# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# 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_igor121a
_audit_block_doi                 10.5517/ccdc.csd.cc247w5g
_database_code_depnum_ccdc_archive 'CCDC 1973775'
loop_
_audit_author_name
_audit_author_address
'Quintin Elliott'
;Florida State University
United States of America
;
_audit_update_record             
;
2019-12-20 deposited with the CCDC.	2020-02-17 downloaded from the CCDC.
;
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_Int_Tables_number      2
_space_group_name_Hall           '-P 1'
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,-z
_cell_length_a                   8.2329(3)
_cell_length_b                   11.2118(5)
_cell_length_c                   11.8483(5)
_cell_angle_alpha                87.189(3)
_cell_angle_beta                 84.755(3)
_cell_angle_gamma                86.861(3)
_cell_volume                     1086.38
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C21 C 0.080786 0.286844 0.94546
C22 C -0.081942 0.265679 0.932708
H22 H -0.127445 0.193659 0.963178
C23 C -0.175775 0.349214 0.876059
H23 H -0.285709 0.333798 0.865921
C24 C -0.11212 0.456122 0.833294
H24 H -0.178905 0.514055 0.795463
C25 C 0.049723 0.478134 0.846012
H25 H 0.093464 0.551407 0.817364
C26 C 0.14702 0.393025 0.900527
C27 C 0.324992 0.411156 0.916877
H27 H 0.332347 0.450805 0.989895
C28 C 0.412531 0.482956 0.819946
C29 C 0.43816 0.603864 0.82915
H29 H 0.39915 0.642804 0.8965
C30 C 0.521013 0.667967 0.739675
H30 H 0.535373 0.750965 0.744802
C31 C 0.581432 0.609793 0.64431
H31 H 0.640345 0.652381 0.583993
C32 C 0.557314 0.490109 0.635368
H32 H 0.600477 0.450578 0.569241
C33 C 0.471058 0.427482 0.721668
H33 H 0.451647 0.345708 0.71365
C34 C 0.179164 0.200794 1.01267
N21 N 0.3402 0.221584 1.00891
H21 H 0.413316 0.167922 1.04033
O21 O 0.410211 0.296145 0.920056
O22 O 0.122286 0.119838 1.07684
