# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# 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_MOF-isoT12(Zn)
_database_code_depnum_ccdc_archive 'CCDC 2043938'
loop_
_audit_author_name
_audit_author_address
'Ichiro Hisaki'
;Osaka University
Japan
;
_audit_update_record             
;
2020-11-12 deposited with the CCDC.	2021-04-06 downloaded from the CCDC.
;

#==============================================================================
# CHEMICAL DATA

_chemical_formula_sum            'C48.15 H18.15 O15.44 Zn3.07 [+ solvent]'
_chemical_formula_moiety         
'(C48 H18 O12) Zn3 O3 (C0.15 H0.15 O0.44 Zn0.07) [+solvent]'
_chemical_formula_weight         1044.67
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_space_group_crystal_system      tetragonal
_space_group_name_H-M_alt        'I 4/m'
_space_group_name_Hall           '-I 4'
_space_group_IT_number           87
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'-y, x, z'
'y, -x, z'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, -y+1/2, z+1/2'
'-y+1/2, x+1/2, z+1/2'
'y+1/2, -x+1/2, z+1/2'
'-x, -y, -z'
'x, y, -z'
'y, -x, -z'
'-y, x, -z'
'-x+1/2, -y+1/2, -z+1/2'
'x+1/2, y+1/2, -z+1/2'
'y+1/2, -x+1/2, -z+1/2'
'-y+1/2, x+1/2, -z+1/2'
#------------------------------------------------------------------------------
_cell_length_a                   30.86932(9)
_cell_length_b                   30.86932(9)
_cell_length_c                   46.7574(2)
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                90.0000
_cell_volume                     44555.8(3)
_cell_formula_units_Z            16
_cell_measurement_reflns_used    64582
_cell_measurement_theta_min      1.66
_cell_measurement_theta_max      31.34
_cell_measurement_temperature    100
#------------------------------------------------------------------------------
_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.05
_exptl_crystal_density_diffrn    0.623
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             8365.0
_exptl_absorpt_coefficient_mu    0.976
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_correction_T_min  0.535
_exptl_absorpt_correction_T_max  1.000

#==============================================================================
# EXPERIMENTAL DATA

_diffrn_ambient_temperature      100
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.81089
_diffrn_measurement_device_type  'SPring-8 BL40XU, EIGER X 1M(DECTRIS)'
_diffrn_reflns_number            281851
_diffrn_reflns_av_unetI/netI     0.0682
_diffrn_reflns_av_R_equivalents  0.1034
_diffrn_reflns_theta_max         33.381
_diffrn_reflns_theta_min         1.505
_diffrn_reflns_theta_full        29.113
_diffrn_measured_fraction_theta_max 0.932
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.932
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.932
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_limit_h_min       -38
_diffrn_reflns_limit_h_max       39
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_k_max       41
_diffrn_reflns_limit_l_min       -58
_diffrn_reflns_limit_l_max       61
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_reflns_number_total             27514
_reflns_number_gt                19502
_reflns_threshold_expression     F²>2.0σ(F²)
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

#==============================================================================
# REFINEMENT DATA

_refine_special_details          
;Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).,SQUEEZE
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_all          0.0743
_refine_ls_R_factor_gt           0.0567
_refine_ls_wR_factor_ref         0.1905
_refine_ls_wR_factor_gt          0.1841
_refine_ls_number_restraints     36
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         27514
_refine_ls_number_parameters     620
_refine_ls_goodness_of_fit_ref   1.087
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.1032P)²+25.0722P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.002
_refine_diff_density_max         1.56
_refine_diff_density_min         -0.76
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Table 6.1.1.4)
;
O O 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Zn Zn 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

#==============================================================================
# ATOMIC COORDINATES AND THERMAL PARAMETERS

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.05992(2) 0.23681(2) 0.500000 0.03131(11) Uani 1 2 d S T P . .
Zn2 Zn 0.08011(2) 0.33162(2) 0.500000 0.02832(11) Uani 1 2 d DS T P . .
Zn3 Zn 0.08788(2) 0.85143(2) 0.37101(2) 0.02866(9) Uani 1 1 d . . . . .
Zn4 Zn 0.28965(2) 0.37414(2) 0.17118(2) 0.02958(9) Uani 1 1 d . . . . .
Zn5 Zn 0.000000 0.500000 0.500000 0.0613(7) Uani 0.2962 4 d DS T P . .
O1 O 0.19869(7) 0.17787(6) 0.35460(4) 0.0494(5) Uani 1 1 d . . . . .
O2 O 0.16230(8) 0.14578(6) 0.39007(4) 0.0531(6) Uani 1 1 d . . . . .
O3 O 0.10638(7) 0.23386(6) 0.46957(4) 0.0465(5) Uani 1 1 d . . . . .
O4 O 0.11874(7) 0.30519(6) 0.46938(4) 0.0467(5) Uani 1 1 d . . . . .
O5 O -0.03218(8) 0.66596(7) 0.47033(5) 0.0579(6) Uani 1 1 d . . . . .
O6 O -0.02009(7) 0.73745(7) 0.46963(5) 0.0527(5) Uani 1 1 d . . . . .
O7 O 0.06309(7) 0.79841(6) 0.38978(5) 0.0508(5) Uani 1 1 d . . . . .
