# Electronic Supplementary Material (ESI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 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_DUT-180-cp
_database_code_depnum_ccdc_archive 'CCDC 2247742'
loop_
_audit_author_name
_audit_author_address
'Volodymyr Bon'
;Technische Universitaet Dresden
Germany
;
_audit_update_record             
;
2023-03-10 deposited with the CCDC.	2023-05-05 downloaded from the CCDC.
;
_audit_creation_date             2021-07-23
_audit_creation_method           'Materials Studio'
_symmetry_space_group_name_H-M   IMMA
_symmetry_Int_Tables_number      74
_symmetry_cell_setting           orthorhombic
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y+1/2,z
-x,y+1/2,-z
x,-y,-z
-x,-y,-z
x,y+1/2,-z
x,-y+1/2,z
-x,y,z
x+1/2,y+1/2,z+1/2
-x+1/2,-y,z+1/2
-x+1/2,y,-z+1/2
x+1/2,-y+1/2,-z+1/2
-x+1/2,-y+1/2,-z+1/2
x+1/2,y,-z+1/2
x+1/2,-y,z+1/2
-x+1/2,y+1/2,z+1/2
_cell_length_a                   25.6252
_cell_length_b                   46.9376
_cell_length_c                   7.1732
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                90.0000
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
C1 C 0.06983 0.97275 -0.39504 0.08280 Uani 1.00
C2 C 0.13200 0.95140 -0.17091 0.08903 Uani 1.00
H3 H 0.10959 0.95934 -0.05297 0.12700 Uiso 1.00
C4 C 0.17461 0.93331 -0.13619 0.10399 Uani 1.00
H5 H 0.18405 0.92738 0.00712 0.14200 Uiso 1.00
C6 C 0.19236 0.93098 -0.46985 0.10152 Uani 1.00
H7 H 0.21589 0.92347 0.41381 0.14500 Uiso 1.00
C8 C 0.15023 0.94935 -0.50464 0.09706 Uani 1.00
H9 H 0.14194 0.95559 0.35176 0.12700 Uiso 1.00
C10 C 0.20542 0.92323 -0.28522 0.08528 Uani 1.00
C11 C 0.26929 0.85861 -0.40718 0.09730 Uani 1.00
H12 H 0.28408 0.86974 -0.53039 0.17500 Uiso 1.00
C13 C 0.26916 0.82914 -0.40744 0.09545 Uani 1.00
H14 H 0.28464 0.81811 -0.52999 0.17500 Uiso 1.00
C15 C 0.12000 0.96003 -0.35531 0.08129 Uani 1.00
O16 O 0.04991 0.96972 0.44224 0.09798 Uani 1.00
O17 O 0.04801 0.98823 -0.27183 0.09039 Uani 1.00
C19 C 0.25377 0.76474 -0.42014 0.00000 Uiso 1.00
H H 0.25590 0.77577 -0.55358 0.00000 Uiso 1.00
C18 C 0.25000 0.77980 -0.25000 0.00000 Uiso 1.00
C20 C 0.25000 0.87364 -0.25000 0.08609 Uani 1.00
C21 C 0.25000 0.81408 -0.25000 0.08216 Uani 1.00
N22 N 0.25000 0.90564 -0.25000 0.09590 Uani 1.00
O23 O 0.00000 0.96681 0.08497 0.13444 Uani 1.00
Zn24 Zn 0.00000 0.98584 0.30457 0.06441 Uani 1.00
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_ccdc_geom_bond_type
C1 O16 1.282 1_554 A
C1 O17 1.273 . A
C1 C15 1.446 . S
C2 C4 1.405 . A
C2 C15 1.417 . A
C2 H3 1.088 . S
C4 C10 1.411 . A
C4 H5 1.092 . S
C6 C8 1.404 . A
C6 C10 1.414 . A
C6 H7 1.088 1_554 S
H7 C6 1.088 1_556 S
C8 C15 1.414 . A
C8 H9 1.092 1_554 S
H9 C8 1.092 1_556 S
C10 N22 1.432 . S
C11 C20 1.419 . A
C11 C13 1.384 . A
C11 H12 1.094 . S
C13 C21 1.420 . A
C13 H14 1.095 . S
O16 C1 1.282 1_556 A
O16 Zn24 1.784 . S
O17 Zn24 1.747 4_575 S
C19 C18 1.414 . A
C19 C19 1.384 7_565 A
C19 H 1.090 . S
C18 C21 1.609 . S
C18 C19 1.414 11_554 A
C20 C11 1.419 11_554 A
C20 N22 1.502 . S
C21 C13 1.420 11_554 A
N22 C10 1.432 11_554 S
O23 Zn24 1.811 . S
Zn24 O16 1.784 8 S
Zn24 O17 1.747 4_575 S
Zn24 O17 1.747 5_575 S
_chemical_name_systematic        'DUT-180 contracted pore phase'
_exptl_crystal_colour            colorless
_exptl_crystal_description       block
_diffrn_ambient_temperature      298
_exptl_crystal_recrystallization_method 'Desolvation of DUT-180 open pore phase'
_chemical_properties_physical    Air-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_DUT-180
_database_code_depnum_ccdc_archive 'CCDC 2247743'
loop_
_audit_author_name
_audit_author_address
'Volodymyr Bon'
;Technische Universitaet Dresden
Germany
;
_audit_update_record             
;
2023-03-10 deposited with the CCDC.	2023-05-05 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        'DUT-180 open pore phase'
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C23 H14 N O5 Zn'
_chemical_formula_weight         449.72

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'
N N 0.0061 0.0033 '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      orthorhombic
