# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry A.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# 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_FDCMOF_sq
_audit_block_doi                 10.5517/ccdc.csd.cc2h6l0b
_database_code_depnum_ccdc_archive 'CCDC 2300231'
loop_
_audit_author_name
_audit_author_address
'Dohyun Moon'
;Pohang Light Source II
South Korea
;
_audit_update_record             
;
2023-10-10 deposited with the CCDC.	2023-11-27 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/3
_shelx_SHELXL_version_number     2019/3
_chemical_name_systematic        Zn5FDC-DEF
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C70 H56 N2 O20 Zn5'
_chemical_formula_sum            'C70 H56 N2 O20 Zn5'
_chemical_formula_weight         1572.01

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0030 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0059 0.0032 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0105 0.0059 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2992 1.4004 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           56
_space_group_name_H-M_alt        'P c c n'
_space_group_name_Hall           '-P 2ab 2ac'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y+1/2, z'
'-x, y+1/2, -z+1/2'
'x+1/2, -y, -z+1/2'
'-x, -y, -z'
'x-1/2, y-1/2, -z'
'x, -y-1/2, z-1/2'
'-x-1/2, y, z-1/2'

_cell_length_a                   23.260(5)
_cell_length_b                   26.336(5)
_cell_length_c                   31.857(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     19515(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    220(2)
_cell_measurement_reflns_used    461240
_cell_measurement_theta_min      0.401
_cell_measurement_theta_max      33.749

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    0.535
_exptl_crystal_F_000             3200
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.087
_exptl_crystal_size_mid          0.081
_exptl_crystal_size_min          0.069
_exptl_absorpt_coefficient_mu    0.606
_shelx_estimated_absorpt_T_min   0.949
_shelx_estimated_absorpt_T_max   0.959
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.519
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   
'HKL3000sm Scalepack(Otwinowski et.al,2003)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      220(2)
_diffrn_radiation_wavelength     0.700
_diffrn_radiation_type           synchrotron
_diffrn_source                   'PLSII 2D bending magnet'
_diffrn_measurement_device_type  'Rayonix MX225HS CCD area detector'
_diffrn_measurement_method       'omega scan'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            43139
_diffrn_reflns_av_unetI/netI     0.0196
_diffrn_reflns_av_R_equivalents  0.0119
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_l_min       -41
_diffrn_reflns_limit_l_max       41
_diffrn_reflns_theta_min         1.471
_diffrn_reflns_theta_max         27.000
_diffrn_reflns_theta_full        24.835
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             22282
_reflns_number_gt                17928
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       
'PAL BL2D-SMDC Program(Shin et.al, 2016)'
_computing_cell_refinement       'HKL3000sm(Otwinowski & Minor, 1997)'
_computing_data_reduction        'HKL3000sm(Otwinowski & Minor, 1997)'
_computing_structure_solution    'SHELXT-2018(Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018(Sheldrick, 2018)'
_computing_molecular_graphics    'DIAMOND 4(Putx&Brandenburg, 2014)'
_computing_publication_material  'publCIF(Westrip, 2010)'
_refine_special_details          SQUEEZE
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1119P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         22282
_refine_ls_number_parameters     441
_refine_ls_number_restraints     97
_refine_ls_R_factor_all          0.0510
_refine_ls_R_factor_gt           0.0453
_refine_ls_wR_factor_ref         0.1530
_refine_ls_wR_factor_gt          0.1499
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_restrained_S_all      1.090
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000

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 0.21545(2) 0.65640(2) 0.31903(2) 0.05149(7) Uani 1 1 d . . . . .
Zn2 Zn 0.250000 0.750000 0.75039(2) 0.04597(8) Uani 1 2 d S T P . .
Zn3 Zn 0.38260(2) 0.72277(2) 0.76733(2) 0.05234(7) Uani 1 1 d . . . . .
O6 O 0.43914(7) 0.76748(7) 0.79320(6) 0.0985(5) Uani 1 1 d D U . . .
N1 N 0.46838(18) 0.83750(16) 0.82988(15) 0.2000(16) Uani 1 1 d D U . . .
C16 C 0.42957(16) 0.80661(12) 0.81403(10) 0.1223(10) Uani 1 1 d D U . . .
H16 H 0.390830 0.814870 0.818914 0.147 Uiso 1 1 calc R U . . .
C17 C 0.4485(3) 0.8833(2) 0.8522(2) 0.265(3) Uani 1 1 d D U . . .
H17A H 0.406558 0.886053 0.850533 0.318 Uiso 1 1 calc R U . . .
H17B H 0.465486 0.913773 0.839603 0.318 Uiso 1 1 calc R U . . .
C18 C 0.4671(4) 0.8780(5) 0.8963(2) 0.392(5) Uani 1 1 d D U . . .
H18A H 0.434624 0.867604 0.913430 0.588 Uiso 1 1 calc R U . . .
H18B H 0.481593 0.910318 0.906402 0.588 Uiso 1 1 calc R U . . .
H18C H 0.497189 0.852618 0.898197 0.588 Uiso 1 1 calc R U . . .
C19 C 0.5313(2) 0.8307(3) 0.8168(3) 0.280(3) Uani 1 1 d D U . . .
H19A H 0.553495 0.827918 0.842793 0.336 Uiso 1 1 calc R U . . .
H19B H 0.533713 0.797572 0.802914 0.336 Uiso 1 1 calc R U . . .
C20 C 0.5624(4) 0.8665(5) 0.7899(3) 0.462(6) Uani 1 1 d D U . . .
H20A H 0.557456 0.856889 0.760763 0.693 Uiso 1 1 calc R U . . .
H20B H 0.602999 0.865708 0.797004 0.693 Uiso 1 1 calc R U . . .
H20C H 0.547536 0.900451 0.794274 0.693 Uiso 1 1 calc R U . . .
O1 O 0.19179(5) 0.72247(4) 0.29629(3) 0.0478(2) Uani 1 1 d D . . . .
H1O1 H 0.1836(9) 0.7469(6) 0.3149(5) 0.072 Uiso 1 1 d D U . . .
O2 O 0.23066(6) 0.65982(5) 0.37953(4) 0.0687(3) Uani 1 1 d . . . . .
O3 O 0.30475(6) 0.70292(5) 0.35421(4) 0.0723(3) Uani 1 1 d . . . . .
O4 O 0.29616(6) 0.71154(5) 0.70484(4) 0.0684(3) Uani 1 1 d . . . . .
O5 O 0.38898(5) 0.73244(5) 0.70688(4) 0.0621(3) Uani 1 1 d . . . . .
O7 O 0.27080(5) 0.62161(5) 0.28341(4) 0.0659(3) Uani 1 1 d . . . . .
O8 O 0.30695(5) 0.68889(4) 0.25020(4) 0.0575(3) Uani 1 1 d . . . . .
O9 O 0.58620(6) 0.34587(5) 0.22498(5) 0.0820(4) Uani 1 1 d . . . . .
O10 O 0.64814(6) 0.38916(5) 0.18513(4) 0.0693(3) Uani 1 1 d . . . . .
C1 C 0.27636(9) 0.68575(7) 0.38435(6) 0.0644(4) Uani 1 1 d . . . . .
C2 C 0.29739(8) 0.69489(7) 0.42812(6) 0.0648(4) Uani 1 1 d . . . . .
C3 C 0.26479(8) 0.67957(8) 0.46269(6) 0.0646(4) Uani 1 1 d . . . . .
H3 H 0.229376 0.663061 0.458707 0.078 Uiso 1 1 calc R U . . .
C4 C 0.28475(8) 0.68875(8) 0.50247(5) 0.0641(4) Uani 1 1 d . . . . .
C5 C 0.25796(8) 0.67686(8) 0.54446(6) 0.0675(5) Uani 1 1 d . . . . .
H5A H 0.220497 0.693487 0.547489 0.081 Uiso 1 1 calc R U . . .
H5B H 0.253193 0.640176 0.548286 0.081 Uiso 1 1 calc R U . . .
C6 C 0.30103(8) 0.69813(7) 0.57503(5) 0.0612(4) Uani 1 1 d . . . . .
C7 C 0.29901(8) 0.69984(7) 0.61840(5) 0.0604(4) Uani 1 1 d . . . . .
H7 H 0.266978 0.686894 0.632865 0.072 Uiso 1 1 calc R U . . .
C8 C 0.34490(8) 0.72095(7) 0.64046(5) 0.0604(4) Uani 1 1 d . . . . .
C9 C 0.39210(9) 0.74041(10) 0.61892(6) 0.0786(6) Uani 1 1 d . . . . .
H9 H 0.423185 0.754098 0.634011 0.094 Uiso 1 1 calc R U . . .
C10 C 0.39364(10) 0.73979(10) 0.57542(6) 0.0840(6) Uani 1 1 d . . . . .
H10 H 0.425044 0.753689 0.560824 0.101 Uiso 1 1 calc R U . . .
C11 C 0.34798(8) 0.71827(8) 0.55388(6) 0.0688(5) Uani 1 1 d . . . . .
C12 C 0.33756(9) 0.71282(9) 0.50833(6) 0.0715(5) Uani 1 1 d . . . . .
C13 C 0.37005(10) 0.72866(10) 0.47386(7) 0.0873(7) Uani 1 1 d . . . . .
H13 H 0.405223 0.745604 0.477748 0.105 Uiso 1 1 calc R U . . .
C14 C 0.34980(10) 0.71910(9) 0.43446(6) 0.0821(6) Uani 1 1 d . . . . .
H14 H 0.371743 0.729089 0.411094 0.099 Uiso 1 1 calc R U . . .
C15 C 0.34323(8) 0.72209(6) 0.68734(6) 0.0586(4) Uani 1 1 d . . . . .
C21 C 0.30801(8) 0.64335(6) 0.26066(5) 0.0557(4) Uani 1 1 d . . . . .
C22 C 0.35699(8) 0.61102(7) 0.24586(6) 0.0644(4) Uani 1 1 d . . . . .
C23 C 0.36128(10) 0.56103(8) 0.25862(7) 0.0781(6) Uani 1 1 d . . . . .
H23 H 0.332888 0.546707 0.275956 0.094 Uiso 1 1 calc R U . . .
C24 C 0.40767(10) 0.53230(8) 0.24566(8) 0.0821(6) Uani 1 1 d . . . . .
C25 C 0.42154(12) 0.47784(9) 0.25570(10) 0.1081(10) Uani 1 1 d . . . . .
H25A H 0.391893 0.454816 0.244951 0.130 Uiso 1 1 calc R U . . .
H25B H 0.425870 0.472630 0.285992 0.130 Uiso 1 1 calc R U . . .
C26 C 0.47838(10) 0.47044(8) 0.23280(8) 0.0848(7) Uani 1 1 d . . . . .
C27 C 0.51283(10) 0.42808(8) 0.23050(8) 0.0846(7) Uani 1 1 d . . . . .
H27 H 0.501981 0.397958 0.244202 0.102 Uiso 1 1 calc R U . . .
C28 C 0.56418(9) 0.43012(7) 0.20760(7) 0.0718(5) Uani 1 1 d . . . . .
C29 C 0.57888(10) 0.47501(8) 0.18654(8) 0.0881(7) Uani 1 1 d . . . . .
H29 H 0.612575 0.475998 0.170264 0.106 Uiso 1 1 calc R U . . .
C30 C 0.54509(10) 0.51743(8) 0.18924(9) 0.0931(8) Uani 1 1 d . . . . .
H30 H 0.556058 0.547639 0.175719 0.112 Uiso 1 1 calc R U . . .
C31 C 0.49431(9) 0.51528(7) 0.21224(7) 0.0784(6) Uani 1 1 d . . . . .
C32 C 0.44955(9) 0.55337(7) 0.22023(7) 0.0766(5) Uani 1 1 d . . . . .
C33 C 0.44574(10) 0.60379(8) 0.20741(8) 0.0872(7) Uani 1 1 d . . . . .
H33 H 0.474502 0.618257 0.190488 0.105 Uiso 1 1 calc R U . . .
C34 C 0.39896(9) 0.63211(7) 0.22002(7) 0.0748(5) Uani 1 1 d . . . . .
H34 H 0.395361 0.665980 0.211088 0.090 Uiso 1 1 calc R U . . .
C35 C 0.60281(8) 0.38490(7) 0.20557(6) 0.0648(4) Uani 1 1 d . . . . .


