# 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                         17.10200
_cell_length_b                         17.45400
_cell_length_c                         6.97500
_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
   Ag1        1.0     0.246068      0.246683     -0.007857     Biso  1.000000 Ag
   C1         1.0     0.068153      0.460097      0.182070     Biso  1.000000 C
   C2         1.0     0.069184      0.291234      0.198485     Biso  1.000000 C
   N1         1.0     0.126768      0.255218      0.161223     Biso  1.000000 N
   C3         1.0     0.068246      0.539870      0.181868     Biso  1.000000 C
   C4         1.0     0.069578      0.708802      0.197127     Biso  1.000000 C
   N2         1.0     0.127146      0.744757      0.159375     Biso  1.000000 N
   N3         1.0     0.365312      0.245337      0.157405     Biso  1.000000 N
   Ag2        1.0     0.246529      0.751570     -0.009443     Biso  1.000000 Ag
   H1         1.0     0.119434      0.428930      0.127602     Biso  1.000000 H
   H2         1.0     0.119603      0.570903      0.127197     Biso  1.000000 H
   N4         1.0     0.365302      0.754777      0.157026     Biso  1.000000 N
   C5         1.0     0.976968      0.417425      0.249215     Biso  1.000000 C
   C6         1.0     0.910359      0.460279      0.317404     Biso  1.000000 C
   C7         1.0     0.977109      0.334280      0.248908     Biso  1.000000 C
   C8         1.0     0.909907      0.290933      0.302087     Biso  1.000000 C
   N5         1.0     0.852876      0.254794      0.343203     Biso  1.000000 N
   C9         1.0     0.977167      0.582756      0.248820     Biso  1.000000 C
   C10        1.0     0.910455      0.540090      0.317275     Biso  1.000000 C
   C11        1.0     0.977463      0.665908      0.248055     Biso  1.000000 C
   C12        1.0     0.910375      0.709398      0.301276     Biso  1.000000 C
   N6         1.0     0.853428      0.745662      0.342431     Biso  1.000000 N
   Ag3        1.0     0.733994      0.252369      0.508866     Biso  1.000000 Ag
   Ag4        1.0     0.734314      0.747589      0.507116     Biso  1.000000 Ag
   H3         1.0     0.859196      0.429257      0.373515     Biso  1.000000 H
   H4         1.0     0.859394      0.571283      0.373289     Biso  1.000000 H
   C13        1.0     0.074486     -0.000399      0.777576     Biso  1.000000 C
   C14        1.0     0.031789      0.070375      0.759495     Biso  1.000000 C
   C15        1.0     0.158191     -0.000528      0.811052     Biso  1.000000 C
   C16        1.0     0.201156      0.068600      0.835396     Biso  1.000000 C
   N7         1.0     0.236582      0.127196      0.853792     Biso  1.000000 N
   N8         1.0     0.239584      0.368667      0.864249     Biso  1.000000 N
   H5         1.0     0.063005      0.125136      0.775008     Biso  1.000000 H
   C17        1.0     0.031601      0.929001      0.759541     Biso  1.000000 C
   C18        1.0     0.201039      0.930310      0.835452     Biso  1.000000 C
   N9         1.0     0.236469      0.871722      0.853889     Biso  1.000000 N
   N10        1.0     0.239412      0.629864      0.862140     Biso  1.000000 N
   H6         1.0     0.062673      0.874181      0.775167     Biso  1.000000 H
   C19        1.0     0.927404      0.070479      0.723473     Biso  1.000000 C
   C20        1.0     0.884774     -0.000198      0.703620     Biso  1.000000 C
   C21        1.0     0.801137     -0.000134      0.667333     Biso  1.000000 C
   C22        1.0     0.759097      0.069669      0.649885     Biso  1.000000 C
   N11        1.0     0.727363      0.130538      0.637781     Biso  1.000000 N
   H7         1.0     0.896377      0.125312      0.707641     Biso  1.000000 H
   C23        1.0     0.927229      0.929083      0.723485     Biso  1.000000 C
   C24        1.0     0.759039      0.930159      0.649706     Biso  1.000000 C
   N12        1.0     0.727316      0.869290      0.637388     Biso  1.000000 N
   H8         1.0     0.896075      0.874321      0.707711     Biso  1.000000 H
   C25        1.0     0.556141      0.039898      0.318454     Biso  1.000000 C
   C26        1.0     0.489348      0.082673      0.251326     Biso  1.000000 C
   C27        1.0     0.422695      0.039925      0.182962     Biso  1.000000 C
   C28        1.0     0.489531      0.165818      0.251816     Biso  1.000000 C
   C29        1.0     0.557266      0.208848      0.302471     Biso  1.000000 C
   N13        1.0     0.614788      0.244919      0.340001     Biso  1.000000 N
