# Electronic Supplementary Material (ESI) for Metallomics.
# 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_ndt4
_database_code_depnum_ccdc_archive 'CCDC 983801'
_audit_update_record             
;
2014-01-27 deposited with the CCDC.
2015-03-10 downloaded from the CCDC.
;
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P c a 21'
_symmetry_Int_Tables_number      29
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,1/2+z
3 1/2+x,-y,z
4 1/2-x,y,1/2+z
_cell_length_a                   15.1813(16)
_cell_length_b                   3.8432(5)
_cell_length_c                   10.5335(14)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     614.575
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
O1 O 0.124036 0.312693 0.380138
H1 H 0.155619 0.187688 0.329807
O2 O 0.141478 0.605124 0.557362
O3 O 0.256187 0.024296 0.273509
O4 O 0.425667 -0.082978 0.261777
H4 H 0.382906 -0.130249 0.217753
N N 0.39057 0.105046 0.360734
C1 C 0.173644 0.433734 0.473301
C2 C 0.269342 0.352385 0.466206
C3 C 0.326118 0.47415 0.558187
H3 H 0.30482 0.604777 0.623595
C4 C 0.416161 0.404037 0.550398
H4A H 0.456018 0.480729 0.606477
C5 C 0.446932 0.217473 0.449395
H5 H 0.503966 0.159872 0.427415
C6 C 0.300842 0.15454 0.361829

#END
