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. 2022 Mar 8;78(Pt 4):359–364. doi: 10.1107/S2056989022002420
x y z Uiso*/Ueq Occ. (<1)
C11 0.6607 (3) 0.6542 (3) 0.1045 (3) 0.0263 (6)
H11 0.649443 0.704261 0.037015 0.032*
N12 0.7924 (3) 0.6108 (2) 0.1810 (2) 0.0254 (5)
C12 0.9396 (3) 0.6325 (3) 0.1681 (3) 0.0326 (7)
H12A 1.010714 0.681187 0.252843 0.049*
H12B 0.926939 0.679406 0.094506 0.049*
H12C 0.979688 0.551513 0.148316 0.049*
C13 0.7667 (3) 0.5435 (3) 0.2662 (3) 0.0279 (6)
H13 0.840247 0.503253 0.329448 0.034*
N13A 0.6172 (3) 0.5435 (2) 0.2456 (3) 0.0273 (7) 0.72 (3)
C13A 0.6172 (3) 0.5435 (2) 0.2456 (3) 0.0273 (7) 0.28 (3)
C14 0.5312 (4) 0.4912 (3) 0.3101 (3) 0.0371 (7)
H14 0.577624 0.444977 0.380184 0.045*
C15 0.3812 (4) 0.5080 (3) 0.2705 (4) 0.0409 (8)
H15 0.321888 0.473974 0.314089 0.049*
C16 0.3102 (4) 0.5760 (3) 0.1644 (4) 0.0367 (7)
H16 0.204106 0.585364 0.137727 0.044*
C17 0.3904 (3) 0.6272 (3) 0.1010 (3) 0.0303 (6)
H17 0.342153 0.672136 0.030121 0.036*
C17A 0.5482 (3) 0.6124 (3) 0.1428 (3) 0.0263 (7) 0.72 (3)
N17A 0.5482 (3) 0.6124 (3) 0.1428 (3) 0.0263 (7) 0.28 (3)
C21 0.2961 (3) 0.8984 (3) 0.3210 (3) 0.0300 (6)
H21 0.200250 0.899221 0.331504 0.036*
N22 0.3296 (3) 0.9360 (2) 0.2187 (2) 0.0307 (5)
C22 0.2224 (4) 0.9883 (3) 0.1069 (3) 0.0408 (8)
H22A 0.276822 1.018014 0.053509 0.061*
H22B 0.175995 1.058734 0.143448 0.061*
H22C 0.142796 0.922893 0.049311 0.061*
C23 0.4755 (4) 0.9209 (3) 0.2355 (3) 0.0302 (6)
H23 0.525500 0.939492 0.177260 0.036*
N23A 0.5383 (3) 0.8745 (2) 0.3502 (2) 0.0271 (6) 0.81 (3)
C23A 0.5383 (3) 0.8745 (2) 0.3502 (2) 0.0271 (6) 0.19 (3)
C24 0.6866 (3) 0.8419 (3) 0.4123 (3) 0.0323 (7)
H24 0.761877 0.851903 0.374101 0.039*
C25 0.7201 (4) 0.7958 (3) 0.5286 (3) 0.0365 (7)
H25 0.819879 0.771912 0.571491 0.044*
C26 0.6093 (4) 0.7825 (3) 0.5874 (3) 0.0372 (7)
H26 0.636663 0.751661 0.670001 0.045*
C27 0.4657 (4) 0.8128 (3) 0.5282 (3) 0.0323 (7)
H27 0.392058 0.803067 0.568133 0.039*
C27A 0.4262 (3) 0.8595 (3) 0.4050 (3) 0.0269 (7) 0.81 (3)
N27A 0.4262 (3) 0.8595 (3) 0.4050 (3) 0.0269 (7) 0.19 (3)
Cd1 0.84479 (2) 0.18596 (2) 0.25036 (2) 0.02670 (9)
Cl1 0.56777 (8) 0.18525 (7) 0.12937 (7) 0.03186 (16)
Cl2 0.9928 (4) 0.2964 (3) 0.1472 (4) 0.0282 (3) 0.9008 (15)
I2 1.0135 (10) 0.3068 (9) 0.1370 (10) 0.0282 (3) 0.0992 (15)
Cl3 0.90087 (9) −0.03537 (7) 0.23842 (8) 0.03669 (18)
Cl4 0.89426 (8) 0.30982 (7) 0.47693 (7) 0.03601 (18)