# Electronic Supplementary Material (ESI) for Physical Chemistry Chemical Physics.
# This journal is © the Owner Societies 2016

####################################################################### 
# 
# 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_VESTA_phase_1
_database_code_depnum_ccdc_archive 'CCDC 1487102'
_audit_update_record             
;
2016-06-21 deposited with the CCDC.
2016-06-23 downloaded from the CCDC.
;


_pd_phase_name                   'XCrySDen XSF file'
_cell_length_a                   14.89032
_cell_length_b                   13.16778
_cell_length_c                   12.98520
_cell_angle_alpha                90
_cell_angle_beta                 105.66355
_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
Y1 1.0 0.271005 0.435086 0.192293 Biso 1.000000 Y
Y2 1.0 0.728995 0.564915 0.807710 Biso 1.000000 Y
Y3 1.0 0.741597 0.431424 0.312016 Biso 1.000000 Y
Y4 1.0 0.258403 0.568577 0.687987 Biso 1.000000 Y
Y5 1.0 0.758399 0.931425 0.187986 Biso 1.000000 Y
Y6 1.0 0.241601 0.068575 0.812017 Biso 1.000000 Y
Y7 1.0 0.228998 0.935086 0.307710 Biso 1.000000 Y
Y8 1.0 0.771002 0.064915 0.692293 Biso 1.000000 Y
O1 1.0 0.120994 0.460546 0.234278 Biso 1.000000 O
O2 1.0 0.879006 0.539455 0.765725 Biso 1.000000 O
O3 1.0 0.888774 0.442244 0.268362 Biso 1.000000 O
O4 1.0 0.111226 0.557756 0.731640 Biso 1.000000 O
O5 1.0 0.611223 0.942243 0.231637 Biso 1.000000 O
O6 1.0 0.388777 0.057757 0.768365 Biso 1.000000 O
O7 1.0 0.379007 0.960548 0.265726 Biso 1.000000 O
O8 1.0 0.620993 0.039453 0.734277 Biso 1.000000 O
O9 1.0 0.120229 0.447054 0.062623 Biso 1.000000 O
O10 1.0 0.879772 0.552946 0.937380 Biso 1.000000 O
O11 1.0 0.886390 0.503444 0.427814 Biso 1.000000 O
O12 1.0 0.113610 0.496557 0.572189 Biso 1.000000 O
O13 1.0 0.613609 1.003444 0.072189 Biso 1.000000 O
O14 1.0 0.386392 -0.003443 0.927814 Biso 1.000000 O
O15 1.0 0.379773 0.947056 0.437378 Biso 1.000000 O
O16 1.0 0.620227 0.052945 0.562625 Biso 1.000000 O
O17 1.0 0.294555 0.309579 0.073286 Biso 1.000000 O
O18 1.0 0.705445 0.690421 0.926717 Biso 1.000000 O
O19 1.0 0.205443 0.809580 0.426715 Biso 1.000000 O
O20 1.0 0.794557 0.190421 0.573287 Biso 1.000000 O
O21 1.0 0.279601 0.180277 0.957279 Biso 1.000000 O
O22 1.0 0.720400 0.819724 0.042723 Biso 1.000000 O
O23 1.0 0.220401 0.680277 0.542726 Biso 1.000000 O
O24 1.0 0.779600 0.319723 0.457276 Biso 1.000000 O
O25 1.0 0.316944 0.449557 0.382729 Biso 1.000000 O
O26 1.0 0.683057 0.550444 0.617274 Biso 1.000000 O
O27 1.0 0.684454 0.442997 0.120623 Biso 1.000000 O
O28 1.0 0.315546 0.557004 0.879380 Biso 1.000000 O
O29 1.0 0.815547 0.942998 0.379379 Biso 1.000000 O
O30 1.0 0.184453 0.057002 0.620623 Biso 1.000000 O
