3A | 0.98422 (6) | 0.64044 (10) | 0.55396 (4) | 0.0411 (2) | |
O4A | 0.79762 (5) | 0.97694 (9) | 0.66166 (3) | 0.03064 (18) | |
O5A | 0.54514 (6) | 1.01715 (10) | 0.78213 (3) | 0.0376 (2) | |
N1A | 0.67015 (6) | 0.94345 (9) | 0.61067 (4) | 0.02155 (17) | |
H1AA | 0.6506 (11) | 0.9153 (15) | 0.5810 (7) | 0.034 (4)* | |
C1A | 0.81762 (7) | 0.89610 (10) | 0.57423 (4) | 0.02277 (19) | |
C2A | 0.81118 (7) | 0.94022 (11) | 0.52235 (4) | 0.0245 (2) | |
C3A | 0.86370 (7) | 0.88575 (12) | 0.48185 (4) | 0.0272 (2) | |
C4A | 0.92222 (7) | 0.78611 (12) | 0.49363 (5) | 0.0293 (2) | |
C5A | 0.92801 (7) | 0.74122 (12) | 0.54613 (5) | 0.0293 (2) | |
C6A | 0.87719 (7) | 0.79758 (11) | 0.58605 (4) | 0.0263 (2) | |
H6AA | 0.882994 | 0.768878 | 0.621695 | 0.032* | |
C7A | 0.91558 (11) | 1.01997 (17) | 0.41412 (5) | 0.0474 (4) | |
H7AA | 0.903236 | 1.043380 | 0.377078 | 0.071* | |
H7AB | 0.977879 | 0.987895 | 0.417198 | 0.071* | |
H7AC | 0.908551 | 1.093994 | 0.436981 | 0.071* | |
C8A | 1.06559 (9) | 0.7271 (2) | 0.45645 (6) | 0.0624 (5) | |
H8AA | 1.083977 | 0.647258 | 0.473668 | 0.075* | |
H8AB | 1.087544 | 0.797509 | 0.478864 | 0.075* | |
C9A | 1.10703 (11) | 0.7356 (2) | 0.40297 (7) | 0.0628 (5) | |
H9AA | 1.172751 | 0.721418 | 0.405797 | 0.094* | |
H9AB | 1.095707 | 0.819284 | 0.388025 | 0.094* | |
H9AC | 1.080069 | 0.671610 | 0.379685 | 0.094* | |
C10A | 0.99347 (11) | 0.59578 (18) | 0.60744 (7) | 0.0550 (4) | |
H10A | 1.033598 | 0.522173 | 0.607983 | 0.082* | |
H10B | 0.933524 | 0.572283 | 0.621209 | 0.082* | |
H10C | 1.019610 | 0.662303 | 0.629735 | 0.082* | |
C11A | 0.76218 (7) | 0.94515 (10) | 0.61997 (4) | 0.02202 (19) | |
C12A | 0.60074 (6) | 0.97178 (10) | 0.64589 (4) | 0.02102 (18) | |
C13A | 0.61233 (7) | 0.98962 (10) | 0.69867 (4) | 0.02312 (19) | |
H13A | 0.671961 | 0.987378 | 0.713341 | 0.028* | |
C14A | 0.53549 (7) | 1.01213 (11) | 0.73334 (4) | 0.0258 (2) | |
C15A | 0.44417 (8) | 1.03239 (13) | 0.70805 (5) | 0.0322 (2) | |
H15A | 0.437492 | 1.122477 | 0.698850 | 0.039* | |
H15C | 0.396169 | 1.011049 | 0.734077 | 0.039* | |
C16A | 0.43022 (7) | 0.95307 (15) | 0.65763 (5) | 0.0363 (3) | |
C17A | 0.50923 (7) | 0.98156 (14) | 0.61962 (4) | 0.0327 (3) | |
H17A | 0.506711 | 0.922034 | 0.589352 | 0.039* | |
H17B | 0.501634 | 1.067588 | 0.605191 | 0.039* | |
C18A | 0.34099 (9) | 0.9921 (3) | 0.63114 (6) | 0.0782 (8) | |
H18A | 0.290687 | 0.979665 | 0.656099 | 0.117* | |
H18B | 0.330783 | 0.940598 | 0.599323 | 0.117* | |
