# Electronic Supplementary Material (ESI) for Organic & Biomolecular Chemistry.
# 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_mo_ch239_0m
_audit_block_doi                 10.5517/ccdc.csd.cc1kj0gk
_database_code_depnum_ccdc_archive 'CCDC 1445358'
_audit_update_record             
;
2016-01-04 deposited with the CCDC.
2017-06-30 downloaded from the CCDC.
;
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_H-M   'I 41 c d'
_symmetry_Int_Tables_number      110
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2-x,1/2-y,1/2+z
3 -y,1/2+x,1/4+z
4 1/2+y,-x,3/4+z
5 x,-y,1/2+z
6 1/2-x,1/2+y,z
7 -y,1/2-x,3/4+z
8 1/2+y,x,1/4+z
9 1/2+x,1/2+y,1/2+z
10 -x,-y,z
11 1/2-y,x,3/4+z
12 y,1/2-x,1/4+z
13 1/2+x,1/2-y,z
14 -x,y,1/2+z
15 1/2-y,-x,1/4+z
16 y,1/2+x,3/4+z
_cell_length_a                   16.3747(11)
_cell_length_b                   16.3747(11)
_cell_length_c                   17.0585(12)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4573.91
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N2 N 0.40672(10) 0.44694(9) 0.60232(10)
N3 N 0.41012(11) 0.42820(11) 0.32481(11)
N1 N 0.34251(11) 0.56920(11) 0.64994(11)
C15 C 0.40428(12) 0.44260(12) 0.39055(12)
C9 C 0.33588(12) 0.60725(11) 0.46823(12)
C3 C 0.39739(11) 0.46010(11) 0.47188(12)
C8 C 0.42978(12) 0.41361(12) 0.67386(12)
H8 H 0.4174 0.4409 0.7215
C10 C 0.26853(11) 0.65133(12) 0.49606(12)
H10 H 0.2376 0.6306 0.5387
C2 C 0.36345(12) 0.53210(11) 0.50752(12)
C7 C 0.47019(12) 0.34142(12) 0.67437(13)
H7 H 0.4873 0.3186 0.7229
C5 C 0.46367(12) 0.33125(12) 0.53309(12)
H5 H 0.4737 0.3023 0.4858
C1 C 0.36944(12) 0.52151(11) 0.58773(12)
C6 C 0.48742(11) 0.29923(11) 0.60336(14)
H6 H 0.5156 0.2485 0.6049
C14 C 0.37862(12) 0.63812(12) 0.40336(13)
H14 H 0.4235 0.6083 0.3826
C4 C 0.42403(11) 0.40788(12) 0.53125(12)
C12 C 0.29037(13) 0.75583(12) 0.39890(13)
H12 H 0.2756 0.8067 0.3761
C13 C 0.35608(12) 0.71190(12) 0.36914(12)
H13 H 0.3856 0.7323 0.3254
C11 C 0.24651(13) 0.72529(12) 0.46181(12)
H11 H 0.2012 0.7550 0.4817
H1A H 0.3308(15) 0.6188(18) 0.6381(15)
H1B H 0.3753(15) 0.5694(14) 0.6939(16)

#END
