# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# 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 1872750'
_audit_update_record             
;
2018-10-11 deposited with the CCDC.
2019-01-21 downloaded from the CCDC.
;
_cell_length_a                   24.42800
_cell_length_b                   5.07720
_cell_length_c                   25.04900
_cell_angle_alpha                90
_cell_angle_beta                 109.56000
_cell_angle_gamma                90
_space_group_name_H-M_alt        'P 21'
_space_group_IT_number           4

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -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_U_iso_or_equiv
_atom_site_type_symbol
C1 1.0 0.1825(10) 0.163(2) 0.3429(11) Uiso 1.116873 C
C2 1.0 0.1736(10) 0.204(3) 0.3933(13) Uiso 1.264436 C
C3 1.0 0.1218(10) 0.141(3) 0.3989(13) Uiso 1.363616 C
C4 1.0 0.0775(10) 0.0566(18) 0.3522(13) Uiso 1.268124 C
C5 1.0 0.0860(11) 0.0112(15) 0.3019(13) Uiso 1.120108 C
C6 1.0 0.1393(10) 0.0726(13) 0.2970(13) Uiso 1.055955 C
N7 1.0 0.0275(11) 0.068(3) 0.3602(13) Uiso 1.317714 N
N8 1.0 0.0112(13) 0.401(5) 0.6562(13) Uiso 1.347261 N
C9 1.0 0.0637(14) 0.325(6) 0.6822(14) Uiso 1.247982 C
C10 1.0 0.1073(15) 0.395(8) 0.6630(13) Uiso 1.302189 C
C11 1.0 0.1614(17) 0.293(9) 0.6863(15) Uiso 1.254593 C
C12 1.0 0.175(2) 0.122(10) 0.7290(16) Uiso 1.150276 C
C13 1.0 0.131(2) 0.045(9) 0.7475(17) Uiso 1.141970 C
C14 1.0 0.0764(17) 0.146(7) 0.7246(16) Uiso 1.187052 C
C15 1.0 0.0283(17) 0.011(6) 0.7405(18) Uiso 1.246288 C
C16 1.0 0.9550(18) 0.473(7) 0.196(2) Uiso 1.029347 C
C17 1.0 0.0967(13) 0.552(8) 0.6089(13) Uiso 1.509020 C
C18 1.0 0.9110(13) 0.341(7) 0.3790(13) Uiso 1.345299 C
C19 1.0 0.230(2) 0.056(12) 0.7570(18) Uiso 1.008527 C
C20 1.0 0.247(2) 0.032(13) 0.8140(18) Uiso 0.795794 C
C21 1.0 0.697(2) 0.491(15) 0.155(2) Uiso 0.553825 C
C22 1.0 0.657(3) 0.468(16) 0.180(2) Uiso 0.599672 C
C23 1.0 0.674(2) 0.478(15) 0.238(2) Uiso 0.883279 C
C24 1.0 0.269(2) 0.017(13) 0.7310(18) Uiso 1.087707 C
C25 1.0 0.597(3) 0.376(19) 0.146(2) Uiso 0.399452 C
C26 1.0 0.558(3) 0.61(2) 0.119(2) Uiso 0.132675 C
C27 1.0 0.521(3) 0.69(2) 0.1540(18) Uiso 0.199451 C
C28 1.0 0.439(3) 0.257(19) 0.7850(16) Uiso 0.483059 C
O29 1.0 0.0409(13) 0.933(4) 0.2536(13) Uiso 1.017905 O
N30 1.0 0.1420(11) 0.017(3) 0.2475(13) Uiso 0.952955 N
C31 1.0 0.1308(9) 0.403(5) 0.1826(13) Uiso 0.697894 C