_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 O7 1.9456(13) . ?
Zn1 O2 1.9614(13) . ?
Zn1 O1 1.9633(11) . ?
Zn1 O10 1.9770(13) 4_465 ?
Zn2 O4 2.0698(12) . ?
Zn2 O4 2.0698(12) 2_565 ?
Zn2 O8 2.0844(11) 8_656 ?
Zn2 O8 2.0844(11) 7_576 ?
Zn2 O1 2.1208(11) 8_656 ?
Zn2 O1 2.1208(11) 7_576 ?
Zn3 O5 1.9482(13) . ?
Zn3 O6 1.9482(16) . ?
Zn3 O1 1.9609(12) 8_656 ?
Zn3 O9 1.9633(13) 5_666 ?
O6 C16 1.246(3) . ?
N1 C16 1.316(4) . ?
N1 C17 1.473(5) . ?
N1 C19 1.532(6) . ?
C16 H16 0.9400 . ?
C17 C18 1.479(7) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C18 H18C 0.9700 . ?
C19 C20 1.463(8) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C20 H20C 0.9700 . ?
O1 H1O1 0.896(9) . ?
O2 C1 1.273(2) . ?
O3 C1 1.250(2) . ?
O4 C15 1.260(2) . ?
O5 C15 1.263(2) . ?
O7 C21 1.266(2) . ?
O8 C21 1.245(2) . ?
O9 C35 1.260(2) . ?
O10 C35 1.244(2) . ?
C1 C2 1.497(3) . ?
C2 C14 1.390(3) . ?
C2 C3 1.397(3) . ?
C3 C4 1.371(3) . ?
C3 H3 0.9400 . ?
C4 C12 1.395(3) . ?
C4 C5 1.508(2) . ?
C5 C6 1.505(3) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C6 C7 1.383(2) . ?
C6 C11 1.388(3) . ?
C7 C8 1.394(3) . ?
C7 H7 0.9400 . ?
C8 C9 1.392(3) . ?
C8 C15 1.494(2) . ?
C9 C10 1.387(3) . ?
C9 H9 0.9400 . ?
C10 C11 1.386(3) . ?
C10 H10 0.9400 . ?
C11 C12 1.478(3) . ?
C12 C13 1.397(3) . ?
C13 C14 1.364(3) . ?
C13 H13 0.9400 . ?
C14 H14 0.9400 . ?
C21 C22 1.498(2) . ?
C22 C23 1.381(3) . ?
C22 C34 1.393(3) . ?
C23 C24 1.381(3) . ?
C23 H23 0.9400 . ?
C24 C32 1.383(3) . ?
C24 C25 1.504(3) . ?
C25 C26 1.522(3) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C26 C27 1.376(3) . ?
C26 C31 1.400(3) . ?
C27 C28 1.401(3) . ?
C27 H27 0.9400 . ?
C28 C29 1.402(3) . ?
C28 C35 1.493(2) . ?
C29 C30 1.369(3) . ?
C29 H29 0.9400 . ?
C30 C31 1.391(3) . ?
C30 H30 0.9400 . ?
C31 C32 1.468(2) . ?
C32 C33 1.392(3) . ?
C33 C34 1.379(3) . ?
C33 H33 0.9400 . ?
C34 H34 0.9400 . ?

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
O7 Zn1 O2 118.38(6) . . ?
O7 Zn1 O1 112.80(5) . . ?
O2 Zn1 O1 111.87(5) . . ?
O7 Zn1 O10 101.48(6) . 4_465 ?
O2 Zn1 O10 103.69(6) . 4_465 ?
O1 Zn1 O10 106.92(5) . 4_465 ?
O4 Zn2 O4 90.98(8) . 2_565 ?
O4 Zn2 O8 87.12(5) . 8_656 ?
O4 Zn2 O8 92.65(5) 2_565 8_656 ?
O4 Zn2 O8 92.65(5) . 7_576 ?
O4 Zn2 O8 87.12(5) 2_565 7_576 ?
O8 Zn2 O8 179.67(6) 8_656 7_576 ?
O4 Zn2 O1 89.14(5) . 8_656 ?
O4 Zn2 O1 169.08(4) 2_565 8_656 ?
O8 Zn2 O1 98.26(5) 8_656 8_656 ?
O8 Zn2 O1 81.97(5) 7_576 8_656 ?
O4 Zn2 O1 169.08(4) . 7_576 ?
O4 Zn2 O1 89.14(5) 2_565 7_576 ?
O8 Zn2 O1 81.97(5) 8_656 7_576 ?
O8 Zn2 O1 98.26(5) 7_576 7_576 ?
O1 Zn2 O1 92.81(6) 8_656 7_576 ?
O5 Zn3 O6 106.72(7) . . ?
O5 Zn3 O1 122.20(5) . 8_656 ?
O6 Zn3 O1 113.53(6) . 8_656 ?
O5 Zn3 O9 102.44(6) . 5_666 ?
O6 Zn3 O9 104.73(8) . 5_666 ?
O1 Zn3 O9 105.29(5) 8_656 5_666 ?
C16 O6 Zn3 127.2(2) . . ?
C16 N1 C17 118.4(4) . . ?
C16 N1 C19 118.6(4) . . ?
C17 N1 C19 121.7(4) . . ?
O6 C16 N1 126.4(4) . . ?
O6 C16 H16 116.8 . . ?
N1 C16 H16 116.8 . . ?
N1 C17 C18 106.9(6) . . ?
N1 C17 H17A 110.4 . . ?
C18 C17 H17A 110.4 . . ?
N1 C17 H17B 110.4 . . ?
C18 C17 H17B 110.4 . . ?
H17A C17 H17B 108.6 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C20 C19 N1 123.9(8) . . ?
C20 C19 H19A 106.4 . . ?
N1 C19 H19A 106.4 . . ?
C20 C19 H19B 106.4 . . ?
N1 C19 H19B 106.4 . . ?
H19A C19 H19B 106.4 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
Zn3 O1 Zn1 115.13(5) 8_655 . ?
Zn3 O1 Zn2 103.74(5) 8_655 7_575 ?
Zn1 O1 Zn2 112.24(5) . 7_575 ?
Zn3 O1 H1O1 97.0(13) 8_655 . ?
Zn1 O1 H1O1 116.8(13) . . ?
Zn2 O1 H1O1 110.3(13) 7_575 . ?
C1 O2 Zn1 107.09(11) . . ?
C15 O4 Zn2 130.78(11) . . ?
C15 O5 Zn3 113.26(11) . . ?
C21 O7 Zn1 124.99(11) . . ?
C21 O8 Zn2 139.08(12) . 7_575 ?
C35 O9 Zn3 134.33(13) . 5_666 ?
C35 O10 Zn1 130.65(12) . 4_565 ?
O3 C1 O2 122.86(17) . . ?
O3 C1 C2 118.97(18) . . ?
O2 C1 C2 118.15(16) . . ?
C14 C2 C3 119.60(18) . . ?
C14 C2 C1 119.70(17) . . ?
C3 C2 C1 120.69(17) . . ?
C4 C3 C2 119.61(18) . . ?
C4 C3 H3 120.2 . . ?
C2 C3 H3 120.2 . . ?
C3 C4 C12 120.13(17) . . ?
C3 C4 C5 130.02(17) . . ?
C12 C4 C5 109.85(16) . . ?
C6 C5 C4 102.79(15) . . ?
C6 C5 H5A 111.2 . . ?
C4 C5 H5A 111.2 . . ?
C6 C5 H5B 111.2 . . ?
C4 C5 H5B 111.2 . . ?
H5A C5 H5B 109.1 . . ?
C7 C6 C11 119.94(17) . . ?
C7 C6 C5 129.47(17) . . ?
C11 C6 C5 110.59(15) . . ?
C6 C7 C8 119.38(16) . . ?
C6 C7 H7 120.3 . . ?
C8 C7 H7 120.3 . . ?
C9 C8 C7 120.16(16) . . ?
C9 C8 C15 120.37(17) . . ?
C7 C8 C15 119.47(16) . . ?
C10 C9 C8 120.57(19) . . ?
C10 C9 H9 119.7 . . ?
C8 C9 H9 119.7 . . ?
C11 C10 C9 118.69(19) . . ?
C11 C10 H10 120.7 . . ?
C9 C10 H10 120.7 . . ?
C10 C11 C6 121.25(17) . . ?
C10 C11 C12 130.66(18) . . ?
C6 C11 C12 108.08(17) . . ?
C4 C12 C13 120.47(18) . . ?
C4 C12 C11 108.66(17) . . ?
C13 C12 C11 130.83(19) . . ?
C14 C13 C12 118.8(2) . . ?
C14 C13 H13 120.6 . . ?
C12 C13 H13 120.6 . . ?
C13 C14 C2 121.4(2) . . ?
C13 C14 H14 119.3 . . ?
C2 C14 H14 119.3 . . ?
O4 C15 O5 124.20(16) . . ?
O4 C15 C8 117.42(17) . . ?
O5 C15 C8 118.36(16) . . ?
O8 C21 O7 125.13(16) . . ?
O8 C21 C22 118.58(16) . . ?
O7 C21 C22 116.29(15) . . ?
C23 C22 C34 120.23(17) . . ?
C23 C22 C21 120.27(17) . . ?
C34 C22 C21 119.48(16) . . ?
C24 C23 C22 119.39(19) . . ?
C24 C23 H23 120.3 . . ?
C22 C23 H23 120.3 . . ?
C23 C24 C32 120.36(18) . . ?
C23 C24 C25 128.8(2) . . ?
C32 C24 C25 110.85(17) . . ?
C24 C25 C26 101.91(18) . . ?
C24 C25 H25A 111.4 . . ?
C26 C25 H25A 111.4 . . ?
C24 C25 H25B 111.4 . . ?
C26 C25 H25B 111.4 . . ?
H25A C25 H25B 109.3 . . ?
C27 C26 C31 120.32(19) . . ?
C27 C26 C25 129.4(2) . . ?
C31 C26 C25 110.25(17) . . ?
C26 C27 C28 119.57(19) . . ?
C26 C27 H27 120.2 . . ?
C28 C27 H27 120.2 . . ?
C27 C28 C29 119.33(17) . . ?
C27 C28 C35 120.34(18) . . ?
C29 C28 C35 120.34(18) . . ?
C30 C29 C28 121.2(2) . . ?
C30 C29 H29 119.4 . . ?
C28 C29 H29 119.4 . . ?
C29 C30 C31 119.2(2) . . ?
C29 C30 H30 120.4 . . ?
C31 C30 H30 120.4 . . ?
C30 C31 C26 120.36(18) . . ?
C30 C31 C32 131.74(18) . . ?
C26 C31 C32 107.90(17) . . ?
C24 C32 C33 120.64(18) . . ?
C24 C32 C31 109.08(16) . . ?
C33 C32 C31 130.25(19) . . ?
C34 C33 C32 118.74(19) . . ?
C34 C33 H33 120.6 . . ?
C32 C33 H33 120.6 . . ?
C33 C34 C22 120.63(17) . . ?
C33 C34 H34 119.7 . . ?
C22 C34 H34 119.7 . . ?
O10 C35 O9 126.16(16) . . ?
O10 C35 C28 117.43(17) . . ?
O9 C35 C28 116.40(17) . . ?

