# 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_231221LU_LGPZ194363_1_0m_5_sq
_database_code_depnum_ccdc_archive 'CCDC 2354184'
loop_
_audit_author_name
_audit_author_address
'Kang Zhou'
;Shenzhen Polytechnic University
China
;
_audit_update_record             
;
2024-05-09 deposited with the CCDC.	2024-07-25 downloaded from the CCDC.
;
_audit_creation_method           
;FinalCif V118 by Daniel Kratzert, Freiburg 2024,
https://dkratzert.de/finalcif.html
;
_shelx_SHELXL_version_number     2019/2
_chemical_name_systematic        HIAM-3016-op
_chemical_name_common            ?
_chemical_formula_sum            'C26 H15 N3 O4 Zn'
_chemical_formula_moiety         ?
_chemical_formula_weight         498.78
_chemical_melting_point          ?
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'
_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, -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                   28.486(6)
_cell_length_b                   26.892(6)
_cell_length_c                   20.509(5)
_cell_angle_alpha                90
_cell_angle_beta                 110.239(12)
_cell_angle_gamma                90
_cell_volume                     14741(6)
_cell_formula_units_Z            8
_cell_measurement_temperature    193(2)
_cell_measurement_reflns_used    4688
_cell_measurement_theta_min      2.4725
_cell_measurement_theta_max      51.2535
_exptl_crystal_description       block
_exptl_crystal_colour            ?
_exptl_crystal_recrystallization_method ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    0.449
_exptl_crystal_F_000             2032
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_absorpt_coefficient_mu    0.368
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.184699
_exptl_absorpt_correction_T_max  0.297196
_exptl_absorpt_process_details   
;TWINABS - Bruker AXS scaling for twinned crystals - Version 2012/1: Krause, L.,
Herbst-Irmer, R., Sheldrick G.M. & Stalke D., J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_absorpt_special_details   ?
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_special_details           ?
_diffrn_ambient_temperature      193(2)
_diffrn_ambient_environment      ?
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34139
_diffrn_radiation_monochromator  ?
_diffrn_measurement_ambient_temperature_device_make ?
_diffrn_radiation_probe          ?
_diffrn_source                   'Liquid X-ray Source'
_diffrn_source_type              'Excillum Metlajet'
_diffrn_source_voltage           69.71
_diffrn_source_current           2.86
_diffrn_detector                 CPAD
_diffrn_detector_type            'Bruker PHOTON III'
_diffrn_detector_area_resol_mean ?
_diffrn_measurement_device       ?
_diffrn_measurement_device_type  'D8 VENTURE METLAJET'
_diffrn_measurement_method       ?
_diffrn_measurement_specimen_support ?
_diffrn_reflns_number            24396
_diffrn_reflns_av_unetI/netI     0.0966
_diffrn_reflns_av_R_equivalents  0.1055
_diffrn_reflns_theta_min         2.028
_diffrn_reflns_theta_max         52.953
_diffrn_reflns_theta_full        52.953
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       24
_diffrn_measured_fraction_theta_max 0.960
_diffrn_measured_fraction_theta_full 0.960
_diffrn_reflns_Laue_measured_fraction_max 0.960
_diffrn_reflns_Laue_measured_fraction_full 0.960
_diffrn_reflns_point_group_measured_fraction_max 0.960
_diffrn_reflns_point_group_measured_fraction_full 0.960
_reflns_number_total             24396
_reflns_number_gt                14175
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .
_reflns_special_details          
;
 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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_computing_data_collection       
'Bruker BIS V6.2.16/2021-10-22 && APEX4 2021.10-0'
_computing_cell_refinement       'SAINT V8.40B'
_computing_data_reduction        'SAINT V8.40B'
_computing_structure_solution    'SHELXT 2018/2'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          
;
 Refined as a 2-component twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0826P)²+65.9808P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_number_reflns         24396
_refine_ls_number_parameters     311
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.1699
_refine_ls_R_factor_gt           0.1010
_refine_ls_wR_factor_ref         0.2871
_refine_ls_wR_factor_gt          0.2403
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_restrained_S_all      1.035
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.441
_refine_diff_density_min         -0.897
_refine_diff_density_rms         0.076
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_twin_special_details            
'The data was integrated as a 2-component twin.'
_twin_individual_id              2
_twin_individual_twin_matrix_11  -0.00078
_twin_individual_twin_matrix_12  0.00235
_twin_individual_twin_matrix_13  -0.99941
_twin_individual_twin_matrix_21  -1.0
_twin_individual_twin_matrix_22  0.00011
_twin_individual_twin_matrix_23  0.00072
_twin_individual_twin_matrix_31  0.00025
_twin_individual_twin_matrix_32  0.99941
_twin_individual_twin_matrix_33  0.49906

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0137 0.0067 '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 0.0241 0.0134 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0389 0.0241 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn -2.7473 0.5279 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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_
_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 0.98091(3) 0.18893(3) 0.67350(4) 0.0463(3) Uani 1 1 d . . . . .
O1 O 0.93844(16) 0.24298(17) 0.6945(3) 0.0599(13) Uani 1 1 d . . . . .
C1 C 0.9357(2) 0.2552(2) 0.7519(5) 0.0578(18) Uani 1 1 d . . . . .
C2 C 0.8968(2) 0.2927(2) 0.7518(4) 0.0580(18) Uani 1 1 d . . . . .
C3 C 0.8655(3) 0.3132(3) 0.6904(4) 0.073(2) Uani 1 1 d . . . . .
H3 H 0.869523 0.304624 0.647758 0.087 Uiso 1 1 calc R U . . .
C4 C 0.8289(3) 0.3457(3) 0.6905(4) 0.080(3) Uani 1 1 d . . . . .
H4 H 0.808995 0.360647 0.647926 0.096 Uiso 1 1 calc R U . . .
C5 C 0.8195(2) 0.3578(3) 0.7513(5) 0.073(2) Uani 1 1 d . . . . .
C6 C 0.8510(3) 0.3381(3) 0.8109(4) 0.085(3) Uani 1 1 d . . . . .
H6 H 0.847173 0.347146 0.853570 0.102 Uiso 1 1 calc R U . . .
C7 C 0.8893(3) 0.3046(3) 0.8120(4) 0.082(2) Uani 1 1 d . . . . .
H7 H 0.909975 0.290417 0.854726 0.098 Uiso 1 1 calc R U . . .
C8 C 0.7807(3) 0.3936(3) 0.7498(5) 0.080(2) Uani 1 1 d . . . . .
C9 C 0.7885(3) 0.4327(3) 0.7985(5) 0.100(3) Uani 1 1 d . . . . .
H9 H 0.820425 0.435299 0.833975 0.120 Uiso 1 1 calc R U . . .
C10 C 0.7519(3) 0.4677(3) 0.7971(4) 0.097(3) Uani 1 1 d . . . . .
H10 H 0.759758 0.492253 0.832614 0.116 Uiso 1 1 calc R U . . .
C11 C 0.7059(3) 0.4683(3) 0.7477(4) 0.073(2) Uani 1 1 d . . . . .
C12 C 0.6953(3) 0.4305(3) 0.6980(4) 0.073(2) Uani 1 1 d . . . . .
C13 C 0.7332(3) 0.3946(3) 0.6996(4) 0.076(2) Uani 1 1 d D . . . .
C14 C 0.6681(2) 0.5063(3) 0.7450(4) 0.0629(19) Uani 1 1 d . . . . .
C15 C 0.6359(3) 0.5250(3) 0.6830(4) 0.075(2) Uani 1 1 d . . . . .
H15 H 0.637633 0.512891 0.640422 0.089 Uiso 1 1 calc R U . . .
C16 C 0.6008(3) 0.5614(3) 0.6820(4) 0.068(2) Uani 1 1 d . . . . .
H16 H 0.577840 0.572553 0.638728 0.082 Uiso 1 1 calc R U . . .
C17 C 0.5989(2) 0.5818(2) 0.7439(4) 0.0573(17) Uani 1 1 d . . . . .
C18 C 0.6318(2) 0.5639(3) 0.8053(4) 0.0616(19) Uani 1 1 d . . . . .
H18 H 0.631516 0.577305 0.848074 0.074 Uiso 1 1 calc R U . . .
C19 C 0.6662(3) 0.5259(3) 0.8059(4) 0.067(2) Uani 1 1 d . . . . .
H19 H 0.688352 0.513672 0.849062 0.081 Uiso 1 1 calc R U . . .
C20 C 0.5618(2) 0.6211(2) 0.7430(4) 0.0540(17) Uani 1 1 d . . . . .
C21 C 0.6614(3) 0.3783(3) 0.6147(4) 0.072(2) Uani 1 1 d D . . . .
C22 C 0.6270(3) 0.3557(3) 0.5545(4) 0.064(2) Uani 1 1 d . . . . .
C23 C 0.6361(3) 0.3136(3) 0.5226(4) 0.082(3) Uani 1 1 d . . . . .
H23 H 0.666121 0.295338 0.543194 0.099 Uiso 1 1 calc R U . . .
C24 C 0.6012(3) 0.2980(3) 0.4604(4) 0.069(2) Uani 1 1 d . . . . .
H24 H 0.608594 0.268855 0.439558 0.082 Uiso 1 1 calc R U . . .
C25 C 0.5495(3) 0.3611(3) 0.4605(4) 0.077(2) Uani 1 1 d . . . . .
H25 H 0.519219 0.378776 0.438503 0.092 Uiso 1 1 calc R U . . .
C26 C 0.5805(3) 0.3785(3) 0.5225(4) 0.080(2) Uani 1 1 d . . . . .