O8 O 0.10033(7) 0.75369(6) 0.36133(5) 0.0482(5) Uani 1 1 d . . . . .
O9 O 0.35748(8) 0.65576(7) 0.19287(4) 0.0537(6) Uani 1 1 d . . . . .
O10 O 0.37840(8) 0.61237(7) 0.15720(5) 0.0615(6) Uani 1 1 d . . . . .
O11 O 0.34792(8) 0.46049(7) 0.15796(5) 0.0574(6) Uani 1 1 d . . . . .
O12 O 0.29641(7) 0.43486(6) 0.18711(5) 0.0508(5) Uani 1 1 d . . . . .
O13 O 0.03896(10) 0.17617(8) 0.500000 0.0518(8) Uani 1 2 d S T P . .
O14 O 0.09874(13) 0.39219(9) 0.500000 0.0740(10) Uani 1 2 d DS TU P . .
O15 O 0.07084(15) 0.89807(9) 0.39653(5) 0.1305(17) Uani 1 1 d . . . . .
O16 O 0.24369(8) 0.35189(8) 0.19625(6) 0.0742(8) Uani 1 1 d . . . . .
O17 O 0.000000 0.500000 0.4533(3) 0.105(5) Uani 0.2962 2 d S TU P . .
O18 O 0.0473(4) 0.5581(3) 0.500000 0.066(3) Uani 0.2962 2 d DS TU P . .
O19 O 0.0521(4) 0.4580(3) 0.500000 0.0740(10) Uani 0.2962 2 d DS TU P . .
C1 C 0.22525(17) 0.41410(12) 0.35017(9) 0.0937(17) Uani 1 1 d . . . . .
C2 C 0.24582(17) 0.37562(12) 0.34475(10) 0.0974(18) Uani 1 1 d . . . . .
H2 H 0.266456 0.374692 0.330272 0.117 Uiso 1 1 calc R U . . .
C3 C 0.23728(15) 0.33851(11) 0.35973(9) 0.0872(15) Uani 1 1 d . . . . .
H3 H 0.253917 0.313786 0.356822 0.105 Uiso 1 1 calc R U . . .
C4 C 0.20298(14) 0.33821(11) 0.37960(8) 0.0696(11) Uani 1 1 d . . . . .
C5 C 0.18269(15) 0.37677(10) 0.38577(8) 0.0752(13) Uani 1 1 d . . . . .
H5 H 0.161402 0.377308 0.399833 0.090 Uiso 1 1 calc R U . . .
C6 C 0.19300(15) 0.41457(11) 0.37172(8) 0.0789(14) Uani 1 1 d . . . . .
C7 C 0.16911(17) 0.45374(11) 0.37833(10) 0.0915(17) Uani 1 1 d . . . . .
C8 C 0.15051(19) 0.48557(12) 0.38491(11) 0.109(2) Uani 1 1 d . . . . .
C9 C 0.12905(18) 0.52571(11) 0.39200(10) 0.0995(19) Uani 1 1 d . . . . .
C10 C 0.09834(19) 0.52890(12) 0.41318(11) 0.114(2) Uani 1 1 d . . . . .
H10 H 0.090929 0.504218 0.423480 0.137 Uiso 1 1 calc R U . . .
C11 C 0.07833(17) 0.56729(11) 0.41959(11) 0.108(2) Uani 1 1 d . . . . .
H11 H 0.058737 0.568494 0.434681 0.129 Uiso 1 1 calc R U . . .
C12 C 0.08700(14) 0.60471(10) 0.40371(8) 0.0715(12) Uani 1 1 d . . . . .
C13 C 0.1169(2) 0.60107(11) 0.38278(10) 0.122(2) Uani 1 1 d . . . . .
H13 H 0.123421 0.625592 0.372048 0.147 Uiso 1 1 calc R U . . .
C14 C 0.13863(19) 0.56291(12) 0.37634(10) 0.107(2) Uani 1 1 d . . . . .
C15 C 0.1696(2) 0.56141(13) 0.35373(12) 0.139(3) Uani 1 1 d . . . . .
C16 C 0.1930(3) 0.56187(14) 0.33351(14) 0.176(4) Uani 1 1 d . . . . .
C17 C 0.2218(3) 0.56038(14) 0.30975(14) 0.184(4) Uani 1 1 d . . . . .
C18 C 0.2277(3) 0.59580(15) 0.29221(15) 0.213(5) Uani 1 1 d . . . . .
H18 H 0.215744 0.622253 0.297532 0.256 Uiso 1 1 calc R U . . .
C19 C 0.2509(3) 0.59322(14) 0.26694(13) 0.168(4) Uani 1 1 d . . . . .
H19 H 0.252407 0.617093 0.254851 0.201 Uiso 1 1 calc R U . . .
C20 C 0.2719(2) 0.55499(12) 0.25959(10) 0.108(2) Uani 1 1 d . . . . .
C21 C 0.26820(18) 0.51994(11) 0.27788(10) 0.1033(19) Uani 1 1 d . . . . .
H21 H 0.282349 0.494254 0.273330 0.124 Uiso 1 1 calc R U . . .
C22 C 0.2437(2) 0.52210(12) 0.30300(11) 0.135(3) Uani 1 1 d . . . . .