_space_group_IT_number           74
_space_group_name_H-M_alt        'I m m a'
_space_group_name_Hall           '-I 2b 2'

_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, -y+1/2, z'
'-x, y+1/2, -z'
'x, -y, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, -y+1, z+1/2'
'-x+1/2, y+1, -z+1/2'
'x+1/2, -y+1/2, -z+1/2'
'-x, -y, -z'
'x, y-1/2, -z'
'x, -y-1/2, z'
'-x, y, z'
'-x+1/2, -y+1/2, -z+1/2'
'x+1/2, y, -z+1/2'
'x+1/2, -y, z+1/2'
'-x+1/2, y+1/2, z+1/2'

_cell_length_a                   23.369(12)
_cell_length_b                   44.49(2)
_cell_length_c                   17.204(9)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     17888(16)
_cell_formula_units_Z            8
_cell_measurement_temperature    101(2)
_cell_measurement_reflns_used    3171
_cell_measurement_theta_min      2.16
_cell_measurement_theta_max      16.42

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    0.334
_exptl_crystal_F_000             1832
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.190
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.080
_exptl_absorpt_coefficient_mu    0.282
_shelx_estimated_absorpt_T_min   0.948
_shelx_estimated_absorpt_T_max   0.978
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      101(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            47731
_diffrn_reflns_av_unetI/netI     0.1142
_diffrn_reflns_av_R_equivalents  0.1557
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_k_min       -52
_diffrn_reflns_limit_k_max       39
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         1.269
_diffrn_reflns_theta_max         25.074
_diffrn_reflns_theta_full        25.074
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measured_fraction_theta_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_point_group_measured_fraction_full 0.988
_reflns_number_total             8195
_reflns_number_gt                3014
_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 APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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)+(0.0501P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8195
_refine_ls_number_parameters     150
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1417
_refine_ls_R_factor_gt           0.0485
_refine_ls_wR_factor_ref         0.1530
_refine_ls_wR_factor_gt          0.1206
_refine_ls_goodness_of_fit_ref   1.001
_refine_ls_restrained_S_all      1.001
_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 0.500000 0.47580(2) 0.44131(3) 0.0939(2) Uani 1 2 d S T P . .
N1 N 0.750000 0.58990(9) 0.250000 0.173(2) Uani 1 2 d S T P . .
O1 O 0.56039(9) 0.50246(5) 0.39431(15) 0.1277(9) Uani 1 1 d . . . . .
O2 O 0.56083(10) 0.53956(5) 0.48477(18) 0.1278(9) Uani 1 1 d . . . . .
O3 O 0.500000 0.44222(7) 0.3634(2) 0.1619(13) Uani 1 2 d S T P . .
C1 C 0.57813(15) 0.52706(10) 0.4212(3) 0.1187(14) Uani 1 1 d . . . . .
C2 C 0.62419(14) 0.54332(8) 0.3747(3) 0.1151(12) Uani 1 1 d . . . . .
C3 C 0.64654(15) 0.56998(9) 0.4051(2) 0.1354(14) Uani 1 1 d . . . . .
H3 H 0.633450 0.577805 0.453307 0.163 Uiso 1 1 calc R U . . .
C4 C 0.68852(17) 0.58461(7) 0.3624(3) 0.1548(17) Uani 1 1 d . . . . .
H4 H 0.705111 0.602563 0.382059 0.186 Uiso 1 1 calc R U . . .
C5 C 0.70660(15) 0.57323(9) 0.2909(3) 0.1396(16) Uani 1 1 d . . . . .
C6 C 0.68391(18) 0.54716(9) 0.2621(3) 0.1570(17) Uani 1 1 d . . . . .
H6 H 0.696253 0.539408 0.213475 0.188 Uiso 1 1 calc R U . . .
C7 C 0.64332(17) 0.53254(8) 0.3045(3) 0.1348(15) Uani 1 1 d . . . . .
H7 H 0.627741 0.514329 0.284874 0.162 Uiso 1 1 calc R U . . .
C8 C 0.750000 0.62293(11) 0.250000 0.155(2) Uani 1 2 d S T P . .
C9 C 0.80011(17) 0.63796(8) 0.2625(3) 0.184(2) Uani 1 1 d . . . . .
H9 H 0.834643 0.627319 0.271986 0.221 Uiso 1 1 calc R U . . .
C10 C 0.79944(17) 0.66842(8) 0.2610(3) 0.184(2) Uani 1 1 d . . . . .
H10 H 0.834348 0.679041 0.267740 0.220 Uiso 1 1 calc R U . . .
C11 C 0.750000 0.68432(12) 0.250000 0.168(3) Uani 1 2 d S T P A .
C12 C 0.750000 0.71806(14) 0.250000 0.172(3) Uani 1 2 d S T P . .