O31 1.0 0.183057 0.949557 0.117272 Biso 1.000000 O
O32 1.0 0.816943 0.050444 0.882731 Biso 1.000000 O
O33 1.0 0.316404 0.481231 0.552394 Biso 1.000000 O
O34 1.0 0.683597 0.518770 0.447609 Biso 1.000000 O
O35 1.0 0.681910 0.475763 0.950120 Biso 1.000000 O
O36 1.0 0.318090 0.524238 0.049882 Biso 1.000000 O
O37 1.0 0.818089 0.975764 0.549883 Biso 1.000000 O
O38 1.0 0.181912 0.024237 0.450119 Biso 1.000000 O
O39 1.0 0.183596 0.981231 0.947610 Biso 1.000000 O
O40 1.0 0.816404 0.018770 0.052393 Biso 1.000000 O
O41 1.0 0.247518 0.275941 0.260627 Biso 1.000000 O
O42 1.0 0.752482 0.724060 0.739376 Biso 1.000000 O
O43 1.0 0.756264 0.270666 0.241345 Biso 1.000000 O
O44 1.0 0.243736 0.729335 0.758658 Biso 1.000000 O
O45 1.0 0.743734 0.770667 0.258655 Biso 1.000000 O
O46 1.0 0.256266 0.229334 0.741347 Biso 1.000000 O
O47 1.0 0.252482 0.775941 0.239375 Biso 1.000000 O
O48 1.0 0.747518 0.224060 0.760627 Biso 1.000000 O
O49 1.0 0.232642 0.108773 0.282187 Biso 1.000000 O
O50 1.0 0.767358 0.891227 0.717816 Biso 1.000000 O
O51 1.0 0.767698 0.102029 0.229034 Biso 1.000000 O
O52 1.0 0.232302 0.897972 0.770969 Biso 1.000000 O
O53 1.0 0.732301 0.602028 0.270969 Biso 1.000000 O
O54 1.0 0.267699 0.397972 0.729034 Biso 1.000000 O
O55 1.0 0.267356 0.608774 0.217814 Biso 1.000000 O
O56 1.0 0.732645 0.391227 0.782189 Biso 1.000000 O
O57 1.0 0.435048 0.433943 0.242913 Biso 1.000000 O
O58 1.0 0.564952 0.566058 0.757090 Biso 1.000000 O
O59 1.0 0.585748 0.386887 0.277838 Biso 1.000000 O
O60 1.0 0.414252 0.613113 0.722165 Biso 1.000000 O
O61 1.0 0.914251 0.886889 0.222163 Biso 1.000000 O
O62 1.0 0.085749 0.113112 0.777840 Biso 1.000000 O
O63 1.0 0.064957 0.933943 0.257089 Biso 1.000000 O
O64 1.0 0.935043 0.066057 0.742913 Biso 1.000000 O
C1 1.0 0.078907 0.465873 0.135444 Biso 1.000000 C
C2 1.0 0.921093 0.534127 0.864559 Biso 1.000000 C
C3 1.0 0.928923 0.486268 0.356913 Biso 1.000000 C
C4 1.0 0.071077 0.513733 0.643090 Biso 1.000000 C
C5 1.0 0.571073 0.986268 0.143087 Biso 1.000000 C
C6 1.0 0.428927 0.013733 0.856916 Biso 1.000000 C
C7 1.0 0.421097 0.965874 0.364559 Biso 1.000000 C
C8 1.0 0.578903 0.034127 0.635443 Biso 1.000000 C
C9 1.0 0.249024 0.258134 -0.005913 Biso 1.000000 C
C10 1.0 0.750975 0.741867 0.005913 Biso 1.000000 C
C11 1.0 0.749026 0.241866 0.494089 Biso 1.000000 C
C12 1.0 0.250974 0.758134 0.505913 Biso 1.000000 C
C13 1.0 0.278959 0.484878 0.451372 Biso 1.000000 C
C14 1.0 0.721041 0.515123 0.548630 Biso 1.000000 C
C15 1.0 0.719965 0.480074 0.050907 Biso 1.000000 C
C16 1.0 0.280036 0.519927 0.949096 Biso 1.000000 C
C17 1.0 0.780035 0.980074 0.449095 Biso 1.000000 C
C18 1.0 0.219965 0.019927 0.550907 Biso 1.000000 C
