# Electronic Supplementary Material (ESI) for Physical Chemistry Chemical Physics.
# This journal is © the Owner Societies 2018

#======================================================================

# CRYSTAL DATA

#----------------------------------------------------------------------

data_VESTA_phase_1


_pd_phase_name                         ''
_cell_length_a                         16.03700
_cell_length_b                         15.94900
_cell_length_c                         3.60000
_cell_angle_alpha                      90
_cell_angle_beta                       90
_cell_angle_gamma                      90
_symmetry_space_group_name_H-M         'P 1'
_symmetry_Int_Tables_number            1

loop_
_symmetry_equiv_pos_as_xyz
   'x, y, z'

loop_
   _atom_site_label
   _atom_site_occupancy
   _atom_site_fract_x
   _atom_site_fract_y
   _atom_site_fract_z
   _atom_site_adp_type
   _atom_site_B_iso_or_equiv
   _atom_site_type_symbol
   Cu1        1.0     0.247902      0.250435     -0.016423     Biso  1.000000 Cu
   Cu2        1.0     0.248037      0.749832     -0.014752     Biso  1.000000 Cu
   Cu3        1.0     0.744606      0.251313     -0.141843     Biso  1.000000 Cu
   Cu4        1.0     0.744666      0.750454     -0.144779     Biso  1.000000 Cu
   N1         1.0     0.243686      0.355091      0.641494     Biso  1.000000 N
   N2         1.0     0.243591      0.645902      0.640902     Biso  1.000000 N
   C1         1.0     0.273968      0.423817      0.625428     Biso  1.000000 C
   C2         1.0     0.273839      0.577154      0.625150     Biso  1.000000 C
   C3         1.0     0.318020      0.500534      0.596934     Biso  1.000000 C
   C4         1.0     0.407692      0.500708      0.529413     Biso  1.000000 C
   C5         1.0     0.452983      0.423965      0.485751     Biso  1.000000 C
   C6         1.0     0.452734      0.577632      0.486411     Biso  1.000000 C
   C7         1.0     0.537193      0.424144      0.391972     Biso  1.000000 C
   C8         1.0     0.536950      0.577793      0.392733     Biso  1.000000 C
   C9         1.0     0.582123      0.501062      0.346762     Biso  1.000000 C
   C10        1.0     0.671502      0.501229      0.273006     Biso  1.000000 C
   C11        1.0     0.715779      0.424822      0.237822     Biso  1.000000 C
   C12        1.0     0.715696      0.577737      0.240264     Biso  1.000000 C
   N3         1.0     0.746958      0.356623      0.216406     Biso  1.000000 N
   N4         1.0     0.746962      0.645947      0.220927     Biso  1.000000 N
   N5         1.0     0.624567      0.251605      0.746333     Biso  1.000000 N
   N6         1.0     0.368603      0.252661      0.110944     Biso  1.000000 N
   C13        1.0     0.563783      0.224773      0.596115     Biso  1.000000 C
   C14        1.0     0.429427      0.225274      0.258983     Biso  1.000000 C
   C15        1.0     0.496557      0.182254      0.426478     Biso  1.000000 C
   C16        1.0     0.496579      0.091005      0.424845     Biso  1.000000 C
   C17        1.0     0.564215      0.045159      0.588969     Biso  1.000000 C
   C18        1.0     0.429037      0.045164      0.259901     Biso  1.000000 C
   C19        1.0     0.564187     -0.041978      0.589238     Biso  1.000000 C
   C20        1.0     0.429017     -0.042005      0.260136     Biso  1.000000 C
   C21        1.0     0.496529     -0.087876      0.425384     Biso  1.000000 C
   C22        1.0     0.496462     -0.179134      0.427536     Biso  1.000000 C
   C23        1.0     0.563627     -0.221614      0.597737     Biso  1.000000 C
   C24        1.0     0.429434     -0.222315      0.260020     Biso  1.000000 C
   N7         1.0     0.624327     -0.248492      0.748445     Biso  1.000000 N
   N8         1.0     0.368806     -0.250221      0.112287     Biso  1.000000 N