C13A C 0.7882(7) 0.7338(3) 0.2920(9) 0.181(5) Uani 0.5 1 d . . P A 1
H13A H 0.815787 0.723396 0.322235 0.218 Uiso 0.5 1 calc R U P A 1
C13B C 0.7933(6) 0.7348(2) 0.2213(9) 0.204(8) Uani 0.5 1 d . . P A 2
H13B H 0.825526 0.724727 0.199918 0.244 Uiso 0.5 1 calc R U P A 2


_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 O3 2.007(3) . ?
Zn1 O1 2.013(2) 12_655 ?
Zn1 O1 2.013(2) . ?
Zn1 O2 2.026(3) 4_566 ?
Zn1 O2 2.026(3) 9_666 ?
Zn1 Zn1 2.9522(14) 9_666 ?
N1 C5 1.441(4) . ?
N1 C5 1.441(4) 7_645 ?
N1 C8 1.470(5) . ?
O1 C1 1.259(4) . ?
O2 C1 1.292(4) . ?
C1 C2 1.524(5) . ?
C2 C7 1.375(5) . ?
C2 C3 1.398(4) . ?
C3 C4 1.388(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.395(5) . ?
C4 H4 0.9500 . ?
C5 C6 1.368(5) . ?
C6 C7 1.362(4) . ?
C6 H6 0.9500 . ?
C7 H7 0.9500 . ?
C8 C9 1.365(4) 7_645 ?
C8 C9 1.365(4) . ?
C9 C10 1.355(4) . ?
C9 H9 0.9500 . ?
C10 C11 1.368(4) . ?
C10 H10 0.9500 . ?
C11 C12 1.501(7) . ?
C12 C13A 1.346(15) . ?
C12 C13A 1.346(15) 7_645 ?
C12 C13B 1.352(13) 7_645 ?
C12 C13B 1.352(13) . ?
C13A C13A 1.44(3) 11_575 ?
C13A H13A 0.9500 . ?
C13B C13B 1.35(2) 11_575 ?
C13B H13B 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
O3 Zn1 O1 99.80(11) . 12_655 ?
O3 Zn1 O1 99.80(11) . . ?
O1 Zn1 O1 89.02(13) 12_655 . ?
O3 Zn1 O2 99.69(11) . 4_566 ?
O1 Zn1 O2 160.51(10) 12_655 4_566 ?
O1 Zn1 O2 87.65(10) . 4_566 ?
O3 Zn1 O2 99.69(11) . 9_666 ?
O1 Zn1 O2 87.65(10) 12_655 9_666 ?
O1 Zn1 O2 160.51(10) . 9_666 ?
O2 Zn1 O2 89.12(14) 4_566 9_666 ?
O3 Zn1 Zn1 178.75(11) . 9_666 ?
O1 Zn1 Zn1 81.08(8) 12_655 9_666 ?
O1 Zn1 Zn1 81.08(8) . 9_666 ?
O2 Zn1 Zn1 79.43(9) 4_566 9_666 ?
O2 Zn1 Zn1 79.43(9) 9_666 9_666 ?
C5 N1 C5 118.0(4) . 7_645 ?
C5 N1 C8 121.0(2) . . ?
C5 N1 C8 121.0(2) 7_645 . ?
C1 O1 Zn1 126.6(3) . . ?
C1 O2 Zn1 127.3(3) . 9_666 ?
O1 C1 O2 125.6(4) . . ?
O1 C1 C2 116.9(4) . . ?
O2 C1 C2 117.5(4) . . ?
C7 C2 C3 120.2(3) . . ?
C7 C2 C1 121.7(4) . . ?
C3 C2 C1 118.1(5) . . ?
C4 C3 C2 117.7(4) . . ?
C4 C3 H3 121.2 . . ?
C2 C3 H3 121.2 . . ?
C3 C4 C5 120.7(4) . . ?
C3 C4 H4 119.7 . . ?
C5 C4 H4 119.7 . . ?
C6 C5 C4 120.6(4) . . ?
C6 C5 N1 122.2(5) . . ?
C4 C5 N1 117.2(4) . . ?
C7 C6 C5 118.8(4) . . ?
C7 C6 H6 120.6 . . ?
C5 C6 H6 120.6 . . ?
C6 C7 C2 122.0(4) . . ?
C6 C7 H7 119.0 . . ?
C2 C7 H7 119.0 . . ?
C9 C8 C9 121.3(5) 7_645 . ?
C9 C8 N1 119.3(2) 7_645 . ?
C9 C8 N1 119.3(2) . . ?
C10 C9 C8 118.5(4) . . ?
C10 C9 H9 120.8 . . ?
C8 C9 H9 120.8 . . ?
C9 C10 C11 122.0(4) . . ?
C9 C10 H10 119.0 . . ?
C11 C10 H10 119.0 . . ?
C10 C11 C10 117.7(5) . 7_645 ?
C10 C11 C12 121.1(2) . . ?
C10 C11 C12 121.1(2) 7_645 . ?
C13A C12 C13A 117.1(13) . 7_645 ?
C13A C12 C13B 90.7(6) . 7_645 ?
C13A C12 C13B 53.9(6) 7_645 7_645 ?