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
Zn3 O6 C16 N1 -177.1(3) . . . . ?
C17 N1 C16 O6 177.4(5) . . . . ?
C19 N1 C16 O6 10.0(8) . . . . ?
C16 N1 C17 C18 116.0(7) . . . . ?
C19 N1 C17 C18 -77.0(9) . . . . ?
C16 N1 C19 C20 109.8(9) . . . . ?
C17 N1 C19 C20 -57.1(12) . . . . ?
Zn1 O2 C1 O3 -2.2(2) . . . . ?
Zn1 O2 C1 C2 179.15(14) . . . . ?
O3 C1 C2 C14 -4.4(3) . . . . ?
O2 C1 C2 C14 174.27(19) . . . . ?
O3 C1 C2 C3 175.30(19) . . . . ?
O2 C1 C2 C3 -6.0(3) . . . . ?
C14 C2 C3 C4 0.2(3) . . . . ?
C1 C2 C3 C4 -179.45(18) . . . . ?
C2 C3 C4 C12 -0.6(3) . . . . ?
C2 C3 C4 C5 179.1(2) . . . . ?
C3 C4 C5 C6 -178.4(2) . . . . ?
C12 C4 C5 C6 1.3(2) . . . . ?
C4 C5 C6 C7 177.85(19) . . . . ?
C4 C5 C6 C11 -1.9(2) . . . . ?
C11 C6 C7 C8 -1.3(3) . . . . ?
C5 C6 C7 C8 178.97(19) . . . . ?
C6 C7 C8 C9 0.4(3) . . . . ?
C6 C7 C8 C15 -179.03(16) . . . . ?
C7 C8 C9 C10 1.0(3) . . . . ?
C15 C8 C9 C10 -179.5(2) . . . . ?
C8 C9 C10 C11 -1.6(4) . . . . ?
C9 C10 C11 C6 0.7(4) . . . . ?
C9 C10 C11 C12 179.2(2) . . . . ?
C7 C6 C11 C10 0.7(3) . . . . ?
C5 C6 C11 C10 -179.5(2) . . . . ?
C7 C6 C11 C12 -178.03(18) . . . . ?
C5 C6 C11 C12 1.7(2) . . . . ?
C3 C4 C12 C13 1.3(3) . . . . ?
C5 C4 C12 C13 -178.5(2) . . . . ?
C3 C4 C12 C11 179.43(19) . . . . ?
C5 C4 C12 C11 -0.4(3) . . . . ?
C10 C11 C12 C4 -179.4(2) . . . . ?
C6 C11 C12 C4 -0.8(2) . . . . ?
C10 C11 C12 C13 -1.5(4) . . . . ?
C6 C11 C12 C13 177.1(3) . . . . ?
C4 C12 C13 C14 -1.5(4) . . . . ?
C11 C12 C13 C14 -179.2(2) . . . . ?
C12 C13 C14 C2 1.2(4) . . . . ?
C3 C2 C14 C13 -0.5(4) . . . . ?
C1 C2 C14 C13 179.2(2) . . . . ?
Zn2 O4 C15 O5 52.5(3) . . . . ?
Zn2 O4 C15 C8 -129.03(14) . . . . ?
Zn3 O5 C15 O4 6.9(2) . . . . ?
Zn3 O5 C15 C8 -171.58(12) . . . . ?
C9 C8 C15 O4 168.99(19) . . . . ?
C7 C8 C15 O4 -11.5(2) . . . . ?
C9 C8 C15 O5 -12.5(3) . . . . ?
C7 C8 C15 O5 167.02(16) . . . . ?
Zn2 O8 C21 O7 -13.1(3) 7_575 . . . ?
Zn2 O8 C21 C22 167.43(13) 7_575 . . . ?
Zn1 O7 C21 O8 -17.0(3) . . . . ?
Zn1 O7 C21 C22 162.45(12) . . . . ?
O8 C21 C22 C23 176.60(19) . . . . ?
O7 C21 C22 C23 -2.9(3) . . . . ?
O8 C21 C22 C34 -1.8(3) . . . . ?
O7 C21 C22 C34 178.72(19) . . . . ?
C34 C22 C23 C24 0.3(4) . . . . ?
C21 C22 C23 C24 -178.0(2) . . . . ?
C22 C23 C24 C32 0.2(4) . . . . ?
C22 C23 C24 C25 179.5(3) . . . . ?
C23 C24 C25 C26 -178.6(3) . . . . ?
C32 C24 C25 C26 0.8(3) . . . . ?
C24 C25 C26 C27 179.5(3) . . . . ?
C24 C25 C26 C31 -0.3(3) . . . . ?
C31 C26 C27 C28 0.3(4) . . . . ?
C25 C26 C27 C28 -179.5(3) . . . . ?
C26 C27 C28 C29 -1.6(4) . . . . ?
C26 C27 C28 C35 178.6(2) . . . . ?
C27 C28 C29 C30 2.5(4) . . . . ?
C35 C28 C29 C30 -177.6(2) . . . . ?
C28 C29 C30 C31 -2.1(4) . . . . ?
C29 C30 C31 C26 0.8(4) . . . . ?
C29 C30 C31 C32 -178.9(3) . . . . ?
C27 C26 C31 C30 0.1(4) . . . . ?
C25 C26 C31 C30 179.9(3) . . . . ?
C27 C26 C31 C32 179.9(2) . . . . ?
C25 C26 C31 C32 -0.3(3) . . . . ?
C23 C24 C32 C33 0.2(4) . . . . ?
C25 C24 C32 C33 -179.3(3) . . . . ?
C23 C24 C32 C31 178.4(2) . . . . ?
C25 C24 C32 C31 -1.0(3) . . . . ?
C30 C31 C32 C24 -179.4(3) . . . . ?
C26 C31 C32 C24 0.8(3) . . . . ?
C30 C31 C32 C33 -1.4(5) . . . . ?
C26 C31 C32 C33 178.8(3) . . . . ?
C24 C32 C33 C34 -1.0(4) . . . . ?
C31 C32 C33 C34 -178.8(3) . . . . ?
C32 C33 C34 C22 1.4(4) . . . . ?
C23 C22 C34 C33 -1.1(4) . . . . ?
C21 C22 C34 C33 177.2(2) . . . . ?
Zn1 O10 C35 O9 -9.7(3) 4_565 . . . ?
Zn1 O10 C35 C28 170.11(14) 4_565 . . . ?
Zn3 O9 C35 O10 -1.1(4) 5_666 . . . ?
Zn3 O9 C35 C28 179.08(15) 5_666 . . . ?
C27 C28 C35 O10 -179.2(2) . . . . ?
C29 C28 C35 O10 0.9(3) . . . . ?
C27 C28 C35 O9 0.6(3) . . . . ?
C29 C28 C35 O9 -179.3(2) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
C16 H16 O3 0.94 2.34 3.183(4) 148.4 7_576 yes
O1 H1O1 O3 0.896(9) 1.840(12) 2.6967(16) 159.3(19) 2_565 yes

_refine_diff_density_max         0.425
_refine_diff_density_min         -0.859
_refine_diff_density_rms         0.056












































_chemical_properties_physical    Moisture-sensitive
####################################################################### 
# 
# 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_FDCMOF-DCM_100K_sq
_audit_block_doi                 10.5517/ccdc.csd.cc2h6l1c
_database_code_depnum_ccdc_archive 'CCDC 2300232'
loop_
_audit_author_name
_audit_author_address
'Dohyun Moon'
;Pohang Light Source II
South Korea
;
_audit_update_record             
;
2023-10-10 deposited with the CCDC.	2023-11-27 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/3
_shelx_SHELXL_version_number     2019/3
_chemical_name_systematic        Zn5FDC-DCM
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C60.80 H35.60 Cl1.60 O18 Zn5'
_chemical_formula_sum            'C60.80 H35.60 Cl1.60 O18 Zn5'
_chemical_formula_weight         1437.66

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0030 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0105 0.0059 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1456 0.1550 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2992 1.4004 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           56
_space_group_name_H-M_alt        'P c c n'
_space_group_name_Hall           '-P 2ab 2ac'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y+1/2, z'
'-x, y+1/2, -z+1/2'
'x+1/2, -y, -z+1/2'
'-x, -y, -z'
'x-1/2, y-1/2, -z'
'x, -y-1/2, z-1/2'
'-x-1/2, y, z-1/2'

_cell_length_a                   21.495(4)
_cell_length_b                   26.719(5)
_cell_length_c                   31.702(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     18207(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    323126
_cell_measurement_theta_min      0.401
_cell_measurement_theta_max      33.749

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    0.524
_exptl_crystal_F_000             2886
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.059
_exptl_crystal_size_mid          0.048
_exptl_crystal_size_min          0.039
_exptl_absorpt_coefficient_mu    0.667
_shelx_estimated_absorpt_T_min   0.962
_shelx_estimated_absorpt_T_max   0.974
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.793
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   
'HKL3000sm Scalepack(Otwinowski et.al,2003)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.700
_diffrn_radiation_type           synchrotron
_diffrn_source                   'PLSII 2D bending magnet'
_diffrn_measurement_device_type  'Rayonix MX225HS CCD area detector'
_diffrn_measurement_method       'omega scan'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            32367
_diffrn_reflns_av_unetI/netI     0.0735
_diffrn_reflns_av_R_equivalents  0.0517
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_theta_min         1.197
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_full        24.835
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             16775
_reflns_number_gt                5713
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       
'PAL BL2D-SMDC Program(Shin et.al, 2016)'
_computing_cell_refinement       'HKL3000sm(Otwinowski & Minor, 1997)'
_computing_data_reduction        'HKL3000sm(Otwinowski & Minor, 1997)'
_computing_structure_solution    'SHELXT-2018(Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018(Sheldrick, 2018)'
_computing_molecular_graphics    'DIAMOND 4(Putx&Brandenburg, 2014)'
_computing_publication_material  'publCIF(Westrip, 2010)'
_refine_special_details          SQUEEZE
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1622P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         16775
_refine_ls_number_parameters     405
_refine_ls_number_restraints     26
_refine_ls_R_factor_all          0.1518
_refine_ls_R_factor_gt           0.0828
_refine_ls_wR_factor_ref         0.2707
_refine_ls_wR_factor_gt          0.2320
_refine_ls_goodness_of_fit_ref   0.839
_refine_ls_restrained_S_all      0.849
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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 0.60739(4) 0.27489(2) 0.79209(2) 0.1168(3) Uani 1 1 d . . . . .
C1D C 0.5081(9) 0.1693(6) 0.8326(8) 0.269(5) Uani 0.4 1 d D U P . .
H1DA H 0.499318 0.150624 0.806258 0.323 Uiso 0.4 1 calc R U P . .
H1DB H 0.467838 0.177770 0.845950 0.323 Uiso 0.4 1 calc R U P . .
Cl1D Cl 0.5483(3) 0.2244(3) 0.8205(2) 0.219(3) Uani 0.4 1 d D U P . .
Cl2D Cl 0.5517(8) 0.1313(5) 0.8669(5) 0.417(6) Uani 0.4 1 d D U P . .
Zn2 Zn 0.250000 0.750000 0.72473(3) 0.1099(4) Uani 1 2 d S T P . .
Zn3 Zn 0.21212(4) 0.65729(3) 0.65688(2) 0.1195(3) Uani 1 1 d . . . . .
O1 O 0.6876(2) 0.27661(12) 0.82136(11) 0.1072(11) Uani 1 1 d D . . . .
H1O1 H 0.690(3) 0.2497(16) 0.8394(16) 0.161 Uiso 1 1 d D U . . .
O2 O 0.5715(3) 0.34048(18) 0.79911(16) 0.1470(17) Uani 1 1 d . . . . .
O3 O 0.6374(3) 0.38542(15) 0.83858(14) 0.1343(14) Uani 1 1 d . . . . .
O4 O 0.2678(2) 0.62208(16) 0.69439(14) 0.1293(15) Uani 1 1 d . . . . .
O5 O 0.3099(2) 0.68947(16) 0.72644(11) 0.1243(13) Uani 1 1 d . . . . .
O6 O 0.5990(3) 0.26302(17) 0.73139(14) 0.1305(15) Uani 1 1 d . . . . .
O7 O 0.6978(3) 0.28834(15) 0.73040(13) 0.1302(15) Uani 1 1 d . . . . .
O8 O 0.7692(3) 0.33976(18) 0.40367(13) 0.1369(16) Uani 1 1 d . . . . .
O9 O 0.6872(3) 0.29857(17) 0.37781(13) 0.1474(16) Uani 1 1 d . . . . .
C1 C 0.5897(4) 0.3788(3) 0.8149(2) 0.134(2) Uani 1 1 d . . . . .
C2 C 0.5518(4) 0.4256(3) 0.8092(2) 0.138(2) Uani 1 1 d . . . . .
C3 C 0.5017(4) 0.4247(3) 0.7827(3) 0.155(3) Uani 1 1 d . . . . .
H3 H 0.490088 0.394067 0.769635 0.186 Uiso 1 1 calc R U . . .
C4 C 0.4675(4) 0.4677(3) 0.7744(3) 0.162(3) Uani 1 1 d . . . . .
C5 C 0.4092(4) 0.4742(3) 0.7464(3) 0.186(4) Uani 1 1 d . . . . .
H5A H 0.417751 0.464800 0.716736 0.223 Uiso 1 1 calc R U . . .
H5B H 0.373690 0.454394 0.757081 0.223 Uiso 1 1 calc R U . . .
C6 C 0.3976(4) 0.5299(3) 0.7507(3) 0.154(3) Uani 1 1 d . . . . .
C7 C 0.3535(4) 0.5596(3) 0.7326(2) 0.142(2) Uani 1 1 d . . . . .
H7 H 0.323716 0.545064 0.714147 0.171 Uiso 1 1 calc R U . . .
C8 C 0.3513(4) 0.6115(2) 0.7405(2) 0.132(2) Uani 1 1 d . . . . .
C9 C 0.3961(4) 0.6320(3) 0.7687(3) 0.160(3) Uani 1 1 d . . . . .
H9 H 0.394784 0.666931 0.774073 0.192 Uiso 1 1 calc R U . . .
C10 C 0.4424(4) 0.6035(3) 0.7890(3) 0.180(4) Uani 1 1 d . . . . .
H10 H 0.470974 0.618146 0.808295 0.216 Uiso 1 1 calc R U . . .
C11 C 0.4439(4) 0.5531(3) 0.7794(3) 0.161(3) Uani 1 1 d . . . . .
C12 C 0.4863(4) 0.5146(3) 0.7935(3) 0.157(3) Uani 1 1 d . . . . .
C13 C 0.5355(4) 0.5166(3) 0.8201(3) 0.183(4) Uani 1 1 d . . . . .
H13 H 0.547550 0.547467 0.832429 0.220 Uiso 1 1 calc R U . . .
C14 C 0.5682(4) 0.4731(3) 0.8291(3) 0.175(3) Uani 1 1 d . . . . .
H14 H 0.601705 0.474199 0.848641 0.210 Uiso 1 1 calc R U . . .
C15 C 0.3066(4) 0.6426(2) 0.7180(2) 0.122(2) Uani 1 1 d . . . . .
C16 C 0.6475(5) 0.2758(3) 0.7125(2) 0.124(2) Uani 1 1 d . . . . .
C17 C 0.6476(4) 0.2757(2) 0.6646(2) 0.1216(19) Uani 1 1 d . . . . .
C18 C 0.6956(4) 0.2991(2) 0.6431(2) 0.1176(19) Uani 1 1 d . . . . .
H18 H 0.729422 0.313433 0.658084 0.141 Uiso 1 1 calc R U . . .
C19 C 0.6937(4) 0.3014(2) 0.5994(2) 0.121(2) Uani 1 1 d . . . . .
C20 C 0.7400(4) 0.3232(3) 0.56911(19) 0.133(2) Uani 1 1 d . . . . .
H20A H 0.781413 0.307408 0.572253 0.160 Uiso 1 1 calc R U . . .
H20B H 0.744009 0.359854 0.572692 0.160 Uiso 1 1 calc R U . . .
C21 C 0.7098(4) 0.3098(3) 0.52642(19) 0.128(2) Uani 1 1 d . . . . .
C22 C 0.7321(4) 0.3204(2) 0.4861(2) 0.131(2) Uani 1 1 d . . . . .
H22 H 0.769751 0.338316 0.481921 0.157 Uiso 1 1 calc R U . . .
C23 C 0.6965(4) 0.3033(3) 0.45204(18) 0.124(2) Uani 1 1 d . . . . .
C24 C 0.6414(4) 0.2753(3) 0.4583(2) 0.150(3) Uani 1 1 d . . . . .
H24 H 0.619067 0.263034 0.434573 0.180 Uiso 1 1 calc R U . . .
C25 C 0.6199(4) 0.2657(3) 0.4982(2) 0.161(3) Uani 1 1 d . . . . .
H25 H 0.582415 0.247670 0.502461 0.193 Uiso 1 1 calc R U . . .
C26 C 0.6550(4) 0.2834(3) 0.5326(2) 0.137(2) Uani 1 1 d . . . . .
C27 C 0.6451(4) 0.2778(3) 0.5780(2) 0.130(2) Uani 1 1 d . . . . .
C28 C 0.5961(4) 0.2532(3) 0.5995(2) 0.154(3) Uani 1 1 d . . . . .
H28 H 0.563366 0.237088 0.584608 0.184 Uiso 1 1 calc R U . . .
C29 C 0.5982(4) 0.2537(3) 0.6434(2) 0.141(2) Uani 1 1 d . . . . .
H29 H 0.565379 0.238763 0.659034 0.169 Uiso 1 1 calc R U . . .
C30 C 0.7196(5) 0.3144(3) 0.4078(2) 0.135(2) Uani 1 1 d . . . . .