C23 C 0.2391(2) 0.48492(12) 0.32061(11) 0.119(2) Uani 1 1 d . . . . .
C24 C 0.2339(2) 0.45283(12) 0.33444(10) 0.108(2) Uani 1 1 d . . . . .
C25 C 0.18885(11) 0.29786(9) 0.39427(7) 0.0531(8) Uani 1 1 d . . . . .
C26 C 0.19383(11) 0.25734(10) 0.38146(7) 0.0527(8) Uani 1 1 d . . . . .
H26 H 0.208912 0.255135 0.364300 0.063 Uiso 1 1 calc R U . . .
C27 C 0.17689(10) 0.22073(9) 0.39372(6) 0.0426(7) Uani 1 1 d . . . . .
C28 C 0.15464(9) 0.22331(8) 0.41938(6) 0.0401(6) Uani 1 1 d . . . . .
H28 H 0.142948 0.198468 0.427562 0.048 Uiso 1 1 calc R U . . .
C29 C 0.14984(10) 0.26309(9) 0.43285(6) 0.0407(6) Uani 1 1 d . . . . .
C30 C 0.16799(11) 0.29969(9) 0.42055(6) 0.0491(8) Uani 1 1 d . . . . .
H30 H 0.166167 0.326045 0.430112 0.059 Uiso 1 1 calc R U . . .
C31 C 0.17969(10) 0.17801(9) 0.37801(6) 0.0429(7) Uani 1 1 d . . . . .
C32 C 0.12301(9) 0.26791(9) 0.45948(6) 0.0387(6) Uani 1 1 d . . . . .
C33 C 0.06641(11) 0.64715(9) 0.41014(7) 0.0512(8) Uani 1 1 d . . . . .
C34 C 0.03615(11) 0.65263(9) 0.43169(7) 0.0516(8) Uani 1 1 d . . . . .
H34 H 0.027007 0.628762 0.442218 0.062 Uiso 1 1 calc R U . . .
C35 C 0.01922(9) 0.69337(9) 0.43780(6) 0.0404(6) Uani 1 1 d . . . . .
C36 C 0.03270(9) 0.72922(9) 0.42214(6) 0.0391(6) Uani 1 1 d . . . . .
H36 H 0.022292 0.756680 0.426570 0.047 Uiso 1 1 calc R U . . .
C37 C 0.06175(9) 0.72366(9) 0.39989(6) 0.0421(7) Uani 1 1 d . . . . .
C38 C 0.07825(11) 0.68320(9) 0.39420(7) 0.0511(8) Uani 1 1 d . . . . .
H38 H 0.097879 0.679891 0.379265 0.061 Uiso 1 1 calc R U . . .
C39 C -0.01354(10) 0.69957(9) 0.46115(6) 0.0430(7) Uani 1 1 d . . . . .
C40 C 0.07657(9) 0.76188(9) 0.38229(7) 0.0433(7) Uani 1 1 d . . . . .
C41 C 0.29733(15) 0.55081(10) 0.23315(8) 0.0732(12) Uani 1 1 d . . . . .
C42 C 0.31804(14) 0.58630(10) 0.22043(7) 0.0695(11) Uani 1 1 d . . . . .
H42 H 0.316698 0.613285 0.229228 0.083 Uiso 1 1 calc R U . . .
C43 C 0.34029(11) 0.58185(10) 0.19518(6) 0.0493(8) Uani 1 1 d . . . . .
C44 C 0.34288(10) 0.54143(9) 0.18205(6) 0.0466(7) Uani 1 1 d . . . . .
H44 H 0.358953 0.538170 0.165366 0.056 Uiso 1 1 calc R U . . .
C45 C 0.32165(11) 0.50605(9) 0.19370(7) 0.0490(7) Uani 1 1 d . . . . .
C46 C 0.29812(12) 0.51088(10) 0.21902(7) 0.0623(10) Uani 1 1 d . . . . .
H46 H 0.282924 0.487464 0.226499 0.075 Uiso 1 1 calc R U . . .
C47 C 0.36008(11) 0.61979(10) 0.18105(6) 0.0497(8) Uani 1 1 d . . . . .
C48 C 0.32186(10) 0.46371(10) 0.17845(7) 0.0454(7) Uani 1 1 d . . . . .
C49 C 0.0609(5) 0.4174(4) 0.500000 0.0740(10) Uani 0.2962 2 d DS TU P . .
H49 H 0.035979 0.400420 0.500000 0.089 Uiso 0.2962 2 calc R U P . .


#==============================================================================
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_structure_solution    'SHELXT Version 2014/4 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL Version 2018/3 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.3 (Rigaku, 2018)'
_computing_molecular_graphics    'CrystalStructure 4.3'

#==============================================================================
# MOLECULAR GEOMETRY

_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 O13 1.980(2) . ?
Zn1 O3 2.0222(19) 10_556 ?
Zn1 O3 2.0224(19) . ?
Zn1 O6 2.040(2) 2_565 ?
Zn1 O6 2.040(2) 9_566 ?
Zn1 Zn2 2.9923(5) . ?
Zn2 O14 1.956(3) . ?
Zn2 O5 2.029(2) 2_565 ?
Zn2 O5 2.029(2) 9_566 ?
