# Supplementary Information (SI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# 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_2
_database_code_depnum_ccdc_archive 'CCDC 2377451'
loop_
_audit_author_name
_audit_author_address
'Si-Fu Tang'
;Qingdao Agricultural University
China
;
_audit_update_record             
;
2024-08-14 deposited with the CCDC.	2024-10-31 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C56 H48 N4 O24 Zn5'
_chemical_formula_weight         1487.83

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           64
_space_group_name_H-M_alt        'C m c a'
_space_group_name_Hall           '-C 2bc 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+1/2'
'x, -y, -z'
'-x, y+1/2, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1, z+1/2'
'x+1/2, -y+1/2, -z'
'-x+1/2, y+1, -z+1/2'
'-x, -y, -z'
'x, y-1/2, -z-1/2'
'-x, y, z'
'x, -y-1/2, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, y, -z-1/2'
'-x+1/2, y+1/2, z'
'x+1/2, -y, z-1/2'

_cell_length_a                   21.473(3)
_cell_length_b                   25.935(3)
_cell_length_c                   10.4545(19)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     5822.1(15)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    22293
_cell_measurement_theta_min      2.305
_cell_measurement_theta_max      26.441

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.697
_exptl_crystal_F_000             3016
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.05
_exptl_absorpt_coefficient_mu    2.118
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.673
_exptl_absorpt_correction_T_max  0.9000
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube'
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            32268
_diffrn_reflns_av_unetI/netI     0.0354
_diffrn_reflns_av_R_equivalents  0.0768
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         2.305
_diffrn_reflns_theta_max         26.441
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.994
_reflns_number_total             3070
_reflns_number_gt                2384
_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.
 