_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 O2 1.928(5) . ?
Zn1 O6 1.959(4) . ?
Zn1 O1 1.959(4) . ?
Zn1 Cl1D 2.060(7) . ?
C1D Cl1D 1.750(10) . ?
C1D Cl2D 1.758(10) . ?
C1D H1DA 0.9900 . ?
C1D H1DB 0.9900 . ?
Zn2 O5 2.069(4) . ?
Zn2 O5 2.069(4) 2_565 ?
Zn2 O7 2.082(5) 3_656 ?
Zn2 O7 2.082(5) 4_466 ?
Zn2 O1 2.107(4) 4_466 ?
Zn2 O1 2.107(4) 3_656 ?
Zn3 O4 1.932(5) . ?
Zn3 O8 1.963(4) 5_666 ?
Zn3 O1 1.968(4) 4_466 ?
Zn3 O3 1.975(5) 4_466 ?
O1 H1O1 0.919(10) . ?
O2 C1 1.206(9) . ?
O3 C1 1.283(8) . ?
O4 C15 1.249(8) . ?
O5 C15 1.281(7) . ?
O6 C16 1.249(9) . ?
O7 C16 1.265(9) . ?
O8 C30 1.271(8) . ?
O9 C30 1.253(8) . ?
C1 C2 1.502(9) . ?
C2 C3 1.365(9) . ?
C2 C14 1.461(10) . ?
C3 C4 1.390(10) . ?
C3 H3 0.9500 . ?
C4 C12 1.449(10) . ?
C4 C5 1.546(10) . ?
C5 C6 1.514(9) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 C7 1.364(9) . ?
C6 C11 1.485(10) . ?
C7 C8 1.410(8) . ?
C7 H7 0.9500 . ?
C8 C9 1.423(10) . ?
C8 C15 1.457(9) . ?
C9 C10 1.409(10) . ?
C9 H9 0.9500 . ?
C10 C11 1.380(9) . ?
C10 H10 0.9500 . ?
C11 C12 1.444(10) . ?
C12 C13 1.353(9) . ?
C13 C14 1.388(9) . ?
C13 H13 0.9500 . ?
C14 H14 0.9500 . ?
C16 C17 1.520(9) . ?
C17 C18 1.385(9) . ?
C17 C29 1.388(9) . ?
C18 C19 1.386(8) . ?
C18 H18 0.9500 . ?
C19 C27 1.396(9) . ?
C19 C20 1.500(9) . ?
C20 C21 1.543(8) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 C26 1.387(10) . ?
C21 C22 1.395(8) . ?
C22 C23 1.400(8) . ?
C22 H22 0.9500 . ?
C23 C24 1.414(9) . ?
C23 C30 1.516(9) . ?
C24 C25 1.370(9) . ?
C24 H24 0.9500 . ?
C25 C26 1.408(9) . ?
C25 H25 0.9500 . ?
C26 C27 1.463(9) . ?
C27 C28 1.415(9) . ?
C28 C29 1.393(9) . ?
C28 H28 0.9500 . ?
C29 H29 0.9500 . ?

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
O2 Zn1 O6 102.9(2) . . ?
O2 Zn1 O1 106.05(18) . . ?
O6 Zn1 O1 123.3(2) . . ?
O2 Zn1 Cl1D 107.4(3) . . ?
O6 Zn1 Cl1D 105.5(2) . . ?
O1 Zn1 Cl1D 110.5(2) . . ?
Cl1D C1D Cl2D 110.9(10) . . ?
Cl1D C1D H1DA 109.4 . . ?
Cl2D C1D H1DA 109.4 . . ?
Cl1D C1D H1DB 109.4 . . ?
Cl2D C1D H1DB 109.4 . . ?
H1DA C1D H1DB 108.0 . . ?
C1D Cl1D Zn1 162.1(11) . . ?
O5 Zn2 O5 177.0(2) . 2_565 ?
O5 Zn2 O7 91.76(18) . 3_656 ?
O5 Zn2 O7 86.17(18) 2_565 3_656 ?
O5 Zn2 O7 86.18(18) . 4_466 ?
O5 Zn2 O7 91.77(18) 2_565 4_466 ?
O7 Zn2 O7 93.8(3) 3_656 4_466 ?
O5 Zn2 O1 98.67(16) . 4_466 ?
O5 Zn2 O1 83.44(16) 2_565 4_466 ?
O7 Zn2 O1 169.51(16) 3_656 4_466 ?
O7 Zn2 O1 87.97(17) 4_466 4_466 ?
O5 Zn2 O1 83.44(16) . 3_656 ?
O5 Zn2 O1 98.67(16) 2_565 3_656 ?
O7 Zn2 O1 87.97(17) 3_656 3_656 ?
O7 Zn2 O1 169.51(17) 4_466 3_656 ?
O1 Zn2 O1 92.2(2) 4_466 3_656 ?
O4 Zn3 O8 119.7(2) . 5_666 ?
O4 Zn3 O1 112.77(17) . 4_466 ?
O8 Zn3 O1 111.19(17) 5_666 4_466 ?
O4 Zn3 O3 100.2(2) . 4_466 ?
O8 Zn3 O3 105.1(2) 5_666 4_466 ?
O1 Zn3 O3 105.99(19) 4_466 4_466 ?
Zn1 O1 Zn3 115.00(17) . 4_566 ?
Zn1 O1 Zn2 102.94(15) . 3_646 ?
Zn3 O1 Zn2 112.07(19) 4_566 3_646 ?
Zn1 O1 H1O1 109(4) . . ?
Zn3 O1 H1O1 118(4) 4_566 . ?
Zn2 O1 H1O1 98(4) 3_646 . ?
C1 O2 Zn1 133.7(5) . . ?
C1 O3 Zn3 127.9(5) . 4_566 ?
C15 O4 Zn3 124.7(4) . . ?
C15 O5 Zn2 136.3(5) . . ?
C16 O6 Zn1 110.5(5) . . ?
C16 O7 Zn2 129.5(4) . 3_646 ?
C30 O8 Zn3 107.1(4) . 5_666 ?
O2 C1 O3 128.2(7) . . ?
O2 C1 C2 118.7(8) . . ?
O3 C1 C2 113.0(8) . . ?
C3 C2 C14 118.2(7) . . ?
C3 C2 C1 119.1(7) . . ?
C14 C2 C1 122.6(8) . . ?
C2 C3 C4 121.2(7) . . ?
C2 C3 H3 119.4 . . ?
C4 C3 H3 119.4 . . ?
C3 C4 C12 119.3(8) . . ?
C3 C4 C5 129.1(7) . . ?
C12 C4 C5 111.6(7) . . ?
C6 C5 C4 101.1(7) . . ?
C6 C5 H5A 111.6 . . ?
C4 C5 H5A 111.6 . . ?
C6 C5 H5B 111.6 . . ?
C4 C5 H5B 111.6 . . ?
H5A C5 H5B 109.4 . . ?
C7 C6 C11 118.8(7) . . ?
C7 C6 C5 130.4(8) . . ?
C11 C6 C5 110.9(7) . . ?
C6 C7 C8 121.3(7) . . ?
C6 C7 H7 119.3 . . ?
C8 C7 H7 119.3 . . ?
C7 C8 C9 117.9(7) . . ?
C7 C8 C15 119.7(7) . . ?
C9 C8 C15 122.3(6) . . ?
C10 C9 C8 123.9(6) . . ?
C10 C9 H9 118.0 . . ?
C8 C9 H9 118.0 . . ?
C11 C10 C9 116.2(8) . . ?
C11 C10 H10 121.9 . . ?
C9 C10 H10 121.9 . . ?
C10 C11 C12 129.9(9) . . ?
C10 C11 C6 121.8(7) . . ?
C12 C11 C6 108.3(7) . . ?
C13 C12 C11 131.1(8) . . ?
C13 C12 C4 120.7(7) . . ?
C11 C12 C4 108.2(8) . . ?
C12 C13 C14 119.5(7) . . ?
C12 C13 H13 120.2 . . ?
C14 C13 H13 120.2 . . ?
C13 C14 C2 121.0(7) . . ?
C13 C14 H14 119.5 . . ?
C2 C14 H14 119.5 . . ?
O4 C15 O5 126.3(7) . . ?
O4 C15 C8 118.9(6) . . ?
O5 C15 C8 114.8(7) . . ?
O6 C16 O7 124.8(7) . . ?
O6 C16 C17 118.6(8) . . ?
O7 C16 C17 116.5(8) . . ?
C18 C17 C29 121.5(6) . . ?
C18 C17 C16 119.5(7) . . ?
C29 C17 C16 118.9(8) . . ?
C17 C18 C19 119.3(7) . . ?
C17 C18 H18 120.3 . . ?
C19 C18 H18 120.3 . . ?
C18 C19 C27 119.1(7) . . ?
C18 C19 C20 129.6(7) . . ?
C27 C19 C20 111.2(6) . . ?
C19 C20 C21 101.1(6) . . ?
C19 C20 H20A 111.6 . . ?
C21 C20 H20A 111.6 . . ?
C19 C20 H20B 111.6 . . ?
C21 C20 H20B 111.6 . . ?
H20A C20 H20B 109.4 . . ?
C26 C21 C22 121.7(7) . . ?
C26 C21 C20 110.6(6) . . ?
C22 C21 C20 127.7(8) . . ?
C21 C22 C23 116.9(7) . . ?
C21 C22 H22 121.5 . . ?
C23 C22 H22 121.5 . . ?
C22 C23 C24 121.5(6) . . ?
C22 C23 C30 118.0(8) . . ?
C24 C23 C30 120.5(7) . . ?
C25 C24 C23 120.6(6) . . ?
C25 C24 H24 119.7 . . ?
C23 C24 H24 119.7 . . ?
C24 C25 C26 118.3(7) . . ?
C24 C25 H25 120.9 . . ?
C26 C25 H25 120.9 . . ?
C21 C26 C25 121.0(7) . . ?
C21 C26 C27 108.4(7) . . ?
C25 C26 C27 130.7(8) . . ?
C19 C27 C28 122.3(6) . . ?
C19 C27 C26 108.8(7) . . ?
C28 C27 C26 128.9(7) . . ?
C29 C28 C27 116.8(7) . . ?
C29 C28 H28 121.6 . . ?
C27 C28 H28 121.6 . . ?
C17 C29 C28 120.8(7) . . ?
C17 C29 H29 119.6 . . ?
C28 C29 H29 119.6 . . ?
O9 C30 O8 124.6(7) . . ?
O9 C30 C23 117.0(8) . . ?
O8 C30 C23 118.4(7) . . ?