Zn2 O4 2.0340(19) 10_556 ?
Zn2 O4 2.0341(19) . ?
Zn3 O15 1.942(2) . ?
Zn3 O7 2.0085(18) . ?
Zn3 O10 2.018(2) 13_565 ?
Zn3 O11 2.019(2) 16 ?
Zn3 O2 2.042(2) 4_565 ?
Zn3 Zn4 2.9839(4) 16 ?
Zn4 O16 1.964(2) . ?
Zn4 O12 2.027(2) . ?
Zn4 O9 2.0330(19) 3_655 ?
Zn4 O1 2.0400(19) 13 ?
Zn4 O8 2.0407(19) 15_455 ?
Zn5 O19 2.066(11) . ?
Zn5 O19 2.066(11) 9_566 ?
Zn5 O17 2.182(15) 9_566 ?
Zn5 O17 2.182(15) . ?
Zn5 O18 2.312(11) 9_566 ?
Zn5 O18 2.312(11) . ?
O1 C31 1.241(3) . ?
O2 C31 1.264(4) . ?
O3 C32 1.261(3) . ?
O4 C32 1.248(3) . ?
O5 C39 1.262(3) . ?
O6 C39 1.251(3) . ?
O7 C40 1.252(3) . ?
O8 C40 1.250(3) . ?
O9 C47 1.243(4) . ?
O10 C47 1.271(4) . ?
O11 C48 1.255(4) . ?
O12 C48 1.255(4) . ?
O14 C49 1.404(14) . ?
O19 C49 1.282(13) . ?
C1 C2 1.371(5) . ?
C1 C6 1.417(5) . ?
C1 C24 1.429(5) . ?
C2 C3 1.368(5) . ?
C2 H2 0.9300 . ?
C3 C4 1.409(5) . ?
C3 H3 0.9300 . ?
C4 C5 1.375(5) . ?
C4 C25 1.487(4) . ?
C5 C6 1.376(4) . ?
C5 H5 0.9300 . ?
C6 C7 1.449(5) . ?
C7 C8 1.179(5) . ?
C8 C9 1.444(5) . ?
C9 C10 1.374(5) . ?
C9 C14 1.394(5) . ?
C10 C11 1.370(5) . ?
C10 H10 0.9300 . ?
C11 C12 1.399(5) . ?
C11 H11 0.9300 . ?
C12 C13 1.351(5) . ?
C12 C33 1.487(4) . ?
C13 C14 1.388(5) . ?
C13 H13 0.9300 . ?
C14 C15 1.425(5) . ?
C15 C16 1.191(6) . ?
C16 C17 1.423(6) . ?
C17 C18 1.379(6) . ?
C17 C22 1.398(6) . ?
C18 C19 1.384(6) . ?
C18 H18 0.9300 . ?
C19 C20 1.390(6) . ?
C19 H19 0.9300 . ?
C20 C21 1.384(5) . ?
C20 C41 1.470(5) . ?
C21 C22 1.398(5) . ?
C21 H21 0.9300 . ?
C22 C23 1.420(5) . ?
C23 C24 1.194(5) . ?
C25 C30 1.388(4) . ?
C25 C26 1.395(4) . ?
C26 C27 1.371(4) . ?
C26 H26 0.9300 . ?
C27 C28 1.385(4) . ?
C27 C31 1.512(4) . ?
C28 C29 1.388(4) . ?
C28 H28 0.9300 . ?
C29 C30 1.386(4) . ?
C29 C32 1.503(4) . ?
C30 H30 0.9300 . ?
C33 C34 1.384(4) . ?
C33 C38 1.388(4) . ?
C34 C35 1.392(4) . ?
C34 H34 0.9300 . ?
C35 C36 1.391(4) . ?
C35 C39 1.500(4) . ?
C36 C37 1.384(4) . ?
C36 H36 0.9300 . ?
C37 C38 1.375(4) . ?
C37 C40 1.509(4) . ?
C38 H38 0.9300 . ?
C41 C46 1.399(5) . ?
C41 C42 1.401(4) . ?
C42 C43 1.373(4) . ?
C42 H42 0.9300 . ?
C43 C44 1.393(4) . ?
C43 C47 1.477(4) . ?
C44 C45 1.385(4) . ?
C44 H44 0.9300 . ?
C45 C46 1.397(4) . ?
C45 C48 1.489(4) . ?
C46 H46 0.9300 . ?
C49 H49 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O13 Zn1 O3 100.90(9) . 10_556 ?
O13 Zn1 O3 100.90(9) . . ?
O3 Zn1 O3 89.43(12) 10_556 . ?
O13 Zn1 O6 99.86(9) . 2_565 ?
O3 Zn1 O6 159.23(8) 10_556 2_565 ?
O3 Zn1 O6 87.43(9) . 2_565 ?
O13 Zn1 O6 99.86(9) . 9_566 ?
O3 Zn1 O6 87.43(9) 10_556 9_566 ?
O3 Zn1 O6 159.22(8) . 9_566 ?
O6 Zn1 O6 88.27(13) 2_565 9_566 ?
O13 Zn1 Zn2 172.95(10) . . ?
O3 Zn1 Zn2 84.05(6) 10_556 . ?
