# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2015

####################################################################### 
# 
# 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_aII-QA_ED
_database_code_depnum_ccdc_archive 'CCDC 1425922'
_audit_update_record             
;
2015-09-18 deposited with the CCDC.
2015-11-10 downloaded from the CCDC.
;
_audit_creation_date             2015-03-09
_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                   7.0500
_cell_length_b                   28.4000
_cell_length_c                   3.9000
_cell_angle_alpha                90.0000
_cell_angle_beta                 110.0000
_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
C10 C 1.69853 -0.00210 2.02947 0.06817 Uani 1.00
H10 H 1.83474 -0.00460 2.05949 0.10300 Uiso 1.00
O1 O 1.05138 -0.07559 1.66725 0.11370 Uani 1.00
N1 N 1.64308 -0.07881 1.76357 0.06652 Uani 1.00
H1 H 1.76852 -0.07983 1.78556 0.10000 Uiso 1.00
C01 C 1.20191 -0.15485 1.39613 0.07611 Uani 1.00
H01 H 1.06605 -0.15504 1.37158 0.11400 Uiso 1.00
C02 C 1.27795 -0.19316 1.27247 0.09407 Uani 1.00
H02 H 1.19600 -0.21858 1.16481 0.14100 Uiso 1.00
C03 C 1.49136 -0.19272 1.31531 0.08943 Uani 1.00
H03 H 1.54737 -0.21723 1.22364 0.13400 Uiso 1.00
C04 C 1.60829 -0.15575 1.49189 0.08850 Uani 1.00
H04 H 1.74599 -0.15672 1.53134 0.13200 Uiso 1.00
C05 C 1.53130 -0.11729 1.61466 0.06098 Uani 1.00
C06 C 1.31705 -0.11533 1.55641 0.05549 Uani 1.00
C07 C 1.57926 -0.03870 1.88064 0.05434 Uani 1.00
C08 C 1.36598 -0.03755 1.84692 0.05553 Uani 1.00
C09 C 1.23933 -0.07607 1.68849 0.06349 Uani 1.00
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_ccdc_geom_bond_type
C10 H10 0.930 . S
C10 C07 1.338 . S
C10 C08 1.363 3_859 S
O1 C09 1.299 . S
N1 C05 1.356 . S
N1 C07 1.360 . S
N1 H1 0.859 . S
C01 C02 1.371 . S
C01 C06 1.401 . S
C01 H01 0.929 . S
C02 C03 1.456 . S
C02 H02 0.930 . S
C03 C04 1.367 . S
C03 H03 0.930 . S
C04 C05 1.376 . S
C04 H04 0.930 . S
C05 C06 1.450 . S
C06 C09 1.415 . S
C07 C08 1.464 . S
C08 C09 1.414 . S
C08 C10 1.363 3_859 S
_chemical_name_systematic        Quinacridone
_exptl_crystal_colour            red
_exptl_crystal_description       lath
_diffrn_ambient_temperature      298
_chemical_formula_moiety         C20H12N2O2
_chemical_formula_sum            C20H12N2O2