C19 1.0 0.221041 0.984878 0.048629 Biso 1.000000 C
C20 1.0 0.778959 0.015123 0.951374 Biso 1.000000 C
C21 1.0 0.276676 0.185258 0.262504 Biso 1.000000 C
C22 1.0 0.723324 0.814743 0.737499 Biso 1.000000 C
C23 1.0 0.722754 0.182053 0.236164 Biso 1.000000 C
C24 1.0 0.277246 0.817948 0.763838 Biso 1.000000 C
C25 1.0 0.777243 0.682054 0.263836 Biso 1.000000 C
C26 1.0 0.222757 0.317947 0.736167 Biso 1.000000 C
C27 1.0 0.223323 0.685259 0.237498 Biso 1.000000 C
C28 1.0 0.776677 0.314742 0.762505 Biso 1.000000 C
C29 1.0 0.499291 0.368599 0.252019 Biso 1.000000 C
C30 1.0 0.500709 0.631402 0.747984 Biso 1.000000 C
C31 1.0 0.000708 0.868603 0.247983 Biso 1.000000 C
C32 1.0 -0.000708 0.131399 0.752020 Biso 1.000000 C
C33 1.0 0.521771 0.315051 0.706985 Biso 1.000000 C
C34 1.0 0.478229 0.684950 0.293018 Biso 1.000000 C
C35 1.0 0.474628 0.312557 0.797388 Biso 1.000000 C
C36 1.0 0.525372 0.687444 0.202615 Biso 1.000000 C
C37 1.0 0.025372 0.812557 0.702616 Biso 1.000000 C
C38 1.0 0.974628 0.187444 0.297387 Biso 1.000000 C
C39 1.0 0.978231 0.815051 0.793019 Biso 1.000000 C
C40 1.0 0.021770 0.184950 0.206984 Biso 1.000000 C
C41 1.0 0.505672 0.343684 0.516850 Biso 1.000000 C
C42 1.0 0.494328 0.656317 0.483152 Biso 1.000000 C
C43 1.0 0.491482 0.339609 0.988099 Biso 1.000000 C
C44 1.0 0.508518 0.660392 0.011904 Biso 1.000000 C
C45 1.0 0.008518 0.839609 0.511905 Biso 1.000000 C
C46 1.0 0.991483 0.160392 0.488098 Biso 1.000000 C
C47 1.0 0.994327 0.843684 0.983153 Biso 1.000000 C
C48 1.0 0.005673 0.156317 0.016849 Biso 1.000000 C
C49 1.0 0.388166 0.238042 0.567823 Biso 1.000000 C
C50 1.0 0.611834 0.761959 0.432179 Biso 1.000000 C
C51 1.0 0.607506 0.233174 0.935116 Biso 1.000000 C
C52 1.0 0.392494 0.766826 0.064886 Biso 1.000000 C
C53 1.0 0.892495 0.733175 0.564888 Biso 1.000000 C
C54 1.0 0.107505 0.266826 0.435114 Biso 1.000000 C
C55 1.0 0.111834 0.738044 0.932181 Biso 1.000000 C
C56 1.0 0.888166 0.261957 0.067821 Biso 1.000000 C
H1 1.0 0.004063 0.488212 0.110558 Biso 1.000000 H
H2 1.0 0.995937 0.511789 0.889445 Biso 1.000000 H
H3 1.0 1.003076 0.509546 0.371759 Biso 1.000000 H
H4 1.0 -0.003076 0.490455 0.628243 Biso 1.000000 H
H5 1.0 0.496924 1.009546 0.128242 Biso 1.000000 H
H6 1.0 0.503077 -0.009546 0.871761 Biso 1.000000 H
H7 1.0 0.495938 0.988213 0.389444 Biso 1.000000 H
H8 1.0 0.504062 0.011788 0.610559 Biso 1.000000 H
H9 1.0 0.176537 0.283677 0.953812 Biso 1.000000 H
H10 1.0 0.823463 0.716323 0.046191 Biso 1.000000 H
H11 1.0 0.323463 0.783678 0.546192 Biso 1.000000 H
H12 1.0 0.676537 0.216323 0.453811 Biso 1.000000 H
H13 1.0 0.209542 0.521195 0.423682 Biso 1.000000 H
H14 1.0 0.790458 0.478806 0.576321 Biso 1.000000 H