O3 Zn1 Zn2 84.05(6) . . ?
O6 Zn1 Zn2 75.20(6) 2_565 . ?
O6 Zn1 Zn2 75.20(6) 9_566 . ?
O14 Zn2 O5 100.32(11) . 2_565 ?
O14 Zn2 O5 100.32(11) . 9_566 ?
O5 Zn2 O5 86.25(15) 2_565 9_566 ?
O14 Zn2 O4 102.17(10) . 10_556 ?
O5 Zn2 O4 157.42(9) 2_565 10_556 ?
O5 Zn2 O4 87.77(9) 9_566 10_556 ?
O14 Zn2 O4 102.18(10) . . ?
O5 Zn2 O4 87.77(9) 2_565 . ?
O5 Zn2 O4 157.42(9) 9_566 . ?
O4 Zn2 O4 89.47(12) 10_556 . ?
O14 Zn2 Zn1 174.92(13) . . ?
O5 Zn2 Zn1 83.35(6) 2_565 . ?
O5 Zn2 Zn1 83.35(6) 9_566 . ?
O4 Zn2 Zn1 74.33(6) 10_556 . ?
O4 Zn2 Zn1 74.33(6) . . ?
O15 Zn3 O7 103.44(13) . . ?
O15 Zn3 O10 97.51(13) . 13_565 ?
O7 Zn3 O10 158.96(9) . 13_565 ?
O15 Zn3 O11 104.56(14) . 16 ?
O7 Zn3 O11 88.15(10) . 16 ?
O10 Zn3 O11 88.43(10) 13_565 16 ?
O15 Zn3 O2 97.06(14) . 4_565 ?
O7 Zn3 O2 88.49(9) . 4_565 ?
O10 Zn3 O2 87.06(10) 13_565 4_565 ?
O11 Zn3 O2 158.31(9) 16 4_565 ?
O15 Zn3 Zn4 170.49(14) . 16 ?
O7 Zn3 Zn4 85.28(6) . 16 ?
O10 Zn3 Zn4 73.69(7) 13_565 16 ?
O11 Zn3 Zn4 79.21(6) 16 16 ?
O2 Zn3 Zn4 79.16(6) 4_565 16 ?
O16 Zn4 O12 100.28(10) . . ?
O16 Zn4 O9 102.27(11) . 3_655 ?
O12 Zn4 O9 88.01(9) . 3_655 ?
O16 Zn4 O1 101.81(10) . 13 ?
O12 Zn4 O1 157.90(9) . 13 ?
O9 Zn4 O1 87.10(9) 3_655 13 ?
O16 Zn4 O8 100.76(10) . 15_455 ?
O12 Zn4 O8 88.43(9) . 15_455 ?
O9 Zn4 O8 156.97(9) 3_655 15_455 ?
O1 Zn4 O8 87.69(9) 13 15_455 ?
O16 Zn4 Zn3 173.48(9) . 15_455 ?
O12 Zn4 Zn3 79.28(6) . 15_455 ?
O9 Zn4 Zn3 84.23(6) 3_655 15_455 ?
O1 Zn4 Zn3 78.80(6) 13 15_455 ?
O8 Zn4 Zn3 72.75(6) 15_455 15_455 ?
O19 Zn5 O19 180.0 . 9_566 ?
O19 Zn5 O17 90.0 . 9_566 ?
O19 Zn5 O17 90.0 9_566 9_566 ?
O19 Zn5 O17 90.0 . . ?
O19 Zn5 O17 90.0 9_566 . ?
O17 Zn5 O17 180.0 9_566 . ?
O19 Zn5 O18 90.3(4) . 9_566 ?
O19 Zn5 O18 89.7(4) 9_566 9_566 ?
O17 Zn5 O18 90.000(2) 9_566 9_566 ?
O17 Zn5 O18 90.000(2) . 9_566 ?
O19 Zn5 O18 89.7(4) . . ?
O19 Zn5 O18 90.3(4) 9_566 . ?
O17 Zn5 O18 90.000(2) 9_566 . ?
O17 Zn5 O18 90.000(2) . . ?
O18 Zn5 O18 180.0 9_566 . ?
C31 O1 Zn4 127.37(19) . 13 ?
C31 O2 Zn3 125.64(19) . 3_655 ?
C32 O3 Zn1 120.95(18) . . ?
C32 O4 Zn2 133.88(18) . . ?
C39 O5 Zn2 122.32(19) . 9_566 ?
C39 O6 Zn1 133.01(19) . 9_566 ?
C40 O7 Zn3 119.03(18) . . ?
C40 O8 Zn4 134.48(19) . 16 ?
C47 O9 Zn4 120.15(18) . 4_565 ?
C47 O10 Zn3 134.7(2) . 13_565 ?
C48 O11 Zn3 127.2(2) . 15_455 ?
C48 O12 Zn4 127.0(2) . . ?
C49 O14 Zn2 106.5(6) . . ?
C49 O19 Zn5 141.1(11) . . ?
C2 C1 C6 117.8(3) . . ?
C2 C1 C24 122.9(3) . . ?
C6 C1 C24 119.3(3) . . ?
C3 C2 C1 122.8(3) . . ?
C3 C2 H2 118.6 . . ?
C1 C2 H2 118.6 . . ?