 _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 XSCANS'
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0854P)²+74.8320P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         3070
_refine_ls_number_parameters     209
_refine_ls_number_restraints     47
_refine_ls_R_factor_all          0.0858
_refine_ls_R_factor_gt           0.0659
_refine_ls_wR_factor_ref         0.1861
_refine_ls_wR_factor_gt          0.1683
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_restrained_S_all      1.081
_refine_ls_shift/su_max          0.000
_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 0.07512(3) 0.45163(2) 1.26054(7) 0.0310(2) Uani 1 1 d . . . . .
Zn2 Zn 0.0000 0.0000 1.5000 0.0281(3) Uani 1 4 d S T P . .
N2 N 0.2255(4) 0.5000 1.5000 0.057(2) Uani 1 2 d S T P . .
H0A H 0.1991 0.5205 1.5540 0.068 Uiso 0.5 1 d R U P . .
O1 O 0.1306(2) 0.39608(19) 1.2091(5) 0.0507(12) Uani 1 1 d . . . . .
O2 O 0.1970(4) 0.4249(3) 1.3446(8) 0.108(2) Uani 1 1 d . U . . .
O3 O 0.0998(2) 0.02320(15) 1.2286(4) 0.0410(10) Uani 1 1 d . . . . .
O4 O 0.0666(3) 0.0466(2) 1.4183(6) 0.0768(17) Uani 1 1 d . U . . .
O5 O 0.0000 0.44680(19) 1.1529(6) 0.0298(12) Uani 1 2 d S T P . .
H5A H -0.0071 0.4153 1.1357 0.045 Uiso 0.5 1 d R U P . .
O6 O 0.0515(2) 0.4341(2) 1.4376(5) 0.0542(12) Uani 1 1 d . . . . .
C1 C 0.1803(3) 0.3933(2) 1.2691(7) 0.0399(15) Uani 1 1 d . . . . .
C2 C 0.2175(3) 0.3450(2) 1.2550(5) 0.0275(11) Uani 1 1 d . . . . .
C3 C 0.1866(3) 0.2980(2) 1.2633(6) 0.0311(12) Uani 1 1 d . . . . .
H3A H 0.1436 0.2980 1.2732 0.037 Uiso 1 1 calc R U . . .
C4 C 0.2175(3) 0.2512(2) 1.2574(5) 0.0295(11) Uani 1 1 d . . . . .
C5 C 0.1824(3) 0.2018(2) 1.2696(6) 0.0331(13) Uani 1 1 d . . . . .
C6 C 0.1719(3) 0.1701(2) 1.1640(6) 0.0393(14) Uani 1 1 d . . . . .
H6A H 0.1855 0.1804 1.0835 0.047 Uiso 1 1 calc R U . . .
C7 C 0.1413(3) 0.1234(2) 1.1782(6) 0.0392(14) Uani 1 1 d . . . . .
H7A H 0.1349 0.1022 1.1075 0.047 Uiso 1 1 calc R U . . .
C8 C 0.1202(3) 0.1082(2) 1.2973(6) 0.0369(14) Uani 1 1 d . . . . .
C9 C 0.1282(4) 0.1406(2) 1.4012(7) 0.0491(18) Uani 1 1 d . . . . .
H9A H 0.1129 0.1311 1.4809 0.059 Uiso 1 1 calc R U . . .
C10 C 0.1591(3) 0.1872(2) 1.3869(7) 0.0464(16) Uani 1 1 d . . . . .