H26 H 0.570763 0.406011 0.544037 0.095 Uiso 1 1 calc R U . . .
N1 N 0.6520(2) 0.4194(2) 0.6440(3) 0.0729(19) Uani 1 1 d . . . . .
N2 N 0.7103(2) 0.3619(3) 0.6456(3) 0.080(2) Uani 1 1 d D . . . .
H2N H 0.7261(19) 0.347(3) 0.620(3) 0.097 Uiso 1 1 d D U . . .
N3 N 0.55825(18) 0.3209(2) 0.4280(3) 0.0565(14) Uani 1 1 d . . . . .
O2 O 0.96345(17) 0.23893(17) 0.8108(3) 0.0640(13) Uani 1 1 d . . . . .
O3 O 0.56238(17) 0.63790(18) 0.7991(3) 0.0638(13) Uani 1 1 d . . . . .
O4 O 0.53201(17) 0.63450(17) 0.6834(3) 0.0649(13) Uani 1 1 d . . . . .


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 N3 2.010(5) 7_656 ?
Zn1 O2 2.018(5) 2_756 ?
Zn1 O4 2.024(5) 3_545 ?
Zn1 O1 2.030(5) . ?
Zn1 O3 2.050(5) 4_646 ?
Zn1 Zn1 2.9441(18) 2_756 ?
O1 C1 1.249(9) . ?
C1 O2 1.272(9) . ?
C1 C2 1.498(8) . ?
C2 C7 1.361(10) . ?
C2 C3 1.382(9) . ?
C3 C4 1.360(10) . ?
C4 C5 1.402(11) . ?
C5 C6 1.348(10) . ?
C5 C8 1.460(9) . ?
C6 C7 1.410(10) . ?
C8 C13 1.388(10) . ?
C8 C9 1.411(10) . ?
C9 C10 1.400(10) . ?
C10 C11 1.352(10) . ?
C11 C12 1.397(10) . ?
C11 C14 1.471(8) . ?
C12 N1 1.375(8) . ?
C12 C13 1.441(9) . ?
C13 N2 1.387(9) . ?
C14 C19 1.374(10) . ?
C14 C15 1.379(10) . ?
C15 C16 1.394(9) . ?
C16 C17 1.401(10) . ?
C17 C18 1.372(9) . ?
C17 C20 1.489(8) . ?
C18 C19 1.414(9) . ?
C20 O3 1.231(8) . ?
C20 O4 1.275(8) . ?
C21 N1 1.329(9) . ?
C21 N2 1.388(9) . ?
C21 C22 1.421(9) . ?
C22 C23 1.377(10) . ?
C22 C26 1.400(9) . ?
C23 C24 1.382(9) . ?
C24 N3 1.326(8) . ?
C25 N3 1.339(8) . ?
C25 C26 1.357(10) . ?

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
N3 Zn1 O2 112.1(2) 7_656 2_756 ?
N3 Zn1 O4 97.6(2) 7_656 3_545 ?
O2 Zn1 O4 88.16(19) 2_756 3_545 ?
N3 Zn1 O1 99.0(2) 7_656 . ?
O2 Zn1 O1 88.96(18) 2_756 . ?
O4 Zn1 O1 163.1(2) 3_545 . ?
N3 Zn1 O3 91.4(2) 7_656 4_646 ?
O2 Zn1 O3 156.4(2) 2_756 4_646 ?
O4 Zn1 O3 88.17(19) 3_545 4_646 ?
O1 Zn1 O3 87.82(19) . 4_646 ?
N3 Zn1 Zn1 166.35(16) 7_656 2_756 ?
O2 Zn1 Zn1 81.36(15) 2_756 2_756 ?
O4 Zn1 Zn1 84.55(15) 3_545 2_756 ?
O1 Zn1 Zn1 78.53(15) . 2_756 ?
O3 Zn1 Zn1 75.10(15) 4_646 2_756 ?
C1 O1 Zn1 128.6(4) . . ?
O1 C1 O2 125.7(6) . . ?
O1 C1 C2 117.6(7) . . ?
O2 C1 C2 116.7(8) . . ?
C7 C2 C3 118.6(6) . . ?
C7 C2 C1 120.3(7) . . ?
C3 C2 C1 120.9(7) . . ?
C4 C3 C2 120.6(7) . . ?
C3 C4 C5 122.2(7) . . ?
C6 C5 C4 116.3(6) . . ?
C6 C5 C8 122.7(8) . . ?
C4 C5 C8 120.7(7) . . ?
C5 C6 C7 122.3(8) . . ?
C2 C7 C6 119.9(7) . . ?
C13 C8 C9 112.8(6) . . ?
C13 C8 C5 124.4(7) . . ?
C9 C8 C5 122.8(6) . . ?
C10 C9 C8 123.5(7) . . ?
C11 C10 C9 123.1(7) . . ?
C10 C11 C12 116.5(6) . . ?
C10 C11 C14 123.0(7) . . ?
C12 C11 C14 120.5(6) . . ?
N1 C12 C11 130.7(6) . . ?
N1 C12 C13 109.2(6) . . ?
C11 C12 C13 120.0(6) . . ?
N2 C13 C8 130.5(7) . . ?
N2 C13 C12 105.4(6) . . ?
C8 C13 C12 124.0(7) . . ?
C19 C14 C15 118.4(6) . . ?
C19 C14 C11 119.3(7) . . ?
C15 C14 C11 122.2(7) . . ?
C14 C15 C16 121.0(7) . . ?
C15 C16 C17 120.9(7) . . ?
C18 C17 C16 117.8(6) . . ?
C18 C17 C20 121.1(7) . . ?
C16 C17 C20 121.1(7) . . ?
C17 C18 C19 120.9(7) . . ?
C14 C19 C18 120.9(7) . . ?
O3 C20 O4 125.5(6) . . ?
O3 C20 C17 118.0(7) . . ?
O4 C20 C17 116.6(7) . . ?
N1 C21 N2 112.7(6) . . ?
N1 C21 C22 124.2(6) . . ?
N2 C21 C22 122.9(7) . . ?
C23 C22 C26 116.2(7) . . ?
C23 C22 C21 125.3(6) . . ?
C26 C22 C21 118.5(7) . . ?
C22 C23 C24 119.7(7) . . ?
N3 C24 C23 124.4(7) . . ?
N3 C25 C26 124.9(7) . . ?
C25 C26 C22 119.5(7) . . ?
C21 N1 C12 106.2(5) . . ?
C13 N2 C21 106.4(6) . . ?
C24 N3 C25 115.1(6) . . ?
C24 N3 Zn1 123.0(5) . 7_656 ?
C25 N3 Zn1 119.3(4) . 7_656 ?
C1 O2 Zn1 125.2(5) . 2_756 ?
C20 O3 Zn1 133.5(4) . 4_656 ?
C20 O4 Zn1 121.2(5) . 3_455 ?

####################################################################### 
# 
# 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_a
_database_code_depnum_ccdc_archive 'CCDC 2368472'
loop_
_audit_author_name
_audit_author_address
'Xiao-Yuan Liu'
;Shenzhen Polytechnic University
China
;
_audit_update_record             
;
2024-07-06 deposited with the CCDC.	2024-07-25 downloaded from the CCDC.
;
_audit_creation_date             2022-06-14
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2019/2
_chemical_name_common            ?
_chemical_name_systematic        HIAM-3016
_chemical_formula_moiety         'C26 H15 N3 O4 Zn, 2(C3 H7 N O)'
_chemical_formula_sum            'C32 H29 N5 O6 Zn'
_chemical_formula_weight         644.97
_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 0.0033 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'

_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        'C 1 2/c 1'
_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                   28.630(2)
_cell_length_b                   26.8008(19)
_cell_length_c                   20.3644(16)
_cell_angle_alpha                90
_cell_angle_beta                 109.961(2)
_cell_angle_gamma                90
_cell_volume                     14686.9(19)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9991
_cell_measurement_temperature    193.00
_cell_measurement_theta_max      26.77
_cell_measurement_theta_min      2.15
_shelx_estimated_absorpt_T_max   0.965
_shelx_estimated_absorpt_T_min   0.955
_exptl_absorpt_coefficient_mu    0.356
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6468
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0935 before and 0.0622 after correction.