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
Cl2D C1D Cl1D Zn1 86(3) . . . . ?
Zn1 O2 C1 O3 -12.1(13) . . . . ?
Zn1 O2 C1 C2 171.4(5) . . . . ?
Zn3 O3 C1 O2 21.6(12) 4_566 . . . ?
Zn3 O3 C1 C2 -161.7(4) 4_566 . . . ?
O2 C1 C2 C3 -6.9(11) . . . . ?
O3 C1 C2 C3 176.1(7) . . . . ?
O2 C1 C2 C14 176.4(8) . . . . ?
O3 C1 C2 C14 -0.7(11) . . . . ?
C14 C2 C3 C4 0.7(13) . . . . ?
C1 C2 C3 C4 -176.2(8) . . . . ?
C2 C3 C4 C12 1.5(14) . . . . ?
C2 C3 C4 C5 -178.7(9) . . . . ?
C3 C4 C5 C6 -178.6(9) . . . . ?
C12 C4 C5 C6 1.1(10) . . . . ?
C4 C5 C6 C7 177.9(9) . . . . ?
C4 C5 C6 C11 -1.2(10) . . . . ?
C11 C6 C7 C8 0.0(12) . . . . ?
C5 C6 C7 C8 -179.1(9) . . . . ?
C6 C7 C8 C9 -0.8(11) . . . . ?
C6 C7 C8 C15 175.3(7) . . . . ?
C7 C8 C9 C10 -0.1(12) . . . . ?
C15 C8 C9 C10 -176.1(8) . . . . ?
C8 C9 C10 C11 1.8(13) . . . . ?
C9 C10 C11 C12 177.6(9) . . . . ?
C9 C10 C11 C6 -2.6(13) . . . . ?
C7 C6 C11 C10 1.9(13) . . . . ?
C5 C6 C11 C10 -178.9(9) . . . . ?
C7 C6 C11 C12 -178.3(8) . . . . ?
C5 C6 C11 C12 0.9(10) . . . . ?
C10 C11 C12 C13 0.8(18) . . . . ?
C6 C11 C12 C13 -179.0(10) . . . . ?
C10 C11 C12 C4 179.6(9) . . . . ?
C6 C11 C12 C4 -0.2(10) . . . . ?
C3 C4 C12 C13 -1.9(14) . . . . ?
C5 C4 C12 C13 178.4(9) . . . . ?
C3 C4 C12 C11 179.1(8) . . . . ?
C5 C4 C12 C11 -0.6(11) . . . . ?
C11 C12 C13 C14 178.6(9) . . . . ?
C4 C12 C13 C14 -0.1(15) . . . . ?
C12 C13 C14 C2 2.4(15) . . . . ?
C3 C2 C14 C13 -2.7(13) . . . . ?
C1 C2 C14 C13 174.0(8) . . . . ?
Zn3 O4 C15 O5 11.4(10) . . . . ?
Zn3 O4 C15 C8 -171.9(4) . . . . ?
Zn2 O5 C15 O4 22.1(11) . . . . ?
Zn2 O5 C15 C8 -154.7(5) . . . . ?
C7 C8 C15 O4 5.3(10) . . . . ?
C9 C8 C15 O4 -178.7(7) . . . . ?
C7 C8 C15 O5 -177.6(6) . . . . ?
C9 C8 C15 O5 -1.6(10) . . . . ?
Zn1 O6 C16 O7 8.6(9) . . . . ?
Zn1 O6 C16 C17 -172.4(4) . . . . ?
Zn2 O7 C16 O6 53.8(10) 3_646 . . . ?
Zn2 O7 C16 C17 -125.2(5) 3_646 . . . ?
O6 C16 C17 C18 166.9(6) . . . . ?
O7 C16 C17 C18 -14.1(9) . . . . ?
O6 C16 C17 C29 -10.8(10) . . . . ?
O7 C16 C17 C29 168.3(6) . . . . ?
C29 C17 C18 C19 1.2(10) . . . . ?
C16 C17 C18 C19 -176.4(6) . . . . ?
C17 C18 C19 C27 -3.4(9) . . . . ?
C17 C18 C19 C20 -178.2(6) . . . . ?
C18 C19 C20 C21 176.7(6) . . . . ?
C27 C19 C20 C21 1.5(7) . . . . ?
C19 C20 C21 C26 -1.0(7) . . . . ?
C19 C20 C21 C22 -179.8(6) . . . . ?
C26 C21 C22 C23 0.2(10) . . . . ?
C20 C21 C22 C23 178.9(6) . . . . ?
C21 C22 C23 C24 -1.9(10) . . . . ?
C21 C22 C23 C30 179.9(6) . . . . ?
C22 C23 C24 C25 2.6(12) . . . . ?
C30 C23 C24 C25 -179.2(7) . . . . ?
C23 C24 C25 C26 -1.6(12) . . . . ?
C22 C21 C26 C25 0.8(11) . . . . ?
C20 C21 C26 C25 -178.1(7) . . . . ?
C22 C21 C26 C27 179.0(6) . . . . ?
C20 C21 C26 C27 0.1(8) . . . . ?
C24 C25 C26 C21 -0.1(12) . . . . ?
C24 C25 C26 C27 -177.9(8) . . . . ?
C18 C19 C27 C28 2.7(10) . . . . ?
C20 C19 C27 C28 178.4(7) . . . . ?
C18 C19 C27 C26 -177.3(6) . . . . ?
C20 C19 C27 C26 -1.6(8) . . . . ?
C21 C26 C27 C19 0.9(8) . . . . ?
C25 C26 C27 C19 178.9(8) . . . . ?
C21 C26 C27 C28 -179.1(7) . . . . ?
C25 C26 C27 C28 -1.1(14) . . . . ?
C19 C27 C28 C29 0.2(11) . . . . ?
C26 C27 C28 C29 -179.8(7) . . . . ?
C18 C17 C29 C28 1.8(11) . . . . ?
C16 C17 C29 C28 179.4(7) . . . . ?
C27 C28 C29 C17 -2.5(12) . . . . ?
Zn3 O8 C30 O9 -5.4(9) 5_666 . . . ?
Zn3 O8 C30 C23 176.1(5) 5_666 . . . ?
C22 C23 C30 O9 179.6(6) . . . . ?
C24 C23 C30 O9 1.3(10) . . . . ?
C22 C23 C30 O8 -1.9(10) . . . . ?
C24 C23 C30 O8 179.9(7) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
O1 H1O1 O9 0.919(10) 1.776(14) 2.690(5) 173(6) 7_566 yes

_refine_diff_density_max         0.570
_refine_diff_density_min         -0.635
_refine_diff_density_rms         0.071




# start Validation Reply Form
_vrf_PLAT026_FDCMOF-DCM_100K_sq  
;
PROBLEM: Ratio Observed / Unique Reflections (too) Low ..        34% Check 
RESPONSE: The crystal of limited quality does not diffract X-ray well and 
hence the numbers of observed reflections are rather low.
;
# end Validation Reply Form



















_chemical_properties_physical    Moisture-sensitive
####################################################################### 
# 
# 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_FDCMOF-DEF_sq
_audit_block_doi                 10.5517/ccdc.csd.cc2h6l2d
_database_code_depnum_ccdc_archive 'CCDC 2300233'
loop_
_audit_author_name
_audit_author_address
'Dohyun Moon'
;Pohang Light Source II
South Korea
;
_audit_update_record             
;
2023-10-10 deposited with the CCDC.	2023-11-27 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/3
_shelx_SHELXL_version_number     2019/3
_chemical_name_systematic        Zn8FDC
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C90 H48 O27 Zn8, 2(H3 O)'
_chemical_formula_sum            'C90 H54 O29 Zn8'
_chemical_formula_weight         2122.29

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0030 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0105 0.0059 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2992 1.4004 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      trigonal
_space_group_IT_number           167
_space_group_name_H-M_alt        'R -3 c :H'
_space_group_name_Hall           '-R 3 2"c'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'y, x, -z+1/2'
'x-y, -y, -z+1/2'
'-x, -x+y, -z+1/2'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'y+2/3, x+1/3, -z+5/6'
'x-y+2/3, -y+1/3, -z+5/6'
'-x+2/3, -x+y+1/3, -z+5/6'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'y+1/3, x+2/3, -z+7/6'
'x-y+1/3, -y+2/3, -z+7/6'
'-x+1/3, -x+y+2/3, -z+7/6'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-y, -x, z-1/2'
'-x+y, y, z-1/2'
'x, x-y, z-1/2'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-y+2/3, -x+1/3, z-1/6'
'-x+y+2/3, y+1/3, z-1/6'
'x+2/3, x-y+1/3, z-1/6'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
'-y+1/3, -x+2/3, z+1/6'
'-x+y+1/3, y+2/3, z+1/6'
'x+1/3, x-y+2/3, z+1/6'

_cell_length_a                   22.815(3)
_cell_length_b                   22.815(3)
_cell_length_c                   71.082(14)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     32043(11)
_cell_formula_units_Z            6
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    213077
_cell_measurement_theta_min      0.401
_cell_measurement_theta_max      33.749

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    0.660
_exptl_crystal_F_000             6396
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.065
_exptl_crystal_size_mid          0.045
_exptl_crystal_size_min          0.031
_exptl_absorpt_coefficient_mu    0.878
_shelx_estimated_absorpt_T_min   0.945
_shelx_estimated_absorpt_T_max   0.973
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.599
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   
'HKL3000sm Scalepack(Otwinowski et.al,2003)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.700
_diffrn_radiation_type           synchrotron
_diffrn_source                   'PLSII 2D bending magnet'
_diffrn_measurement_device_type  'Rayonix MX225HS CCD area detector'
_diffrn_measurement_method       'omega scan'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            25164
_diffrn_reflns_av_unetI/netI     0.0218
_diffrn_reflns_av_R_equivalents  0.0279
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -85
_diffrn_reflns_limit_l_max       85
_diffrn_reflns_theta_min         1.518
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_full        24.835
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             6565
_reflns_number_gt                4015
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       
'PAL BL2D-SMDC Program(Shin et.al, 2016)'
_computing_cell_refinement       'HKL3000sm(Otwinowski & Minor, 1997)'
_computing_data_reduction        'HKL3000sm(Otwinowski & Minor, 1997)'
_computing_structure_solution    'SHELXT-2018(Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018(Sheldrick, 2018)'
_computing_molecular_graphics    'DIAMOND 4(Putx&Brandenburg, 2014)'
_computing_publication_material  'publCIF(Westrip, 2010)'
_refine_special_details          SQUEEZE
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6565
_refine_ls_number_parameters     198
_refine_ls_number_restraints     306
_refine_ls_R_factor_all          0.1327
_refine_ls_R_factor_gt           0.1129
_refine_ls_wR_factor_ref         0.3691
_refine_ls_wR_factor_gt          0.3463
_refine_ls_goodness_of_fit_ref   1.394
_refine_ls_restrained_S_all      1.379
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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 0.50421(3) 0.23194(4) 0.57116(2) 0.1070(4) Uani 1 1 d . . . . .
Zn2 Zn 0.666667 0.333333 0.56764(2) 0.1605(7) Uani 1 3 d S T P . .
O1 O 0.5942(3) 0.2609(3) 0.583333 0.139(2) Uani 1 2 d S T P . .
O2 O 0.6046(3) 0.3511(3) 0.55010(6) 0.1665(19) Uani 1 1 d . . . . .
O3 O 0.4881(4) 0.2857(3) 0.55233(7) 0.1596(18) Uani 1 1 d . . . . .
O4 O 0.3375(3) 0.4822(2) 0.44141(5) 0.1242(12) Uani 1 1 d . . . . .
O5 O 0.4330(2) 0.5395(2) 0.42540(5) 0.1287(13) Uani 1 1 d . . . . .
C1 C 0.5447(6) 0.3309(5) 0.54449(9) 0.148(2) Uani 1 1 d . U . . .
C2 C 0.5368(5) 0.3640(4) 0.52683(8) 0.1386(17) Uani 1 1 d . U . . .
C3 C 0.4698(5) 0.3519(4) 0.52323(9) 0.149(2) Uani 1 1 d . U . . .
H3 H 0.432352 0.324460 0.531141 0.179 Uiso 1 1 calc R U . . .
C4 C 0.4639(4) 0.3848(4) 0.50661(8) 0.1406(17) Uani 1 1 d . U . . .
C5 C 0.4030(4) 0.3856(4) 0.49936(8) 0.144(2) Uani 1 1 d . U . . .
H5A H 0.387857 0.408916 0.508199 0.173 Uiso 1 1 calc R U . . .
H5B H 0.365154 0.339194 0.497016 0.173 Uiso 1 1 calc R U . . .
C6 C 0.4292(4) 0.4247(3) 0.48125(8) 0.1297(16) Uani 1 1 d . U . . .
C7 C 0.3981(4) 0.4437(3) 0.46820(8) 0.1225(15) Uani 1 1 d . U . . .
H7 H 0.352125 0.431293 0.470023 0.147 Uiso 1 1 calc R U . . .
C8 C 0.4309(4) 0.4795(3) 0.45278(8) 0.1201(14) Uani 1 1 d . U . . .
C9 C 0.5002(4) 0.5010(4) 0.45083(10) 0.1374(18) Uani 1 1 d . U . . .
H9 H 0.525160 0.529088 0.440559 0.165 Uiso 1 1 calc R U . . .
C10 C 0.5318(4) 0.4813(4) 0.46382(10) 0.1434(19) Uani 1 1 d . U . . .
H10 H 0.578369 0.494968 0.462454 0.172 Uiso 1 1 calc R U . . .
C11 C 0.4957(4) 0.4420(4) 0.47860(9) 0.1335(16) Uani 1 1 d . U . . .
C12 C 0.5197(4) 0.4193(4) 0.49506(9) 0.1357(16) Uani 1 1 d . U . . .
C13 C 0.5814(5) 0.4256(5) 0.49912(11) 0.151(2) Uani 1 1 d . U . . .
H13 H 0.618392 0.449461 0.490750 0.182 Uiso 1 1 calc R U . . .
C14 C 0.5902(5) 0.3964(4) 0.51600(10) 0.1471(19) Uani 1 1 d . U . . .
H14 H 0.632413 0.400206 0.519164 0.177 Uiso 1 1 calc R U . . .
C15 C 0.3990(4) 0.5028(3) 0.43885(8) 0.1179(15) Uani 1 1 d . U . . .
O1S O 0.6266(14) 0.666667 0.416667 0.406(18) Uani 0.6667 2 d DS T P . .
H1O1 H 0.658(5) 0.689(9) 0.4260(16) 0.608 Uiso 0.6667 1 d D U P . .
H1O2 H 0.5863(15) 0.666667 0.416667 0.608 Uiso 0.6667 2 d DS U P . .