H15 1.0 0.788900 0.518034 0.077629 Biso 1.000000 H
H16 1.0 0.211100 0.481967 0.922373 Biso 1.000000 H
H17 1.0 0.711099 0.018034 0.422372 Biso 1.000000 H
H18 1.0 0.288901 0.981967 0.577631 Biso 1.000000 H
H19 1.0 0.290459 0.021194 0.076320 Biso 1.000000 H
H20 1.0 0.709542 0.978807 0.923683 Biso 1.000000 H
H21 1.0 0.345406 0.171613 0.246353 Biso 1.000000 H
H22 1.0 0.654594 0.828387 0.753650 Biso 1.000000 H
H23 1.0 0.648623 0.173638 0.237923 Biso 1.000000 H
H24 1.0 0.351377 0.826363 0.762079 Biso 1.000000 H
H25 1.0 0.851376 0.673638 0.262078 Biso 1.000000 H
H26 1.0 0.148624 0.326362 0.737924 Biso 1.000000 H
H27 1.0 0.154594 0.671614 0.253649 Biso 1.000000 H
H28 1.0 0.845406 0.328387 0.746354 Biso 1.000000 H
H29 1.0 0.477494 0.287786 0.235768 Biso 1.000000 H
H30 1.0 0.522506 0.712215 0.764235 Biso 1.000000 H
H31 1.0 0.022506 0.787787 0.264234 Biso 1.000000 H
H32 1.0 -0.022505 0.212214 0.735769 Biso 1.000000 H
H33 1.0 0.409720 0.391634 0.595697 Biso 1.000000 H
H34 1.0 0.590280 0.608366 0.404306 Biso 1.000000 H
H35 1.0 0.587538 0.387034 0.908847 Biso 1.000000 H
H36 1.0 0.412462 0.612966 0.091155 Biso 1.000000 H
H37 1.0 0.912462 0.887034 0.591157 Biso 1.000000 H
H38 1.0 0.087538 0.112967 0.408846 Biso 1.000000 H
H39 1.0 0.090280 0.891635 0.904307 Biso 1.000000 H
H40 1.0 0.909720 0.108366 0.095696 Biso 1.000000 H
H41 1.0 0.562124 0.245801 0.703834 Biso 1.000000 H
H42 1.0 0.437876 0.754200 0.296169 Biso 1.000000 H
H43 1.0 0.435941 0.241661 0.798449 Biso 1.000000 H
H44 1.0 0.564059 0.758340 0.201554 Biso 1.000000 H
H45 1.0 0.064060 0.741661 0.701555 Biso 1.000000 H
H46 1.0 0.935940 0.258340 0.298447 Biso 1.000000 H
H47 1.0 0.937877 0.745801 0.796170 Biso 1.000000 H
H48 1.0 0.062124 0.254200 0.203832 Biso 1.000000 H
H49 1.0 0.569028 0.380265 0.716579 Biso 1.000000 H
H50 1.0 0.430972 0.619736 0.283424 Biso 1.000000 H
H51 1.0 0.425177 0.375743 0.789554 Biso 1.000000 H
H52 1.0 0.574823 0.624257 0.210449 Biso 1.000000 H
H53 1.0 0.074823 0.875744 0.710450 Biso 1.000000 H
H54 1.0 0.925177 0.124257 0.289552 Biso 1.000000 H
H55 1.0 0.930973 0.880266 0.783425 Biso 1.000000 H
H56 1.0 0.069027 0.119735 0.216578 Biso 1.000000 H
H57 1.0 0.554126 0.407232 0.542633 Biso 1.000000 H
H58 1.0 0.445874 0.592768 0.457369 Biso 1.000000 H
H59 1.0 0.446976 0.406785 0.965739 Biso 1.000000 H
H60 1.0 0.553024 0.593216 0.034263 Biso 1.000000 H
H61 1.0 0.053024 0.906786 0.534264 Biso 1.000000 H
H62 1.0 0.946977 0.093215 0.465738 Biso 1.000000 H
H63 1.0 0.945874 0.907233 0.957371 Biso 1.000000 H
H64 1.0 0.054126 0.092768 0.042632 Biso 1.000000 H
H65 1.0 0.454672 0.362714 0.441330 Biso 1.000000 H
H66 1.0 0.545328 0.637286 0.558672 Biso 1.000000 H
