# Supplementary Information (SI) for Nanoscale.
# This journal is © The Royal Society of Chemistry 2026

####################################################################### 
# 
# 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. 
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data_121A
_database_code_depnum_ccdc_archive 'CCDC 2522895'
loop_
_audit_author_name
_audit_author_address
'Ioannis Spanopoulos'
;University of South Florida
United States of America
;
_audit_update_record             
;
2026-01-14 deposited with the CCDC.	2026-04-13 downloaded from the CCDC.
;
_audit_creation_date             2025-10-01
_audit_creation_method           
;
Olex2 1.5
(compiled 2025.07.13 svn.rb7424aed for OlexSys, GUI svn.r7314)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            Zn3(BDC)3(DMF)4x2H2O
_chemical_name_systematic        ?
_chemical_formula_moiety         'C24 H16 O14 Zn3, 4(C3 H7 N O)'
_chemical_formula_sum            'C36 H44 N4 O18 Zn3'
_chemical_formula_weight         1016.86
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn -1.5491 0.6778 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   13.0506(6)
_cell_length_b                   9.6677(4)
_cell_length_c                   18.4447(8)
_cell_angle_alpha                90
_cell_angle_beta                 106.761(2)
_cell_angle_gamma                90
_cell_volume                     2228.29(17)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    7149
_cell_measurement_temperature    298
_cell_measurement_theta_max      69.947
_cell_measurement_theta_min      3.537
_shelx_estimated_absorpt_T_max   0.951
_shelx_estimated_absorpt_T_min   0.631
_exptl_absorpt_coefficient_mu    2.540
_exptl_absorpt_correction_T_max  0.753302
_exptl_absorpt_correction_T_min  0.511134
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
 TWINABS-2012/1 (Bruker,2012) was used for absorption correction.
 
For component 1:
 wR2(int) was 0.1123 before and 0.0800 after correction.
 The Ratio of minimum to maximum transmission is 0.68.
 
For component 2:
 wR2(int) was 0.1279 before and 0.0942 after correction.
 The Ratio of minimum to maximum transmission is 0.68.

Final HKLF 4 output contains 98762 reflections, Rint = 0.0690
 (56058 with I > 3sig(I), Rint = 0.0634)
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.516
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1044
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0664
_diffrn_reflns_av_unetI/netI     0.0337
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            4233
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         70.186
_diffrn_reflns_theta_min         3.537
_diffrn_ambient_temperature      298
_diffrn_detector                 'Bruker PHOTON III CPAD area detector'
_diffrn_detector_area_resol_mean ?
_diffrn_detector_type            'CPAD area detector'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device       'Fixed-chi stage three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 Venture Single Source'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_monochromator  mirrors
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   'Microfocus sealed X-ray tube'
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_type              'Incoatec ImuS, Helios TM (ELM38)'
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3928
_reflns_number_total             4233
_reflns_special_details          
;
 _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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (Bruker, 2016)'
_computing_data_collection       'APEX5 v2023.9-2, (Bruker, 2022)'
_computing_data_reduction        'SAINT V8.40B (Bruker, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'XT (Sheldrick, 2015a)'
_refine_diff_density_max         0.574
_refine_diff_density_min         -0.589
_refine_diff_density_rms         0.072
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     288
_refine_ls_number_reflns         4233
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0433
_refine_ls_R_factor_gt           0.0398
_refine_ls_restrained_S_all      1.030
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0655P)²+1.6206P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1065
_refine_ls_wR_factor_ref         0.1101
_refine_special_details          
;
 Refined as a 2-component twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.8213(13)
 0.1787(13)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
3. Restrained distances
 O1C-H1CB = O1C-H1CA
 0.88 with sigma of 0.02
 H1CB-H1CA
 1.4 with sigma of 0.04
4.a Aromatic/amide H refined with riding coordinates:
 C8A(H8A), C9A(H9A), C11A(H11A), C12A(H12A), C5B(H5B), C6B(H6B), C2D(H2D),
 C2E(H2E)
4.b Idealised Me refined as rotating group:
 C4D(H4DA,H4DB,H4DC), C5D(H5DA,H5DB,H5DC), C4E(H4EA,H4EB,H4EC), C5E(H5EA,H5EB,
 H5EC)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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 1.000000 1.000000 1.000000 0.03193(14) Uani 1 2 d S . P . .
Zn2 Zn 0.74230(3) 0.45608(4) 0.45192(2) 0.03327(13) Uani 1 1 d . . . . .
O1A O 0.91567(17) 0.8639(2) 0.92095(12) 0.0432(5) Uani 1 1 d . . . . .
O2A O 0.74723(18) 0.9281(3) 0.86532(13) 0.0472(5) Uani 1 1 d . . . . .
C3A C 0.8327(2) 0.8666(3) 0.86620(16) 0.0367(6) Uani 1 1 d . . . . .
O4A O 0.75218(18) 0.5607(3) 0.54342(12) 0.0466(5) Uani 1 1 d . . . . .
O5A O 0.93104(18) 0.5620(3) 0.58275(13) 0.0469(5) Uani 1 1 d . . . . .
C6A C 0.8415(2) 0.5888(3) 0.59036(17) 0.0394(6) Uani 1 1 d . . . . .
C7A C 0.8340(2) 0.7911(3) 0.79548(16) 0.0395(6) Uani 1 1 d . . . . .
C8A C 0.7420(3) 0.7827(4) 0.73524(18) 0.0495(8) Uani 1 1 d . . . . .
H8A H 0.678470 0.821065 0.739242 0.059 Uiso 1 1 calc R U . . .
C9A C 0.7443(3) 0.7170(4) 0.66871(18) 0.0489(8) Uani 1 1 d . . . . .
H9A H 0.682368 0.711538 0.628302 0.059 Uiso 1 1 calc R U . . .
C10A C 0.8381(2) 0.6598(3) 0.66236(17) 0.0413(6) Uani 1 1 d . . . . .
C11A C 0.9303(3) 0.6665(4) 0.7233(2) 0.0541(9) Uani 1 1 d . . . . .
H11A H 0.993551 0.627143 0.719553 0.065 Uiso 1 1 calc R U . . .
C12A C 0.9277(3) 0.7317(4) 0.7893(2) 0.0509(8) Uani 1 1 d . . . . .
H12A H 0.989475 0.735842 0.829954 0.061 Uiso 1 1 calc R U . . .
O1B O 0.7793(2) 0.2212(3) 0.51726(19) 0.0661(8) Uani 1 1 d . . . . .
