# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# 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_dfbhdf
_database_code_depnum_ccdc_archive 'CCDC 1034820'
_audit_update_record             
;
2014-11-18 deposited with the CCDC.	2020-07-08 downloaded from the CCDC.
;
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/c'
_symmetry_Int_Tables_number      14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,1/2+y,1/2-z
3 -x,-y,-z
4 x,1/2-y,1/2+z
_cell_length_a                   13.6749(19)
_cell_length_b                   15.241(2)
_cell_length_c                   6.3557(9)
_cell_angle_alpha                90.00
_cell_angle_beta                 95.798(3)
_cell_angle_gamma                90.00
_cell_volume                     1317.87
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
S1 S 0.54481(5) 0.18287(4) 1.22671(9)
S2 S 0.30804(5) 0.17643(4) 1.06422(10)
C12 C 0.53360(16) 0.04602(13) 0.6902(3)
C7 C 0.56837(17) 0.09167(14) 0.8843(3)
C11 C 0.43193(17) 0.04532(14) 0.6162(3)
C9 C 0.39728(18) 0.12882(14) 0.9261(3)
C4 C 0.66653(18) 0.10641(14) 0.9891(3)
C10 C 0.36144(17) 0.09013(14) 0.7361(3)
C5 C 0.66361(19) 0.15455(15) 1.1793(4)
C13 C 0.25513(18) 0.10129(15) 0.6986(4)
C8 C 0.49806(18) 0.13024(13) 0.9974(3)
C6 C 0.7471(2) 0.17733(16) 1.3099(4)
H6 H 0.7421 0.2081 1.4347
C18 C 0.18709(19) 0.07821(18) 0.5281(4)
H18 H 0.2090 0.0512 0.4104
C14 C 0.21753(19) 0.14580(16) 0.8678(4)
C15 C 0.1172(2) 0.16256(19) 0.8707(5)
H15 H 0.0942 0.1910 0.9855
C1 C 0.8374(2) 0.15359(19) 1.2519(4)
H1 H 0.8944 0.1687 1.3365
C2 C 0.8432(2) 0.10663(19) 1.0652(4)
H2 H 0.9045 0.0904 1.0268
C16 C 0.0535(2) 0.1368(2) 0.7035(5)
H16 H -0.0135 0.1472 0.7043
C3 C 0.7603(2) 0.08382(18) 0.9370(4)
H3 H 0.7666 0.0528 0.8131
C17 C 0.0883(2) 0.0948(2) 0.5317(5)
H17 H 0.0444 0.0777 0.4178
C19 C 0.40175(17) -0.00026(13) 0.4287(3)
H19 H 0.3352 -0.0001 0.3806
S1 S 0.45519(5) -0.18287(4) -0.22671(9)
S2 S 0.69196(5) -0.17643(4) -0.06422(10)
C12 C 0.46640(16) -0.04602(13) 0.3098(3)
C7 C 0.43163(17) -0.09167(14) 0.1157(3)
C11 C 0.56807(17) -0.04532(14) 0.3838(3)
C9 C 0.60272(18) -0.12882(14) 0.0739(3)
C4 C 0.33347(18) -0.10641(14) 0.0109(3)
C10 C 0.63856(17) -0.09013(14) 0.2639(3)
C5 C 0.33639(19) -0.15455(15) -0.1793(4)
C13 C 0.74487(18) -0.10129(15) 0.3014(4)
C8 C 0.50194(18) -0.13024(13) 0.0026(3)
C6 C 0.2529(2) -0.17733(16) -0.3099(4)
H6 H 0.2579 -0.2081 -0.4347
C18 C 0.81291(19) -0.07821(18) 0.4719(4)
H18 H 0.7910 -0.0512 0.5896
C14 C 0.78247(19) -0.14580(16) 0.1322(4)
C15 C 0.8828(2) -0.16256(19) 0.1293(5)
H15 H 0.9058 -0.1910 0.0145
C1 C 0.1626(2) -0.15359(19) -0.2519(4)
H1 H 0.1056 -0.1687 -0.3365
C2 C 0.1568(2) -0.10663(19) -0.0652(4)
H2 H 0.0955 -0.0904 -0.0268
C16 C 0.9465(2) -0.1368(2) 0.2965(5)
H16 H 1.0135 -0.1472 0.2957
C3 C 0.2397(2) -0.08382(18) 0.0630(4)
H3 H 0.2334 -0.0528 0.1869
C17 C 0.9117(2) -0.0948(2) 0.4683(5)
H17 H 0.9556 -0.0777 0.5822
C19 C 0.59825(17) 0.00026(13) 0.5713(3)
H19 H 0.6648 0.0001 0.6194

#END
_chemical_name_systematic        
Anthra[2,1-b:3,4-b':6,5-b'':7,8-b''']tetra(benzothiophene)
_exptl_crystal_colour            yellow
_exptl_crystal_description       needle-like
_diffrn_ambient_temperature      296
_chemical_formula_moiety         C38H18S4
_chemical_formula_sum            C38H18S4
_exptl_crystal_recrystallization_method Sublimation