H67 1.0 0.543332 0.352836 0.064585 Biso 1.000000 H
H68 1.0 0.456668 0.647165 0.935418 Biso 1.000000 H
H69 1.0 0.956668 0.852836 0.435417 Biso 1.000000 H
H70 1.0 0.043332 0.147164 0.564586 Biso 1.000000 H
H71 1.0 0.045328 0.862715 0.058671 Biso 1.000000 H
H72 1.0 0.954672 0.137286 0.941331 Biso 1.000000 H
H73 1.0 0.544219 0.274090 0.510031 Biso 1.000000 H
H74 1.0 0.455781 0.725911 0.489971 Biso 1.000000 H
H75 1.0 0.448207 0.272824 0.991256 Biso 1.000000 H
H76 1.0 0.551793 0.727177 0.008747 Biso 1.000000 H
H77 1.0 0.051793 0.772824 0.508748 Biso 1.000000 H
H78 1.0 0.948207 0.227176 0.491255 Biso 1.000000 H
H79 1.0 0.955781 0.774090 0.989972 Biso 1.000000 H
H80 1.0 0.044219 0.225911 0.010030 Biso 1.000000 H
H81 1.0 0.340677 0.254597 0.489089 Biso 1.000000 H
H82 1.0 0.659323 0.745404 0.510913 Biso 1.000000 H
H83 1.0 0.656727 0.250037 0.012645 Biso 1.000000 H
H84 1.0 0.343273 0.749964 0.987357 Biso 1.000000 H
H85 1.0 0.843274 0.750037 0.487357 Biso 1.000000 H
H86 1.0 0.156726 0.249963 0.512646 Biso 1.000000 H
H87 1.0 0.159323 0.754597 0.010912 Biso 1.000000 H
H88 1.0 0.840677 0.245403 0.989090 Biso 1.000000 H
H89 1.0 0.348819 0.227588 0.627295 Biso 1.000000 H
H90 1.0 0.651181 0.772413 0.372708 Biso 1.000000 H
H91 1.0 0.645326 0.221759 0.874325 Biso 1.000000 H
H92 1.0 0.354674 0.778242 0.125677 Biso 1.000000 H
H93 1.0 0.854674 0.721760 0.625678 Biso 1.000000 H
H94 1.0 0.145326 0.278241 0.374324 Biso 1.000000 H
H95 1.0 0.151181 0.727589 0.872709 Biso 1.000000 H
H96 1.0 0.848819 0.272412 0.127293 Biso 1.000000 H
H97 1.0 0.429274 0.169841 0.563624 Biso 1.000000 H
H98 1.0 0.570726 0.830159 0.436378 Biso 1.000000 H
H99 1.0 0.566746 0.165496 0.942335 Biso 1.000000 H
H100 1.0 0.433254 0.834504 0.057668 Biso 1.000000 H
H101 1.0 0.933254 0.665497 0.557669 Biso 1.000000 H
H102 1.0 0.066746 0.334504 0.442334 Biso 1.000000 H
H103 1.0 0.070726 0.669842 0.936379 Biso 1.000000 H
H104 1.0 0.929274 0.330159 0.063624 Biso 1.000000 H
N1 1.0 0.453095 0.326688 0.598852 Biso 1.000000 N
N2 1.0 0.546905 0.673313 0.401150 Biso 1.000000 N
N3 1.0 0.543521 0.322771 0.905442 Biso 1.000000 N
N4 1.0 0.456480 0.677229 0.094561 Biso 1.000000 N
N5 1.0 0.956480 0.822770 0.594564 Biso 1.000000 N
N6 1.0 0.043520 0.177230 0.405439 Biso 1.000000 N
N7 1.0 0.046907 0.826688 0.901152 Biso 1.000000 N
N8 1.0 0.953093 0.173313 0.098850 Biso 1.000000 N
_chemical_name_systematic        'Y-formate framework _Phase-1'
####################################################################### 
# 
# 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_VESTA_phase_1
_database_code_depnum_ccdc_archive 'CCDC 1487103'
_audit_update_record             
;
2016-06-21 deposited with the CCDC.