O2B O 0.87409(16) 0.3430(2) 0.45914(12) 0.0405(5) Uani 1 1 d . . . . .
C3B C 0.8569(2) 0.2309(3) 0.49271(18) 0.0424(7) Uani 1 1 d . . . . .
C4B C 0.9321(2) 0.1125(3) 0.49662(18) 0.0392(6) Uani 1 1 d . . . . .
C5B C 1.0042(3) 0.1122(3) 0.45471(19) 0.0462(7) Uani 1 1 d . . . . .
H5B H 1.007613 0.187929 0.424372 0.055 Uiso 1 1 calc R U . . .
C6B C 1.0715(3) 0.0008(3) 0.4573(2) 0.0464(7) Uani 1 1 d . . . . .
H6B H 1.119254 0.001266 0.428333 0.056 Uiso 1 1 calc R U . . .
O1C O 0.59704(19) 0.3885(3) 0.40942(17) 0.0616(7) Uani 1 1 d D . . . .
H1CA H 0.569(4) 0.336(5) 0.436(2) 0.092 Uiso 1 1 d D U . . .
H1CB H 0.545(3) 0.440(5) 0.379(2) 0.092 Uiso 1 1 d D U . . .
O1D O 0.4947(3) 0.2359(6) 0.4817(3) 0.1273(18) Uani 1 1 d . . . . .
C2D C 0.5341(5) 0.1655(6) 0.5357(4) 0.0954(16) Uani 1 1 d . . . . .
H2D H 0.606656 0.145328 0.547114 0.115 Uiso 1 1 calc R U . . .
N3D N 0.4786(4) 0.1134(5) 0.5812(3) 0.0991(14) Uani 1 1 d . . . . .
C4D C 0.5352(8) 0.0300(9) 0.6436(5) 0.146(3) Uani 1 1 d . . . . .
H4DA H 0.519110 0.060560 0.688630 0.218 Uiso 1 1 calc R U . . .
H4DB H 0.610706 0.038113 0.650447 0.218 Uiso 1 1 calc R U . . .
H4DC H 0.513883 -0.064828 0.633786 0.218 Uiso 1 1 calc R U . . .
C5D C 0.3712(6) 0.1402(10) 0.5674(6) 0.161(4) Uani 1 1 d . . . . .
H5DA H 0.359478 0.188133 0.609852 0.242 Uiso 1 1 calc R U . . .
H5DB H 0.332219 0.054586 0.559758 0.242 Uiso 1 1 calc R U . . .
H5DC H 0.346858 0.196490 0.522828 0.242 Uiso 1 1 calc R U . . .
O1E O 0.4533(3) 0.5376(5) 0.3104(2) 0.1017(13) Uani 1 1 d . . . . .
C2E C 0.3765(4) 0.5872(5) 0.3263(3) 0.0732(12) Uani 1 1 d . . . . .
H2E H 0.373943 0.577504 0.375941 0.088 Uiso 1 1 calc R U . . .
N3E N 0.2976(3) 0.6527(5) 0.2789(2) 0.0847(12) Uani 1 1 d . . . . .
C4E C 0.2073(5) 0.7043(7) 0.2992(4) 0.111(2) Uani 1 1 d . . . . .
H4EA H 0.143982 0.656614 0.270617 0.167 Uiso 1 1 calc R U . . .
H4EB H 0.199470 0.801536 0.288316 0.167 Uiso 1 1 calc R U . . .
H4EC H 0.217518 0.689618 0.352274 0.167 Uiso 1 1 calc R U . . .
C5E C 0.2973(8) 0.6710(13) 0.2022(4) 0.200(6) Uani 1 1 d . . . . .
H5EA H 0.365365 0.706461 0.200819 0.301 Uiso 1 1 calc R U . . .
H5EB H 0.241933 0.735151 0.177792 0.301 Uiso 1 1 calc R U . . .
H5EC H 0.284232 0.583692 0.176405 0.301 Uiso 1 1 calc R U . . .


_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 2.035(2) 3_777 ?
Zn1 O1A 2.035(2) . ?
Zn1 O5A 2.072(2) 4_576 ?
Zn1 O5A 2.072(2) 2_756 ?
Zn1 O2B 2.204(2) 4_576 ?
Zn1 O2B 2.204(2) 2_756 ?
Zn2 O2A 1.967(2) 4_575 ?
Zn2 O4A 1.940(2) . ?
Zn2 O2B 2.009(2) . ?
Zn2 O1C 1.944(2) . ?
O1A C3A 1.250(4) . ?
O2A C3A 1.261(4) . ?
C3A C7A 1.499(4) . ?
O4A C6A 1.265(4) . ?
O5A C6A 1.243(4) . ?
C6A C10A 1.507(4) . ?
C7A C8A 1.383(4) . ?
C7A C12A 1.386(4) . ?
C8A H8A 0.9300 . ?
C8A C9A 1.390(4) . ?
C9A H9A 0.9300 . ?
C9A C10A 1.378(4) . ?
C10A C11A 1.391(4) . ?
C11A H11A 0.9300 . ?
C11A C12A 1.379(5) . ?
C12A H12A 0.9300 . ?
O1B C3B 1.226(4) . ?
O2B C3B 1.299(4) . ?
C3B C4B 1.497(4) . ?
C4B C5B 1.379(5) . ?
C4B C6B 1.395(4) 3_756 ?
C5B H5B 0.9300 . ?
C5B C6B 1.382(4) . ?
C6B H6B 0.9300 . ?
O1C H1CA 0.861(19) . ?
O1C H1CB 0.899(19) . ?
O1D C2D 1.193(7) . ?
C2D H2D 0.9300 . ?
C2D N3D 1.354(7) . ?
N3D C4D 1.425(8) . ?
N3D C5D 1.375(8) . ?
C4D H4DA 0.9600 . ?
C4D H4DB 0.9600 . ?
C4D H4DC 0.9600 . ?
C5D H5DA 0.9600 . ?
C5D H5DB 0.9600 . ?
C5D H5DC 0.9600 . ?
O1E C2E 1.221(6) . ?
C2E H2E 0.9300 . ?
C2E N3E 1.307(5) . ?
N3E C4E 1.427(6) . ?
N3E C5E 1.423(7) . ?
C4E H4EA 0.9600 . ?
C4E H4EB 0.9600 . ?
C4E H4EC 0.9600 . ?
C5E H5EA 0.9600 . ?