The Ratio of minimum to maximum transmission is 0.8675.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    0.583
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2672
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0835
_diffrn_reflns_av_unetI/netI     0.0850
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       37
_diffrn_reflns_limit_h_min       -37
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            67204
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.494
_diffrn_reflns_theta_min         1.855
_diffrn_ambient_temperature      193.00
_diffrn_detector                 CPAD
_diffrn_detector_area_resol_mean 7.41
_diffrn_detector_type            'Bruker PHOTON 100'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 VENTURE TXS PHOTON 100'
_diffrn_measurement_method       'ω and φ shutterless scans'
_diffrn_measurement_specimen_support 'nylon loop'
_diffrn_radiation_monochromator  'Helios Multi-layer Optic'
_diffrn_radiation_probe          X-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   TXS
_diffrn_source_current           40.0
_diffrn_source_power             2.0
_diffrn_source_type              'Rotaing Anode'
_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                10261
_reflns_number_total             16814
_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 (Bruker, 2019)'
_computing_data_collection       'APEX4 V2021.10-0 (Bruker, 2021)'
_computing_data_reduction        'SAINT V8.40B (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/2 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.500
_refine_diff_density_min         -0.462
_refine_diff_density_rms         0.055
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.961
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     449
_refine_ls_number_reflns         16814
_refine_ls_number_restraints     48
_refine_ls_R_factor_all          0.0869
_refine_ls_R_factor_gt           0.0557
_refine_ls_restrained_S_all      0.965
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0878P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1498
_refine_ls_wR_factor_ref         0.1642
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
O5A \\sim C29A \\sim N4A \\sim C28A \\sim C27A: within 2A with sigma of 0.01
and sigma for terminal atoms of 0.02 within 2A
O6 \\sim C30 \\sim N5 \\sim C31 \\sim C32: within 2A with sigma of 0.01 and
sigma for terminal atoms of 0.02 within 2A
3. Others
 Sof(O5A)=Sof(C29A)=Sof(H29A)=Sof(N4A)=Sof(C28A)=Sof(H28D)=Sof(H28E)=Sof(H28F)=
 Sof(C27A)=Sof(H27D)=Sof(H27E)=Sof(H27F)=1-FVAR(1)
 Sof(C29)=Sof(H29)=Sof(O5)=Sof(N4)=Sof(C28)=Sof(H28A)=Sof(H28B)=Sof(H28C)=
 Sof(C27)=Sof(H27A)=Sof(H27B)=Sof(H27C)=FVAR(1)
4.a Aromatic/amide H refined with riding coordinates:
 N2(H2), C22(H22), C17(H17), C21(H21), C24(H24), C18(H18), C19(H19), C7(H7),
 C3(H3), C16(H16), C6(H6), C25(H25), C4(H4), C10(H10), C9(H9), C30(H30),
 C29(H29), C29A(H29A)
4.b Idealised Me refined as rotating group:
 C31(H31A,H31B,H31C), C32(H32A,H32B,H32C), C28(H28A,H28B,H28C), C27(H27A,H27B,
 H27C), C28A(H28D,H28E,H28F), C27A(H27D,H27E,H27F)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_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 -0.01895(2) 0.19211(2) 0.17238(2) 0.02694(9) Uani 1 1 d . . . . .
O2 O 0.06102(5) 0.24682(6) 0.30510(10) 0.0405(4) Uani 1 1 d . . . . .
O3 O 0.46744(6) 0.63756(6) 0.31793(9) 0.0441(5) Uani 1 1 d . . . . .
O4 O 0.43825(6) 0.64101(6) 0.20091(10) 0.0433(5) Uani 1 1 d . . . . .
O1 O 0.03651(6) 0.24284(6) 0.18859(10) 0.0434(4) Uani 1 1 d . . . . .
N3 N 0.44190(6) 0.31874(7) 0.56880(11) 0.0337(5) Uani 1 1 d . . . . .
N2 N 0.28999(7) 0.36300(8) 0.35259(12) 0.0513(6) Uani 1 1 d . . . . .
H2 H 0.276251 0.336766 0.364574 0.062 Uiso 1 1 calc R U . . .
N1 N 0.34749(7) 0.42037(8) 0.35515(12) 0.0501(6) Uani 1 1 d . . . . .
C26 C 0.43871(8) 0.62383(8) 0.25892(14) 0.0341(6) Uani 1 1 d . . . . .
C23 C 0.40164(7) 0.58371(8) 0.25746(13) 0.0346(6) Uani 1 1 d . . . . .
C1 C 0.06361(8) 0.25939(8) 0.24683(15) 0.0346(6) Uani 1 1 d . . . . .
C2 C 0.10329(8) 0.29522(9) 0.24721(15) 0.0396(6) Uani 1 1 d . . . . .
C22 C 0.36898(8) 0.56632(9) 0.19413(14) 0.0398(6) Uani 1 1 d . . . . .
H22 H 0.370460 0.579614 0.151642 0.048 Uiso 1 1 calc R U . . .
C20 C 0.33193(8) 0.50909(9) 0.25357(14) 0.0452(7) Uani 1 1 d . . . . .
C17 C 0.45184(8) 0.35883(10) 0.53741(14) 0.0483(7) Uani 1 1 d . . . . .
H17 H 0.483107 0.374775 0.557839 0.058 Uiso 1 1 calc R U . . .
C15 C 0.37327(8) 0.35600(9) 0.44608(14) 0.0433(7) Uani 1 1 d . . . . .
C14 C 0.33706(9) 0.37943(10) 0.38348(14) 0.0480(7) Uani 1 1 d . . . . .
C21 C 0.33453(9) 0.53007(9) 0.19229(15) 0.0471(7) Uani 1 1 d . . . . .
H21 H 0.312113 0.519152 0.148484 0.056 Uiso 1 1 calc R U . . .
C24 C 0.39967(8) 0.56340(9) 0.31881(15) 0.0453(7) Uani 1 1 d . . . . .
H24 H 0.422196 0.574753 0.362287 0.054 Uiso 1 1 calc R U . . .
C12 C 0.30406(9) 0.43040(10) 0.30069(15) 0.0501(8) Uani 1 1 d . . . . .
C18 C 0.39857(9) 0.29624(9) 0.53732(15) 0.0466(7) Uani 1 1 d . . . . .
H18 H 0.391243 0.266884 0.558086 0.056 Uiso 1 1 calc R U . . .
C13 C 0.26774(9) 0.39574(10) 0.29830(14) 0.0496(8) Uani 1 1 d . . . . .
C5 C 0.18003(9) 0.36119(10) 0.24791(15) 0.0512(8) Uani 1 1 d . . . . .
C19 C 0.36374(10) 0.31314(9) 0.47627(15) 0.0526(8) Uani 1 1 d . . . . .
H19 H 0.333562 0.295399 0.455359 0.063 Uiso 1 1 calc R U . . .
C7 C 0.13380(9) 0.31626(9) 0.30886(15) 0.0487(7) Uani 1 1 d . . . . .
H7 H 0.128779 0.308598 0.351512 0.058 Uiso 1 1 calc R U . . .
C3 C 0.11086(10) 0.30788(10) 0.18559(16) 0.0540(8) Uani 1 1 d . . . . .
H3 H 0.089961 0.294106 0.142619 0.065 Uiso 1 1 calc R U . . .
C16 C 0.41912(9) 0.37817(10) 0.47706(15) 0.0557(8) Uani 1 1 d . . . . .
H16 H 0.427922 0.406840 0.456436 0.067 Uiso 1 1 calc R U . . .
C11 C 0.29459(9) 0.47046(10) 0.25129(15) 0.0500(8) Uani 1 1 d . . . . .
C6 C 0.17224(9) 0.34897(11) 0.30891(16) 0.0571(8) Uani 1 1 d . . . . .
H6 H 0.193166 0.362824 0.351802 0.069 Uiso 1 1 calc R U . . .
C25 C 0.36535(9) 0.52670(10) 0.31791(16) 0.0552(8) Uani 1 1 d . . . . .
H25 H 0.364276 0.513352 0.360587 0.066 Uiso 1 1 calc R U . . .
C8 C 0.21938(9) 0.39645(11) 0.24787(15) 0.0538(8) Uani 1 1 d . . . . .
C4 C 0.14882(9) 0.34061(11) 0.18601(16) 0.0597(9) Uani 1 1 d . . . . .
H4 H 0.153363 0.348936 0.143250 0.072 Uiso 1 1 calc R U . . .
C10 C 0.24769(9) 0.46965(11) 0.20037(16) 0.0672(10) Uani 1 1 d . . . . .
H10 H 0.239570 0.494608 0.165128 0.081 Uiso 1 1 calc R U . . .
C9 C 0.21243(10) 0.43423(11) 0.19872(16) 0.0661(10) Uani 1 1 d . . . . .
H9 H 0.181406 0.435742 0.161654 0.079 Uiso 1 1 calc R U . . .
O6 O 0.25692(10) 0.26921(11) 0.37327(19) 0.1370(15) Uani 1 1 d . U . . .
N5 N 0.20599(15) 0.20852(17) 0.3100(4) 0.160(2) Uani 1 1 d . U . . .
C31 C 0.1890(2) 0.1911(2) 0.3661(4) 0.175(3) Uani 1 1 d . U . . .
H31A H 0.210457 0.204872 0.410775 0.263 Uiso 1 1 calc R U . . .
H31B H 0.190374 0.154546 0.368203 0.263 Uiso 1 1 calc R U . . .
H31C H 0.154694 0.202108 0.356945 0.263 Uiso 1 1 calc R U . . .
C30 C 0.23604(17) 0.2445(2) 0.3183(4) 0.171(2) Uani 1 1 d . U . . .
H30 H 0.243835 0.254114 0.278377 0.205 Uiso 1 1 calc R U . . .
C32 C 0.1827(3) 0.1833(2) 0.2349(5) 0.218(4) Uani 1 1 d . U . . .
H32A H 0.190578 0.147560 0.238421 0.327 Uiso 1 1 calc R U . . .
H32B H 0.196651 0.199004 0.202252 0.327 Uiso 1 1 calc R U . . .
H32C H 0.146548 0.187696 0.217837 0.327 Uiso 1 1 calc R U . . .