_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 O5 1.962(4) 35_545 ?
Zn1 O3 1.970(5) . ?
Zn1 O4 2.002(4) 20_556 ?
Zn1 O1 2.011(4) . ?
Zn1 Zn1 2.9693(14) 16_545 ?
Zn2 O1 1.994(5) . ?
Zn2 O1 1.994(5) 2_655 ?
Zn2 O1 1.994(5) 3_665 ?
Zn2 O2 2.073(6) . ?
Zn2 O2 2.073(6) 2_655 ?
Zn2 O2 2.073(6) 3_665 ?
Zn2 Zn2 2.231(3) 16_545 ?
O2 C1 1.270(10) . ?
O3 C1 1.308(11) . ?
O4 C15 1.252(8) . ?
O5 C15 1.252(7) . ?
C1 C2 1.522(10) . ?
C2 C14 1.313(11) . ?
C2 C3 1.434(11) . ?
C3 C4 1.441(8) . ?
C3 H3 0.9500 . ?
C4 C12 1.382(10) . ?
C4 C5 1.490(10) . ?
C5 C6 1.509(8) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 C7 1.362(8) . ?
C6 C11 1.376(10) . ?
C7 C8 1.348(8) . ?
C7 H7 0.9500 . ?
C8 C9 1.409(10) . ?
C8 C15 1.476(9) . ?
C9 C10 1.378(9) . ?
C9 H9 0.9500 . ?
C10 C11 1.359(10) . ?
C10 H10 0.9500 . ?
C11 C12 1.491(9) . ?
C12 C13 1.373(11) . ?
C13 C14 1.434(10) . ?
C13 H13 0.9500 . ?
C14 H14 0.9500 . ?
O1S H1O1 0.920(8) . ?
O1S H1O2 0.920(10) . ?
O1S H1O1 0.920(7) 11_565 ?

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
O5 Zn1 O3 110.8(2) 35_545 . ?
O5 Zn1 O4 105.21(18) 35_545 20_556 ?
O3 Zn1 O4 106.4(2) . 20_556 ?
O5 Zn1 O1 105.15(16) 35_545 . ?
O3 Zn1 O1 124.5(2) . . ?
O4 Zn1 O1 103.05(17) 20_556 . ?
O5 Zn1 Zn1 82.81(14) 35_545 16_545 ?
O3 Zn1 Zn1 164.9(2) . 16_545 ?
O4 Zn1 Zn1 74.77(13) 20_556 16_545 ?
O1 Zn1 Zn1 42.43(13) . 16_545 ?
O1 Zn2 O1 91.74(15) . 2_655 ?
O1 Zn2 O1 91.74(15) . 3_665 ?
O1 Zn2 O1 91.73(15) 2_655 3_665 ?
O1 Zn2 O2 97.7(2) . . ?
O1 Zn2 O2 169.6(2) 2_655 . ?
O1 Zn2 O2 83.78(17) 3_665 . ?
O1 Zn2 O2 83.78(17) . 2_655 ?
O1 Zn2 O2 97.7(2) 2_655 2_655 ?
O1 Zn2 O2 169.6(2) 3_665 2_655 ?
O2 Zn2 O2 87.5(2) . 2_655 ?
O1 Zn2 O2 169.6(2) . 3_665 ?
O1 Zn2 O2 83.79(17) 2_655 3_665 ?
O1 Zn2 O2 97.7(2) 3_665 3_665 ?
O2 Zn2 O2 87.5(2) . 3_665 ?
O2 Zn2 O2 87.5(2) 2_655 3_665 ?
O1 Zn2 Zn2 55.98(11) . 16_545 ?
O1 Zn2 Zn2 55.97(11) 2_655 16_545 ?
O1 Zn2 Zn2 55.98(11) 3_665 16_545 ?
O2 Zn2 Zn2 126.98(15) . 16_545 ?
O2 Zn2 Zn2 126.98(15) 2_655 16_545 ?
O2 Zn2 Zn2 126.98(15) 3_665 16_545 ?
Zn2 O1 Zn2 68.0(2) . 16_545 ?
Zn2 O1 Zn1 143.12(8) . 16_545 ?
Zn2 O1 Zn1 108.57(5) 16_545 16_545 ?
Zn2 O1 Zn1 108.57(5) . . ?
Zn2 O1 Zn1 143.12(8) 16_545 . ?
Zn1 O1 Zn1 95.1(3) 16_545 . ?
C1 O2 Zn2 146.6(6) . . ?
C1 O3 Zn1 111.2(5) . . ?
C15 O4 Zn1 132.5(4) . 21_556 ?
C15 O5 Zn1 123.9(5) . 29 ?
O2 C1 O3 127.7(7) . . ?
O2 C1 C2 116.9(9) . . ?
O3 C1 C2 115.4(8) . . ?
C14 C2 C3 127.2(7) . . ?
C14 C2 C1 117.1(8) . . ?
C3 C2 C1 115.5(8) . . ?
C2 C3 C4 114.4(8) . . ?
C2 C3 H3 122.8 . . ?
C4 C3 H3 122.8 . . ?
C12 C4 C3 118.9(7) . . ?
C12 C4 C5 112.7(6) . . ?
C3 C4 C5 128.3(8) . . ?
C4 C5 C6 101.9(6) . . ?
C4 C5 H5A 111.4 . . ?
C6 C5 H5A 111.4 . . ?
C4 C5 H5B 111.4 . . ?
C6 C5 H5B 111.4 . . ?
H5A C5 H5B 109.3 . . ?
C7 C6 C11 119.3(6) . . ?
C7 C6 C5 130.8(7) . . ?
C11 C6 C5 109.9(6) . . ?
C8 C7 C6 121.8(7) . . ?
C8 C7 H7 119.1 . . ?
C6 C7 H7 119.1 . . ?
C7 C8 C9 118.5(6) . . ?
C7 C8 C15 122.7(7) . . ?
C9 C8 C15 118.5(6) . . ?
C10 C9 C8 120.0(7) . . ?
C10 C9 H9 120.0 . . ?
C8 C9 H9 120.0 . . ?
C11 C10 C9 119.3(8) . . ?
C11 C10 H10 120.4 . . ?
C9 C10 H10 120.4 . . ?
C10 C11 C6 120.9(7) . . ?
C10 C11 C12 129.0(8) . . ?
C6 C11 C12 109.7(6) . . ?
C13 C12 C4 122.7(7) . . ?
C13 C12 C11 131.6(7) . . ?
C4 C12 C11 105.7(7) . . ?
C12 C13 C14 120.0(9) . . ?
C12 C13 H13 120.0 . . ?
C14 C13 H13 120.0 . . ?
C2 C14 C13 116.5(8) . . ?
C2 C14 H14 121.8 . . ?
C13 C14 H14 121.8 . . ?
O4 C15 O5 124.5(6) . . ?
O4 C15 C8 115.4(6) . . ?
O5 C15 C8 120.1(7) . . ?
H1O1 O1S H1O2 120.0(6) . . ?
H1O1 O1S H1O1 120.0(12) . 11_565 ?
H1O2 O1S H1O1 120.0(6) . 11_565 ?

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
Zn2 O2 C1 O3 14.9(15) . . . . ?
Zn2 O2 C1 C2 -166.8(6) . . . . ?
Zn1 O3 C1 O2 -15.0(10) . . . . ?
Zn1 O3 C1 C2 166.7(5) . . . . ?
O2 C1 C2 C14 18.0(11) . . . . ?
O3 C1 C2 C14 -163.5(7) . . . . ?
O2 C1 C2 C3 -166.4(7) . . . . ?
O3 C1 C2 C3 12.1(10) . . . . ?
C14 C2 C3 C4 -6.0(12) . . . . ?
C1 C2 C3 C4 178.9(6) . . . . ?
C2 C3 C4 C12 5.2(11) . . . . ?
C2 C3 C4 C5 -176.8(8) . . . . ?
C12 C4 C5 C6 1.1(9) . . . . ?
C3 C4 C5 C6 -176.9(7) . . . . ?
C4 C5 C6 C7 -178.8(7) . . . . ?
C4 C5 C6 C11 1.2(8) . . . . ?
C11 C6 C7 C8 -0.6(11) . . . . ?
C5 C6 C7 C8 179.5(7) . . . . ?
C6 C7 C8 C9 -3.8(10) . . . . ?
C6 C7 C8 C15 -177.5(6) . . . . ?
C7 C8 C9 C10 4.6(11) . . . . ?
C15 C8 C9 C10 178.6(6) . . . . ?
C8 C9 C10 C11 -1.1(12) . . . . ?
C9 C10 C11 C6 -3.3(12) . . . . ?
C9 C10 C11 C12 -174.6(7) . . . . ?
C7 C6 C11 C10 4.3(11) . . . . ?
C5 C6 C11 C10 -175.8(7) . . . . ?
C7 C6 C11 C12 177.0(6) . . . . ?
C5 C6 C11 C12 -3.0(9) . . . . ?
C3 C4 C12 C13 -2.5(12) . . . . ?
C5 C4 C12 C13 179.2(8) . . . . ?
C3 C4 C12 C11 175.4(7) . . . . ?
C5 C4 C12 C11 -2.9(9) . . . . ?
C10 C11 C12 C13 -6.7(15) . . . . ?
C6 C11 C12 C13 -178.7(8) . . . . ?
C10 C11 C12 C4 175.7(8) . . . . ?
C6 C11 C12 C4 3.7(9) . . . . ?
C4 C12 C13 C14 -0.5(13) . . . . ?
C11 C12 C13 C14 -177.7(8) . . . . ?
C3 C2 C14 C13 3.2(13) . . . . ?
C1 C2 C14 C13 178.2(7) . . . . ?
C12 C13 C14 C2 0.3(12) . . . . ?
Zn1 O4 C15 O5 -8.2(10) 21_556 . . . ?
Zn1 O4 C15 C8 173.2(4) 21_556 . . . ?
Zn1 O5 C15 O4 -5.7(9) 29 . . . ?
Zn1 O5 C15 C8 172.8(4) 29 . . . ?
C7 C8 C15 O4 -5.9(9) . . . . ?
C9 C8 C15 O4 -179.6(6) . . . . ?
C7 C8 C15 O5 175.5(6) . . . . ?
C9 C8 C15 O5 1.7(9) . . . . ?

_refine_diff_density_max         0.865
_refine_diff_density_min         -2.001
_refine_diff_density_rms         0.101
























####################################################################### 
# 
# 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_FDCMOF-DEF_sq_CCDC1
_audit_block_doi                 10.5517/ccdc.csd.cc2h6l3f
_database_code_depnum_ccdc_archive 'CCDC 2300234'
loop_
_audit_author_name
_audit_author_address
'Dohyun Moon'
;Pohang Light Source II
South Korea
;
_audit_update_record             
;
2023-10-10 deposited with the CCDC.	2023-11-27 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/3
_shelx_SHELXL_version_number     2019/3
_chemical_name_systematic        Zn7FDC
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C90 H51 O27 Zn7, H3 O'
_chemical_formula_sum            'C90 H54 O28 Zn7'
_chemical_formula_weight         2040.92

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      trigonal
_space_group_IT_number           167
_space_group_name_H-M_alt        'R -3 c :H'
_space_group_name_Hall           '-R 3 2"c'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'y, x, -z+1/2'
'x-y, -y, -z+1/2'
'-x, -x+y, -z+1/2'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'y+2/3, x+1/3, -z+5/6'
'x-y+2/3, -y+1/3, -z+5/6'
'-x+2/3, -x+y+1/3, -z+5/6'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'y+1/3, x+2/3, -z+7/6'
'x-y+1/3, -y+2/3, -z+7/6'
'-x+1/3, -x+y+2/3, -z+7/6'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-y, -x, z-1/2'
'-x+y, y, z-1/2'
'x, x-y, z-1/2'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-y+2/3, -x+1/3, z-1/6'
'-x+y+2/3, y+1/3, z-1/6'
'x+2/3, x-y+1/3, z-1/6'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
'-y+1/3, -x+2/3, z+1/6'
'-x+y+1/3, y+2/3, z+1/6'
'x+1/3, x-y+2/3, z+1/6'

_cell_length_a                   23.8166(8)
_cell_length_b                   23.8166(8)
_cell_length_c                   67.9071(18)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     33358(2)
_cell_formula_units_Z            12
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    59602
_cell_measurement_theta_min      1.71
_cell_measurement_theta_max      27.64

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.219
_exptl_crystal_F_000             12336
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.111
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.090
_exptl_absorpt_coefficient_mu    1.547
_shelx_estimated_absorpt_T_min   0.847
_shelx_estimated_absorpt_T_max   0.873
_exptl_absorpt_correction_type   MULTI-SCAN
_exptl_absorpt_correction_T_min  0.4930
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'CCD detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            104167
_diffrn_reflns_av_unetI/netI     0.0651
_diffrn_reflns_av_R_equivalents  0.1476
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_l_min       -88
_diffrn_reflns_limit_l_max       78
_diffrn_reflns_theta_min         2.311
_diffrn_reflns_theta_max         27.484
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             8509
_reflns_number_gt                5134
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX software'
_computing_cell_refinement       'Bruker APEX software'
_computing_data_reduction        'Bruker APEX software'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_molecular_graphics    ORTEP
_computing_publication_material  CIFTAB
_refine_special_details          SQUEEZE
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0969P)²+78.8977P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8509
_refine_ls_number_parameters     382
_refine_ls_number_restraints     7
_refine_ls_R_factor_all          0.1127
_refine_ls_R_factor_gt           0.0624
_refine_ls_wR_factor_ref         0.1932
_refine_ls_wR_factor_gt          0.1705
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_restrained_S_all      1.062
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000

