# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2017

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_8octcm
_database_code_depnum_ccdc_archive 'CCDC 1463845'
_audit_update_record             
;
2016-03-10 deposited with the CCDC.
2017-06-08 downloaded from the CCDC.
;
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P 21 21 21'
_symmetry_Int_Tables_number      19
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2+x,1/2-y,-z
3 -x,1/2+y,1/2-z
4 1/2-x,-y,1/2+z
_cell_length_a                   5.8531(16)
_cell_length_b                   7.705(2)
_cell_length_c                   32.026(9)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1444.31
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
O1 O -1.2909(4) -0.2527(3) -0.63563(7)
O4 O -0.4251(5) 0.1606(4) -0.58521(8)
O3 O -1.0270(5) -0.0799(4) -0.52242(8)
O2 O -1.3022(4) -0.2197(3) -0.55256(8)
O5 O -0.3626(4) 0.1640(3) -0.65172(8)
N1 N -1.1211(5) -0.1370(4) -0.55469(9)
N2 N -0.4801(5) 0.1206(4) -0.62151(10)
C2 C -1.0134(6) -0.1072(4) -0.59386(10)
C1 C -1.1095(6) -0.1709(4) -0.63187(11)
C10 C -0.7600(6) -0.0421(4) -0.66862(11)
C3 C -0.8105(6) -0.0139(4) -0.59293(11)
H3 H -0.7572(6) 0.0270(4) -0.56740(11)
C8 C -1.0528(7) -0.1980(5) -0.70760(11)
H8 H -1.1945(7) -0.2523(5) -0.70832(11)
C4 C -0.6864(6) 0.0200(4) -0.62799(11)
C9 C -0.9718(6) -0.1323(4) -0.66965(10)
C5 C -0.6381(7) -0.0266(5) -0.70633(12)
H5 H -0.5000(7) 0.0330(5) -0.70677(12)
C6 C -0.7215(7) -0.0992(5) -0.74265(11)
H6 H -0.6362(7) -0.0906(5) -0.76706(11)
C7 C -0.9294(7) -0.1843(5) -0.74349(11)
H7 H -0.9843(7) -0.2317(5) -0.76825(11)
N3 N -0.6171(5) -0.4257(4) -0.59719(9)
N4 N -0.7034(5) -0.4450(4) -0.55841(9)
C12 C -0.9325(6) -0.5802(4) -0.60153(11)
C13 C -0.8937(6) -0.5417(4) -0.56008(11)
C11 C -0.7545(6) -0.5070(4) -0.62388(11)
C15 C -1.0252(7) -0.5854(5) -0.52174(12)
H15a H -0.9226(10) -0.627(3) -0.5006(3)
H15b H -1.103(4) -0.4836(11) -0.5118(5)
H15c H -1.135(3) -0.674(3) -0.5281(2)
C14 C -0.7039(7) -0.5126(5) -0.66959(11)
H14a H -0.593(3) -0.425(2) -0.67629(18)
H14b H -0.645(4) -0.6249(13) -0.67681(19)
H14c H -0.8416(11) -0.491(3) -0.68503(11)
H4 H -0.626(6) -0.413(5) -0.5346(11)
H3a H -0.474(8) -0.359(6) -0.6018(14)
H12 H -1.051(6) -0.641(5) -0.6111(10)

#END