C5E H5EB 0.9600 . ?
C5E H5EC 0.9600 . ?

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 O1A 180.0 3_777 . ?
O1A Zn1 O5A 94.63(10) . 4_576 ?
O1A Zn1 O5A 85.37(10) . 2_756 ?
O1A Zn1 O5A 85.37(10) 3_777 4_576 ?
O1A Zn1 O5A 94.63(10) 3_777 2_756 ?
O1A Zn1 O2B 89.75(8) 3_777 4_576 ?
O1A Zn1 O2B 90.25(8) 3_777 2_756 ?
O1A Zn1 O2B 90.25(8) . 4_576 ?
O1A Zn1 O2B 89.75(8) . 2_756 ?
O5A Zn1 O5A 180.0 4_576 2_756 ?
O5A Zn1 O2B 90.67(9) 4_576 4_576 ?
O5A Zn1 O2B 89.33(9) 2_756 4_576 ?
O5A Zn1 O2B 89.33(9) 4_576 2_756 ?
O5A Zn1 O2B 90.67(9) 2_756 2_756 ?
O2B Zn1 O2B 180.0 4_576 2_756 ?
O2A Zn2 O2B 97.79(9) 4_575 . ?
O4A Zn2 O2A 113.59(10) . 4_575 ?
O4A Zn2 O2B 112.65(9) . . ?
O4A Zn2 O1C 109.79(12) . . ?
O1C Zn2 O2A 96.91(11) . 4_575 ?
O1C Zn2 O2B 124.08(11) . . ?
C3A O1A Zn1 136.8(2) . . ?
C3A O2A Zn2 119.62(19) . 4_576 ?
O1A C3A O2A 125.3(3) . . ?
O1A C3A C7A 118.0(3) . . ?
O2A C3A C7A 116.8(3) . . ?
C6A O4A Zn2 121.6(2) . . ?
C6A O5A Zn1 139.9(2) . 2_746 ?
O4A C6A C10A 116.4(3) . . ?
O5A C6A O4A 126.0(3) . . ?
O5A C6A C10A 117.5(3) . . ?
C8A C7A C3A 120.2(3) . . ?
C8A C7A C12A 119.5(3) . . ?
C12A C7A C3A 120.3(3) . . ?
C7A C8A H8A 120.0 . . ?
C7A C8A C9A 120.0(3) . . ?
C9A C8A H8A 120.0 . . ?
C8A C9A H9A 119.8 . . ?
C10A C9A C8A 120.3(3) . . ?
C10A C9A H9A 119.8 . . ?
C9A C10A C6A 120.7(3) . . ?
C9A C10A C11A 119.6(3) . . ?
C11A C10A C6A 119.7(3) . . ?
C10A C11A H11A 120.0 . . ?
C12A C11A C10A 120.0(3) . . ?
C12A C11A H11A 120.0 . . ?
C7A C12A H12A 119.7 . . ?
C11A C12A C7A 120.6(3) . . ?
C11A C12A H12A 119.7 . . ?
Zn2 O2B Zn1 100.82(8) . 2_746 ?
C3B O2B Zn1 128.72(19) . 2_746 ?
C3B O2B Zn2 102.90(18) . . ?
O1B C3B O2B 121.0(3) . . ?
O1B C3B C4B 121.6(3) . . ?
O2B C3B C4B 117.4(3) . . ?
C5B C4B C3B 121.2(3) . . ?
C5B C4B C6B 119.3(3) . 3_756 ?
C6B C4B C3B 119.5(3) 3_756 . ?
C4B C5B H5B 119.6 . . ?
C4B C5B C6B 120.8(3) . . ?
C6B C5B H5B 119.6 . . ?
C4B C6B H6B 120.0 3_756 . ?
C5B C6B C4B 120.0(3) . 3_756 ?
C5B C6B H6B 120.0 . . ?
Zn2 O1C H1CA 120(3) . . ?
Zn2 O1C H1CB 123(3) . . ?
H1CA O1C H1CB 108(4) . . ?
O1D C2D H2D 118.3 . . ?
O1D C2D N3D 123.5(6) . . ?
N3D C2D H2D 118.3 . . ?
C2D N3D C4D 117.8(6) . . ?
C2D N3D C5D 120.9(6) . . ?
C5D N3D C4D 121.3(7) . . ?
N3D C4D H4DA 109.5 . . ?
N3D C4D H4DB 109.5 . . ?
N3D C4D H4DC 109.5 . . ?
H4DA C4D H4DB 109.5 . . ?
H4DA C4D H4DC 109.5 . . ?
H4DB C4D H4DC 109.5 . . ?
N3D C5D H5DA 109.5 . . ?
N3D C5D H5DB 109.5 . . ?
N3D C5D H5DC 109.5 . . ?
H5DA C5D H5DB 109.5 . . ?
H5DA C5D H5DC 109.5 . . ?
H5DB C5D H5DC 109.5 . . ?
O1E C2E H2E 117.5 . . ?
O1E C2E N3E 124.9(5) . . ?
N3E C2E H2E 117.5 . . ?
C2E N3E C4E 123.0(5) . . ?
C2E N3E C5E 120.1(5) . . ?
C5E N3E C4E 116.8(5) . . ?
N3E C4E H4EA 109.5 . . ?
N3E C4E H4EB 109.5 . . ?
N3E C4E H4EC 109.5 . . ?
H4EA C4E H4EB 109.5 . . ?
H4EA C4E H4EC 109.5 . . ?
H4EB C4E H4EC 109.5 . . ?
N3E C5E H5EA 109.5 . . ?
N3E C5E H5EB 109.5 . . ?
N3E C5E H5EC 109.5 . . ?
H5EA C5E H5EB 109.5 . . ?
H5EA C5E H5EC 109.5 . . ?
H5EB C5E H5EC 109.5 . . ?

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 C3A O2A -40.8(5) . . . . ?
Zn1 O1A C3A C7A 139.1(3) . . . . ?
Zn1 O5A C6A O4A 13.3(6) 2_746 . . . ?
Zn1 O5A C6A C10A -167.5(2) 2_746 . . . ?
Zn1 O2B C3B O1B 109.1(3) 2_746 . . . ?
Zn1 O2B C3B C4B -73.9(3) 2_746 . . . ?
Zn2 O2A C3A O1A 5.5(4) 4_576 . . . ?
Zn2 O2A C3A C7A -174.4(2) 4_576 . . . ?
Zn2 O4A C6A O5A 4.4(5) . . . . ?