H18C | 0.344203 | 1.080952 | 0.620991 | 0.117* | |
C19A | 0.42926 (11) | 0.81411 (18) | 0.67166 (7) | 0.0577 (5) | |
H19A | 0.380973 | 0.797814 | 0.697561 | 0.087* | |
H19B | 0.488156 | 0.790343 | 0.687029 | 0.087* | |
H19C | 0.418020 | 0.764497 | 0.639432 | 0.087* | |
Cl1B | 0.33068 (2) | 0.36791 (3) | 0.37042 (2) | 0.03251 (7) | |
O1B | 0.19443 (6) | 0.32113 (8) | 0.28774 (3) | 0.03058 (17) | |
O2B | 0.12498 (6) | 0.49472 (9) | 0.21650 (3) | 0.03228 (18) | |
O3B | 0.17637 (6) | 0.73524 (8) | 0.22015 (3) | 0.03071 (18) | |
O4B | 0.35516 (6) | 0.74079 (10) | 0.40209 (4) | 0.0415 (2) | |
C1B | 0.31411 (6) | 0.60638 (10) | 0.33084 (4) | 0.02011 (18) | |
C2B | 0.28768 (7) | 0.48116 (10) | 0.32756 (4) | 0.02208 (19) | |
C3B | 0.22268 (7) | 0.44399 (10) | 0.28987 (4) | 0.02362 (19) | |
C4B | 0.18562 (7) | 0.53194 (11) | 0.25503 (4) | 0.0240 (2) | |
C5B | 0.21397 (7) | 0.65796 (10) | 0.25735 (4) | 0.02301 (19) | |
C6B | 0.27647 (7) | 0.69485 (10) | 0.29595 (4) | 0.02189 (18) | |
H6BA | 0.293725 | 0.780733 | 0.298645 | 0.026* | |
C7B | 0.23634 (11) | 0.25212 (13) | 0.24515 (7) | 0.0436 (3) | |
H7BA | 0.215324 | 0.164658 | 0.245936 | 0.065* | |
H7BB | 0.302605 | 0.254294 | 0.249483 | 0.065* | |
H7BC | 0.219649 | 0.290379 | 0.211010 | 0.065* | |
C8B | 0.03306 (9) | 0.47519 (14) | 0.23569 (6) | 0.0416 (3) | |
H8BA | 0.034665 | 0.416637 | 0.266315 | 0.050* | |
H8BB | −0.003821 | 0.435696 | 0.207205 | 0.050* | |
C9B | −0.01135 (10) | 0.59598 (18) | 0.25249 (10) | 0.0675 (6) | |
H9BA | −0.072982 | 0.578521 | 0.265278 | 0.101* | |
H9BB | −0.014447 | 0.653490 | 0.222061 | 0.101* | |
H9BC | 0.024414 | 0.634758 | 0.281091 | 0.101* | |
C10B | 0.20442 (9) | 0.86380 (11) | 0.22096 (5) | 0.0310 (2) | |
H10D | 0.173044 | 0.909934 | 0.192567 | 0.047* | |
H10E | 0.270299 | 0.868615 | 0.215424 | 0.047* | |
H10F | 0.189185 | 0.901108 | 0.255464 | 0.047* | |
C11B | 0.37827 (7) | 0.65588 (10) | 0.37276 (4) | 0.02269 (19) | |
O5B | 0.5926 (5) | 0.7923 (8) | 0.5286 (3) | 0.0383 (12) | 0.551 (2) |
N1B | 0.4614 (6) | 0.6071 (10) | 0.3766 (4) | 0.0274 (15) | 0.551 (2) |
H1BA | 0.471 (3) | 0.552 (4) | 0.3576 (18) | 0.026 (13)* | 0.551 (2) |
C12B | 0.5307 (6) | 0.6264 (11) | 0.4131 (5) | 0.0259 (10) | 0.551 (2) |
C13B | 0.5224 (5) | 0.7057 (8) | 0.4537 (3) | 0.0210 (9) | 0.551 (2) |
H13B | 0.466093 | 0.746700 | 0.460177 | 0.025* | 0.551 (2) |
C14B | 0.6004 (6) | 0.7288 (8) | 0.4881 (4) | 0.0293 (11) | 0.551 (2) |
