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. 2021 Mar 31;77(Pt 4):446–449. doi: 10.1107/S2056989021002826
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*