# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 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_00000001
_database_code_depnum_ccdc_archive 'CCDC 1528520'
_audit_update_record             
;
2017-01-19 deposited with the CCDC.
2017-03-13 downloaded from the CCDC.
;

_chemical_name_systematic        
;
dibenzo[b,g][1,5]napthyridine-6,12(5H,11H)-dione
;
_chemical_name_common            
;
Epindolidione
;
_chemical_formula_moiety         'C16 H10 N2 O2'
_chemical_formula_sum            'C16 H10 N2 O2'
_chemical_formula_weight         262.26
_diffrn_radiation_wavelength     1.000

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P 1'
_symmetry_Int_Tables_number      1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
_cell_length_a                   3.94
_cell_length_b                   5.64
_cell_length_c                   13.09
_cell_angle_alpha                101.7
_cell_angle_beta                 96.75
_cell_angle_gamma                93
_cell_volume                     281.994
_cell_formula_units_Z            1
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
H1 H 0.00488245 0.84979744 0.70529645
H2 H 0.33497426 0.05131406 0.64825208
H3 H 0.92371360 0.66361917 0.85848912
H4 H 0.59636038 0.25796798 0.82853683
H5 H 0.21432975 0.06207784 0.46842383
H6 H 0.80574365 0.77999570 0.32290746
H7 H 0.43126378 0.58075576 0.96237996
H8 H 0.10419906 0.17503792 0.93251565
H9 H 0.68821996 0.78934370 0.14283427
H10 H 0.01892063 0.99064957 0.08589878
C1 C 0.71766958 0.55820296 0.59136544
C2 C 0.52072725 0.33299786 0.57598442
C3 C 0.85846902 0.67573957 0.69461729
C4 C 0.48240303 0.22567702 0.66285779
C5 C 0.81270499 0.57185258 0.77920337
C6 C 0.62719744 0.34334470 0.76229626
C7 C 0.60935409 0.52950014 0.40019514
C8 C 0.41053136 0.31268190 0.39113144
C9 C 0.77786170 0.66135618 0.50190048
C10 C 0.50070333 0.50844074 0.21526726
C11 C 0.30385153 0.28319436 0.19988369
C12 C 0.24238937 0.18065278 0.28940157
C13 C 0.39840829 0.49622453 0.02873857
C14 C 0.21308857 0.26766688 0.01187843
C15 C 0.54087853 0.61493046 0.12827025
C16 C 0.16516956 0.16474250 0.09657135
N1 N 0.37201568 0.22008369 0.47744842
N2 N 0.64811336 0.62195424 0.31385761
O1 O 0.96642902 0.85332793 0.51033444
O2 O 0.05358898 0.98881361 0.28099455

#END
_exptl_crystal_colour            Yellow
_diffrn_ambient_temperature      298