C13B C12 C13B 113.0(10) 7_645 . ?
C13A C12 C11 121.4(6) . . ?
C13A C12 C11 121.4(6) 7_645 . ?
C13B C12 C11 123.5(5) 7_645 . ?
C13B C12 C11 123.5(5) . . ?
C12 C13A C13A 121.4(6) . 11_575 ?
C12 C13A H13A 119.3 . . ?
C13A C13A H13A 119.3 11_575 . ?
C13B C13B C12 123.5(5) 11_575 . ?
C13B C13B H13B 118.2 11_575 . ?
C12 C13B H13B 118.2 . . ?

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 O1 C1 O2 0.6(5) . . . . ?
Zn1 O1 C1 C2 -179.72(19) . . . . ?
Zn1 O2 C1 O1 -1.1(6) 9_666 . . . ?
Zn1 O2 C1 C2 179.18(19) 9_666 . . . ?
O1 C1 C2 C7 3.5(5) . . . . ?
O2 C1 C2 C7 -176.8(3) . . . . ?
O1 C1 C2 C3 -177.1(3) . . . . ?
O2 C1 C2 C3 2.6(5) . . . . ?
C7 C2 C3 C4 -0.7(5) . . . . ?
C1 C2 C3 C4 179.9(3) . . . . ?
C2 C3 C4 C5 1.3(6) . . . . ?
C3 C4 C5 C6 -1.0(6) . . . . ?
C3 C4 C5 N1 179.5(3) . . . . ?
C5 N1 C5 C6 -37.8(3) 7_645 . . . ?
C8 N1 C5 C6 142.2(3) . . . . ?
C5 N1 C5 C4 141.7(4) 7_645 . . . ?
C8 N1 C5 C4 -38.3(4) . . . . ?
C4 C5 C6 C7 0.0(6) . . . . ?
N1 C5 C6 C7 179.5(3) . . . . ?
C5 C6 C7 C2 0.6(6) . . . . ?
C3 C2 C7 C6 -0.3(6) . . . . ?
C1 C2 C7 C6 179.1(3) . . . . ?
C5 N1 C8 C9 -45.2(3) . . . 7_645 ?
C5 N1 C8 C9 134.8(3) 7_645 . . 7_645 ?
C5 N1 C8 C9 134.8(3) . . . . ?
C5 N1 C8 C9 -45.2(3) 7_645 . . . ?
C9 C8 C9 C10 -1.1(3) 7_645 . . . ?
N1 C8 C9 C10 178.9(3) . . . . ?
C8 C9 C10 C11 2.2(7) . . . . ?
C9 C10 C11 C10 -1.1(4) . . . 7_645 ?
C9 C10 C11 C12 178.9(4) . . . . ?
C10 C11 C12 C13A -29.7(8) . . . . ?
C10 C11 C12 C13A 150.3(8) 7_645 . . . ?
C10 C11 C12 C13A 150.3(8) . . . 7_645 ?
C10 C11 C12 C13A -29.7(8) 7_645 . . 7_645 ?
C10 C11 C12 C13B -144.7(10) . . . 7_645 ?
C10 C11 C12 C13B 35.3(10) 7_645 . . 7_645 ?
C10 C11 C12 C13B 35.3(10) . . . . ?
C10 C11 C12 C13B -144.7(10) 7_645 . . . ?
C13A C12 C13A C13A 0.001(5) 7_645 . . 11_575 ?
C11 C12 C13A C13A 180.001(2) . . . 11_575 ?
C13B C12 C13B C13B -0.006(3) 7_645 . . 11_575 ?
C11 C12 C13B C13B 179.997(1) . . . 11_575 ?

_refine_diff_density_max         0.260
_refine_diff_density_min         -0.191
_refine_diff_density_rms         0.029




_exptl_crystal_recrystallization_method 'solvothermal synthesis'
_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_DUT-190
_database_code_depnum_ccdc_archive 'CCDC 2247744'
loop_
_audit_author_name
_audit_author_address
'Volodymyr Bon'
;Technische Universitaet Dresden
Germany
;
_audit_update_record             
;
2023-03-10 deposited with the CCDC.	2023-05-05 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        'DUT-190 open pore phase'
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C69 H42 N3 O13 Zn4'
_chemical_formula_weight         1382.53

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'
N N 0.0061 0.0033 '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                   25.7659(7)
_cell_length_b                   25.7659(7)
_cell_length_c                   141.344(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     81264(5)
_cell_formula_units_Z            12
_cell_measurement_temperature    101(2)
_cell_measurement_reflns_used    9928
_cell_measurement_theta_min      2.16
_cell_measurement_theta_max      16.38

_exptl_crystal_description       rhombic
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    0.339
_exptl_crystal_F_000             8412
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.120
_exptl_absorpt_coefficient_mu    0.365
_shelx_estimated_absorpt_T_min   0.947
_shelx_estimated_absorpt_T_max   0.957
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      101(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            392276
_diffrn_reflns_av_unetI/netI     0.0611
_diffrn_reflns_av_R_equivalents  0.2280
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_l_min       -166
_diffrn_reflns_limit_l_max       168
_diffrn_reflns_theta_min         0.864
_diffrn_reflns_theta_max         25.117
_diffrn_reflns_theta_full        25.117
_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             16126
_reflns_number_gt                5705
_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 APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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)+(0.1774P)²+20.6028P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         16126
_refine_ls_number_parameters     286
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.2167
_refine_ls_R_factor_gt           0.0768
_refine_ls_wR_factor_ref         0.3450
_refine_ls_wR_factor_gt          0.2202
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_restrained_S_all      1.014
_refine_ls_shift/su_max          0.002
_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 0.27313(3) 0.58769(3) 0.49728(2) 0.1272(4) Uani 1 1 d . . . . .