C29 C 0.4853(5) 0.5347(6) 0.5554(9) 0.126(5) Uani 0.513(8) 1 d . . P A 1
H29 H 0.519510 0.531891 0.582695 0.151 Uiso 0.513(8) 1 calc R U P A 1
O5 O 0.4764(3) 0.5587(4) 0.4996(5) 0.104(3) Uani 0.513(8) 1 d . . P A 1
N4 N 0.4559(4) 0.5137(5) 0.5813(6) 0.095(4) Uani 0.513(8) 1 d . . P A 1
C28 C 0.4689(6) 0.4838(6) 0.6408(10) 0.096(4) Uani 0.513(8) 1 d . . P A 1
H28A H 0.501583 0.468810 0.648543 0.145 Uiso 0.513(8) 1 calc R U P A 1
H28B H 0.444114 0.457280 0.634318 0.145 Uiso 0.513(8) 1 calc R U P A 1
H28C H 0.470148 0.504142 0.681288 0.145 Uiso 0.513(8) 1 calc R U P A 1
C27 C 0.3997(4) 0.5119(3) 0.5379(5) 0.118(4) Uani 0.513(8) 1 d . . P A 1
H27A H 0.391796 0.538158 0.502253 0.177 Uiso 0.513(8) 1 calc R U P A 1
H27B H 0.380348 0.517148 0.568746 0.177 Uiso 0.513(8) 1 calc R U P A 1
H27C H 0.391440 0.479273 0.515110 0.177 Uiso 0.513(8) 1 calc R U P A 1
O5A O 0.5394(8) 0.4266(8) 0.4938(12) 0.247(9) Uani 0.487(8) 1 d . U P A 2
C29A C 0.5453(11) 0.4672(10) 0.4686(15) 0.218(8) Uani 0.487(8) 1 d . U P A 2
H29A H 0.564079 0.492105 0.499721 0.261 Uiso 0.487(8) 1 calc R U P A 2
N4A N 0.5266(13) 0.4788(12) 0.3981(16) 0.220(7) Uani 0.487(8) 1 d . U P A 2
C28A C 0.5349(12) 0.5198(12) 0.3610(19) 0.239(10) Uani 0.487(8) 1 d . U P A 2
H28D H 0.503702 0.529152 0.324419 0.359 Uiso 0.487(8) 1 calc R U P A 2
H28E H 0.559653 0.510988 0.339538 0.359 Uiso 0.487(8) 1 calc R U P A 2
H28F H 0.547089 0.547945 0.392958 0.359 Uiso 0.487(8) 1 calc R U P A 2
C27A C 0.4801(7) 0.4468(5) 0.3557(10) 0.209(7) Uani 0.487(8) 1 d . U P A 2
H27D H 0.486503 0.411578 0.368694 0.314 Uiso 0.487(8) 1 calc R U P A 2
H27E H 0.473892 0.450636 0.305583 0.314 Uiso 0.487(8) 1 calc R U P A 2
H27F H 0.451012 0.458153 0.366461 0.314 Uiso 0.487(8) 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 Zn1 2.9716(6) 2 ?
Zn1 O2 2.0464(16) 2 ?
Zn1 O3 2.0378(15) 4_545 ?
Zn1 O4 2.0496(16) 3_445 ?
Zn1 O1 2.0300(15) . ?
Zn1 N3 2.043(2) 8_455 ?
O2 C1 1.260(3) . ?
O3 C26 1.257(3) . ?
O4 C26 1.264(3) . ?
O1 C1 1.256(3) . ?
N3 C17 1.330(3) . ?
N3 C18 1.331(3) . ?
N2 H2 0.8800 . ?
N2 C14 1.352(3) . ?
N2 C13 1.385(3) . ?
N1 C14 1.320(3) . ?
N1 C12 1.381(3) . ?
C26 C23 1.504(3) . ?
C23 C22 1.390(3) . ?
C23 C24 1.381(3) . ?
C1 C2 1.485(3) . ?
C2 C7 1.382(4) . ?
C2 C3 1.386(4) . ?
C22 H22 0.9500 . ?
C22 C21 1.376(3) . ?
C20 C21 1.394(4) . ?
C20 C11 1.478(3) . ?
C20 C25 1.414(4) . ?
C17 H17 0.9500 . ?
C17 C16 1.368(3) . ?
C15 C14 1.481(3) . ?
C15 C19 1.373(3) . ?
C15 C16 1.382(3) . ?
C21 H21 0.9500 . ?
C24 H24 0.9500 . ?
C24 C25 1.386(3) . ?
C12 C13 1.383(3) . ?
C12 C11 1.432(3) . ?
C18 H18 0.9500 . ?
C18 C19 1.378(4) . ?
C13 C8 1.415(3) . ?
C5 C6 1.374(4) . ?
C5 C8 1.470(3) . ?
C5 C4 1.387(4) . ?
C19 H19 0.9500 . ?
C7 H7 0.9500 . ?
C7 C6 1.407(3) . ?
C3 H3 0.9500 . ?
C3 C4 1.394(3) . ?
C16 H16 0.9500 . ?
C11 C10 1.388(3) . ?
C6 H6 0.9500 . ?
C25 H25 0.9500 . ?
C8 C9 1.390(4) . ?
C4 H4 0.9500 . ?
C10 H10 0.9500 . ?
C10 C9 1.378(3) . ?
C9 H9 0.9500 . ?
O6 C30 1.261(7) . ?
N5 C31 1.464(8) . ?
N5 C30 1.265(6) . ?
N5 C32 1.595(9) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C30 H30 0.9500 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C29 H29 0.9500 . ?
C29 O5 1.253(17) . ?
C29 N4 1.27(2) . ?
N4 C28 1.39(2) . ?
N4 C27 1.549(15) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
O5A C29A 1.24(3) . ?
C29A H29A 0.9500 . ?
C29A N4A 1.39(4) . ?
N4A C28A 1.40(4) . ?
N4A C27A 1.57(3) . ?
C28A H28D 0.9800 . ?
C28A H28E 0.9800 . ?
C28A H28F 0.9800 . ?
C27A H27D 0.9800 . ?
C27A H27E 0.9800 . ?
C27A H27F 0.9800 . ?

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 Zn1 77.92(5) 2 2 ?
O2 Zn1 O4 87.75(7) 2 3_445 ?
O3 Zn1 Zn1 84.70(5) 4_545 2 ?
O3 Zn1 O2 162.59(7) 4_545 2 ?
O3 Zn1 O4 88.63(7) 4_545 3_445 ?
O3 Zn1 N3 96.98(7) 4_545 8_455 ?
O4 Zn1 Zn1 74.63(5) 3_445 2 ?
O1 Zn1 Zn1 81.13(5) . 2 ?
O1 Zn1 O2 88.35(7) . 2 ?
O1 Zn1 O3 87.98(7) . 4_545 ?
O1 Zn1 O4 155.72(8) . 3_445 ?
O1 Zn1 N3 112.71(8) . 8_455 ?
N3 Zn1 Zn1 166.07(6) 8_455 2 ?
N3 Zn1 O2 100.14(7) 8_455 2 ?
N3 Zn1 O4 91.56(7) 8_455 3_445 ?
C1 O2 Zn1 129.13(15) . 2 ?
C26 O3 Zn1 121.21(16) . 4 ?
C26 O4 Zn1 133.80(15) . 3 ?
C1 O1 Zn1 125.94(17) . . ?
C17 N3 Zn1 118.64(16) . 8_556 ?
C17 N3 C18 116.9(2) . . ?
C18 N3 Zn1 121.70(18) . 8_556 ?
C14 N2 H2 126.9 . . ?
C14 N2 C13 106.2(2) . . ?
C13 N2 H2 126.9 . . ?
C14 N1 C12 103.70(19) . . ?
O3 C26 O4 125.5(2) . . ?
O3 C26 C23 117.1(2) . . ?
O4 C26 C23 117.4(2) . . ?
C22 C23 C26 120.3(2) . . ?
C24 C23 C26 120.7(2) . . ?
C24 C23 C22 119.0(2) . . ?
O2 C1 C2 117.3(2) . . ?
O1 C1 O2 125.4(2) . . ?
O1 C1 C2 117.3(2) . . ?
C7 C2 C1 120.9(3) . . ?
C7 C2 C3 118.5(2) . . ?
C3 C2 C1 120.6(2) . . ?
C23 C22 H22 119.6 . . ?
C21 C22 C23 120.7(2) . . ?
C21 C22 H22 119.6 . . ?
C21 C20 C11 120.9(2) . . ?
C21 C20 C25 118.0(2) . . ?
C25 C20 C11 121.1(2) . . ?
N3 C17 H17 118.5 . . ?
N3 C17 C16 123.0(2) . . ?
C16 C17 H17 118.5 . . ?
C19 C15 C14 123.5(2) . . ?
C19 C15 C16 117.3(2) . . ?
C16 C15 C14 119.2(2) . . ?
N2 C14 C15 123.8(2) . . ?
N1 C14 N2 113.9(2) . . ?
N1 C14 C15 122.2(2) . . ?
C22 C21 C20 121.2(2) . . ?
C22 C21 H21 119.4 . . ?
C20 C21 H21 119.4 . . ?
C23 C24 H24 119.5 . . ?
C23 C24 C25 121.0(2) . . ?
C25 C24 H24 119.5 . . ?
N1 C12 C13 111.0(2) . . ?
N1 C12 C11 127.8(2) . . ?
C13 C12 C11 121.3(2) . . ?
N3 C18 H18 118.2 . . ?
N3 C18 C19 123.7(2) . . ?
C19 C18 H18 118.2 . . ?
N2 C13 C8 131.1(2) . . ?
C12 C13 N2 105.2(2) . . ?
C12 C13 C8 123.7(2) . . ?
C6 C5 C8 121.0(2) . . ?
C6 C5 C4 118.3(2) . . ?
C4 C5 C8 120.7(3) . . ?
C15 C19 C18 119.0(2) . . ?
C15 C19 H19 120.5 . . ?
C18 C19 H19 120.5 . . ?
C2 C7 H7 119.8 . . ?
C2 C7 C6 120.4(3) . . ?
C6 C7 H7 119.8 . . ?
C2 C3 H3 119.6 . . ?
C2 C3 C4 120.7(3) . . ?
