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. 2021 Jan 15;77(Pt 2):126–129. doi: 10.1107/S2056989021000463
x y z Uiso*/Ueq Occ. (<1)
F1 0.47574 (6) 0.5830 (2) 0.79642 (10) 0.0251 (3)
F2 0.27560 (6) 0.58327 (19) 0.39551 (9) 0.0214 (3)
N1 0.57949 (12) 0.750000 0.83332 (18) 0.0181 (6)
N2 0.54122 (11) 0.750000 0.66808 (19) 0.0152 (5)
N3 0.37529 (11) 0.750000 0.33323 (18) 0.0146 (5)
N4 0.27854 (11) 0.750000 0.2358 (2) 0.0167 (6)
C1 0.63149 (14) 0.750000 0.7670 (2) 0.0175 (6)
C2 0.60426 (15) 0.750000 0.9262 (2) 0.0196 (7)
C3 0.67356 (15) 0.750000 0.9190 (2) 0.0215 (7)
H3 0.702742 0.750000 0.972227 0.026*
C4 0.69141 (14) 0.750000 0.8194 (2) 0.0183 (6)
C5 0.56119 (16) 0.750000 1.0158 (2) 0.0256 (7)
H5A 0.550754 0.617060 1.033709 0.038* 0.5
H5B 0.521163 0.820249 1.001678 0.038* 0.5
H5C 0.583911 0.812692 1.069602 0.038* 0.5
C6 0.76010 (14) 0.750000 0.7777 (3) 0.0223 (7)
H6A 0.788406 0.827009 0.819538 0.034* 0.5
H6B 0.759521 0.805418 0.712325 0.034* 0.5
H6C 0.776318 0.617573 0.774672 0.034* 0.5
C7 0.60731 (14) 0.750000 0.6711 (2) 0.0174 (6)
H7 0.633991 0.750000 0.615007 0.021*
C8 0.50243 (14) 0.750000 0.5815 (2) 0.0153 (6)
C9 0.43380 (14) 0.750000 0.5922 (2) 0.0190 (7)
H9 0.415253 0.750000 0.655206 0.023*
C10 0.39326 (14) 0.750000 0.5099 (2) 0.0212 (7)
H10 0.347688 0.750000 0.518466 0.025*
C11 0.41924 (14) 0.750000 0.4141 (2) 0.0150 (6)
C12 0.48845 (14) 0.750000 0.4035 (2) 0.0169 (6)
H12 0.507081 0.750000 0.340566 0.020*
C13 0.52863 (13) 0.750000 0.4856 (2) 0.0183 (7)
H13 0.574212 0.750000 0.477137 0.022*
C14 0.39064 (13) 0.750000 0.2381 (2) 0.0172 (6)
H14 0.433769 0.750000 0.214397 0.021*
C15 0.33467 (13) 0.750000 0.1766 (2) 0.0169 (6)
C16 0.31589 (16) 0.750000 0.0770 (2) 0.0199 (7)
C17 0.24674 (15) 0.750000 0.0784 (2) 0.0208 (7)
H17 0.219502 0.750000 0.022896 0.025*
C18 0.22542 (14) 0.750000 0.1769 (2) 0.0192 (7)
C19 0.35899 (15) 0.750000 −0.0125 (2) 0.0260 (7)
H19A 0.358113 0.622295 −0.042734 0.039* 0.5
H19B 0.403441 0.781639 0.006382 0.039* 0.5
H19C 0.343184 0.846066 −0.058910 0.039* 0.5
C20 0.15647 (15) 0.750000 0.2183 (3) 0.0276 (8)
H20A 0.138964 0.881066 0.216494 0.041* 0.5
H20B 0.157389 0.704099 0.285535 0.041* 0.5
H20C 0.129033 0.664835 0.179283 0.041* 0.5
B1 0.51243 (16) 0.750000 0.7788 (2) 0.0164 (7)
B2 0.29629 (15) 0.750000 0.3467 (3) 0.0163 (7)