H10A H 0.1641 0.2089 1.4571 0.056 Uiso 1 1 calc R U . . .
C11 C 0.0924(3) 0.0559(2) 1.3171(7) 0.0403(14) Uani 1 1 d . . . . .
C15 C 0.0000 0.4296(4) 1.4885(10) 0.049(2) Uani 1 2 d S T P . .
H15A H 0.0000 0.4220 1.5754 0.059 Uiso 1 2 calc R U P . .
C16 C 0.2639(5) 0.4663(4) 1.5789(10) 0.078(3) Uiso 1 1 d . . . . .
H16A H 0.2376 0.4445 1.6298 0.117 Uiso 1 1 calc R U . . .
H16B H 0.2897 0.4454 1.5248 0.117 Uiso 1 1 calc R U . . .
H16C H 0.2897 0.4868 1.6339 0.117 Uiso 1 1 calc R U . . .
O7 O 0.0000 0.3392(5) 1.1290(13) 0.116(4) Uani 1 2 d S TU P . .
N1 N 0.0000 0.2497(12) 1.077(3) 0.248(13) Uani 1 2 d DS TU P . .
C14 C 0.0000 0.3056(11) 1.053(4) 0.231(17) Uani 1 2 d DS TU P . .
H14A H 0.0000 0.3157 0.9675 0.277 Uiso 1 2 calc R U P . .
C13 C 0.0000 0.2369(15) 1.212(3) 0.250(18) Uani 1 2 d DS TU P . .
H13A H 0.0000 0.2670 1.2656 0.375 Uiso 1 2 d R U P . .
H13B H -0.0365 0.2167 1.2297 0.375 Uiso 0.5 1 d R U P . .
C12 C 0.0000 0.2199(16) 0.957(4) 0.39(4) Uani 1 2 d DS TU P . .
H12A H 0.0000 0.1856 0.9911 0.587 Uiso 1 2 d R U P . .
H12B H -0.0365 0.2249 0.9055 0.587 Uiso 0.5 1 d R 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 O3 1.933(4) 10_568 ?
Zn1 O1 1.946(5) . ?
Zn1 O5 1.971(3) . ?
Zn1 O6 1.973(5) . ?
Zn2 O4 2.059(6) 9_558 ?
Zn2 O4 2.059(6) 11 ?
Zn2 O4 2.059(6) 3_558 ?
Zn2 O4 2.059(6) . ?
Zn2 O5 2.112(5) 10_558 ?
Zn2 O5 2.112(5) 2 ?
N2 C16 1.457(11) . ?
N2 C16 1.457(11) 3_568 ?
N2 H0A 0.9600 . ?
O1 C1 1.240(7) . ?
O2 C1 1.193(10) . ?
O3 C11 1.265(8) . ?
O3 Zn1 1.933(4) 10_558 ?
O4 C11 1.218(9) . ?
O5 Zn1 1.971(3) 11 ?
O5 Zn2 2.112(5) 2_554 ?
O5 H5A 0.8500 . ?
O6 C15 1.233(7) . ?
C1 C2 1.493(8) . ?
C2 C3 1.391(7) . ?
C2 C2 1.401(11) 8_547 ?
C3 C4 1.384(7) . ?
C3 H3A 0.9300 . ?
C4 C4 1.404(11) 8_547 ?
C4 C5 1.493(7) . ?
C5 C10 1.377(9) . ?
C5 C6 1.394(9) . ?
C6 C7 1.388(8) . ?
C6 H6A 0.9300 . ?
C7 C8 1.382(9) . ?
C7 H7A 0.9300 . ?
C8 C9 1.384(9) . ?
C8 C11 1.497(8) . ?
C9 C10 1.387(9) . ?
C9 H9A 0.9300 . ?
C10 H10A 0.9300 . ?
C15 O6 1.233(7) 11 ?
C15 H15A 0.9300 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
O7 C14 1.18(3) . ?
N1 C13 1.455(18) . ?
N1 C12 1.470(19) . ?
N1 C14 1.472(18) . ?
C14 H14A 0.9300 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C12 H12A 0.9601 . ?
C12 H12B 0.9599 . ?