Zn2 O4A C6A C10A -174.8(2) . . . . ?
Zn2 O2B C3B O1B -6.4(4) . . . . ?
Zn2 O2B C3B C4B 170.6(2) . . . . ?
O1A C3A C7A C8A 175.4(3) . . . . ?
O1A C3A C7A C12A -6.0(5) . . . . ?
O2A C3A C7A C8A -4.6(5) . . . . ?
O2A C3A C7A C12A 174.0(3) . . . . ?
C3A C7A C8A C9A 177.6(3) . . . . ?
C3A C7A C12A C11A -177.6(3) . . . . ?
O4A C6A C10A C9A -13.6(5) . . . . ?
O4A C6A C10A C11A 165.8(3) . . . . ?
O5A C6A C10A C9A 167.1(3) . . . . ?
O5A C6A C10A C11A -13.5(5) . . . . ?
C6A C10A C11A C12A 179.8(3) . . . . ?
C7A C8A C9A C10A 0.0(6) . . . . ?
C8A C7A C12A C11A 1.0(6) . . . . ?
C8A C9A C10A C6A -179.8(3) . . . . ?
C8A C9A C10A C11A 0.9(6) . . . . ?
C9A C10A C11A C12A -0.8(6) . . . . ?
C10A C11A C12A C7A -0.1(6) . . . . ?
C12A C7A C8A C9A -1.0(5) . . . . ?
O1B C3B C4B C5B 165.4(3) . . . . ?
O1B C3B C4B C6B -13.8(5) . . . 3_756 ?
O2B C3B C4B C5B -11.6(4) . . . . ?
O2B C3B C4B C6B 169.2(3) . . . 3_756 ?
C3B C4B C5B C6B -178.4(3) . . . . ?
C4B C5B C6B C4B -0.8(6) . . . 3_756 ?
C6B C4B C5B C6B 0.8(6) 3_756 . . . ?
O1D C2D N3D C4D 179.6(7) . . . . ?
O1D C2D N3D C5D -0.3(11) . . . . ?
O1E C2E N3E C4E 177.5(6) . . . . ?
O1E C2E N3E C5E -0.1(11) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.8213(13)
2 0.1787(13)

####################################################################### 
# 
# 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_199A
_database_code_depnum_ccdc_archive 'CCDC 2522896'
loop_
_audit_author_name
_audit_author_address
'Ioannis Spanopoulos'
;University of South Florida
United States of America
;
_audit_update_record             
;
2026-01-14 deposited with the CCDC.	2026-04-13 downloaded from the CCDC.
;
_audit_creation_date             2025-03-26
_audit_creation_method           
;
Olex2 1.5
(compiled 2025.03.04 svn.red2d20d0 for OlexSys, GUI svn.r7188)
;
_shelx_SHELXL_version_number     2019/1
_chemical_name_common            Zn3(BDC)4(DMA)2x1.5H2O
_chemical_name_systematic        ?
_chemical_formula_moiety         'C32 H16 O16 Zn3, 2(C2 H8 N), 1.5(O)'
_chemical_formula_sum            'C36 H32 N2 O17.50 Zn3'
_chemical_formula_weight         968.74
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn -1.5491 0.6778 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        C2/c
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   33.243(2)
_cell_length_b                   9.7417(7)
_cell_length_c                   18.2880(10)
_cell_angle_alpha                90
_cell_angle_beta                 93.412(3)
_cell_angle_gamma                90
_cell_volume                     5911.9(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9900
_cell_measurement_temperature    298.00
_cell_measurement_theta_max      78.67
_cell_measurement_theta_min      4.73
_shelx_estimated_absorpt_T_max   0.880
_shelx_estimated_absorpt_T_min   0.820
_exptl_absorpt_coefficient_mu    1.880
_exptl_absorpt_correction_T_max  0.7542
_exptl_absorpt_correction_T_min  0.6327
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0810 before and 0.0696 after correction.
The Ratio of minimum to maximum transmission is 0.8389.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.088
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1968
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.095
_exptl_crystal_size_min          0.07
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0510
_diffrn_reflns_av_unetI/netI     0.0251
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       42
_diffrn_reflns_limit_h_min       -42
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            86762
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         79.285
_diffrn_reflns_theta_min         2.663
_diffrn_ambient_temperature      298.00
_diffrn_detector                 'Bruker PHOTON III CPAD area detector'
_diffrn_detector_area_resol_mean ?
_diffrn_detector_type            'CPAD area detector'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device       'Fixed-chi stage three-circle diffractometer'
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       'omega and phi scans'
_diffrn_radiation_monochromator  mirrors
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   'Microfocus sealed X-ray tube'
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_type              'Incoatec ImuS, Helios TM (ELM38)'
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5797
_reflns_number_total             6369
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    ?
_refine_diff_density_max         0.797
_refine_diff_density_min         -0.504
_refine_diff_density_rms         0.148
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.115
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     324
_refine_ls_number_reflns         6369
_refine_ls_number_restraints     96
_refine_ls_R_factor_all          0.0607
_refine_ls_R_factor_gt           0.0577
_refine_ls_restrained_S_all      1.111
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1234P)²+8.1242P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1845
_refine_ls_wR_factor_ref         0.1884
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 N1_2-C2_2 = N1_2-C3_2
 N1_3-C2_3 = N1_3-C3_3
 N1_4-C2_4 = N1_4-C3_4
 1.47 with sigma of 0.02
 C2_2-C3_2
 C2_3-C3_3
 C2_4-C3_4
 2.46 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
N1_3 \\sim C2_3 \\sim C3_3 \\sim N1_4 \\sim C2_4 \\sim C3_4: within 2A with
sigma of 0.04 and sigma for terminal atoms of 0.08 within 2A
4. Rigid body (RIGU) restrains
 C2_2, N1_2, C3_2
 C2_3, N1_3, C3_3
 C2_4, N1_4, C3_4
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Fixed Sof: N1(0.75) H1A(0.75) H1B(0.75) C2(0.75) H2A(0.75) H2B(0.75)
 H2C(0.75) C3(0.75) H3A(0.75) H3B(0.75) H3C(0.75) N1(0.125) H1A(0.125)
 H1B(0.125) C2(0.125) H2A(0.125) H2B(0.125) H2C(0.125) C3(0.125) H3A(0.125)
 H3B(0.125) H3C(0.125) N1(0.125) H1A(0.125) H1B(0.125) C2(0.125) H2A(0.125)
 H2B(0.125) H2C(0.125) C3(0.125) H3A(0.125) H3B(0.125) H3C(0.125) O1(0.75)
6.a Secondary CH2 refined with riding coordinates:
 N1(H1A,H1B), N1(H1A,H1B), N1(H1A,H1B)
6.b Me refined with riding coordinates:
 C2(H2A,H2B,H2C), C3(H3A,H3B,H3C), C2(H2A,H2B,H2C), C3(H3A,H3B,H3C)
6.c Aromatic/amide H refined with riding coordinates:
 C7(H7), C8(H8), C10(H10), C11(H11), C19(H19), C20(H20), C25(H25), C26(H26)
6.d Idealised Me refined as rotating group:
 C2(H2A,H2B,H2C), C3(H3A,H3B,H3C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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_1 Zn 0.65267(2) 0.70133(4) 0.98483(2) 0.03684(16) Uani 1 1 d . . . . .