C4 C3 H3 119.6 . . ?
C17 C16 C15 120.0(2) . . ?
C17 C16 H16 120.0 . . ?
C15 C16 H16 120.0 . . ?
C12 C11 C20 122.8(2) . . ?
C10 C11 C20 122.6(2) . . ?
C10 C11 C12 114.6(2) . . ?
C5 C6 C7 121.1(3) . . ?
C5 C6 H6 119.5 . . ?
C7 C6 H6 119.5 . . ?
C20 C25 H25 119.9 . . ?
C24 C25 C20 120.1(3) . . ?
C24 C25 H25 119.9 . . ?
C13 C8 C5 123.4(2) . . ?
C9 C8 C13 113.4(2) . . ?
C9 C8 C5 123.2(2) . . ?
C5 C4 C3 121.0(3) . . ?
C5 C4 H4 119.5 . . ?
C3 C4 H4 119.5 . . ?
C11 C10 H10 118.6 . . ?
C9 C10 C11 122.9(2) . . ?
C9 C10 H10 118.6 . . ?
C8 C9 H9 117.9 . . ?
C10 C9 C8 124.1(2) . . ?
C10 C9 H9 117.9 . . ?
C31 N5 C32 118.1(5) . . ?
C30 N5 C31 122.1(7) . . ?
C30 N5 C32 119.7(7) . . ?
N5 C31 H31A 109.5 . . ?
N5 C31 H31B 109.5 . . ?
N5 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
O6 C30 N5 127.9(7) . . ?
O6 C30 H30 116.0 . . ?
N5 C30 H30 116.0 . . ?
N5 C32 H32A 109.5 . . ?
N5 C32 H32B 109.5 . . ?
N5 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
O5 C29 H29 114.9 . . ?
O5 C29 N4 130.3(14) . . ?
N4 C29 H29 114.9 . . ?
C29 N4 C28 126.8(14) . . ?
C29 N4 C27 118.9(12) . . ?
C28 N4 C27 113.4(12) . . ?
N4 C28 H28A 109.5 . . ?
N4 C28 H28B 109.5 . . ?
N4 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
N4 C27 H27A 109.5 . . ?
N4 C27 H27B 109.5 . . ?
N4 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
O5A C29A H29A 117.7 . . ?
O5A C29A N4A 125(4) . . ?
N4A C29A H29A 117.7 . . ?
C29A N4A C28A 131(4) . . ?
C29A N4A C27A 114(3) . . ?
C28A N4A C27A 114(3) . . ?
N4A C28A H28D 109.5 . . ?
N4A C28A H28E 109.5 . . ?
N4A C28A H28F 109.5 . . ?
H28D C28A H28E 109.5 . . ?
H28D C28A H28F 109.5 . . ?
H28E C28A H28F 109.5 . . ?
N4A C27A H27D 109.5 . . ?
N4A C27A H27E 109.5 . . ?
N4A C27A H27F 109.5 . . ?
H27D C27A H27E 109.5 . . ?
H27D C27A H27F 109.5 . . ?
H27E C27A H27F 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 O2 C1 O1 6.8(3) 2 . . . ?
Zn1 O2 C1 C2 -170.59(14) 2 . . . ?
Zn1 O3 C26 O4 0.4(3) 4 . . . ?
Zn1 O3 C26 C23 -179.32(14) 4 . . . ?
Zn1 O4 C26 O3 3.5(4) 3 . . . ?
Zn1 O4 C26 C23 -176.79(14) 3 . . . ?
Zn1 O1 C1 O2 0.6(3) . . . . ?
Zn1 O1 C1 C2 178.02(14) . . . . ?
Zn1 N3 C17 C16 -158.9(2) 8_556 . . . ?
Zn1 N3 C18 C19 158.7(2) 8_556 . . . ?
O2 C1 C2 C7 -4.2(3) . . . . ?
O2 C1 C2 C3 175.1(2) . . . . ?
O3 C26 C23 C22 -179.4(2) . . . . ?
O3 C26 C23 C24 0.2(3) . . . . ?
O4 C26 C23 C22 0.9(3) . . . . ?
O4 C26 C23 C24 -179.5(2) . . . . ?
O1 C1 C2 C7 178.1(2) . . . . ?
O1 C1 C2 C3 -2.6(3) . . . . ?
N3 C17 C16 C15 0.2(5) . . . . ?
N3 C18 C19 C15 -1.1(5) . . . . ?
N2 C13 C8 C5 4.9(6) . . . . ?
N2 C13 C8 C9 -176.0(3) . . . . ?
N1 C12 C13 N2 -0.8(4) . . . . ?
N1 C12 C13 C8 -179.8(3) . . . . ?
N1 C12 C11 C20 -1.6(5) . . . . ?
N1 C12 C11 C10 177.4(3) . . . . ?
C26 C23 C22 C21 -179.2(2) . . . . ?
C26 C23 C24 C25 179.5(2) . . . . ?
C23 C22 C21 C20 -1.2(4) . . . . ?
C23 C24 C25 C20 0.6(4) . . . . ?
C1 C2 C7 C6 178.0(2) . . . . ?
C1 C2 C3 C4 -178.5(2) . . . . ?
C2 C7 C6 C5 0.8(4) . . . . ?
C2 C3 C4 C5 0.2(5) . . . . ?
C22 C23 C24 C25 -0.9(4) . . . . ?
C20 C11 C10 C9 -178.8(3) . . . . ?
C17 N3 C18 C19 -2.1(4) . . . . ?
C14 N2 C13 C12 -0.1(3) . . . . ?
C14 N2 C13 C8 178.8(3) . . . . ?
C14 N1 C12 C13 1.4(4) . . . . ?
C14 N1 C12 C11 -178.9(3) . . . . ?
C14 C15 C19 C18 -175.5(3) . . . . ?
C14 C15 C16 C17 175.9(3) . . . . ?
C21 C20 C11 C12 146.0(3) . . . . ?
C21 C20 C11 C10 -33.0(5) . . . . ?
C21 C20 C25 C24 -0.6(4) . . . . ?
C24 C23 C22 C21 1.2(4) . . . . ?
C12 N1 C14 N2 -1.5(4) . . . . ?
C12 N1 C14 C15 -178.0(3) . . . . ?
C12 C13 C8 C5 -176.4(3) . . . . ?
C12 C13 C8 C9 2.7(5) . . . . ?
C12 C11 C10 C9 2.1(5) . . . . ?
C18 N3 C17 C16 2.5(4) . . . . ?
C13 N2 C14 N1 1.0(4) . . . . ?
C13 N2 C14 C15 177.5(3) . . . . ?
C13 C12 C11 C20 178.0(3) . . . . ?
C13 C12 C11 C10 -2.9(5) . . . . ?
C13 C8 C9 C10 -3.6(5) . . . . ?
C5 C8 C9 C10 175.5(3) . . . . ?
C19 C15 C14 N2 4.6(5) . . . . ?
C19 C15 C14 N1 -179.2(3) . . . . ?
C19 C15 C16 C17 -3.4(5) . . . . ?
C7 C2 C3 C4 0.8(4) . . . . ?
C3 C2 C7 C6 -1.3(4) . . . . ?
C16 C15 C14 N2 -174.6(3) . . . . ?
C16 C15 C14 N1 1.5(5) . . . . ?
C16 C15 C19 C18 3.8(5) . . . . ?
C11 C20 C21 C22 179.5(2) . . . . ?
C11 C20 C25 C24 -179.2(2) . . . . ?
C11 C12 C13 N2 179.5(3) . . . . ?
C11 C12 C13 C8 0.5(5) . . . . ?
C11 C10 C9 C8 1.3(6) . . . . ?
C6 C5 C8 C13 43.1(5) . . . . ?
C6 C5 C8 C9 -135.9(3) . . . . ?
C6 C5 C4 C3 -0.8(5) . . . . ?
C25 C20 C21 C22 0.9(4) . . . . ?
C25 C20 C11 C12 -35.4(4) . . . . ?
C25 C20 C11 C10 145.6(3) . . . . ?
C8 C5 C6 C7 178.3(3) . . . . ?
C8 C5 C4 C3 -178.8(3) . . . . ?
C4 C5 C6 C7 0.3(5) . . . . ?
C4 C5 C8 C13 -138.9(3) . . . . ?
C4 C5 C8 C9 42.1(5) . . . . ?
C31 N5 C30 O6 2.6(9) . . . . ?
C32 N5 C30 O6 178.4(5) . . . . ?
O5 C29 N4 C28 173.7(16) . . . . ?
O5 C29 N4 C27 6(3) . . . . ?
O5A C29A N4A C28A -171(3) . . . . ?
O5A C29A N4A C27A 24(4) . . . . ?

_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 -0.432 -0.554 -0.200 9785.2 1162.6 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_231221LU_LGPZ194363_2_0m_a_sq
_database_code_depnum_ccdc_archive 'CCDC 2354185'
loop_
_audit_author_name
_audit_author_address
'Kang Zhou'
;Shenzhen Polytechnic University
China
;
_audit_update_record             
;
2024-05-09 deposited with the CCDC.	2024-07-25 downloaded from the CCDC.
;
_audit_creation_method           
;FinalCif V118 by Daniel Kratzert, Freiburg 2024,
https://dkratzert.de/finalcif.html
;
_shelx_SHELXL_version_number     2019/2
_chemical_name_systematic        HIAM-3017-op
_chemical_name_common            ?
_chemical_formula_sum            'C67 H45 N7 O9 Zn2'
_chemical_formula_moiety         ?
_chemical_formula_weight         1222.84
_chemical_melting_point          ?
