Skip to main content
. 2021 Feb 26;77(Pt 3):314–318. doi: 10.1107/S2056989021001778
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)