   N9         1.0     0.742196      0.146151      0.217917     Biso  1.000000 N
   N10        1.0     0.742209     -0.143551      0.220088     Biso  1.000000 N
   C25        1.0     0.773227      0.077871      0.238971     Biso  1.000000 C
   C26        1.0     0.773153     -0.075197      0.240179     Biso  1.000000 C
   C27        1.0     0.817340      0.001331      0.273581     Biso  1.000000 C
   C28        1.0     0.906737      0.001295      0.347184     Biso  1.000000 C
   C29        1.0     0.951957      0.078079      0.390813     Biso  1.000000 C
   C30        1.0     0.951639     -0.075561      0.394786     Biso  1.000000 C
   C31        1.0     1.036170      0.078007      0.484639     Biso  1.000000 C
   C32        1.0     1.035830     -0.075674      0.488794     Biso  1.000000 C
   C33        1.0     1.081170      0.001114      0.530124     Biso  1.000000 C
   C34        1.0     1.170850      0.001008      0.597619     Biso  1.000000 C
   C35        1.0     1.215060      0.077623      0.624999     Biso  1.000000 C
   C36        1.0     1.214950     -0.075660      0.626426     Biso  1.000000 C
   N11        1.0     1.245390      0.146342      0.639984     Biso  1.000000 N
   N12        1.0     1.245300     -0.144349      0.642303     Biso  1.000000 N
   N13        1.0     1.120500      0.249053      0.110918     Biso  1.000000 N
   N14        1.0     0.864482      0.250932      0.744323     Biso  1.000000 N
   C37        1.0     1.059750      0.276933      0.257803     Biso  1.000000 C
   C38        1.0     0.925310      0.277648      0.594138     Biso  1.000000 C
   C39        1.0     0.992587      0.320084      0.424529     Biso  1.000000 C
   C40        1.0     0.992529      0.411340      0.422473     Biso  1.000000 C
   C41        1.0     1.060020      0.457259      0.257309     Biso  1.000000 C
   C42        1.0     0.924896      0.457213      0.586712     Biso  1.000000 C
   C43        1.0     1.060050      0.544431      0.257822     Biso  1.000000 C
   C44        1.0     0.924941      0.544351      0.587553     Biso  1.000000 C
   C45        1.0     0.992597      0.590240      0.423907     Biso  1.000000 C
   C46        1.0     0.992754      0.681480      0.427222     Biso  1.000000 C
   C47        1.0     1.059840      0.724608      0.259861     Biso  1.000000 C
   C48        1.0     0.925657      0.723905      0.598165     Biso  1.000000 C
   N15        1.0     1.120580      0.752155      0.111676     Biso  1.000000 N
   N16        1.0     0.864988      0.750769      0.749186     Biso  1.000000 N
   H1         1.0     0.420441      0.364563      0.528093     Biso  1.000000 H
   H2         1.0     0.420012      0.636926      0.529188     Biso  1.000000 H
   H3         1.0     0.569981      0.364867      0.349671     Biso  1.000000 H
   H4         1.0     0.569540      0.637185      0.350913     Biso  1.000000 H
   H5         1.0     0.918824     -0.134868      0.354341     Biso  1.000000 H
   H6         1.0     0.919419      0.137435      0.346977     Biso  1.000000 H
   H7         1.0     1.068310     -0.135039      0.533394     Biso  1.000000 H
   H8         1.0     1.068930      0.137352      0.525596     Biso  1.000000 H
   H9         1.0     0.873063      0.423354      0.717922     Biso  1.000000 H
   H10        1.0     0.873172      0.578192      0.719633     Biso  1.000000 H
   H11        1.0     1.111730      0.423416      0.124825     Biso  1.000000 H
   H12        1.0     1.111700      0.578413      0.125715     Biso  1.000000 H
   H13        1.0     0.377277     -0.075907      0.128167     Biso  1.000000 H
   H14        1.0     0.377332      0.079085      0.127919     Biso  1.000000 H
   H15        1.0     0.615994     -0.075805      0.720844     Biso  1.000000 H
   H16        1.0     0.616025      0.079068      0.720314     Biso  1.000000 H