Zn2_1 Zn 0.750000 1.250000 0.500000 0.03302(17) Uani 1 2 d S . P . .
O3_1 O 0.65916(7) 0.8224(3) 0.90039(13) 0.0528(6) Uani 1 1 d . . . . .
O5_1 O 0.72650(7) 0.8135(3) 0.89967(12) 0.0474(5) Uani 1 1 d . . . . .
O12_1 O 0.71645(7) 1.1169(2) 0.55694(12) 0.0459(5) Uani 1 1 d . . . . .
O14_1 O 0.65428(8) 1.1864(3) 0.57494(14) 0.0566(6) Uani 1 1 d . . . . .
O15_1 O 0.59631(8) 0.6537(4) 0.96351(19) 0.0760(9) Uani 1 1 d . . . . .
O17_1 O 0.60794(11) 0.5175(6) 1.0560(3) 0.1107(16) Uani 1 1 d . . . . .
O21_1 O 0.70193(6) 0.5891(2) 1.00484(13) 0.0431(5) Uani 1 1 d . . . . .
O23_1 O 0.67547(11) 0.4788(3) 0.9083(2) 0.0800(10) Uani 1 1 d . . . . .
C4_1 C 0.69251(9) 0.8457(3) 0.87317(16) 0.0427(6) Uani 1 1 d . . . . .
C6_1 C 0.69082(9) 0.9183(4) 0.80066(17) 0.0448(6) Uani 1 1 d . . . . .
C7_1 C 0.72507(10) 0.9321(4) 0.7619(2) 0.0563(9) Uani 1 1 d . . . . .
H7_1 H 0.749392 0.896574 0.781238 0.068 Uiso 1 1 calc R U . . .
C8_1 C 0.72370(10) 0.9975(4) 0.69514(19) 0.0550(8) Uani 1 1 d . . . . .
H8_1 H 0.746982 1.006126 0.669744 0.066 Uiso 1 1 calc R U . . .
C9_1 C 0.68755(9) 1.0504(4) 0.66577(17) 0.0460(7) Uani 1 1 d . . . . .
C10_1 C 0.65310(10) 1.0359(5) 0.7040(2) 0.0601(10) Uani 1 1 d . . . . .
H10_1 H 0.628678 1.070106 0.684322 0.072 Uiso 1 1 calc R U . . .
C11_1 C 0.65476(10) 0.9710(5) 0.7711(2) 0.0601(10) Uani 1 1 d . . . . .
H11_1 H 0.631517 0.962491 0.796589 0.072 Uiso 1 1 calc R U . . .
C13_1 C 0.68631(9) 1.1235(3) 0.59335(17) 0.0434(6) Uani 1 1 d . . . . .
C16_1 C 0.58484(13) 0.5701(6) 1.0090(3) 0.0745(12) Uani 1 1 d . . . . .
C18_1 C 0.54067(13) 0.5326(6) 1.0035(3) 0.0810(14) Uani 1 1 d . . . . .
C19_1 C 0.52573(16) 0.4388(8) 1.0505(4) 0.112(3) Uani 1 1 d . . . . .
H19_1 H 0.543051 0.395920 1.085183 0.134 Uiso 1 1 calc R U . . .
C20_1 C 0.48528(16) 0.4072(8) 1.0469(4) 0.110(2) Uani 1 1 d . . . . .
H20_1 H 0.475588 0.343571 1.079435 0.132 Uiso 1 1 calc R U . . .
C22_1 C 0.69936(10) 0.4831(3) 0.9612(2) 0.0484(7) Uani 1 1 d . . . . .
C24_1 C 0.72615(10) 0.3641(3) 0.98158(19) 0.0452(6) Uani 1 1 d . . . . .
C25_1 C 0.74929(11) 0.3613(3) 1.04716(19) 0.0506(7) Uani 1 1 d . . . . .
H25_1 H 0.748850 0.435908 1.078810 0.061 Uiso 1 1 calc R U . . .
C26_1 C 0.77306(12) 0.2486(3) 1.0661(2) 0.0541(8) Uani 1 1 d . . . . .
H26_1 H 0.788457 0.247585 1.110238 0.065 Uiso 1 1 calc R U . . .
N1_2 N 0.6323(3) 0.5306(11) 0.7006(5) 0.131(3) Uani 0.75 1 d D . P . .
H1A_2 H 0.616208 0.518796 0.660470 0.157 Uiso 0.75 1 calc R U P . .
H1B_2 H 0.618376 0.572266 0.734224 0.157 Uiso 0.75 1 calc R U P . .
C2_2 C 0.6471(5) 0.3972(14) 0.7283(8) 0.180(6) Uani 0.75 1 d D . P . .
H2A_2 H 0.656411 0.343901 0.688476 0.270 Uiso 0.75 1 calc R U P . .
H2B_2 H 0.625702 0.349207 0.750232 0.270 Uiso 0.75 1 calc R U P . .
H2C_2 H 0.668972 0.411370 0.764246 0.270 Uiso 0.75 1 calc R U P . .
C3_2 C 0.6672(5) 0.6145(18) 0.6837(11) 0.206(7) Uani 0.75 1 d D . P . .
H3A_2 H 0.672481 0.680837 0.721876 0.310 Uiso 0.75 1 calc R U P . .
H3B_2 H 0.661640 0.661160 0.637931 0.310 Uiso 0.75 1 calc R U P . .
H3C_2 H 0.690369 0.556546 0.680094 0.310 Uiso 0.75 1 calc R U P . .