N32 1.0 0.1288(10) 0.178(4) 0.2061(13) Uiso 0.808725 N
C33 1.0 0.1821(10) 0.536(5) 0.1892(13) Uiso 0.682157 C
C34 1.0 0.1828(13) 0.746(6) 0.1568(15) Uiso 0.575113 C
C35 1.0 0.1365(13) 0.841(8) 0.1173(16) Uiso 0.566397 C
C36 1.0 0.0854(13) 0.716(8) 0.1109(15) Uiso 0.521249 C
C37 1.0 0.0825(10) 0.501(7) 0.1423(14) Uiso 0.583243 C
C38 1.0 0.0251(11) 0.360(8) 0.1289(14) Uiso 0.605216 C
C39 1.0 0.0155(11) 0.168(10) 0.0801(15) Uiso 0.550854 C
C40 1.0 0.2407(10) 0.447(5) 0.2292(13) Uiso 0.729687 C
C41 1.0 0.2664(13) 0.663(5) 0.2738(13) Uiso 0.711867 C
C42 1.0 0.1420(15) 0.029(9) 0.080(2) Uiso 0.488146 C
C43 1.0 0.1860(17) 0.206(9) 0.097(2) Uiso 0.513283 C
C44 1.0 0.203(2) 0.346(10) 0.059(2) Uiso 0.526016 C
C45 1.0 0.175(2) 0.316(12) 0.003(2) Uiso 0.534212 C
C46 1.0 0.1300(17) 0.143(12) 0.986(2) Uiso 0.509075 C
C47 1.0 0.1140(15) 0.003(11) 0.025(2) Uiso 0.463009 C
C48 1.0 0.813(2) 0.000(13) 0.039(3) Uiso 0.580279 C
C49 1.0 0.753(2) 0.123(13) 0.011(3) Uiso 0.630553 C
C50 1.0 0.293(2) 0.411(13) 0.998(3) Uiso 0.580279 C
C51 1.0 0.351(2) 0.544(14) 0.014(3) Uiso 0.534541 C
O52 1.0 0.2381(10) 0.207(4) 0.3415(11) Uiso 1.041879 O
O53 1.0 0.1077(10) 0.195(4) 0.4473(13) Uiso 1.557447 O
N54 1.0 0.2170(10) 0.328(5) 0.4299(13) Uiso 1.287802 N
N55 1.0 0.2300(11) 0.304(7) 0.4832(13) Uiso 1.474092 N
C56 1.0 0.2758(13) 0.413(9) 0.5186(14) Uiso 1.466163 C
C57 1.0 0.3281(13) 0.304(10) 0.5203(14) Uiso 1.424070 C
C58 1.0 0.3785(15) 0.395(12) 0.5588(15) Uiso 1.401092 C
C59 1.0 0.6202(15) 0.086(13) 0.4048(16) Uiso 1.425200 C
C60 1.0 0.6716(14) 0.196(12) 0.4080(17) Uiso 1.508621 C
C61 1.0 0.7224(13) 0.109(10) 0.4433(15) Uiso 1.494059 C
C62 1.0 0.3348(13) 0.107(9) 0.4775(13) Uiso 1.361601 C
C63 1.0 0.3554(13) 0.250(9) 0.4342(13) Uiso 1.107770 C
C64 1.0 0.7745(13) 0.232(9) 0.4343(16) Uiso 1.635430 C
C65 1.0 0.1732(11) 0.714(7) 0.5127(15) Uiso 1.517114 C
C66 1.0 0.5684(17) 0.183(15) 0.3709(18) Uiso 1.371369 C
C67 1.0 0.5389(18) 0.067(17) 0.321(2) Uiso 1.565522 C
C68 1.0 0.491(2) 0.179(19) 0.285(2) Uiso 1.482899 C
C69 1.0 0.470(2) 0.405(19) 0.298(2) Uiso 1.204428 C
C70 1.0 0.500(2) 0.524(17) 0.348(2) Uiso 1.062899 C
C71 1.0 0.548(2) 0.410(15) 0.384(2) Uiso 1.135467 C
C72 1.0 0.408(2) 0.49(2) 0.264(2) Uiso 1.037542 C
C73 1.0 0.406(3) 0.59(2) 0.206(3) Uiso 1.245847 C
C74 1.0 0.407(2) 0.37(2) 0.167(3) Uiso 1.529126 C
C75 1.0 0.365(3) 0.15(2) 0.172(2) Uiso 1.491695 C