Zn2 Zn 0.333333 0.666667 0.51543(2) 0.1134(4) Uani 1 3 d S T P . .
N1 N 0.4118(3) 0.4162(3) 0.46552(3) 0.171(2) Uani 1 1 d . . . . .
O1 O 0.333333 0.666667 0.50181(3) 0.1119(16) Uani 1 3 d S T P . .
O2 O 0.3067(3) 0.5521(3) 0.48943(4) 0.199(2) Uani 1 1 d . . . . .
O3 O 0.4063(3) 0.6207(3) 0.48943(4) 0.1789(19) Uani 1 1 d . . . . .
O4 O 0.5450(2) 0.3199(2) 0.49180(3) 0.1659(16) Uani 1 1 d . . . . .
O5 O 0.6026(2) 0.34465(18) 0.47921(3) 0.1354(12) Uani 1 1 d . . . . .
C1 C 0.3609(6) 0.5718(5) 0.48687(5) 0.169(3) Uani 1 1 d . . . . .
C2 C 0.3725(4) 0.5296(4) 0.48133(4) 0.149(2) Uani 1 1 d . . . . .
C3 C 0.3287(4) 0.4810(4) 0.47667(6) 0.194(3) Uani 1 1 d . . . . .
H3A H 0.288576 0.473004 0.477008 0.232 Uiso 1 1 calc R U . . .
C4 C 0.3410(4) 0.4434(4) 0.47150(5) 0.200(4) Uani 1 1 d . . . . .
H4A H 0.309491 0.409540 0.468406 0.240 Uiso 1 1 calc R U . . .
C5 C 0.3976(4) 0.4543(4) 0.47082(4) 0.161(3) Uani 1 1 d . . . . .
C6 C 0.4448(3) 0.5044(4) 0.47522(5) 0.172(3) Uani 1 1 d . . . . .
H6A H 0.484959 0.512733 0.474685 0.206 Uiso 1 1 calc R U . . .
C7 C 0.4305(4) 0.5416(3) 0.48042(4) 0.163(2) Uani 1 1 d . . . . .
H7A H 0.461693 0.576189 0.483416 0.196 Uiso 1 1 calc R U . . .
C8 C 0.5587(3) 0.3415(3) 0.48352(4) 0.139(2) Uani 1 1 d . . . . .
C9 C 0.5208(3) 0.3571(3) 0.47857(4) 0.1299(18) Uani 1 1 d . . . . .
C10 C 0.4748(3) 0.3580(3) 0.48335(4) 0.157(2) Uani 1 1 d . . . . .
H10A H 0.468649 0.346601 0.489829 0.189 Uiso 1 1 calc R U . . .
C11 C 0.4369(3) 0.3751(3) 0.47905(4) 0.171(3) Uani 1 1 d . . . . .
H11A H 0.404577 0.373538 0.482510 0.205 Uiso 1 1 calc R U . . .
C12 C 0.4466(3) 0.3946(3) 0.46962(4) 0.154(2) Uani 1 1 d . . . . .
C13 C 0.4921(3) 0.3932(3) 0.46494(4) 0.156(2) Uani 1 1 d . . . . .
H13A H 0.498496 0.404683 0.458475 0.187 Uiso 1 1 calc R U . . .
C14 C 0.5292(3) 0.3758(3) 0.46915(4) 0.147(2) Uani 1 1 d . . . . .
H14A H 0.560956 0.376637 0.465606 0.176 Uiso 1 1 calc R U . . .
C15 C 0.3955(3) 0.4058(4) 0.45561(4) 0.165(3) Uani 1 1 d . . . . .
C16 C 0.3947(4) 0.4509(4) 0.45069(5) 0.207(4) Uani 1 1 d . . . . .
H16A H 0.404458 0.487579 0.453729 0.249 Uiso 1 1 calc R U . . .
C17 C 0.3790(4) 0.4423(4) 0.44096(5) 0.210(4) Uani 1 1 d . . . . .
H17A H 0.377252 0.472861 0.437462 0.252 Uiso 1 1 calc R U . . .
C18 C 0.3663(4) 0.3888(4) 0.43657(4) 0.176(3) Uani 1 1 d . . . . .
C19 C 0.3685(4) 0.3461(3) 0.44183(4) 0.194(3) Uani 1 1 d . . . . .
H19A H 0.359664 0.309549 0.438854 0.232 Uiso 1 1 calc R U . . .
C20 C 0.3831(4) 0.3532(3) 0.45133(4) 0.189(3) Uani 1 1 d . . . . .