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 0.38846(3) 0.56899(3) 0.55609(2) 0.03131(17) Uani 1 1 d . . . . .
Zn2 Zn 0.27472(3) 0.50946(3) 0.58263(2) 0.03124(17) Uani 1 1 d . . . . .
Zn3 Zn 0.333333 0.666667 0.58655(2) 0.0356(3) Uani 1 3 d S T P . .
O1 O 0.32679(17) 0.59182(16) 0.56832(5) 0.0337(8) Uani 1 1 d D . . . .
H1O1 H 0.2901(11) 0.585(2) 0.5618(6) 0.051 Uiso 1 1 d D U . . .
O2 O 0.333333 0.666667 0.55125(9) 0.0422(15) Uani 1 3 d DS T P . .
H1O2 H 0.311(3) 0.62158(17) 0.5479(4) 0.063 Uiso 1 1 d D U . . .
O1A O 0.4606(3) 0.6143(3) 0.53788(8) 0.093(2) Uani 1 1 d . . . . .
O2A O 0.4139(3) 0.6724(3) 0.53496(8) 0.109(2) Uani 1 1 d . . . . .
O3A O 0.78522(18) 0.87531(18) 0.41140(5) 0.0457(9) Uani 1 1 d . . . . .
O4A O 0.82336(19) 0.82559(19) 0.43019(5) 0.0479(10) Uani 1 1 d . . . . .
C1A C 0.4543(4) 0.6584(5) 0.52983(10) 0.083(3) Uani 1 1 d . . . . .
C2A C 0.4970(3) 0.6922(3) 0.51269(9) 0.0624(19) Uani 1 1 d . . . . .
C3A C 0.5550(3) 0.6916(3) 0.51028(10) 0.0645(19) Uani 1 1 d . . . . .
H3A H 0.568117 0.670770 0.519622 0.077 Uiso 1 1 calc R U . . .
C4A C 0.5929(3) 0.7223(3) 0.49388(9) 0.0517(15) Uani 1 1 d . . . . .
C5A C 0.6584(3) 0.7313(3) 0.48822(9) 0.0527(16) Uani 1 1 d . . . . .
H5AA H 0.656740 0.689159 0.486809 0.063 Uiso 1 1 calc R U . . .
H5AB H 0.692033 0.758204 0.498003 0.063 Uiso 1 1 calc R U . . .
C6A C 0.6707(3) 0.7658(3) 0.46863(8) 0.0444(13) Uani 1 1 d . . . . .
C7A C 0.7235(3) 0.7867(3) 0.45613(8) 0.0423(13) Uani 1 1 d . . . . .
H7A H 0.757695 0.778654 0.459344 0.051 Uiso 1 1 calc R U . . .
C8A C 0.7261(3) 0.8186(3) 0.43923(8) 0.0385(12) Uani 1 1 d . . . . .
C9A C 0.6749(3) 0.8288(3) 0.43456(8) 0.0504(15) Uani 1 1 d . . . . .
H9A H 0.676909 0.850805 0.422677 0.061 Uiso 1 1 calc R U . . .
C10A C 0.6207(3) 0.8078(3) 0.44669(9) 0.0530(15) Uani 1 1 d . . . . .
H10A H 0.585857 0.814617 0.443240 0.064 Uiso 1 1 calc R U . . .
C11A C 0.6200(3) 0.7765(3) 0.46408(8) 0.0452(14) Uani 1 1 d . . . . .
C12A C 0.5714(3) 0.7499(3) 0.47970(8) 0.0468(14) Uani 1 1 d . . . . .
C13A C 0.5136(3) 0.7495(4) 0.48244(10) 0.0658(19) Uani 1 1 d . . . . .
H13A H 0.498674 0.768362 0.472966 0.079 Uiso 1 1 calc R U . . .
C14A C 0.4782(3) 0.7209(4) 0.49931(11) 0.070(2) Uani 1 1 d . . . . .
H14A H 0.439171 0.721711 0.501505 0.084 Uiso 1 1 calc R U . . .
C15A C 0.7819(3) 0.8414(3) 0.42601(8) 0.0384(12) Uani 1 1 d . . . . .
O1B O 0.32821(19) 0.48580(18) 0.54285(5) 0.0472(10) Uani 1 1 d . . . . .
O2B O 0.24051(19) 0.44414(19) 0.56210(6) 0.0516(11) Uani 1 1 d . . . . .
O3B O 0.05850(19) 0.07646(19) 0.43824(5) 0.0478(10) Uani 1 1 d . . . . .
O4B O 0.1652(2) 0.12360(19) 0.43401(6) 0.0493(10) Uani 1 1 d . . . . .
C1B C 0.2721(3) 0.4432(3) 0.54746(8) 0.0445(14) Uani 1 1 d . . . . .
C2B C 0.2387(3) 0.3849(3) 0.53412(8) 0.0417(13) Uani 1 1 d . . . . .
C3B C 0.2662(3) 0.3852(2) 0.51598(8) 0.0393(12) Uani 1 1 d . . . . .
H3B H 0.306652 0.421037 0.512114 0.047 Uiso 1 1 calc R U . . .
C4B C 0.2336(3) 0.3325(3) 0.50384(7) 0.0365(12) Uani 1 1 d . . . . .
C5B C 0.2521(3) 0.3203(2) 0.48362(7) 0.0368(12) Uani 1 1 d . . . . .
H5BA H 0.256120 0.353339 0.474017 0.044 Uiso 1 1 calc R U . . .
H5BB H 0.293304 0.319519 0.484020 0.044 Uiso 1 1 calc R U . . .
C6B C 0.1955(3) 0.2544(2) 0.47882(8) 0.0382(12) Uani 1 1 d . . . . .
C7B C 0.1851(3) 0.2165(2) 0.46219(7) 0.0371(12) Uani 1 1 d . . . . .
H7B H 0.217234 0.229770 0.452217 0.045 Uiso 1 1 calc R U . . .
C8B C 0.1261(3) 0.1583(3) 0.46049(7) 0.0372(12) Uani 1 1 d . . . . .
C9B C 0.0799(3) 0.1386(3) 0.47476(8) 0.0448(14) Uani 1 1 d . . . . .
H9B H 0.039748 0.099622 0.473037 0.054 Uiso 1 1 calc R U . . .
C10B C 0.0909(3) 0.1748(3) 0.49183(9) 0.0459(14) Uani 1 1 d . . . . .
H10B H 0.059231 0.160558 0.501958 0.055 Uiso 1 1 calc R U . . .
C11B C 0.1491(3) 0.2321(3) 0.49370(7) 0.0365(12) Uani 1 1 d . . . . .
C12B C 0.1738(3) 0.2799(2) 0.50965(8) 0.0381(12) Uani 1 1 d . . . . .
C13B C 0.1468(3) 0.2788(3) 0.52791(8) 0.0486(15) Uani 1 1 d . . . . .
H13B H 0.106835 0.242547 0.531926 0.058 Uiso 1 1 calc R U . . .
C14B C 0.1798(3) 0.3320(3) 0.54002(8) 0.0502(15) Uani 1 1 d . . . . .
H14B H 0.162303 0.332688 0.552525 0.060 Uiso 1 1 calc R U . . .
C15B C 0.1144(3) 0.1155(3) 0.44276(7) 0.0389(13) Uani 1 1 d . . . . .


_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 O1A 1.947(5) . ?
Zn1 O3A 1.967(4) 35_545 ?
Zn1 O1 1.985(3) . ?
Zn1 O1B 1.987(4) . ?
Zn1 Zn2 2.9588(8) . ?
Zn2 O4B 1.908(4) 34 ?
Zn2 O2B 1.939(4) . ?
Zn2 O4A 1.948(4) 35_545 ?
Zn2 O1 1.974(3) . ?
Zn3 O3B 2.067(4) 35 ?
Zn3 O3B 2.067(4) 34 ?
Zn3 O3B 2.067(4) 36 ?
Zn3 O1 2.111(3) 3_565 ?
Zn3 O1 2.111(3) . ?
Zn3 O1 2.111(3) 2_665 ?
Zn3 O2 2.397(6) . ?
O1 H1O1 0.9199(10) . ?
O2 H1O2 0.957(6) . ?
O2 H1O2 0.957(6) 2_665 ?
O2 H1O2 0.957(6) 3_565 ?
O1A C1A 1.257(11) . ?
O2A C1A 1.216(11) . ?
O3A C15A 1.256(6) . ?
O4A C15A 1.253(6) . ?
C1A C2A 1.489(9) . ?
C2A C14A 1.342(10) . ?
C2A C3A 1.398(10) . ?
C3A C4A 1.389(8) . ?
C3A H3A 0.9500 . ?
C4A C12A 1.399(8) . ?
C4A C5A 1.513(8) . ?
C5A C6A 1.513(7) . ?
C5A H5AA 0.9900 . ?
C5A H5AB 0.9900 . ?
C6A C7A 1.386(7) . ?
C6A C11A 1.387(8) . ?
C7A C8A 1.362(7) . ?
C7A H7A 0.9500 . ?
C8A C9A 1.393(8) . ?
C8A C15A 1.465(7) . ?
C9A C10A 1.396(8) . ?
C9A H9A 0.9500 . ?
C10A C11A 1.393(8) . ?
C10A H10A 0.9500 . ?
C11A C12A 1.461(7) . ?
C12A C13A 1.385(8) . ?
C13A C14A 1.383(9) . ?
C13A H13A 0.9500 . ?
C14A H14A 0.9500 . ?
O1B C1B 1.249(7) . ?
O2B C1B 1.254(7) . ?
O3B C15B 1.223(6) . ?
O4B C15B 1.271(6) . ?
C1B C2B 1.509(7) . ?
C2B C14B 1.394(8) . ?
C2B C3B 1.394(7) . ?
C3B C4B 1.373(7) . ?
C3B H3B 0.9500 . ?
C4B C12B 1.403(7) . ?
C4B C5B 1.514(7) . ?
C5B C6B 1.508(7) . ?
C5B H5BA 0.9900 . ?
C5B H5BB 0.9900 . ?
C6B C7B 1.387(7) . ?
C6B C11B 1.392(7) . ?
C7B C8B 1.401(7) . ?
C7B H7B 0.9500 . ?
C8B C9B 1.361(8) . ?
C8B C15B 1.512(7) . ?
C9B C10B 1.389(7) . ?
C9B H9B 0.9500 . ?
C10B C11B 1.380(7) . ?
C10B H10B 0.9500 . ?
C11B C12B 1.465(7) . ?
C12B C13B 1.391(7) . ?
C13B C14B 1.380(7) . ?
C13B H13B 0.9500 . ?
C14B H14B 0.9500 . ?