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'
_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, -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                   27.145(7)
_cell_length_b                   28.184(7)
_cell_length_c                   31.874(8)
_cell_angle_alpha                90
_cell_angle_beta                 108.221(12)
_cell_angle_gamma                90
_cell_volume                     23162(10)
_cell_formula_units_Z            8
_cell_measurement_temperature    193(2)
_cell_measurement_reflns_used    9418
_cell_measurement_theta_min      3.5925
_cell_measurement_theta_max      53.1825
_exptl_crystal_description       block
_exptl_crystal_colour            ?
_exptl_crystal_recrystallization_method ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    0.701
_exptl_crystal_F_000             5024
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_absorpt_coefficient_mu    0.509
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.2003
_exptl_absorpt_correction_T_max  0.2998
_exptl_absorpt_process_details   
;SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction:
Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D., J. Appl. Cryst. 48
(2015) 3-10
;
_exptl_absorpt_special_details   ?
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_special_details           ?
_diffrn_ambient_temperature      193(2)
_diffrn_ambient_environment      N~2~
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34139
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_measurement_ambient_temperature_device_make 'Oxford Cryostream 800'
_diffrn_radiation_probe          x-ray
_diffrn_source                   'Liquid X-ray Source'
_diffrn_source_type              'Excillum Metlajet'
_diffrn_source_voltage           69.71
_diffrn_source_current           2.86
_diffrn_detector                 CPAD
_diffrn_detector_type            'Bruker PHOTON III'
_diffrn_detector_area_resol_mean 7.41
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'D8 VENTURE METLAJET'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_measurement_specimen_support 'MiTeGen micromount'
_diffrn_reflns_number            119774
_diffrn_reflns_av_unetI/netI     0.0476
_diffrn_reflns_av_R_equivalents  0.0675
_diffrn_reflns_theta_min         2.020
_diffrn_reflns_theta_max         53.489
_diffrn_reflns_theta_full        53.489
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_limit_l_max       37
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measured_fraction_theta_full 0.983
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_Laue_measured_fraction_full 0.983
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_point_group_measured_fraction_full 0.983
_reflns_number_total             20547
_reflns_number_gt                16224
_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 BIS V6.2.16/2021-10-22 && APEX4 2021.10-0'
_computing_cell_refinement       'SAINT V8.40B'
_computing_data_reduction        'SAINT V8.40B'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.0600P)²+420.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         20547
_refine_ls_number_parameters     793
_refine_ls_number_restraints     687
_refine_ls_R_factor_all          0.1549
_refine_ls_R_factor_gt           0.1406
_refine_ls_wR_factor_ref         0.3252
_refine_ls_wR_factor_gt          0.3180
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_restrained_S_all      1.016
_refine_ls_shift/su_max          0.010
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         1.736
_refine_diff_density_min         -1.597
_refine_diff_density_rms         0.116
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0137 0.0067 '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 0.0241 0.0134 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0389 0.0241 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn -2.7473 0.5279 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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_
_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 0.63774(3) 0.83276(3) 0.80217(3) 0.0366(2) Uani 1 1 d . . . . .
Zn2 Zn 0.17314(3) 0.66614(3) 0.39892(3) 0.0370(2) Uani 1 1 d . . . . .
N2_1 N 0.4924(3) 0.9157(3) 0.4340(2) 0.081(2) Uani 1 1 d . U . . .
H2_1 H 0.520053 0.933705 0.444174 0.097 Uiso 1 1 calc R U . . .
N3_1 N 0.4326(3) 0.8607(3) 0.4340(2) 0.076(2) Uani 1 1 d . U . . .
C1_1 C 0.2228(3) 0.7294(2) 0.3500(3) 0.0471(16) Uani 1 1 d . U . . .
C2_1 C 0.2642(3) 0.7643(3) 0.3494(2) 0.0490(16) Uani 1 1 d . U . . .
C3_1 C 0.3102(3) 0.7661(3) 0.3853(3) 0.066(2) Uani 1 1 d . U . . .
H3_1 H 0.315544 0.744285 0.409050 0.079 Uiso 1 1 calc R U . . .
C4_1 C 0.3473(3) 0.7995(3) 0.3859(3) 0.070(2) Uani 1 1 d . U . . .
H4_1 H 0.376536 0.802645 0.411676 0.084 Uiso 1 1 calc R U . . .
C5_1 C 0.3434(3) 0.8282(3) 0.3508(2) 0.060(2) Uani 1 1 d . U . . .
C6_1 C 0.2973(3) 0.8267(3) 0.3128(3) 0.061(2) Uani 1 1 d . U . . .
H6_1 H 0.292893 0.847253 0.288269 0.073 Uiso 1 1 calc R U . . .
C7_1 C 0.2599(3) 0.7938(3) 0.3142(2) 0.0553(19) Uani 1 1 d . U . . .
H7_1 H 0.229648 0.791427 0.289261 0.066 Uiso 1 1 calc R U . . .
C8_1 C 0.3839(3) 0.8661(3) 0.3523(3) 0.066(2) Uani 1 1 d . U . . .
C9_1 C 0.4240(3) 0.8773(3) 0.3910(3) 0.072(2) Uani 1 1 d . U . . .
C10_1 C 0.4606(4) 0.9140(3) 0.3909(3) 0.072(2) Uani 1 1 d . U . . .
C11_1 C 0.4582(3) 0.9407(3) 0.3529(3) 0.067(2) Uani 1 1 d . U . . .
C12_1 C 0.4232(3) 0.9228(3) 0.3153(3) 0.067(2) Uani 1 1 d . U . . .
H12_1 H 0.424195 0.934791 0.287735 0.080 Uiso 1 1 calc R U . . .
C13_1 C 0.3871(3) 0.8890(3) 0.3148(2) 0.067(2) Uani 1 1 d . U . . .
H13_1 H 0.362799 0.880622 0.287212 0.081 Uiso 1 1 calc R U . . .
C14_1 C 0.4919(3) 0.9807(3) 0.3530(3) 0.061(2) Uani 1 1 d . U . . .
C15_1 C 0.5099(3) 1.0080(3) 0.3910(3) 0.061(2) Uani 1 1 d . U . . .
H15_1 H 0.501572 1.000911 0.417069 0.073 Uiso 1 1 calc R U . . .
C16_1 C 0.5425(4) 1.0482(3) 0.3883(3) 0.068(2) Uani 1 1 d . U . . .
H16_1 H 0.555027 1.068069 0.413496 0.082 Uiso 1 1 calc R U . . .
C17_1 C 0.5560(3) 1.0589(2) 0.3511(2) 0.0466(16) Uani 1 1 d . U . . .
C18_1 C 0.5369(3) 1.0303(3) 0.3141(3) 0.063(2) Uani 1 1 d . U . . .
H18_1 H 0.544769 1.037455 0.287762 0.076 Uiso 1 1 calc R U . . .
C19_1 C 0.5065(4) 0.9916(3) 0.3154(3) 0.068(2) Uani 1 1 d . U . . .
H19_1 H 0.495064 0.971575 0.290252 0.082 Uiso 1 1 calc R U . . .
C20_1 C 0.5920(3) 1.0996(2) 0.3512(2) 0.0467(16) Uani 1 1 d . U . . .
C21_1 C 0.4737(4) 0.8845(4) 0.4585(3) 0.079(3) Uani 1 1 d . U . . .
C22_1 C 0.4987(4) 0.8763(4) 0.5057(3) 0.088(3) Uani 1 1 d . U . . .
C23_1 C 0.4747(4) 0.8459(4) 0.5263(3) 0.106(4) Uani 1 1 d . U . . .
H23_1 H 0.443686 0.830205 0.509865 0.127 Uiso 1 1 calc R U . . .
C24_1 C 0.4958(4) 0.8376(4) 0.5720(3) 0.101(3) Uani 1 1 d . U . . .
H24_1 H 0.476864 0.818491 0.586172 0.121 Uiso 1 1 calc R U . . .
C25_1 C 0.5421(4) 0.8560(4) 0.5967(3) 0.082(3) Uani 1 1 d . U . . .
C26_1 C 0.5648(5) 0.8887(5) 0.5754(3) 0.131(4) Uani 1 1 d . U . . .
H26_1 H 0.594560 0.905880 0.592227 0.157 Uiso 1 1 calc R U . . .
C27_1 C 0.5446(5) 0.8970(5) 0.5287(3) 0.133(5) Uani 1 1 d . U . . .
H27_1 H 0.562727 0.916495 0.514117 0.160 Uiso 1 1 calc R U . . .
C28_1 C 0.5625(3) 0.8502(3) 0.6442(3) 0.070(2) Uani 1 1 d . U . . .
C29_1 C 0.5344(4) 0.8397(4) 0.6704(3) 0.080(3) Uani 1 1 d . U . . .
H29_1 H 0.497890 0.836835 0.657917 0.096 Uiso 1 1 calc R U . . .
C30_1 C 0.5569(3) 0.8327(4) 0.7154(3) 0.076(2) Uani 1 1 d . U . . .
H30_1 H 0.534867 0.825613 0.732506 0.091 Uiso 1 1 calc R U . . .
C31_1 C 0.6369(4) 0.8499(4) 0.7108(3) 0.087(3) Uani 1 1 d . U . . .
H31_1 H 0.672753 0.855937 0.724747 0.104 Uiso 1 1 calc R U . . .
C32_1 C 0.6172(4) 0.8565(4) 0.6654(3) 0.088(3) Uani 1 1 d . U . . .
H32_1 H 0.639465 0.864882 0.648731 0.106 Uiso 1 1 calc R U . . .