H20A H 0.384498 0.322389 0.454800 0.227 Uiso 1 1 calc R U . . .
C21 C 0.3499(5) 0.3807(4) 0.42613(5) 0.174(3) Uani 1 1 d . . . . .
C22A C 0.3728(14) 0.4293(16) 0.42067(19) 0.273(17) Uani 0.5 1 d . . P A 1
H22A H 0.385773 0.469010 0.418608 0.327 Uiso 0.5 1 calc R U P A 1
C23A C 0.3560(16) 0.3446(13) 0.42063(15) 0.212(15) Uani 0.5 1 d . . P A 1
H23A H 0.385605 0.333357 0.421453 0.255 Uiso 0.5 1 calc R U P A 1
C22B C 0.3205(13) 0.4076(11) 0.42213(15) 0.230(15) Uani 0.5 1 d . . P A 2
H22B H 0.292461 0.416546 0.424967 0.276 Uiso 0.5 1 calc R U P A 2
C23B C 0.322(2) 0.3243(19) 0.4230(2) 0.31(2) Uani 0.5 1 d . . P A 2
H23B H 0.296716 0.288176 0.426340 0.372 Uiso 0.5 1 calc R U P A 2


_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 1.902(6) . ?
Zn1 O4 1.939(4) 21_556 ?
Zn1 O3 1.945(5) 3_565 ?
Zn1 O1 1.9498(18) . ?
Zn1 Zn2 3.1577(9) . ?
Zn2 O1 1.924(5) . ?
Zn2 O5 1.966(4) 20_566 ?
Zn2 O5 1.966(4) 21_556 ?
Zn2 O5 1.966(4) 19_666 ?
N1 C12 1.396(7) . ?
N1 C5 1.420(7) . ?
N1 C15 1.449(6) . ?
O2 C1 1.276(9) . ?
O3 C1 1.269(10) . ?
O4 C8 1.268(7) . ?
O5 C8 1.251(7) . ?
C1 C2 1.487(10) . ?
C2 C3 1.364(9) . ?
C2 C7 1.372(8) . ?
C3 C4 1.371(8) . ?
C3 H3A 0.9500 . ?
C4 C5 1.344(9) . ?
C4 H4A 0.9500 . ?
C5 C6 1.399(9) . ?
C6 C7 1.397(8) . ?
C6 H6A 0.9500 . ?
C7 H7A 0.9500 . ?
C8 C9 1.412(8) . ?
C9 C10 1.373(8) . ?
C9 C14 1.396(7) . ?
C10 C11 1.396(8) . ?
C10 H10A 0.9500 . ?
C11 C12 1.402(8) . ?
C11 H11A 0.9500 . ?
C12 C13 1.361(8) . ?
C13 C14 1.378(7) . ?
C13 H13A 0.9500 . ?
C14 H14A 0.9500 . ?
C15 C16 1.363(9) . ?
C15 C20 1.367(8) . ?
C16 C17 1.419(8) . ?
C16 H16A 0.9500 . ?
C17 C18 1.393(8) . ?
C17 H17A 0.9500 . ?
C18 C19 1.353(8) . ?
C18 C21 1.521(8) . ?
C19 C20 1.381(7) . ?
C19 H19A 0.9500 . ?
C20 H20A 0.9500 . ?
C21 C23A 1.28(2) . ?
C21 C22A 1.33(3) . ?
C21 C23B 1.33(4) . ?
C21 C22B 1.38(2) . ?
C22A C23A 2.00(4) . ?
C22A H22A 0.9500 . ?
C23A C23A 1.51(5) 12 ?
C23A H23A 0.9500 . ?
C22B C22B 1.65(5) 12 ?
C22B H22B 0.9500 . ?
C23B C23B 1.87(7) 12 ?
C23B H23B 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 O4 120.4(3) . 21_556 ?
O2 Zn1 O3 105.4(2) . 3_565 ?
O4 Zn1 O3 101.4(2) 21_556 3_565 ?
O2 Zn1 O1 112.3(2) . . ?
O4 Zn1 O1 106.21(19) 21_556 . ?
O3 Zn1 O1 110.5(2) 3_565 . ?
O2 Zn1 Zn2 126.12(17) . . ?
O4 Zn1 Zn2 71.79(14) 21_556 . ?
O3 Zn1 Zn2 124.29(17) 3_565 . ?
O1 Zn1 Zn2 35.13(14) . . ?
O1 Zn2 O5 112.67(13) . 20_566 ?
O1 Zn2 O5 112.67(13) . 21_556 ?
O5 Zn2 O5 106.09(14) 20_566 21_556 ?
O1 Zn2 O5 112.67(13) . 19_666 ?
O5 Zn2 O5 106.09(14) 20_566 19_666 ?
O5 Zn2 O5 106.09(14) 21_556 19_666 ?
O1 Zn2 Zn1 35.672(15) . . ?
O5 Zn2 Zn1 137.07(13) 20_566 . ?
O5 Zn2 Zn1 79.12(13) 21_556 . ?
O5 Zn2 Zn1 113.32(12) 19_666 . ?
O1 Zn2 Zn1 35.666(15) . 3_565 ?
O5 Zn2 Zn1 79.13(13) 20_566 3_565 ?