2016-06-23 downloaded from the CCDC.
;


_pd_phase_name                   'XCrySDen XSF file'
_cell_length_a                   12.99160
_cell_length_b                   12.83122
_cell_length_c                   12.75121
_cell_angle_alpha                90.00202
_cell_angle_beta                 105.34843
_cell_angle_gamma                90.05276
_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
Y1 1.0 0.268919 0.064964 0.329139 Biso 1.000000 Y
Y2 1.0 0.728512 0.936214 0.669985 Biso 1.000000 Y
Y3 1.0 0.726409 0.059740 0.176613 Biso 1.000000 Y
Y4 1.0 0.268503 0.929381 0.833455 Biso 1.000000 Y
Y5 1.0 0.770646 0.561104 0.330314 Biso 1.000000 Y
Y6 1.0 0.235782 0.429779 0.685064 Biso 1.000000 Y
Y7 1.0 0.230123 0.557062 0.184635 Biso 1.000000 Y
Y8 1.0 0.770430 0.438200 0.828912 Biso 1.000000 Y
O1 1.0 0.215500 0.021148 0.971351 Biso 1.000000 O
O2 1.0 0.767345 0.964634 0.035385 Biso 1.000000 O
O3 1.0 0.793068 0.019358 0.533419 Biso 1.000000 O
O4 1.0 0.213074 0.996211 0.473341 Biso 1.000000 O
O5 1.0 0.721814 0.529826 0.971158 Biso 1.000000 O
O6 1.0 0.293693 0.479073 0.042936 Biso 1.000000 O
O7 1.0 0.292500 0.523268 0.550483 Biso 1.000000 O
O8 1.0 0.705349 0.495545 0.472471 Biso 1.000000 O
O9 1.0 0.190213 0.035526 0.138122 Biso 1.000000 O
O10 1.0 0.772994 0.959934 0.861918 Biso 1.000000 O
O11 1.0 0.807882 0.042045 0.363843 Biso 1.000000 O
O12 1.0 0.211650 0.957662 0.643705 Biso 1.000000 O
O13 1.0 0.699689 0.540245 0.139038 Biso 1.000000 O
O14 1.0 0.302756 0.463696 0.871164 Biso 1.000000 O
O15 1.0 0.292648 0.567738 0.380978 Biso 1.000000 O
O16 1.0 0.696655 0.476721 0.643885 Biso 1.000000 O
O17 1.0 0.080996 0.074172 0.294317 Biso 1.000000 O
O18 1.0 0.909133 0.955023 0.740207 Biso 1.000000 O
O19 1.0 0.910967 0.069467 0.191799 Biso 1.000000 O
O20 1.0 0.086324 0.957582 0.785500 Biso 1.000000 O
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_chemical_name_systematic        'Y-formate framework _Phase-2'
