# Supplementary Material (ESI) for CrystEngComm
# This journal is (c) The Royal Society of Chemistry 2011


data_global

_journal_coden_Cambridge         1350

_publ_requested_journal          CrystEngComm

loop_
_publ_author_name
'Schmidt, Christiane'
'Ulrich, Joachim'
'Yueruedue, Caner'
'Wachsmuth, Anika'

_publ_contact_author_name        'Christiane Schmidt'
_publ_contact_author_address     
;
Halle (Saale)
06099
;

_publ_contact_author_email       christiane.schmidt@iw.uni-halle.de
# Attachment '- benza.cif'

data_ba_uc
_database_code_depnum_ccdc_archive 'CCDC 775990'
#TrackingRef '- benza.cif'

_audit_creation_date             2010-05-04
_audit_creation_method           'Materials Studio'
_symmetry_space_group_name_H-M   P21/C
_symmetry_Int_Tables_number      14
_symmetry_cell_setting           monoclinic
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,y+1/2,-z+1/2
-x,-y,-z
x,-y+1/2,z+1/2
_cell_length_a                   5.5000
_cell_length_b                   5.1280
_cell_length_c                   21.9500
_cell_angle_alpha                90.0000
_cell_angle_beta                 97.3700
_cell_angle_gamma                90.0000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
O1 O 0.22064 0.23696 0.01332 0.00000 Uiso 1.00
O2 O -0.08982 0.14031 0.06505 0.00000 Uiso 1.00
C3 C 0.09965 0.27110 0.05756 0.00000 Uiso 1.00
C4 C 0.18133 0.47507 0.10366 0.00000 Uiso 1.00
C5 C 0.38488 0.62730 0.09740 0.00000 Uiso 1.00
C6 C 0.45784 0.81631 0.14087 0.00000 Uiso 1.00
C7 C 0.33190 0.85380 0.18992 0.00000 Uiso 1.00
C8 C 0.12901 0.70271 0.19618 0.00000 Uiso 1.00
C9 C 0.05342 0.51411 0.15323 0.00000 Uiso 1.00
H10 H 0.47610 0.60100 0.06330 0.00000 Uiso 1.00
H11 H 0.59850 0.90260 0.13570 0.00000 Uiso 1.00
H12 H 0.38540 0.98510 0.22030 0.00000 Uiso 1.00
H13 H 0.05150 0.72400 0.23090 0.00000 Uiso 1.00
H14 H -0.09070 0.41650 0.15730 0.00000 Uiso 1.00
H15 H 0.18130 0.12200 -0.01510 0.00000 Uiso 1.00
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
O1 C3 1.258 .
O1 H15 0.865 .
O2 C3 1.268 .
C3 C4 1.484 .
C4 C5 1.386 .
C4 C9 1.384 .
C5 C6 1.383 .
C5 H10 0.963 .
C6 C7 1.366 .
C6 H11 0.911 .
C7 C8 1.380 .
C7 H12 0.967 .
C8 C9 1.377 .
C8 H13 0.926 .
C9 H14 0.951 .