O5 Zn2 Zn1 113.33(12) 21_556 3_565 ?
O5 Zn2 Zn1 137.06(14) 19_666 3_565 ?
Zn1 Zn2 Zn1 60.66(2) . 3_565 ?
O1 Zn2 Zn1 35.669(15) . 2_665 ?
O5 Zn2 Zn1 113.33(12) 20_566 2_665 ?
O5 Zn2 Zn1 137.06(13) 21_556 2_665 ?
O5 Zn2 Zn1 79.12(13) 19_666 2_665 ?
Zn1 Zn2 Zn1 60.66(2) . 2_665 ?
Zn1 Zn2 Zn1 60.66(2) 3_565 2_665 ?
C12 N1 C5 119.7(4) . . ?
C12 N1 C15 120.8(5) . . ?
C5 N1 C15 119.1(5) . . ?
Zn2 O1 Zn1 109.19(14) . . ?
Zn2 O1 Zn1 109.21(14) . 3_565 ?
Zn1 O1 Zn1 109.74(14) . 3_565 ?
Zn2 O1 Zn1 109.20(14) . 2_665 ?
Zn1 O1 Zn1 109.74(14) . 2_665 ?
Zn1 O1 Zn1 109.74(14) 3_565 2_665 ?
C1 O2 Zn1 130.1(6) . . ?
C1 O3 Zn1 130.7(6) . 2_665 ?
C8 O4 Zn1 136.3(5) . 20_556 ?
C8 O5 Zn2 127.0(4) . 19_666 ?
O3 C1 O2 126.6(8) . . ?
O3 C1 C2 117.0(9) . . ?
O2 C1 C2 115.9(10) . . ?
C3 C2 C7 118.0(6) . . ?
C3 C2 C1 123.4(8) . . ?
C7 C2 C1 118.5(8) . . ?
C2 C3 C4 122.0(7) . . ?
C2 C3 H3A 119.0 . . ?
C4 C3 H3A 119.0 . . ?
C5 C4 C3 120.0(7) . . ?
C5 C4 H4A 120.0 . . ?
C3 C4 H4A 120.0 . . ?
C4 C5 C6 120.8(6) . . ?
C4 C5 N1 121.3(7) . . ?
C6 C5 N1 117.9(8) . . ?
C7 C6 C5 117.5(7) . . ?
C7 C6 H6A 121.2 . . ?
C5 C6 H6A 121.2 . . ?
C2 C7 C6 121.7(7) . . ?
C2 C7 H7A 119.2 . . ?
C6 C7 H7A 119.2 . . ?
O5 C8 O4 121.4(6) . . ?
O5 C8 C9 118.2(6) . . ?
O4 C8 C9 120.1(7) . . ?
C10 C9 C14 116.7(6) . . ?
C10 C9 C8 119.1(6) . . ?
C14 C9 C8 124.0(6) . . ?
C9 C10 C11 122.4(6) . . ?
C9 C10 H10A 118.8 . . ?
C11 C10 H10A 118.8 . . ?
C10 C11 C12 120.0(6) . . ?
C10 C11 H11A 120.0 . . ?
C12 C11 H11A 120.0 . . ?
C13 C12 N1 122.9(6) . . ?
C13 C12 C11 116.9(6) . . ?
N1 C12 C11 120.1(6) . . ?
C12 C13 C14 123.1(6) . . ?
C12 C13 H13A 118.4 . . ?
C14 C13 H13A 118.4 . . ?
C13 C14 C9 120.7(6) . . ?
C13 C14 H14A 119.7 . . ?
C9 C14 H14A 119.7 . . ?
C16 C15 C20 121.6(5) . . ?
C16 C15 N1 117.5(6) . . ?
C20 C15 N1 120.9(6) . . ?
C15 C16 C17 119.0(6) . . ?
C15 C16 H16A 120.5 . . ?
C17 C16 H16A 120.5 . . ?
C18 C17 C16 119.6(7) . . ?
C18 C17 H17A 120.2 . . ?
C16 C17 H17A 120.2 . . ?
C19 C18 C17 118.3(6) . . ?
C19 C18 C21 122.9(7) . . ?
C17 C18 C21 118.8(7) . . ?
C18 C19 C20 123.1(6) . . ?
C18 C19 H19A 118.5 . . ?
C20 C19 H19A 118.5 . . ?
C15 C20 C19 118.3(6) . . ?
C15 C20 H20A 120.8 . . ?
C19 C20 H20A 120.8 . . ?
C23A C21 C22A 100(2) . . ?
C23B C21 C22B 106.1(19) . . ?
C23A C21 C18 124.2(10) . . ?
C22A C21 C18 118.0(13) . . ?
C23B C21 C18 115.7(15) . . ?
C22B C21 C18 120.9(10) . . ?
C21 C22A C23A 39.0(13) . . ?
C21 C22A H22A 160.5 . . ?
C23A C22A H22A 160.5 . . ?
C21 C23A C23A 112(2) . 12 ?
C21 C23A C22A 41.0(11) . . ?
C23A C23A C22A 97.3(10) 12 . ?
C21 C23A H23A 123.8 . . ?
C23A C23A H23A 123.8 12 . ?