N1_3 N 0.5926(14) 0.152(5) 0.935(3) 0.111(10) Uani 0.125 1 d D U P A 2
H1A_3 H 0.569228 0.152557 0.956650 0.133 Uiso 0.125 1 calc R U P A 2
H1B_3 H 0.593588 0.074480 0.909457 0.133 Uiso 0.125 1 calc R U P A 2
C2_3 C 0.594(2) 0.271(7) 0.884(3) 0.133(17) Uani 0.125 1 d D U P A 2
H2A_3 H 0.571386 0.264685 0.848628 0.199 Uiso 0.125 1 calc R U P A 2
H2B_3 H 0.591891 0.354485 0.911473 0.199 Uiso 0.125 1 calc R U P A 2
H2C_3 H 0.618483 0.269255 0.859956 0.199 Uiso 0.125 1 calc R U P A 2
C3_3 C 0.6250(14) 0.149(4) 0.992(2) 0.085(9) Uani 0.125 1 d D U P A 2
H3A_3 H 0.622188 0.069805 1.022542 0.127 Uiso 0.125 1 calc R U P A 2
H3B_3 H 0.650451 0.145381 0.969945 0.127 Uiso 0.125 1 calc R U P A 2
H3C_3 H 0.623859 0.230610 1.021462 0.127 Uiso 0.125 1 calc R U P A 2
N1_4 N 0.5941(17) 0.134(5) 0.982(3) 0.118(11) Uani 0.125 1 d D U P B 3
H1A_4 H 0.619115 0.109118 0.996120 0.142 Uiso 0.125 1 calc R U P B 3
H1B_4 H 0.583404 0.174599 1.019827 0.142 Uiso 0.125 1 calc R U P B 3
C2_4 C 0.5705(17) 0.010(4) 0.962(3) 0.116(13) Uani 0.125 1 d D U P B 3
H2A_4 H 0.570671 -0.050502 1.003849 0.174 Uiso 0.125 1 calc R U P B 3
H2B_4 H 0.543258 0.035482 0.948195 0.174 Uiso 0.125 1 calc R U P B 3
H2C_4 H 0.582212 -0.035946 0.922336 0.174 Uiso 0.125 1 calc R U P B 3
C3_4 C 0.596(3) 0.235(6) 0.921(4) 0.134(15) Uani 0.125 1 d D U P B 3
H3A_4 H 0.611459 0.312990 0.937246 0.201 Uiso 0.125 1 calc R U P B 3
H3B_4 H 0.607837 0.192815 0.880224 0.201 Uiso 0.125 1 calc R U P B 3
H3C_4 H 0.568883 0.264242 0.906083 0.201 Uiso 0.125 1 calc R U P B 3
O1_5 O 0.5880(4) 0.6501(18) 0.8024(6) 0.234(7) Uani 0.75 1 d . . 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_1 O3_1 1.965(2) . ?
Zn1_1 O14_1 1.976(2) 6_576 ?
Zn1_1 O15_1 1.947(3) . ?
Zn1_1 O21_1 1.985(2) . ?
Zn2_1 O5_1 2.047(2) 6_575 ?
Zn2_1 O5_1 2.047(2) 4_656 ?
Zn2_1 O12_1 2.037(2) 7_676 ?
Zn2_1 O12_1 2.037(2) . ?
Zn2_1 O21_1 2.244(2) 4_656 ?
Zn2_1 O21_1 2.244(2) 6_575 ?
O3_1 C4_1 1.263(4) . ?
O5_1 C4_1 1.243(4) . ?
O12_1 C13_1 1.237(4) . ?
O14_1 C13_1 1.257(4) . ?
O15_1 C16_1 1.241(6) . ?
O17_1 C16_1 1.229(6) . ?
O21_1 C22_1 1.305(4) . ?
O23_1 C22_1 1.215(5) . ?
C4_1 C6_1 1.501(4) . ?
C6_1 C7_1 1.383(4) . ?
C6_1 C11_1 1.384(5) . ?
C7_1 H7_1 0.9300 . ?
C7_1 C8_1 1.375(5) . ?
C8_1 H8_1 0.9300 . ?
C8_1 C9_1 1.386(5) . ?
C9_1 C10_1 1.384(4) . ?
C9_1 C13_1 1.502(4) . ?
C10_1 H10_1 0.9300 . ?
C10_1 C11_1 1.378(5) . ?
C11_1 H11_1 0.9300 . ?
C16_1 C18_1 1.511(5) . ?
C18_1 C19_1 1.367(8) . ?
C18_1 C20_1 1.358(8) 5_667 ?
C19_1 H19_1 0.9300 . ?
C19_1 C20_1 1.377(7) . ?
C20_1 H20_1 0.9300 . ?
C22_1 C24_1 1.495(4) . ?
C24_1 C25_1 1.386(5) . ?
C24_1 C26_1 1.403(5) 7_657 ?
C25_1 H25_1 0.9300 . ?
C25_1 C26_1 1.385(5) . ?
C26_1 H26_1 0.9300 . ?
N1_2 H1A_2 0.8900 . ?
N1_2 H1B_2 0.8900 . ?
N1_2 C2_2 1.469(12) . ?
N1_2 C3_2 1.467(13) . ?
C2_2 H2A_2 0.9600 . ?
C2_2 H2B_2 0.9600 . ?
C2_2 H2C_2 0.9600 . ?
C3_2 H3A_2 0.9600 . ?
C3_2 H3B_2 0.9600 . ?
C3_2 H3C_2 0.9600 . ?
N1_3 H1A_3 0.8900 . ?
N1_3 H1B_3 0.8900 . ?
N1_3 C2_3 1.49(2) . ?
N1_3 C3_3 1.45(2) . ?
C2_3 H2A_3 0.9600 . ?
C2_3 H2B_3 0.9600 . ?
C2_3 H2C_3 0.9600 . ?
C3_3 H3A_3 0.9600 . ?
C3_3 H3B_3 0.9600 . ?
C3_3 H3C_3 0.9600 . ?
N1_4 H1A_4 0.8900 . ?
N1_4 H1B_4 0.8900 . ?
N1_4 C2_4 1.47(2) . ?
N1_4 C3_4 1.49(2) . ?
C2_4 H2A_4 0.9600 . ?
C2_4 H2B_4 0.9600 . ?
C2_4 H2C_4 0.9600 . ?
C3_4 H3A_4 0.9600 . ?
C3_4 H3B_4 0.9600 . ?
C3_4 H3C_4 0.9600 . ?

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_1 Zn1_1 O14_1 108.94(13) . 6_576 ?