N1_1 N 0.6087(2) 0.8356(2) 0.73627(19) 0.0519(14) Uani 1 1 d . U . . .
O1_1 O 0.22572(18) 0.71037(17) 0.38562(17) 0.0499(12) Uani 1 1 d . U . . .
O2_1 O 0.18806(19) 0.72257(16) 0.31289(16) 0.0504(12) Uani 1 1 d . U . . .
O3_1 O 0.59860(19) 1.11039(16) 0.31548(15) 0.0488(11) Uani 1 1 d . U . . .
O4_1 O 0.61155(19) 1.12044(16) 0.38732(15) 0.0490(11) Uani 1 1 d . U . . .
O1_2 O 0.58561(18) 0.78985(16) 0.81731(16) 0.0487(11) Uani 1 1 d . U . . .
C1_2 C 0.5903(3) 0.7695(2) 0.8530(2) 0.0424(15) Uani 1 1 d . U . . .
C2_2 C 0.5538(3) 0.7292(2) 0.8516(2) 0.0481(17) Uani 1 1 d . U . . .
C3_2 C 0.5483(3) 0.7097(3) 0.8888(3) 0.062(2) Uani 1 1 d . U . . .
H3_2 H 0.568032 0.720598 0.917373 0.074 Uiso 1 1 calc R U . . .
C4_2 C 0.5128(3) 0.6734(3) 0.8832(2) 0.068(2) Uani 1 1 d . U . . .
H4_2 H 0.508341 0.660854 0.909466 0.081 Uiso 1 1 calc R U . . .
C5_2 C 0.4844(3) 0.6541(3) 0.8464(2) 0.065(2) Uani 1 1 d . U . . .
C6_2 C 0.4922(4) 0.6723(3) 0.8083(3) 0.077(3) Uani 1 1 d . U . . .
H6_2 H 0.473801 0.659093 0.780342 0.093 Uiso 1 1 calc R U . . .
C7_2 C 0.5256(4) 0.7088(3) 0.8105(3) 0.075(3) Uani 1 1 d . U . . .
H7_2 H 0.530222 0.720797 0.784079 0.090 Uiso 1 1 calc R U . . .
C8_2 C 0.4469(4) 0.6141(3) 0.8438(3) 0.075(3) Uani 1 1 d . U . . .
C9_2 C 0.4470(4) 0.5880(4) 0.8793(3) 0.106(4) Uani 1 1 d . U . . .
H9_2 H 0.474511 0.593398 0.905847 0.127 Uiso 1 1 calc R U . . .
C10_2 C 0.4103(4) 0.5541(4) 0.8805(3) 0.104(4) Uani 1 1 d . U . . .
H10_2 H 0.412891 0.538777 0.907667 0.125 Uiso 1 1 calc R U . . .
C11_2 C 0.3694(4) 0.5417(3) 0.8422(3) 0.074(2) Uani 1 1 d . U . . .
C12_2 C 0.3680(4) 0.5671(3) 0.8045(3) 0.070(2) Uani 1 1 d . U . . .
C13_2 C 0.4059(3) 0.6036(3) 0.8051(2) 0.061(2) Uani 1 1 d . U . . .
C14_2 C 0.3336(3) 0.5051(3) 0.8436(3) 0.064(2) Uani 1 1 d . U . . .
C15_2 C 0.3196(4) 0.4979(4) 0.8801(3) 0.089(3) Uani 1 1 d . U . . .
H15_2 H 0.333803 0.517807 0.904974 0.107 Uiso 1 1 calc R U . . .
C16_2 C 0.2844(4) 0.4615(3) 0.8827(3) 0.070(2) Uani 1 1 d . U . . .
H16_2 H 0.275998 0.456833 0.909203 0.084 Uiso 1 1 calc R U . . .
C17_2 C 0.2626(3) 0.4329(3) 0.8463(2) 0.0537(18) Uani 1 1 d . U . . .
C18_2 C 0.2789(3) 0.4380(3) 0.8115(3) 0.064(2) Uani 1 1 d . U . . .
H18_2 H 0.266528 0.416686 0.787435 0.077 Uiso 1 1 calc R U . . .
C19_2 C 0.3147(3) 0.4745(4) 0.8088(3) 0.076(3) Uani 1 1 d . U . . .
H19_2 H 0.325154 0.477441 0.783177 0.091 Uiso 1 1 calc R U . . .
C20_2 C 0.2229(3) 0.3965(3) 0.8475(2) 0.0483(16) Uani 1 1 d . U . . .
C21_2 C 0.3516(3) 0.6016(3) 0.7386(3) 0.064(2) Uani 1 1 d . U . . .
C22_2 C 0.3260(3) 0.6114(3) 0.6926(3) 0.067(2) Uani 1 1 d . U . . .
C23_2 C 0.2819(4) 0.5874(3) 0.6673(3) 0.073(2) Uani 1 1 d . U . . .
H23_2 H 0.267536 0.563127 0.680599 0.087 Uiso 1 1 calc R U . . .
C24_2 C 0.2584(4) 0.5983(3) 0.6230(3) 0.072(2) Uani 1 1 d . U . . .
H24_2 H 0.228597 0.580980 0.606472 0.087 Uiso 1 1 calc R U . . .
C25_2 C 0.2775(3) 0.6339(3) 0.6025(2) 0.061(2) Uani 1 1 d . U . . .
C26_2 C 0.3201(3) 0.6590(3) 0.6278(3) 0.066(2) Uani 1 1 d . U . . .
H26_2 H 0.332785 0.684378 0.614460 0.080 Uiso 1 1 calc R U . . .
C27_2 C 0.3450(3) 0.6486(3) 0.6714(3) 0.063(2) Uani 1 1 d . U . . .
H27_2 H 0.374763 0.666136 0.687513 0.076 Uiso 1 1 calc R U . . .
C28_2 C 0.2509(3) 0.6455(2) 0.55559(13) 0.066(2) Uani 1 1 d DG U . . .
C29_2 C 0.2792(2) 0.6633(3) 0.5295(2) 0.069(4) Uani 0.535(8) 1 d DG U P A 1
H29_2 H 0.315168 0.669838 0.542287 0.083 Uiso 0.535(8) 1 calc R U P A 1
C30_2 C 0.2550(2) 0.6714(3) 0.48479(18) 0.061(3) Uani 0.535(8) 1 d DG U P A 1
H30_2 H 0.274378 0.683584 0.466980 0.073 Uiso 0.535(8) 1 calc R U P A 1
N3_2 N 0.2025(2) 0.66182(17) 0.46612(12) 0.0496(14) Uani 1 1 d DG U . A .
C31_2 C 0.1741(2) 0.6440(3) 0.49219(19) 0.064(4) Uani 0.535(8) 1 d DG U P A 1
H31_2 H 0.138205 0.637473 0.479427 0.077 Uiso 0.535(8) 1 calc R U P A 1
C32_2 C 0.1984(3) 0.6359(3) 0.53692(18) 0.076(4) Uani 0.535(8) 1 d DG U P A 1
H32_2 H 0.178995 0.623726 0.554734 0.091 Uiso 0.535(8) 1 calc R U P A 1
N1_2 N 0.3345(3) 0.5687(3) 0.7627(2) 0.070(2) Uani 1 1 d . U . . .
H1_2 H 0.306306 0.551311 0.752617 0.083 Uiso 1 1 calc R U . . .
N2_2 N 0.3940(3) 0.6240(3) 0.7631(2) 0.0646(18) Uani 1 1 d . U . . .
O2_2 O 0.62343(18) 0.77798(16) 0.89001(16) 0.0490(11) Uani 1 1 d . U . . .
O3_2 O 0.20117(19) 0.37508(17) 0.81171(16) 0.0512(12) Uani 1 1 d . U . . .
O4_2 O 0.21437(19) 0.39009(17) 0.88421(16) 0.0505(12) Uani 1 1 d . U . . .
C29A_2 C 0.2486(7) 0.6903(4) 0.5377(3) 0.064(4) Uani 0.465(8) 1 d D U P A 2
H29A_2 H 0.265178 0.715866 0.556198 0.077 Uiso 0.465(8) 1 calc R U P A 2
C31A_2 C 0.2100(8) 0.6160(3) 0.4824(3) 0.070(4) Uani 0.465(8) 1 d D U P A 2
H31A_2 H 0.199805 0.589988 0.462585 0.085 Uiso 0.465(8) 1 calc R U P A 2
C30A_2 C 0.2227(7) 0.6991(4) 0.4934(3) 0.059(4) Uani 0.465(8) 1 d D U P A 2
H30A_2 H 0.219155 0.730584 0.482265 0.071 Uiso 0.465(8) 1 calc R U P A 2
C32A_2 C 0.2322(8) 0.6073(4) 0.5274(3) 0.074(4) Uani 0.465(8) 1 d D U P A 2
H32A_2 H 0.234469 0.575910 0.538674 0.089 Uiso 0.465(8) 1 calc R U P A 2
C1_3 C 0.2064(6) 0.5293(7) 0.7555(7) 0.173(5) Uani 1 1 d . U . . .
H1_3 H 0.215996 0.554954 0.775723 0.208 Uiso 1 1 calc R U . . .
O1_3 O 0.2325(3) 0.5310(4) 0.7345(3) 0.147(4) Uani 1 1 d . U . . .
N1_3 N 0.1741(4) 0.5105(5) 0.7630(5) 0.163(5) Uani 1 1 d D U . . .
C2_3 C 0.1543(7) 0.5221(7) 0.8008(7) 0.205(7) Uani 1 1 d D U . . .