C22A C23A H23A 124.3 . . ?
C21 C22B C22B 103(2) . 12 ?
C21 C22B H22B 128.7 . . ?
C22B C22B H22B 128.7 12 . ?
C21 C23B C23B 101(3) . 12 ?
C21 C23B H23B 129.6 . . ?
C23B C23B H23B 129.6 12 . ?

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 O3 C1 O2 -4.3(14) 2_665 . . . ?
Zn1 O3 C1 C2 -175.8(4) 2_665 . . . ?
Zn1 O2 C1 O3 3.1(14) . . . . ?
Zn1 O2 C1 C2 174.7(4) . . . . ?
O3 C1 C2 C3 -167.8(8) . . . . ?
O2 C1 C2 C3 19.8(11) . . . . ?
O3 C1 C2 C7 8.8(11) . . . . ?
O2 C1 C2 C7 -163.7(7) . . . . ?
C7 C2 C3 C4 2.5(12) . . . . ?
C2 C3 C4 C5 -0.9(13) . . . . ?
C3 C4 C5 C6 -0.9(12) . . . . ?
C12 N1 C5 C4 -129.9(8) . . . . ?
C15 N1 C5 C4 57.1(11) . . . . ?
C12 N1 C5 C6 51.0(10) . . . . ?
C15 N1 C5 C6 -122.0(7) . . . . ?
C4 C5 C6 C7 1.0(11) . . . . ?
C3 C2 C7 C6 -2.4(11) . . . . ?
C5 C6 C7 C2 0.8(10) . . . . ?
Zn2 O5 C8 O4 -12.6(9) 19_666 . . . ?
Zn2 O5 C8 C9 173.7(4) 19_666 . . . ?
Zn1 O4 C8 O5 29.8(10) 20_556 . . . ?
Zn1 O4 C8 C9 -156.6(5) 20_556 . . . ?
O5 C8 C9 C10 -175.5(6) . . . . ?
O4 C8 C9 C10 10.7(10) . . . . ?
O5 C8 C9 C14 0.0(10) . . . . ?
O4 C8 C9 C14 -173.9(6) . . . . ?
C14 C9 C10 C11 1.8(10) . . . . ?
C8 C9 C10 C11 177.5(7) . . . . ?
C9 C10 C11 C12 -2.7(11) . . . . ?
C5 N1 C12 C13 -136.3(8) . . . . ?
C15 N1 C12 C13 36.6(10) . . . . ?
C5 N1 C12 C11 41.4(11) . . . . ?
C15 N1 C12 C11 -145.7(7) . . . . ?
C10 C11 C12 C13 2.9(11) . . . . ?
C10 C11 C12 N1 -174.9(6) . . . . ?
N1 C12 C13 C14 175.4(6) . . . . ?
C11 C12 C13 C14 -2.4(11) . . . . ?
C12 C13 C14 C9 1.6(10) . . . . ?
C10 C9 C14 C13 -1.2(10) . . . . ?
C8 C9 C14 C13 -176.7(6) . . . . ?
C12 N1 C15 C16 -142.1(8) . . . . ?
C5 N1 C15 C16 30.8(11) . . . . ?
C12 N1 C15 C20 36.1(11) . . . . ?
C5 N1 C15 C20 -150.9(8) . . . . ?
C20 C15 C16 C17 1.7(13) . . . . ?
N1 C15 C16 C17 179.9(7) . . . . ?
C15 C16 C17 C18 -1.6(14) . . . . ?
C16 C17 C18 C19 0.9(13) . . . . ?
C16 C17 C18 C21 -179.8(9) . . . . ?
C17 C18 C19 C20 -0.3(14) . . . . ?
C21 C18 C19 C20 -179.6(8) . . . . ?
C16 C15 C20 C19 -1.1(13) . . . . ?
N1 C15 C20 C19 -179.3(7) . . . . ?
C18 C19 C20 C15 0.4(14) . . . . ?
C19 C18 C21 C23A -24(3) . . . . ?
C17 C18 C21 C23A 157(2) . . . . ?
C19 C18 C21 C22A -151(2) . . . . ?
C17 C18 C21 C22A 30(2) . . . . ?
C19 C18 C21 C23B 18(3) . . . . ?
C17 C18 C21 C23B -161(2) . . . . ?
C19 C18 C21 C22B 148.4(18) . . . . ?
C17 C18 C21 C22B -31(2) . . . . ?
C18 C21 C22A C23A 138(2) . . . . ?
C22A C21 C23A C23A -75(3) . . . 12 ?
C18 C21 C23A C23A 151(2) . . . 12 ?
C18 C21 C23A C22A -134(3) . . . . ?
C23B C21 C22B C22B -77(3) . . . 12 ?
C18 C21 C22B C22B 148.4(14) . . . 12 ?
C22B C21 C23B C23B 71(3) . . . 12 ?
C18 C21 C23B C23B -152.4(19) . . . 12 ?

_refine_diff_density_max         0.506
_refine_diff_density_min         -0.416
_refine_diff_density_rms         0.058



_exptl_crystal_recrystallization_method 'solvothermal synthesis'
_chemical_properties_physical    Moisture-sensitive