O3_1 Zn1_1 O21_1 110.33(10) . . ?
O14_1 Zn1_1 O21_1 99.78(11) 6_576 . ?
O15_1 Zn1_1 O3_1 97.75(13) . . ?
O15_1 Zn1_1 O14_1 106.08(13) . 6_576 ?
O15_1 Zn1_1 O21_1 132.78(13) . . ?
O5_1 Zn2_1 O5_1 180.0 4_656 6_575 ?
O5_1 Zn2_1 O21_1 89.33(9) 4_656 6_575 ?
O5_1 Zn2_1 O21_1 89.33(9) 6_575 4_656 ?
O5_1 Zn2_1 O21_1 90.67(9) 6_575 6_575 ?
O5_1 Zn2_1 O21_1 90.67(9) 4_656 4_656 ?
O12_1 Zn2_1 O5_1 85.72(10) 7_676 6_575 ?
O12_1 Zn2_1 O5_1 94.28(10) 7_676 4_656 ?
O12_1 Zn2_1 O5_1 85.72(10) . 4_656 ?
O12_1 Zn2_1 O5_1 94.28(10) . 6_575 ?
O12_1 Zn2_1 O12_1 180.0 . 7_676 ?
O12_1 Zn2_1 O21_1 89.34(8) 7_676 6_575 ?
O12_1 Zn2_1 O21_1 90.66(8) . 6_575 ?
O12_1 Zn2_1 O21_1 90.66(8) 7_676 4_656 ?
O12_1 Zn2_1 O21_1 89.34(8) . 4_656 ?
O21_1 Zn2_1 O21_1 180.00(12) 6_575 4_656 ?
C4_1 O3_1 Zn1_1 123.9(2) . . ?
C4_1 O5_1 Zn2_1 135.7(2) . 4_646 ?
C13_1 O12_1 Zn2_1 136.7(2) . . ?
C13_1 O14_1 Zn1_1 118.3(2) . 6_575 ?
C16_1 O15_1 Zn1_1 110.6(3) . . ?
Zn1_1 O21_1 Zn2_1 100.94(9) . 4_646 ?
C22_1 O21_1 Zn1_1 107.5(2) . . ?
C22_1 O21_1 Zn2_1 123.3(2) . 4_646 ?
O3_1 C4_1 C6_1 116.5(3) . . ?
O5_1 C4_1 O3_1 126.9(3) . . ?
O5_1 C4_1 C6_1 116.7(3) . . ?
C7_1 C6_1 C4_1 120.7(3) . . ?
C7_1 C6_1 C11_1 118.9(3) . . ?
C11_1 C6_1 C4_1 120.4(3) . . ?
C6_1 C7_1 H7_1 119.5 . . ?
C8_1 C7_1 C6_1 121.0(3) . . ?
C8_1 C7_1 H7_1 119.5 . . ?
C7_1 C8_1 H8_1 120.0 . . ?
C7_1 C8_1 C9_1 119.9(3) . . ?
C9_1 C8_1 H8_1 120.0 . . ?
C8_1 C9_1 C13_1 119.7(3) . . ?
C10_1 C9_1 C8_1 119.3(3) . . ?
C10_1 C9_1 C13_1 120.9(3) . . ?
C9_1 C10_1 H10_1 119.8 . . ?
C11_1 C10_1 C9_1 120.4(3) . . ?
C11_1 C10_1 H10_1 119.8 . . ?
C6_1 C11_1 H11_1 119.8 . . ?
C10_1 C11_1 C6_1 120.4(3) . . ?
C10_1 C11_1 H11_1 119.8 . . ?
O12_1 C13_1 O14_1 125.5(3) . . ?
O12_1 C13_1 C9_1 118.0(3) . . ?
O14_1 C13_1 C9_1 116.5(3) . . ?
O15_1 C16_1 C18_1 116.8(4) . . ?
O17_1 C16_1 O15_1 122.6(4) . . ?
O17_1 C16_1 C18_1 120.7(5) . . ?
C19_1 C18_1 C16_1 120.5(5) . . ?
C20_1 C18_1 C16_1 121.1(5) 5_667 . ?
C20_1 C18_1 C19_1 118.4(4) 5_667 . ?
C18_1 C19_1 H19_1 119.7 . . ?
C18_1 C19_1 C20_1 120.6(6) . . ?
C20_1 C19_1 H19_1 119.7 . . ?
C18_1 C20_1 C19_1 121.0(5) 5_667 . ?
C18_1 C20_1 H20_1 119.5 5_667 . ?
C19_1 C20_1 H20_1 119.5 . . ?
O21_1 C22_1 C24_1 116.4(3) . . ?
O23_1 C22_1 O21_1 122.0(3) . . ?
O23_1 C22_1 C24_1 121.6(3) . . ?
C25_1 C24_1 C22_1 121.5(3) . . ?
C25_1 C24_1 C26_1 119.5(3) . 7_657 ?
C26_1 C24_1 C22_1 119.0(3) 7_657 . ?
C24_1 C25_1 H25_1 119.6 . . ?
C26_1 C25_1 C24_1 120.8(3) . . ?
C26_1 C25_1 H25_1 119.6 . . ?
C24_1 C26_1 H26_1 120.1 7_657 . ?
C25_1 C26_1 C24_1 119.8(3) . 7_657 ?
C25_1 C26_1 H26_1 120.1 . . ?
H1A_2 N1_2 H1B_2 108.4 . . ?
C2_2 N1_2 H1A_2 110.1 . . ?
C2_2 N1_2 H1B_2 110.1 . . ?
C3_2 N1_2 H1A_2 110.1 . . ?
C3_2 N1_2 H1B_2 110.1 . . ?
C3_2 N1_2 C2_2 108.2(11) . . ?
N1_2 C2_2 H2A_2 109.5 . . ?
N1_2 C2_2 H2B_2 109.5 . . ?
N1_2 C2_2 H2C_2 109.5 . . ?
H2A_2 C2_2 H2B_2 109.5 . . ?
H2A_2 C2_2 H2C_2 109.5 . . ?
H2B_2 C2_2 H2C_2 109.5 . . ?
N1_2 C3_2 H3A_2 109.5 . . ?
N1_2 C3_2 H3B_2 109.5 . . ?
N1_2 C3_2 H3C_2 109.5 . . ?
H3A_2 C3_2 H3B_2 109.5 . . ?
H3A_2 C3_2 H3C_2 109.5 . . ?
H3B_2 C3_2 H3C_2 109.5 . . ?
