Skip to main content
. 2018 May 22;74(Pt 6):829–834. doi: 10.1107/S2056989018006977
x y z Uiso*/Ueq
I1 0.25574 (2) 0.48014 (2) 0.74401 (2) 0.01967 (6)
I2 0.02717 (2) 0.01593 (2) 0.75216 (2) 0.02095 (7)
Na1 0.45889 (8) 0.30771 (15) 0.87401 (15) 0.0228 (4)
Na2 0.54574 (8) 0.37173 (13) 0.56036 (14) 0.0177 (3)
H5A 0.412 (3) 0.150 (5) 1.034 (5) 0.048 (18)*
O1 0.38099 (12) 0.1816 (2) 0.7525 (3) 0.0205 (5)
O2 0.29207 (14) 0.0789 (3) 0.8118 (2) 0.0219 (6)
O3 0.55979 (13) 0.3377 (3) 0.7678 (3) 0.0252 (6)
O4 0.57944 (14) 0.3107 (3) 0.9672 (2) 0.0193 (6)
O5 0.43527 (15) 0.2101 (3) 1.0559 (3) 0.0212 (6)
H5B 0.418 (3) 0.246 (5) 1.113 (5) 0.038 (15)*
O6 0.42378 (16) 0.5067 (3) 0.8601 (3) 0.0273 (7)
H6A 0.382266 0.512961 0.824831 0.041*
H6B 0.428059 0.568362 0.908724 0.041*
O7 0.63392 (14) 0.4980 (2) 0.5020 (3) 0.0225 (6)
H7A 0.659951 0.465242 0.444491 0.034*
H7B 0.662743 0.517998 0.565473 0.034*
O8 0.49586 (16) 0.4327 (3) 0.3560 (3) 0.0225 (6)
H8A 0.459 (3) 0.425 (5) 0.314 (6) 0.049 (17)*
H8B 0.517 (3) 0.453 (5) 0.292 (7) 0.06 (2)*
N1 0.16954 (18) 0.1758 (3) 0.6228 (3) 0.0167 (7)
H1 0.137 (3) 0.143 (5) 0.651 (5) 0.044 (17)*
N2 0.13426 (15) 0.2379 (3) 0.5206 (3) 0.0142 (7)
N3 0.78736 (16) 0.2584 (3) 0.9016 (3) 0.0180 (7)
H3 0.783 (3) 0.195 (5) 0.850 (5) 0.049 (17)*
N4 0.83846 (16) 0.2233 (3) 0.9966 (3) 0.0183 (8)
C1 0.32344 (17) 0.1332 (3) 0.7334 (4) 0.0155 (7)
C2 0.29341 (19) 0.1380 (4) 0.6039 (4) 0.0202 (8)
H2A 0.323168 0.092864 0.550794 0.024*
H2B 0.294100 0.220190 0.576042 0.024*
C3 0.22141 (19) 0.0918 (3) 0.5852 (4) 0.0186 (8)
H3A 0.213016 0.072622 0.497921 0.022*
H3B 0.216958 0.018875 0.632569 0.022*
C4 0.0888 (2) 0.3230 (4) 0.5808 (4) 0.0227 (9)
H4A 0.055992 0.280383 0.628483 0.034*
H4B 0.064620 0.370023 0.518335 0.034*
H4C 0.116052 0.374288 0.634871 0.034*
C5 0.0924 (2) 0.1603 (4) 0.4372 (4) 0.0204 (9)
H5C 0.122247 0.106328 0.395452 0.031*
H5D 0.067248 0.208076 0.376722 0.031*
H5E 0.060508 0.115656 0.484926 0.031*
C6 0.1844 (2) 0.3039 (4) 0.4481 (4) 0.0197 (8)
H6C 0.212631 0.352880 0.503036 0.029*
H6D 0.160127 0.353351 0.387941 0.029*
H6E 0.213223 0.248583 0.406033 0.029*
C7 0.59886 (19) 0.3209 (3) 0.8594 (3) 0.0149 (8)
C8 0.67425 (19) 0.3096 (3) 0.8349 (3) 0.0176 (8)
H8C 0.680210 0.244686 0.776752 0.021*
H8D 0.689360 0.382222 0.795342 0.021*
C9 0.71953 (19) 0.2876 (3) 0.9479 (4) 0.0185 (8)
H9A 0.722229 0.358018 1.000169 0.022*
H9B 0.701879 0.221932 0.996013 0.022*
C10 0.8943 (2) 0.1664 (4) 0.9296 (4) 0.0270 (10)
H10A 0.876446 0.097529 0.885963 0.040*
H10B 0.930579 0.142601 0.987910 0.040*
H10C 0.912211 0.221802 0.871014 0.040*
C11 0.8123 (2) 0.1393 (4) 1.0886 (4) 0.0309 (10)
H11A 0.779170 0.178956 1.138310 0.046*
H11B 0.850060 0.111068 1.141379 0.046*
H11C 0.790487 0.073026 1.046252 0.046*
C12 0.8657 (2) 0.3300 (4) 1.0583 (5) 0.0290 (10)
H12A 0.883202 0.383425 0.997423 0.044*
H12B 0.902343 0.308279 1.116894 0.044*
H12C 0.829389 0.368612 1.101424 0.044*