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 124.0(2) 10_568 . ?
O3 Zn1 O5 108.6(2) 10_568 . ?
O1 Zn1 O5 107.2(2) . . ?
O3 Zn1 O6 103.7(2) 10_568 . ?
O1 Zn1 O6 104.2(2) . . ?
O5 Zn1 O6 108.1(2) . . ?
O4 Zn2 O4 92.0(4) 9_558 11 ?
O4 Zn2 O4 88.0(4) 9_558 3_558 ?
O4 Zn2 O4 180.0 11 3_558 ?
O4 Zn2 O4 180.0(3) 9_558 . ?
O4 Zn2 O4 88.0(4) 11 . ?
O4 Zn2 O4 92.0(4) 3_558 . ?
O4 Zn2 O5 86.0(2) 9_558 10_558 ?
O4 Zn2 O5 94.0(2) 11 10_558 ?
O4 Zn2 O5 86.0(2) 3_558 10_558 ?
O4 Zn2 O5 94.0(2) . 10_558 ?
O4 Zn2 O5 94.0(2) 9_558 2 ?
O4 Zn2 O5 86.0(2) 11 2 ?
O4 Zn2 O5 94.0(2) 3_558 2 ?
O4 Zn2 O5 86.0(2) . 2 ?
O5 Zn2 O5 180.0 10_558 2 ?
C16 N2 C16 111.1(10) . 3_568 ?
C16 N2 H0A 109.4 . . ?
C16 N2 H0A 109.5 3_568 . ?
C1 O1 Zn1 115.5(4) . . ?
C11 O3 Zn1 124.5(4) . 10_558 ?
C11 O4 Zn2 142.3(5) . . ?
Zn1 O5 Zn1 109.9(3) 11 . ?
Zn1 O5 Zn2 112.99(16) 11 2_554 ?
Zn1 O5 Zn2 112.99(16) . 2_554 ?
Zn1 O5 H5A 92.1 11 . ?
Zn1 O5 H5A 109.2 . . ?
Zn2 O5 H5A 117.9 2_554 . ?
C15 O6 Zn1 131.0(6) . . ?
O2 C1 O1 123.7(7) . . ?
O2 C1 C2 118.8(7) . . ?
O1 C1 C2 117.2(5) . . ?
C3 C2 C2 118.7(3) . 8_547 ?
C3 C2 C1 118.4(5) . . ?
C2 C2 C1 122.7(3) 8_547 . ?
C4 C3 C2 122.5(5) . . ?
C4 C3 H3A 118.8 . . ?
C2 C3 H3A 118.8 . . ?
C3 C4 C4 118.8(3) . 8_547 ?
C3 C4 C5 120.5(5) . . ?
C4 C4 C5 120.7(3) 8_547 . ?
C10 C5 C6 119.0(5) . . ?
C10 C5 C4 119.6(5) . . ?
C6 C5 C4 121.4(5) . . ?
C7 C6 C5 120.5(6) . . ?
C7 C6 H6A 119.8 . . ?
C5 C6 H6A 119.8 . . ?
C8 C7 C6 120.0(6) . . ?
C8 C7 H7A 120.0 . . ?
C6 C7 H7A 120.0 . . ?
C7 C8 C9 119.6(5) . . ?
C7 C8 C11 120.8(6) . . ?
C9 C8 C11 119.5(6) . . ?
C8 C9 C10 120.3(6) . . ?
C8 C9 H9A 119.8 . . ?
C10 C9 H9A 119.8 . . ?
C5 C10 C9 120.5(6) . . ?
C5 C10 H10A 119.7 . . ?
C9 C10 H10A 119.7 . . ?
O4 C11 O3 124.1(6) . . ?
O4 C11 C8 118.7(6) . . ?
O3 C11 C8 117.2(6) . . ?
O6 C15 O6 127.7(10) 11 . ?
O6 C15 H15A 116.2 11 . ?
O6 C15 H15A 116.2 . . ?
N2 C16 H16A 109.5 . . ?
N2 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
N2 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C13 N1 C12 135(3) . . ?
C13 N1 C14 113.0(18) . . ?
C12 N1 C14 111.9(19) . . ?
O7 C14 N1 128(3) . . ?
O7 C14 H14A 116.1 . . ?
N1 C14 H14A 116.1 . . ?
N1 C13 H13A 112.3 . . ?
N1 C13 H13B 108.1 . . ?
H13A C13 H13B 109.5 . . ?
N1 C12 H12A 99.9 . . ?
N1 C12 H12B 114.0 . . ?
H12A C12 H12B 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 O1 C1 O2 -7.3(11) . . . . ?
Zn1 O1 C1 C2 166.2(4) . . . . ?
O2 C1 C2 C3 128.0(8) . . . . ?
O1 C1 C2 C3 -45.8(9) . . . . ?
O2 C1 C2 C2 -46.2(11) . . . 8_547 ?
O1 C1 C2 C2 140.0(8) . . . 8_547 ?
C2 C2 C3 C4 -2.4(10) 8_547 . . . ?
C1 C2 C3 C4 -176.9(6) . . . . ?
C2 C3 C4 C4 0.1(10) . . . 8_547 ?
C2 C3 C4 C5 178.7(5) . . . . ?
C3 C4 C5 C10 -72.5(8) . . . . ?
C4 C4 C5 C10 106.1(8) 8_547 . . . ?
C3 C4 C5 C6 106.6(7) . . . . ?
C4 C4 C5 C6 -74.8(9) 8_547 . . . ?
C10 C5 C6 C7 -3.4(10) . . . . ?
C4 C5 C6 C7 177.5(6) . . . . ?
C5 C6 C7 C8 0.9(10) . . . . ?
C6 C7 C8 C9 1.9(10) . . . . ?
C6 C7 C8 C11 -174.3(6) . . . . ?
C7 C8 C9 C10 -2.2(11) . . . . ?
C11 C8 C9 C10 174.0(7) . . . . ?
C6 C5 C10 C9 3.1(11) . . . . ?
C4 C5 C10 C9 -177.8(7) . . . . ?
C8 C9 C10 C5 -0.4(12) . . . . ?
Zn2 O4 C11 O3 -27.9(14) . . . . ?
Zn2 O4 C11 C8 155.4(7) . . . . ?
Zn1 O3 C11 O4 -2.9(10) 10_558 . . . ?
Zn1 O3 C11 C8 173.8(4) 10_558 . . . ?
C7 C8 C11 O4 -169.9(7) . . . . ?
C9 C8 C11 O4 14.0(10) . . . . ?
C7 C8 C11 O3 13.1(9) . . . . ?
C9 C8 C11 O3 -163.0(7) . . . . ?
Zn1 O6 C15 O6 2.0(17) . . . 11 ?
C13 N1 C14 O7 0.000(12) . . . . ?
C12 N1 C14 O7 180.000(11) . . . . ?

_refine_diff_density_max         2.215
_refine_diff_density_min         -1.009
_refine_diff_density_rms         0.134

_shelxl_version_number           2014-3