   C30        1.0     0.422350      0.209205      0.198544     Biso  1.000000 C
   H9         1.0     0.607455      0.070979      0.373056     Biso  1.000000 H
   H10        1.0     0.371599      0.071030      0.126842     Biso  1.000000 H
   C31        1.0     0.562336      0.499843      0.722282     Biso  1.000000 C
   C32        1.0     0.519368      0.570445      0.740452     Biso  1.000000 C
   C33        1.0     0.646056      0.500060      0.688847     Biso  1.000000 C
   C34        1.0     0.688793      0.569340      0.664566     Biso  1.000000 C
   N14        1.0     0.724086      0.628017      0.646229     Biso  1.000000 N
   C35        1.0     0.489301      0.917407      0.251453     Biso  1.000000 C
   C36        1.0     0.556119      0.960180      0.318529     Biso  1.000000 C
   C37        1.0     0.422666      0.960182      0.183022     Biso  1.000000 C
   C38        1.0     0.489444      0.834257      0.251987     Biso  1.000000 C
   C39        1.0     0.557161      0.791234      0.302716     Biso  1.000000 C
   C40        1.0     0.422290      0.790912      0.198468     Biso  1.000000 C
   N15        1.0     0.614694      0.755194      0.340262     Biso  1.000000 N
   C41        1.0     0.439328      0.570233      0.776613     Biso  1.000000 C
   C42        1.0     0.396969      0.499407      0.796486     Biso  1.000000 C
   C43        1.0     0.313355      0.499270      0.833000     Biso  1.000000 C
   C44        1.0     0.271196      0.569010      0.850288     Biso  1.000000 C
   C45        1.0     0.439678      0.428784      0.776424     Biso  1.000000 C
   C46        1.0     0.519724      0.429013      0.740248     Biso  1.000000 C
   C47        1.0     0.689088      0.430962      0.664464     Biso  1.000000 C
   N16        1.0     0.724480      0.372338      0.646202     Biso  1.000000 N
   C48        1.0     0.271377      0.429469      0.851254     Biso  1.000000 C
   H11        1.0     0.408749      0.373899      0.792149     Biso  1.000000 H
   H12        1.0     0.551011      0.374307      0.724466     Biso  1.000000 H
   H13        1.0     0.550378      0.625316      0.724895     Biso  1.000000 H
   H14        1.0     0.408101      0.624941      0.792569     Biso  1.000000 H
   H15        1.0     0.607416      0.929058      0.373215     Biso  1.000000 H
   H16        1.0     0.371565      0.929066      0.126968     Biso  1.000000 H
   C49        1.0     0.419400      0.039749      0.681178     Biso  1.000000 C
   C50        1.0     0.486194      0.082548      0.748211     Biso  1.000000 C
   C51        1.0     0.552855      0.039823      0.816629     Biso  1.000000 C
   C52        1.0     0.485943      0.165695      0.747636     Biso  1.000000 C
   C53        1.0     0.418147      0.208628      0.696966     Biso  1.000000 C
   N17        1.0     0.360546      0.244572      0.659469     Biso  1.000000 N
   C54        1.0     0.553055      0.209161      0.800911     Biso  1.000000 C
   N18        1.0     0.610031      0.245387      0.842041     Biso  1.000000 N
   Ag5        1.0     0.241115      0.252145      0.491230     Biso  1.000000 Ag
   Ag6        1.0     0.729195      0.247584      1.007220     Biso  1.000000 Ag
   H17        1.0     0.368092      0.070842      0.626580     Biso  1.000000 H
   H18        1.0     0.603943      0.070963      0.872707     Biso  1.000000 H
   C55        1.0     0.413235      0.500050      0.277835     Biso  1.000000 C
   C56        1.0     0.456022      0.570765      0.259731     Biso  1.000000 C
   C57        1.0     0.329546      0.500037      0.311482     Biso  1.000000 C
   C58        1.0     0.286654      0.569225      0.335653     Biso  1.000000 C
   N19        1.0     0.251273      0.627854      0.353858     Biso  1.000000 N
   Ag7        1.0     0.241436      0.747527      0.492331     Biso  1.000000 Ag
   C59        1.0     0.486239      0.917278      0.748327     Biso  1.000000 C
   C60        1.0     0.419419      0.960033      0.681260     Biso  1.000000 C
   C61        1.0     0.552880      0.960074      0.816672     Biso  1.000000 C
   C62        1.0     0.486072      0.834126      0.747879     Biso  1.000000 C
   C63        1.0     0.418376      0.791038      0.697257     Biso  1.000000 C
   C64        1.0     0.553217      0.790768      0.801439     Biso  1.000000 C
   N20        1.0     0.360930      0.754826      0.659919     Biso  1.000000 N
   N21        1.0     0.610181      0.754613      0.842975     Biso  1.000000 N
   C65        1.0     0.536069      0.570771      0.223624     Biso  1.000000 C