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
O1A Zn1 O3A 105.2(2) . 35_545 ?
O1A Zn1 O1 133.0(2) . . ?
O3A Zn1 O1 105.35(15) 35_545 . ?
O1A Zn1 O1B 105.2(2) . . ?
O3A Zn1 O1B 103.28(17) 35_545 . ?
O1 Zn1 O1B 101.42(15) . . ?
O1A Zn1 Zn2 174.3(2) . . ?
O3A Zn1 Zn2 79.47(12) 35_545 . ?
O1 Zn1 Zn2 41.50(10) . . ?
O1B Zn1 Zn2 76.47(11) . . ?
O4B Zn2 O2B 112.81(18) 34 . ?
O4B Zn2 O4A 108.20(17) 34 35_545 ?
O2B Zn2 O4A 104.25(18) . 35_545 ?
O4B Zn2 O1 119.36(16) 34 . ?
O2B Zn2 O1 104.27(16) . . ?
O4A Zn2 O1 106.82(16) 35_545 . ?
O4B Zn2 Zn1 160.33(13) 34 . ?
O2B Zn2 Zn1 82.15(12) . . ?
O4A Zn2 Zn1 78.68(12) 35_545 . ?
O1 Zn2 Zn1 41.79(10) . . ?
O3B Zn3 O3B 87.41(16) 35 34 ?
O3B Zn3 O3B 87.41(16) 35 36 ?
O3B Zn3 O3B 87.40(16) 34 36 ?
O3B Zn3 O1 96.68(14) 35 3_565 ?
O3B Zn3 O1 87.24(14) 34 3_565 ?
O3B Zn3 O1 173.11(15) 36 3_565 ?
O3B Zn3 O1 173.10(15) 35 . ?
O3B Zn3 O1 96.68(15) 34 . ?
O3B Zn3 O1 87.23(14) 36 . ?
O1 Zn3 O1 89.09(13) 3_565 . ?
O3B Zn3 O1 87.24(14) 35 2_665 ?
O3B Zn3 O1 173.11(14) 34 2_665 ?
O3B Zn3 O1 96.68(15) 36 2_665 ?
O1 Zn3 O1 89.08(13) 3_565 2_665 ?
O1 Zn3 O1 89.08(13) . 2_665 ?
O3B Zn3 O2 127.08(11) 35 . ?
O3B Zn3 O2 127.08(11) 34 . ?
O3B Zn3 O2 127.08(11) 36 . ?
O1 Zn3 O2 54.09(9) 3_565 . ?
O1 Zn3 O2 54.09(9) . . ?
O1 Zn3 O2 54.09(9) 2_665 . ?
Zn2 O1 Zn1 96.71(15) . . ?
Zn2 O1 Zn3 107.14(14) . . ?
Zn1 O1 Zn3 136.40(18) . . ?
Zn2 O1 H1O1 90(3) . . ?
Zn1 O1 H1O1 122(3) . . ?
Zn3 O1 H1O1 95(3) . . ?
Zn3 O2 H1O2 103.6(16) . . ?
Zn3 O2 H1O2 103.6(16) . 2_665 ?
H1O2 O2 H1O2 114.7(12) . 2_665 ?
Zn3 O2 H1O2 103.6(16) . 3_565 ?
H1O2 O2 H1O2 114.7(12) . 3_565 ?
H1O2 O2 H1O2 114.7(12) 2_665 3_565 ?
C1A O1A Zn1 107.4(6) . . ?
C1A O2A H1O2 157.9(14) . 2_665 ?
C15A O3A Zn1 127.2(4) . 29 ?
C15A O4A Zn2 129.6(3) . 29 ?
O2A C1A O1A 123.1(7) . . ?
O2A C1A C2A 119.7(10) . . ?
O1A C1A C2A 117.2(9) . . ?
C14A C2A C3A 120.6(6) . . ?
C14A C2A C1A 119.6(8) . . ?
C3A C2A C1A 119.8(8) . . ?
C4A C3A C2A 118.4(7) . . ?
C4A C3A H3A 120.8 . . ?
C2A C3A H3A 120.8 . . ?
C3A C4A C12A 120.2(6) . . ?
C3A C4A C5A 129.2(6) . . ?
C12A C4A C5A 110.6(5) . . ?
C4A C5A C6A 102.0(5) . . ?
C4A C5A H5AA 111.4 . . ?
C6A C5A H5AA 111.4 . . ?
C4A C5A H5AB 111.4 . . ?
C6A C5A H5AB 111.4 . . ?
H5AA C5A H5AB 109.2 . . ?
C7A C6A C11A 121.0(5) . . ?
C7A C6A C5A 128.9(5) . . ?
C11A C6A C5A 110.2(5) . . ?
C8A C7A C6A 119.7(5) . . ?
C8A C7A H7A 120.2 . . ?
C6A C7A H7A 120.2 . . ?
C7A C8A C9A 119.4(5) . . ?
C7A C8A C15A 120.1(5) . . ?
C9A C8A C15A 120.5(5) . . ?
C8A C9A C10A 122.4(5) . . ?
C8A C9A H9A 118.8 . . ?
C10A C9A H9A 118.8 . . ?
C11A C10A C9A 116.9(6) . . ?
C11A C10A H10A 121.6 . . ?
C9A C10A H10A 121.6 . . ?
C6A C11A C10A 120.6(5) . . ?
C6A C11A C12A 109.4(5) . . ?
C10A C11A C12A 130.0(6) . . ?
C13A C12A C4A 120.0(6) . . ?
C13A C12A C11A 132.0(6) . . ?
C4A C12A C11A 107.9(5) . . ?
C14A C13A C12A 118.3(7) . . ?
C14A C13A H13A 120.8 . . ?
C12A C13A H13A 120.8 . . ?
C2A C14A C13A 122.3(7) . . ?
C2A C14A H14A 118.9 . . ?
C13A C14A H14A 118.9 . . ?
O4A C15A O3A 124.5(5) . . ?
O4A C15A C8A 117.1(5) . . ?
O3A C15A C8A 118.4(5) . . ?
C1B O1B Zn1 130.0(4) . . ?
C1B O2B Zn2 124.7(4) . . ?
C15B O3B Zn3 145.0(4) . 28 ?
C15B O4B Zn2 118.4(4) . 28 ?
O1B C1B O2B 126.3(5) . . ?
O1B C1B C2B 117.1(5) . . ?
O2B C1B C2B 116.6(5) . . ?
C14B C2B C3B 121.1(5) . . ?
C14B C2B C1B 119.2(5) . . ?
C3B C2B C1B 119.7(5) . . ?
C4B C3B C2B 118.4(5) . . ?
C4B C3B H3B 120.8 . . ?
C2B C3B H3B 120.8 . . ?
C3B C4B C12B 120.3(5) . . ?
C3B C4B C5B 129.4(5) . . ?
C12B C4B C5B 110.3(4) . . ?
C6B C5B C4B 101.6(4) . . ?
C6B C5B H5BA 111.4 . . ?
C4B C5B H5BA 111.4 . . ?
C6B C5B H5BB 111.4 . . ?
C4B C5B H5BB 111.4 . . ?
H5BA C5B H5BB 109.3 . . ?
C7B C6B C11B 119.6(5) . . ?
C7B C6B C5B 128.9(5) . . ?
C11B C6B C5B 111.5(4) . . ?
C6B C7B C8B 118.3(5) . . ?
C6B C7B H7B 120.8 . . ?
C8B C7B H7B 120.8 . . ?
C9B C8B C7B 121.4(5) . . ?
C9B C8B C15B 119.4(5) . . ?
C7B C8B C15B 119.2(5) . . ?
C8B C9B C10B 120.7(5) . . ?
C8B C9B H9B 119.7 . . ?
C10B C9B H9B 119.7 . . ?
C11B C10B C9B 118.4(5) . . ?
C11B C10B H10B 120.8 . . ?
C9B C10B H10B 120.8 . . ?
C10B C11B C6B 121.5(5) . . ?
C10B C11B C12B 130.6(5) . . ?
C6B C11B C12B 107.9(5) . . ?
C13B C12B C4B 121.4(5) . . ?
C13B C12B C11B 129.9(5) . . ?
C4B C12B C11B 108.6(4) . . ?
C14B C13B C12B 117.8(5) . . ?
C14B C13B H13B 121.1 . . ?
C12B C13B H13B 121.1 . . ?
C13B C14B C2B 120.8(5) . . ?
C13B C14B H14B 119.6 . . ?
C2B C14B H14B 119.6 . . ?
O3B C15B O4B 126.2(5) . . ?
O3B C15B C8B 118.4(5) . . ?
O4B C15B C8B 115.5(5) . . ?

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
Zn1 O1A C1A O2A 7.9(10) . . . . ?
Zn1 O1A C1A C2A -169.3(5) . . . . ?
O2A C1A C2A C14A -21.8(11) . . . . ?
O1A C1A C2A C14A 155.5(7) . . . . ?
O2A C1A C2A C3A 160.6(7) . . . . ?
O1A C1A C2A C3A -22.1(10) . . . . ?
C14A C2A C3A C4A 0.9(11) . . . . ?
C1A C2A C3A C4A 178.5(6) . . . . ?
C2A C3A C4A C12A -3.4(10) . . . . ?
C2A C3A C4A C5A 177.1(6) . . . . ?
C3A C4A C5A C6A 177.9(7) . . . . ?
C12A C4A C5A C6A -1.7(7) . . . . ?
C4A C5A C6A C7A -179.5(6) . . . . ?
C4A C5A C6A C11A 1.5(7) . . . . ?
C11A C6A C7A C8A 0.7(9) . . . . ?
C5A C6A C7A C8A -178.3(6) . . . . ?
C6A C7A C8A C9A -1.3(9) . . . . ?
C6A C7A C8A C15A 179.4(5) . . . . ?
C7A C8A C9A C10A 0.6(9) . . . . ?
C15A C8A C9A C10A 179.8(6) . . . . ?
C8A C9A C10A C11A 0.8(10) . . . . ?
C7A C6A C11A C10A 0.8(9) . . . . ?
C5A C6A C11A C10A 179.9(6) . . . . ?
C7A C6A C11A C12A -179.9(5) . . . . ?
C5A C6A C11A C12A -0.8(7) . . . . ?
C9A C10A C11A C6A -1.4(9) . . . . ?
C9A C10A C11A C12A 179.4(6) . . . . ?
C3A C4A C12A C13A 3.2(10) . . . . ?
C5A C4A C12A C13A -177.2(6) . . . . ?
C3A C4A C12A C11A -178.3(6) . . . . ?
C5A C4A C12A C11A 1.3(7) . . . . ?
C6A C11A C12A C13A 178.0(7) . . . . ?
C10A C11A C12A C13A -2.8(12) . . . . ?
C6A C11A C12A C4A -0.3(7) . . . . ?
C10A C11A C12A C4A 179.0(6) . . . . ?
C4A C12A C13A C14A -0.5(10) . . . . ?
C11A C12A C13A C14A -178.6(7) . . . . ?
C3A C2A C14A C13A 1.8(11) . . . . ?
C1A C2A C14A C13A -175.8(7) . . . . ?
C12A C13A C14A C2A -2.0(11) . . . . ?
Zn2 O4A C15A O3A -3.1(8) 29 . . . ?
Zn2 O4A C15A C8A 177.2(4) 29 . . . ?
Zn1 O3A C15A O4A 9.3(8) 29 . . . ?
Zn1 O3A C15A C8A -171.0(3) 29 . . . ?
C7A C8A C15A O4A 5.5(8) . . . . ?
C9A C8A C15A O4A -173.8(5) . . . . ?
C7A C8A C15A O3A -174.2(5) . . . . ?
C9A C8A C15A O3A 6.5(8) . . . . ?
Zn1 O1B C1B O2B 0.2(9) . . . . ?
Zn1 O1B C1B C2B 179.9(4) . . . . ?
Zn2 O2B C1B O1B -5.8(9) . . . . ?
Zn2 O2B C1B C2B 174.5(4) . . . . ?
O1B C1B C2B C14B 171.2(6) . . . . ?
O2B C1B C2B C14B -9.0(8) . . . . ?
O1B C1B C2B C3B -10.1(8) . . . . ?
O2B C1B C2B C3B 169.6(5) . . . . ?
C14B C2B C3B C4B 0.9(9) . . . . ?
C1B C2B C3B C4B -177.6(5) . . . . ?
C2B C3B C4B C12B 0.3(8) . . . . ?
C2B C3B C4B C5B 180.0(5) . . . . ?
C3B C4B C5B C6B -179.8(5) . . . . ?
C12B C4B C5B C6B -0.1(6) . . . . ?
C4B C5B C6B C7B -178.7(5) . . . . ?
C4B C5B C6B C11B 2.1(6) . . . . ?
C11B C6B C7B C8B 3.5(8) . . . . ?
C5B C6B C7B C8B -175.7(5) . . . . ?
C6B C7B C8B C9B -0.6(8) . . . . ?
C6B C7B C8B C15B -178.4(5) . . . . ?
C7B C8B C9B C10B -2.0(9) . . . . ?
C15B C8B C9B C10B 175.8(5) . . . . ?
C8B C9B C10B C11B 1.7(9) . . . . ?
C9B C10B C11B C6B 1.3(9) . . . . ?
C9B C10B C11B C12B 179.5(6) . . . . ?
C7B C6B C11B C10B -3.9(9) . . . . ?
C5B C6B C11B C10B 175.4(5) . . . . ?
C7B C6B C11B C12B 177.5(5) . . . . ?
C5B C6B C11B C12B -3.2(6) . . . . ?
C3B C4B C12B C13B -1.7(8) . . . . ?
C5B C4B C12B C13B 178.5(5) . . . . ?
C3B C4B C12B C11B 178.0(5) . . . . ?
C5B C4B C12B C11B -1.7(6) . . . . ?
C10B C11B C12B C13B 4.3(10) . . . . ?
C6B C11B C12B C13B -177.3(6) . . . . ?
C10B C11B C12B C4B -175.3(6) . . . . ?
C6B C11B C12B C4B 3.1(6) . . . . ?
C4B C12B C13B C14B 1.8(9) . . . . ?
C11B C12B C13B C14B -177.8(6) . . . . ?
C12B C13B C14B C2B -0.5(9) . . . . ?
C3B C2B C14B C13B -0.8(9) . . . . ?
C1B C2B C14B C13B 177.8(6) . . . . ?
Zn3 O3B C15B O4B 6.1(10) 28 . . . ?
Zn3 O3B C15B C8B -173.1(4) 28 . . . ?
Zn2 O4B C15B O3B -14.8(7) 28 . . . ?
Zn2 O4B C15B C8B 164.4(3) 28 . . . ?
C9B C8B C15B O3B 23.7(8) . . . . ?
C7B C8B C15B O3B -158.4(5) . . . . ?
C9B C8B C15B O4B -155.6(5) . . . . ?
C7B C8B C15B O4B 22.3(7) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
O1 H1O1 O1 0.9199(10) 2.49(5) 2.962(6) 112(4) 3_565 yes
O1 H1O1 O2A 0.9199(10) 1.98(3) 2.752(6) 141(4) 3_565 yes
O2 H1O2 O2A 0.957(6) 1.42(4) 2.160(6) 130(5) 3_565 yes

_refine_diff_density_max         0.595
_refine_diff_density_min         -1.541
_refine_diff_density_rms         0.106
