H1A_3 N1_3 H1B_3 107.6 . . ?
C2_3 N1_3 H1A_3 108.6 . . ?
C2_3 N1_3 H1B_3 108.6 . . ?
C3_3 N1_3 H1A_3 108.6 . . ?
C3_3 N1_3 H1B_3 108.6 . . ?
C3_3 N1_3 C2_3 115(3) . . ?
N1_3 C2_3 H2A_3 109.5 . . ?
N1_3 C2_3 H2B_3 109.5 . . ?
N1_3 C2_3 H2C_3 109.5 . . ?
H2A_3 C2_3 H2B_3 109.5 . . ?
H2A_3 C2_3 H2C_3 109.5 . . ?
H2B_3 C2_3 H2C_3 109.5 . . ?
N1_3 C3_3 H3A_3 109.5 . . ?
N1_3 C3_3 H3B_3 109.5 . . ?
N1_3 C3_3 H3C_3 109.5 . . ?
H3A_3 C3_3 H3B_3 109.5 . . ?
H3A_3 C3_3 H3C_3 109.5 . . ?
H3B_3 C3_3 H3C_3 109.5 . . ?
H1A_4 N1_4 H1B_4 107.7 . . ?
C2_4 N1_4 H1A_4 108.8 . . ?
C2_4 N1_4 H1B_4 108.8 . . ?
C2_4 N1_4 C3_4 114(3) . . ?
C3_4 N1_4 H1A_4 108.8 . . ?
C3_4 N1_4 H1B_4 108.8 . . ?
N1_4 C2_4 H2A_4 109.5 . . ?
N1_4 C2_4 H2B_4 109.5 . . ?
N1_4 C2_4 H2C_4 109.5 . . ?
H2A_4 C2_4 H2B_4 109.5 . . ?
H2A_4 C2_4 H2C_4 109.5 . . ?
H2B_4 C2_4 H2C_4 109.5 . . ?
N1_4 C3_4 H3A_4 109.5 . . ?
N1_4 C3_4 H3B_4 109.5 . . ?
N1_4 C3_4 H3C_4 109.5 . . ?
H3A_4 C3_4 H3B_4 109.5 . . ?
H3A_4 C3_4 H3C_4 109.5 . . ?
H3B_4 C3_4 H3C_4 109.5 . . ?

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_1 O3_1 C4_1 O5_1 -10.5(5) . . . . ?
Zn1_1 O3_1 C4_1 C6_1 168.6(2) . . . . ?
Zn1_1 O14_1 C13_1 O12_1 -5.8(5) 6_575 . . . ?
Zn1_1 O14_1 C13_1 C9_1 174.4(2) 6_575 . . . ?
Zn1_1 O15_1 C16_1 O17_1 -6.3(7) . . . . ?
Zn1_1 O15_1 C16_1 C18_1 174.9(4) . . . . ?
Zn1_1 O21_1 C22_1 O23_1 15.4(4) . . . . ?
Zn1_1 O21_1 C22_1 C24_1 -161.9(2) . . . . ?
Zn2_1 O5_1 C4_1 O3_1 -15.0(6) 4_646 . . . ?
Zn2_1 O5_1 C4_1 C6_1 165.9(2) 4_646 . . . ?
Zn2_1 O12_1 C13_1 O14_1 45.7(5) . . . . ?
Zn2_1 O12_1 C13_1 C9_1 -134.4(3) . . . . ?
Zn2_1 O21_1 C22_1 O23_1 -101.0(4) 4_646 . . . ?
Zn2_1 O21_1 C22_1 C24_1 81.7(3) 4_646 . . . ?
O3_1 C4_1 C6_1 C7_1 -171.3(4) . . . . ?
O3_1 C4_1 C6_1 C11_1 7.8(5) . . . . ?
O5_1 C4_1 C6_1 C7_1 7.9(5) . . . . ?
O5_1 C4_1 C6_1 C11_1 -173.0(4) . . . . ?
O15_1 C16_1 C18_1 C19_1 178.5(6) . . . . ?
O15_1 C16_1 C18_1 C20_1 -2.9(9) . . . 5_667 ?
O17_1 C16_1 C18_1 C19_1 -0.4(10) . . . . ?
O17_1 C16_1 C18_1 C20_1 178.2(7) . . . 5_667 ?
O21_1 C22_1 C24_1 C25_1 6.5(5) . . . . ?
O21_1 C22_1 C24_1 C26_1 -175.3(3) . . . 7_657 ?
O23_1 C22_1 C24_1 C25_1 -170.9(4) . . . . ?
O23_1 C22_1 C24_1 C26_1 7.4(5) . . . 7_657 ?
C4_1 C6_1 C7_1 C8_1 179.4(4) . . . . ?
C4_1 C6_1 C11_1 C10_1 -179.0(4) . . . . ?
C6_1 C7_1 C8_1 C9_1 -0.2(7) . . . . ?
C7_1 C6_1 C11_1 C10_1 0.0(7) . . . . ?
C7_1 C8_1 C9_1 C10_1 -0.4(6) . . . . ?
C7_1 C8_1 C9_1 C13_1 179.1(4) . . . . ?
C8_1 C9_1 C10_1 C11_1 0.8(7) . . . . ?
C8_1 C9_1 C13_1 O12_1 10.3(5) . . . . ?
C8_1 C9_1 C13_1 O14_1 -169.8(4) . . . . ?
C9_1 C10_1 C11_1 C6_1 -0.7(8) . . . . ?
C10_1 C9_1 C13_1 O12_1 -170.1(4) . . . . ?
C10_1 C9_1 C13_1 O14_1 9.8(5) . . . . ?
C11_1 C6_1 C7_1 C8_1 0.4(6) . . . . ?
C13_1 C9_1 C10_1 C11_1 -178.7(4) . . . . ?
C16_1 C18_1 C19_1 C20_1 178.2(7) . . . . ?
C18_1 C19_1 C20_1 C18_1 0.4(14) . . . 5_667 ?
C20_1 C18_1 C19_1 C20_1 -0.4(14) 5_667 . . . ?
C22_1 C24_1 C25_1 C26_1 178.2(3) . . . . ?
C24_1 C25_1 C26_1 C24_1 0.1(6) . . . 7_657 ?
C26_1 C24_1 C25_1 C26_1 -0.1(6) 7_657 . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 -0.109 -0.772 663.8 156.8 ?
2 0.500 -0.356 -0.300 663.8 156.8 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