C2 C3 C4 119.2(3) . . ?
C2 C3 H3 120.4 . . ?
C4 C3 H3 120.4 . . ?
C5 C4 C3 118.3(3) . . ?
C5 C4 C25 119.6(3) . . ?
C3 C4 C25 122.0(3) . . ?
C4 C5 C6 121.9(3) . . ?
C4 C5 H5 119.0 . . ?
C6 C5 H5 119.0 . . ?
C5 C6 C1 119.5(3) . . ?
C5 C6 C7 119.2(3) . . ?
C1 C6 C7 121.2(3) . . ?
C8 C7 C6 177.0(6) . . ?
C7 C8 C9 177.2(4) . . ?
C10 C9 C14 117.8(3) . . ?
C10 C9 C8 122.9(3) . . ?
C14 C9 C8 119.3(3) . . ?
C11 C10 C9 122.1(3) . . ?
C11 C10 H10 119.0 . . ?
C9 C10 H10 119.0 . . ?
C10 C11 C12 120.8(3) . . ?
C10 C11 H11 119.6 . . ?
C12 C11 H11 119.6 . . ?
C13 C12 C11 116.5(3) . . ?
C13 C12 C33 120.8(3) . . ?
C11 C12 C33 122.6(3) . . ?
C12 C13 C14 123.9(3) . . ?
C12 C13 H13 118.0 . . ?
C14 C13 H13 118.0 . . ?
C13 C14 C9 118.9(3) . . ?
C13 C14 C15 120.8(3) . . ?
C9 C14 C15 120.3(3) . . ?
C16 C15 C14 174.7(8) . . ?
C15 C16 C17 177.2(6) . . ?
C18 C17 C22 118.2(4) . . ?
C18 C17 C16 121.4(4) . . ?
C22 C17 C16 120.4(4) . . ?
C17 C18 C19 122.0(4) . . ?
C17 C18 H18 119.0 . . ?
C19 C18 H18 119.0 . . ?
C18 C19 C20 120.1(4) . . ?
C18 C19 H19 119.9 . . ?
C20 C19 H19 119.9 . . ?
C21 C20 C19 118.2(3) . . ?
C21 C20 C41 119.7(3) . . ?
C19 C20 C41 122.1(3) . . ?
C20 C21 C22 121.8(4) . . ?
C20 C21 H21 119.1 . . ?
C22 C21 H21 119.1 . . ?
C21 C22 C17 119.4(4) . . ?
C21 C22 C23 120.2(4) . . ?
C17 C22 C23 120.3(3) . . ?
C24 C23 C22 176.9(8) . . ?
C23 C24 C1 176.5(8) . . ?
C30 C25 C26 117.9(3) . . ?
C30 C25 C4 120.7(3) . . ?
C26 C25 C4 121.4(3) . . ?
C27 C26 C25 121.2(3) . . ?
C27 C26 H26 119.4 . . ?
C25 C26 H26 119.4 . . ?
C26 C27 C28 120.3(3) . . ?
C26 C27 C31 119.6(3) . . ?
C28 C27 C31 120.0(3) . . ?
C27 C28 C29 119.8(3) . . ?
C27 C28 H28 120.1 . . ?
C29 C28 H28 120.1 . . ?
C30 C29 C28 119.3(3) . . ?
C30 C29 C32 119.1(3) . . ?
C28 C29 C32 121.5(2) . . ?
C29 C30 C25 121.4(3) . . ?
C29 C30 H30 119.3 . . ?
C25 C30 H30 119.3 . . ?
O1 C31 O2 126.3(3) . . ?
O1 C31 C27 117.3(3) . . ?
O2 C31 C27 116.5(3) . . ?
O4 C32 O3 125.9(3) . . ?
O4 C32 C29 117.2(2) . . ?
O3 C32 C29 116.8(2) . . ?
C34 C33 C38 118.1(3) . . ?
C34 C33 C12 122.9(3) . . ?
C38 C33 C12 119.0(3) . . ?
C33 C34 C35 120.9(3) . . ?
C33 C34 H34 119.6 . . ?
C35 C34 H34 119.6 . . ?
C36 C35 C34 119.9(3) . . ?
C36 C35 C39 118.9(2) . . ?
C34 C35 C39 121.2(2) . . ?
C37 C36 C35 119.4(3) . . ?
C37 C36 H36 120.3 . . ?
C35 C36 H36 120.3 . . ?
C38 C37 C36 119.9(3) . . ?
C38 C37 C40 119.5(3) . . ?
C36 C37 C40 120.6(3) . . ?
C37 C38 C33 121.8(3) . . ?
C37 C38 H38 119.1 . . ?
C33 C38 H38 119.1 . . ?
O6 C39 O5 125.9(3) . . ?
O6 C39 C35 117.3(2) . . ?
O5 C39 C35 116.7(2) . . ?
O8 C40 O7 126.6(3) . . ?
O8 C40 C37 116.6(3) . . ?
O7 C40 C37 116.8(3) . . ?
C46 C41 C42 118.7(3) . . ?
C46 C41 C20 119.0(3) . . ?
C42 C41 C20 122.1(3) . . ?
C43 C42 C41 121.0(3) . . ?
C43 C42 H42 119.5 . . ?