   C66        1.0     0.578608      0.500044      0.203696     Biso  1.000000 C
   C67        1.0     0.662240      0.500038      0.167330     Biso  1.000000 C
   C68        1.0     0.704324      0.569821      0.150022     Biso  1.000000 C
   N22        1.0     0.736056      0.630699      0.138036     Biso  1.000000 N
   C69        1.0     0.536054      0.429315      0.223556     Biso  1.000000 C
   C70        1.0     0.456008      0.429335      0.259676     Biso  1.000000 C
   C71        1.0     0.286671      0.430868      0.336442     Biso  1.000000 C
   N23        1.0     0.251301      0.372274      0.355423     Biso  1.000000 N
   C72        1.0     0.704236      0.430230      0.149448     Biso  1.000000 C
   N24        1.0     0.735886      0.369335      0.136836     Biso  1.000000 N
   N25        1.0     0.122419      0.745167      0.657415     Biso  1.000000 N
   N26        1.0     0.248160      0.869253      0.362809     Biso  1.000000 N
   Ag8        1.0     0.729290      0.752414      1.007560     Biso  1.000000 Ag
   N27        1.0     0.122461      0.254410      0.658407     Biso  1.000000 N
   N28        1.0     0.248178      0.130453      0.361977     Biso  1.000000 N
   H19        1.0     0.567135      0.374512      0.207694     Biso  1.000000 H
   H20        1.0     0.424847      0.374551      0.275244     Biso  1.000000 H
   H21        1.0     0.424899      0.625563      0.275401     Biso  1.000000 H
   H22        1.0     0.567171      0.625561      0.207796     Biso  1.000000 H
   H23        1.0     0.368096      0.928910      0.626762     Biso  1.000000 H
   H24        1.0     0.603987      0.928981      0.872781     Biso  1.000000 H
   C73        1.0     0.048212      0.070601      0.276399     Biso  1.000000 C
   C74        1.0     0.090717     -0.000154      0.296154     Biso  1.000000 C
   C75        1.0     0.174356     -0.000186      0.332443     Biso  1.000000 C
   C76        1.0     0.216434      0.069585      0.349887     Biso  1.000000 C
   H25        1.0     0.079336      0.125370      0.292308     Biso  1.000000 H
   C77        1.0     0.048116      0.929212      0.276215     Biso  1.000000 C
   C78        1.0     0.216412      0.930093      0.350233     Biso  1.000000 C
   H26        1.0     0.079165      0.874384      0.291884     Biso  1.000000 H
   C79        1.0     0.900986     -0.000016      0.222282     Biso  1.000000 C
   C80        1.0     0.943827      0.070663      0.240416     Biso  1.000000 C
   C81        1.0     0.817277      0.000020      0.188822     Biso  1.000000 C
   C82        1.0     0.774408      0.069214      0.164387     Biso  1.000000 C
   N29        1.0     0.739099      0.127870      0.145835     Biso  1.000000 N
   H27        1.0     0.912736      0.125490      0.224939     Biso  1.000000 H
   C83        1.0     0.943733      0.929302      0.240209     Biso  1.000000 C
   C84        1.0     0.774403      0.930887      0.164343     Biso  1.000000 C
   N30        1.0     0.739126      0.872208      0.145878     Biso  1.000000 N
   H28        1.0     0.912561      0.874540      0.224520     Biso  1.000000 H
   C85        1.0    -0.001489      0.417282      0.751839     Biso  1.000000 C
   C86        1.0     0.065137      0.460048      0.683461     Biso  1.000000 C
   C87        1.0    -0.001642      0.334138      0.752479     Biso  1.000000 C
   C88        1.0     0.065512      0.290697      0.699418     Biso  1.000000 C
   C89        1.0    -0.001603      0.582583      0.751502     Biso  1.000000 C
   C90        1.0     0.065089      0.539847      0.683282     Biso  1.000000 C
   C91        1.0    -0.001804      0.665733      0.751921     Biso  1.000000 C
   C92        1.0     0.065362      0.709083      0.698604     Biso  1.000000 C
   H29        1.0     0.116264      0.428957      0.627473     Biso  1.000000 H
   H30        1.0     0.116172      0.570980      0.627200     Biso  1.000000 H
   C93        1.0     0.907337      0.460029      0.818727     Biso  1.000000 C
   C94        1.0     0.906284      0.291126      0.803037     Biso  1.000000 C
   N31        1.0     0.848735      0.255064      0.840320     Biso  1.000000 N
   C95        1.0     0.907273      0.539799      0.818555     Biso  1.000000 C
   C96        1.0     0.906159      0.708764      0.802603     Biso  1.000000 C
   N32        1.0     0.848663      0.744863      0.840143     Biso  1.000000 N
   H31        1.0     0.856033      0.428921      0.873290     Biso  1.000000 H
   H32        1.0     0.855916      0.570912      0.872926     Biso  1.000000 H