C15B | 0.69268 (14) | 0.6766 (2) | 0.47298 (9) | 0.0304 (5) | 0.551 (2) |
H15B | 0.729500 | 0.665206 | 0.505684 | 0.036* | 0.551 (2) |
H15D | 0.724367 | 0.738554 | 0.450190 | 0.036* | 0.551 (2) |
C16B | 0.6870 (4) | 0.5507 (7) | 0.4434 (3) | 0.0262 (9) | 0.551 (2) |
C17B | 0.62225 (13) | 0.5682 (2) | 0.39563 (8) | 0.0261 (4) | 0.551 (2) |
H17C | 0.610886 | 0.485622 | 0.378636 | 0.031* | 0.551 (2) |
H17D | 0.651346 | 0.623624 | 0.368993 | 0.031* | 0.551 (2) |
C18B | 0.65099 (17) | 0.4478 (2) | 0.48043 (10) | 0.0384 (5) | 0.551 (2) |
H18D | 0.692949 | 0.437144 | 0.510480 | 0.058* | 0.551 (2) |
H18E | 0.646148 | 0.368375 | 0.460797 | 0.058* | 0.551 (2) |
H18F | 0.590875 | 0.471931 | 0.493723 | 0.058* | 0.551 (2) |
C19B | 0.78134 (15) | 0.5136 (3) | 0.42324 (10) | 0.0436 (7) | 0.551 (2) |
H19D | 0.823551 | 0.507798 | 0.453410 | 0.065* | 0.551 (2) |
H19E | 0.803155 | 0.577384 | 0.398177 | 0.065* | 0.551 (2) |
H19F | 0.777791 | 0.431964 | 0.405263 | 0.065* | 0.551 (2) |
O5C | 0.6059 (7) | 0.7977 (10) | 0.5201 (4) | 0.0413 (15) | 0.449 (2) |
N1C | 0.4643 (5) | 0.5949 (11) | 0.3708 (4) | 0.0156 (9) | 0.449 (2) |
H1CA | 0.476 (3) | 0.549 (4) | 0.3423 (18) | 0.019 (12)* | 0.449 (2) |
C12C | 0.5324 (8) | 0.6138 (14) | 0.4091 (6) | 0.0262 (12) | 0.449 (2) |
C13C | 0.5340 (6) | 0.6981 (11) | 0.4488 (4) | 0.0268 (13) | 0.449 (2) |
H13C | 0.485165 | 0.756476 | 0.450818 | 0.032* | 0.449 (2) |
C14C | 0.6048 (7) | 0.7067 (10) | 0.4889 (5) | 0.0310 (13) | 0.449 (2) |
C15C | 0.67207 (18) | 0.6008 (3) | 0.49113 (11) | 0.0341 (6) | 0.449 (2) |
H15E | 0.649682 | 0.536354 | 0.516327 | 0.041* | 0.449 (2) |
H15F | 0.730553 | 0.633284 | 0.505144 | 0.041* | 0.449 (2) |
C16C | 0.6890 (6) | 0.5385 (9) | 0.4371 (4) | 0.0293 (12) | 0.449 (2) |
C17C | 0.59763 (16) | 0.5023 (2) | 0.41227 (10) | 0.0244 (5) | 0.449 (2) |
H17E | 0.607993 | 0.468961 | 0.376009 | 0.029* | 0.449 (2) |
H17F | 0.569501 | 0.434700 | 0.433730 | 0.029* | 0.449 (2) |
C18C | 0.7464 (2) | 0.4183 (3) | 0.44515 (14) | 0.0434 (8) | 0.449 (2) |
H18G | 0.806403 | 0.441080 | 0.459204 | 0.065* | 0.449 (2) |
H18H | 0.753484 | 0.375020 | 0.410976 | 0.065* | 0.449 (2) |
H18I | 0.715614 | 0.362431 | 0.470371 | 0.065* | 0.449 (2) |
C19C | 0.74033 (19) | 0.6285 (3) | 0.39994 (12) | 0.0373 (7) | 0.449 (2) |
H19G | 0.706920 | 0.708007 | 0.397146 | 0.056* | 0.449 (2) |
H19H | 0.745573 | 0.590307 | 0.364584 | 0.056* | 0.449 (2) |
H19I | 0.801241 | 0.644531 | 0.414378 | 0.056* | 0.449 (2) |