C41 C42 H42 119.5 . . ?
C42 C43 C44 119.8(3) . . ?
C42 C43 C47 120.8(3) . . ?
C44 C43 C47 119.3(3) . . ?
C45 C44 C43 120.4(3) . . ?
C45 C44 H44 119.8 . . ?
C43 C44 H44 119.8 . . ?
C44 C45 C46 119.7(3) . . ?
C44 C45 C48 120.1(3) . . ?
C46 C45 C48 120.1(3) . . ?
C45 C46 C41 120.2(3) . . ?
C45 C46 H46 119.9 . . ?
C41 C46 H46 119.9 . . ?
O9 C47 O10 125.4(3) . . ?
O9 C47 C43 118.9(3) . . ?
O10 C47 C43 115.7(3) . . ?
O12 C48 O11 126.3(3) . . ?
O12 C48 C45 117.8(3) . . ?
O11 C48 C45 116.0(3) . . ?
O19 C49 O14 135.9(14) . . ?
O19 C49 H49 112.1 . . ?
O14 C49 H49 112.1 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C6 C1 C2 C3 -1.8(9) . . . . ?
C24 C1 C2 C3 -179.6(6) . . . . ?
C1 C2 C3 C4 6.7(9) . . . . ?
C2 C3 C4 C5 -7.8(8) . . . . ?
C2 C3 C4 C25 173.2(5) . . . . ?
C3 C4 C5 C6 4.5(8) . . . . ?
C25 C4 C5 C6 -176.6(4) . . . . ?
C4 C5 C6 C1 0.3(8) . . . . ?
C4 C5 C6 C7 177.3(5) . . . . ?
C2 C1 C6 C5 -1.7(8) . . . . ?
C24 C1 C6 C5 176.2(5) . . . . ?
C2 C1 C6 C7 -178.7(5) . . . . ?
C24 C1 C6 C7 -0.8(9) . . . . ?
C14 C9 C10 C11 -1.8(10) . . . . ?
C8 C9 C10 C11 -180.0(6) . . . . ?
C9 C10 C11 C12 3.1(10) . . . . ?
C10 C11 C12 C13 -2.4(9) . . . . ?
C10 C11 C12 C33 -179.2(5) . . . . ?
C11 C12 C13 C14 0.5(10) . . . . ?
C33 C12 C13 C14 177.5(6) . . . . ?
C12 C13 C14 C9 0.6(10) . . . . ?
C12 C13 C14 C15 179.4(7) . . . . ?
C10 C9 C14 C13 0.0(10) . . . . ?
C8 C9 C14 C13 178.2(6) . . . . ?
C10 C9 C14 C15 -178.8(6) . . . . ?
C8 C9 C14 C15 -0.5(10) . . . . ?
C22 C17 C18 C19 6.6(15) . . . . ?
C16 C17 C18 C19 -171.1(10) . . . . ?
C17 C18 C19 C20 -5.0(16) . . . . ?
C18 C19 C20 C21 1.2(13) . . . . ?
C18 C19 C20 C41 -179.3(8) . . . . ?
C19 C20 C21 C22 0.6(11) . . . . ?
C41 C20 C21 C22 -178.8(6) . . . . ?
C20 C21 C22 C17 1.1(11) . . . . ?
C20 C21 C22 C23 177.3(7) . . . . ?
C18 C17 C22 C21 -4.6(13) . . . . ?
C16 C17 C22 C21 173.2(8) . . . . ?
C18 C17 C22 C23 179.2(8) . . . . ?
C16 C17 C22 C23 -3.0(13) . . . . ?
C5 C4 C25 C30 -23.8(6) . . . . ?
C3 C4 C25 C30 155.1(4) . . . . ?
C5 C4 C25 C26 152.5(4) . . . . ?
C3 C4 C25 C26 -28.6(7) . . . . ?
C30 C25 C26 C27 3.1(5) . . . . ?
C4 C25 C26 C27 -173.4(4) . . . . ?
C25 C26 C27 C28 -0.5(5) . . . . ?
C25 C26 C27 C31 174.9(3) . . . . ?
C26 C27 C28 C29 -0.6(5) . . . . ?
C31 C27 C28 C29 -176.0(3) . . . . ?
C27 C28 C29 C30 -0.9(4) . . . . ?
C27 C28 C29 C32 175.1(3) . . . . ?
C28 C29 C30 C25 3.6(5) . . . . ?
C32 C29 C30 C25 -172.6(3) . . . . ?
C26 C25 C30 C29 -4.6(5) . . . . ?
C4 C25 C30 C29 171.9(3) . . . . ?
Zn4 O1 C31 O2 -2.8(5) 13 . . . ?
Zn4 O1 C31 C27 177.33(19) 13 . . . ?
Zn3 O2 C31 O1 -14.5(5) 3_655 . . . ?
Zn3 O2 C31 C27 165.41(19) 3_655 . . . ?
C26 C27 C31 O1 2.0(4) . . . . ?
C28 C27 C31 O1 177.5(3) . . . . ?
C26 C27 C31 O2 -177.9(3) . . . . ?
C28 C27 C31 O2 -2.5(4) . . . . ?
Zn2 O4 C32 O3 -10.1(5) . . . . ?
Zn2 O4 C32 C29 168.9(2) . . . . ?
Zn1 O3 C32 O4 11.9(4) . . . . ?
Zn1 O3 C32 C29 -167.14(19) . . . . ?
C30 C29 C32 O4 -0.6(4) . . . . ?
C28 C29 C32 O4 -176.6(3) . . . . ?
C30 C29 C32 O3 178.5(3) . . . . ?
C28 C29 C32 O3 2.5(4) . . . . ?
C13 C12 C33 C34 -178.9(5) . . . . ?
C11 C12 C33 C34 -2.1(7) . . . . ?
C13 C12 C33 C38 0.3(7) . . . . ?
C11 C12 C33 C38 177.0(5) . . . . ?
C38 C33 C34 C35 -2.1(5) . . . . ?
C12 C33 C34 C35 177.0(4) . . . . ?
C33 C34 C35 C36 0.0(5) . . . . ?
C33 C34 C35 C39 -179.9(3) . . . . ?
C34 C35 C36 C37 2.3(5) . . . . ?
C39 C35 C36 C37 -177.7(3) . . . . ?
C35 C36 C37 C38 -2.5(5) . . . . ?
C35 C36 C37 C40 179.3(3) . . . . ?
C36 C37 C38 C33 0.4(5) . . . . ?
C40 C37 C38 C33 178.6(3) . . . . ?
C34 C33 C38 C37 2.0(5) . . . . ?
C12 C33 C38 C37 -177.2(3) . . . . ?
Zn1 O6 C39 O5 0.6(5) 9_566 . . . ?
Zn1 O6 C39 C35 -179.9(2) 9_566 . . . ?
Zn2 O5 C39 O6 3.6(5) 9_566 . . . ?
Zn2 O5 C39 C35 -176.0(2) 9_566 . . . ?
C36 C35 C39 O6 -15.3(4) . . . . ?
C34 C35 C39 O6 164.6(3) . . . . ?
C36 C35 C39 O5 164.3(3) . . . . ?
C34 C35 C39 O5 -15.8(5) . . . . ?
Zn4 O8 C40 O7 -4.0(5) 16 . . . ?
Zn4 O8 C40 C37 174.31(19) 16 . . . ?
Zn3 O7 C40 O8 -10.2(4) . . . . ?
Zn3 O7 C40 C37 171.4(2) . . . . ?
C38 C37 C40 O8 6.8(4) . . . . ?
C36 C37 C40 O8 -175.0(3) . . . . ?
C38 C37 C40 O7 -174.7(3) . . . . ?
C36 C37 C40 O7 3.5(4) . . . . ?
C21 C20 C41 C46 33.3(8) . . . . ?
C19 C20 C41 C46 -146.1(7) . . . . ?
C21 C20 C41 C42 -151.8(5) . . . . ?
C19 C20 C41 C42 28.8(10) . . . . ?
C46 C41 C42 C43 -2.7(7) . . . . ?
C20 C41 C42 C43 -177.7(5) . . . . ?
C41 C42 C43 C44 -0.7(6) . . . . ?
C41 C42 C43 C47 176.7(4) . . . . ?
C42 C43 C44 C45 2.7(5) . . . . ?
C47 C43 C44 C45 -174.8(3) . . . . ?
C43 C44 C45 C46 -1.0(5) . . . . ?
C43 C44 C45 C48 175.5(3) . . . . ?
C44 C45 C46 C41 -2.5(6) . . . . ?
C48 C45 C46 C41 -179.0(4) . . . . ?
C42 C41 C46 C45 4.3(7) . . . . ?
C20 C41 C46 C45 179.4(4) . . . . ?
Zn4 O9 C47 O10 10.8(5) 4_565 . . . ?
Zn4 O9 C47 C43 -168.7(2) 4_565 . . . ?
Zn3 O10 C47 O9 3.2(6) 13_565 . . . ?
Zn3 O10 C47 C43 -177.3(2) 13_565 . . . ?
C42 C43 C47 O9 2.3(5) . . . . ?
C44 C43 C47 O9 179.7(3) . . . . ?
C42 C43 C47 O10 -177.2(4) . . . . ?
C44 C43 C47 O10 0.2(5) . . . . ?
Zn4 O12 C48 O11 0.6(5) . . . . ?
Zn4 O12 C48 C45 -179.3(2) . . . . ?
Zn3 O11 C48 O12 9.6(5) 15_455 . . . ?
Zn3 O11 C48 C45 -170.5(2) 15_455 . . . ?
C44 C45 C48 O12 -168.1(3) . . . . ?
C46 C45 C48 O12 8.4(5) . . . . ?
C44 C45 C48 O11 12.0(5) . . . . ?
C46 C45 C48 O11 -171.5(3) . . . . ?
Zn5 O19 C49 O14 180.0 . . . . ?
Zn2 O14 C49 O19 180.0 . . . . ?


#==============================================================================
# Additional structures and associated data_? identifiers
# should be added at this point if there is more than one 
# structure analysis in the CIF.





#==============================================================================
#     End of CIF
#==============================================================================
_chemical_name_systematic        
'hexadehydrotribenzo[12]annulene tris(isophthalate) zinc complex'
_chemical_name_common            MOF-isoT12-Zn
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: N,N-dimethylformamide'