H2A_3 H 0.135523 0.552310 0.794985 0.308 Uiso 1 1 calc R U . . .
H2B_3 H 0.183512 0.524576 0.828073 0.308 Uiso 1 1 calc R U . . .
H2C_3 H 0.130788 0.496882 0.803926 0.308 Uiso 1 1 calc R U . . .
C3_3 C 0.1484(6) 0.4676(6) 0.7389(6) 0.181(6) Uani 1 1 d D U . . .
H3A_3 H 0.110757 0.472383 0.728691 0.272 Uiso 1 1 calc R U . . .
H3B_3 H 0.156928 0.440114 0.758644 0.272 Uiso 1 1 calc R U . . .
H3C_3 H 0.160569 0.462099 0.713415 0.272 Uiso 1 1 calc R U . . .


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 N1_1 2.001(6) . ?
Zn1 O2_1 2.031(5) 8_566 ?
Zn1 O1_2 2.031(5) . ?
Zn1 O3_2 2.038(5) 3 ?
Zn1 O3_1 2.039(5) 6_576 ?
Zn1 Zn2 2.9295(14) 8_566 ?
Zn2 O2_2 2.035(4) 8_465 ?
Zn2 O1_1 2.037(5) . ?
Zn2 N3_2 2.042(4) . ?
Zn2 O4_1 2.050(5) 3_445 ?
Zn2 O4_2 2.076(5) 6_565 ?
N2_1 C21_1 1.374(10) . ?
N2_1 C10_1 1.377(10) . ?
N3_1 C21_1 1.327(10) . ?
N3_1 C9_1 1.398(10) . ?
C1_1 O1_1 1.236(8) . ?
C1_1 O2_1 1.275(8) . ?
C1_1 C2_1 1.498(9) . ?
C2_1 C7_1 1.372(10) . ?
C2_1 C3_1 1.406(10) . ?
C3_1 C4_1 1.376(11) . ?
C4_1 C5_1 1.357(10) . ?
C5_1 C6_1 1.444(10) . ?
C5_1 C8_1 1.522(10) . ?
C6_1 C7_1 1.387(10) . ?
C8_1 C13_1 1.385(10) . ?
C8_1 C9_1 1.403(10) . ?
C9_1 C10_1 1.433(11) . ?
C10_1 C11_1 1.411(11) . ?
C11_1 C12_1 1.370(11) . ?
C11_1 C14_1 1.450(10) . ?
C12_1 C13_1 1.365(10) . ?
C14_1 C15_1 1.388(11) . ?
C14_1 C19_1 1.408(11) . ?
C15_1 C16_1 1.454(10) . ?
C16_1 C17_1 1.382(10) . ?
C17_1 C18_1 1.388(10) . ?
C17_1 C20_1 1.505(10) . ?
C18_1 C19_1 1.376(10) . ?
C20_1 O3_1 1.246(8) . ?
C20_1 O4_1 1.253(8) . ?
C21_1 C22_1 1.462(12) . ?
C22_1 C27_1 1.362(14) . ?
C22_1 C23_1 1.366(13) . ?
C23_1 C24_1 1.407(13) . ?
C24_1 C25_1 1.360(13) . ?
C25_1 C26_1 1.399(14) . ?
C25_1 C28_1 1.448(12) . ?
C26_1 C27_1 1.436(13) . ?
C28_1 C29_1 1.328(12) . ?
C28_1 C32_1 1.438(12) . ?
C29_1 C30_1 1.385(12) . ?
C30_1 N1_1 1.356(10) . ?
C31_1 N1_1 1.341(10) . ?
C31_1 C32_1 1.390(12) . ?
O1_2 C1_2 1.243(8) . ?
C1_2 O2_2 1.263(8) . ?
C1_2 C2_2 1.501(9) . ?
C2_2 C3_2 1.357(10) . ?
C2_2 C7_2 1.415(11) . ?
C3_2 C4_2 1.381(11) . ?
C4_2 C5_2 1.304(11) . ?
C5_2 C6_2 1.395(11) . ?
C5_2 C8_2 1.504(10) . ?
C6_2 C7_2 1.359(11) . ?
C8_2 C9_2 1.349(12) . ?
C8_2 C13_2 1.408(10) . ?
C9_2 C10_2 1.389(12) . ?
C10_2 C11_2 1.413(11) . ?
C11_2 C12_2 1.388(11) . ?
C11_2 C14_2 1.429(11) . ?
C12_2 N1_2 1.360(10) . ?
C12_2 C13_2 1.452(10) . ?
C13_2 N2_2 1.400(9) . ?
C14_2 C15_2 1.345(12) . ?
C14_2 C19_2 1.372(12) . ?
C15_2 C16_2 1.421(12) . ?
C16_2 C17_2 1.386(10) . ?
C17_2 C18_2 1.324(11) . ?
C17_2 C20_2 1.497(10) . ?
C18_2 C19_2 1.434(11) . ?
C20_2 O3_2 1.263(8) . ?
C20_2 O4_2 1.274(8) . ?
C21_2 N2_2 1.329(9) . ?
C21_2 N1_2 1.376(9) . ?
C21_2 C22_2 1.440(11) . ?
C22_2 C23_2 1.393(11) . ?
C22_2 C27_2 1.425(11) . ?
C23_2 C24_2 1.390(11) . ?
C24_2 C25_2 1.383(11) . ?
C25_2 C26_2 1.380(11) . ?
C25_2 C28_2 1.480(8) . ?
C26_2 C27_2 1.376(11) . ?
C28_2 C29A_2 1.379(8) . ?
C28_2 C29_2 1.3900 . ?
C28_2 C32_2 1.3900 . ?
C28_2 C32A_2 1.392(8) . ?
C29_2 C30_2 1.3900 . ?
C30_2 N3_2 1.3900 . ?
N3_2 C30A_2 1.365(8) . ?
N3_2 C31A_2 1.384(8) . ?
N3_2 C31_2 1.3900 . ?
C31_2 C32_2 1.3900 . ?
C29A_2 C30A_2 1.388(9) . ?
C31A_2 C32A_2 1.393(9) . ?
C1_3 N1_3 1.112(17) . ?
C1_3 O1_3 1.116(18) . ?
N1_3 C3_3 1.485(16) . ?
N1_3 C2_3 1.500(16) . ?

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
N1_1 Zn1 O2_1 103.3(2) . 8_566 ?
N1_1 Zn1 O1_2 101.4(2) . . ?
O2_1 Zn1 O1_2 89.1(2) 8_566 . ?
N1_1 Zn1 O3_2 99.8(2) . 3 ?
O2_1 Zn1 O3_2 86.1(2) 8_566 3 ?
O1_2 Zn1 O3_2 158.8(2) . 3 ?
N1_1 Zn1 O3_1 97.3(2) . 6_576 ?
O2_1 Zn1 O3_1 159.3(2) 8_566 6_576 ?
O1_2 Zn1 O3_1 88.4(2) . 6_576 ?
O3_2 Zn1 O3_1 88.9(2) 3 6_576 ?
N1_1 Zn1 Zn2 175.20(19) . 8_566 ?
O2_1 Zn1 Zn2 81.32(14) 8_566 8_566 ?
O1_2 Zn1 Zn2 77.28(14) . 8_566 ?
O3_2 Zn1 Zn2 81.54(14) 3 8_566 ?
O3_1 Zn1 Zn2 78.07(14) 6_576 8_566 ?
O2_2 Zn2 O1_1 88.5(2) 8_465 . ?
O2_2 Zn2 N3_2 102.5(2) 8_465 . ?
O1_1 Zn2 N3_2 100.7(2) . . ?
O2_2 Zn2 O4_1 89.6(2) 8_465 3_445 ?
O1_1 Zn2 O4_1 158.7(2) . 3_445 ?
N3_2 Zn2 O4_1 100.4(2) . 3_445 ?
O2_2 Zn2 O4_2 159.99(19) 8_465 6_565 ?
O1_1 Zn2 O4_2 87.6(2) . 6_565 ?
N3_2 Zn2 O4_2 97.5(2) . 6_565 ?
O4_1 Zn2 O4_2 86.9(2) 3_445 6_565 ?
O2_2 Zn2 Zn1 81.94(14) 8_465 8_465 ?
O1_1 Zn2 Zn1 78.17(14) . 8_465 ?
N3_2 Zn2 Zn1 175.43(17) . 8_465 ?
O4_1 Zn2 Zn1 80.57(13) 3_445 8_465 ?
O4_2 Zn2 Zn1 78.05(13) 6_565 8_465 ?
C21_1 N2_1 C10_1 108.5(7) . . ?
C21_1 N3_1 C9_1 105.0(7) . . ?
O1_1 C1_1 O2_1 127.1(7) . . ?
O1_1 C1_1 C2_1 117.6(6) . . ?
O2_1 C1_1 C2_1 115.3(6) . . ?
C7_1 C2_1 C3_1 118.1(6) . . ?
C7_1 C2_1 C1_1 122.4(6) . . ?
C3_1 C2_1 C1_1 119.5(6) . . ?
C4_1 C3_1 C2_1 119.8(7) . . ?
C5_1 C4_1 C3_1 121.8(7) . . ?
C4_1 C5_1 C6_1 119.9(7) . . ?
C4_1 C5_1 C8_1 121.5(7) . . ?
C6_1 C5_1 C8_1 118.2(6) . . ?
C7_1 C6_1 C5_1 116.3(7) . . ?
C2_1 C7_1 C6_1 123.8(7) . . ?
C13_1 C8_1 C9_1 114.3(7) . . ?
C13_1 C8_1 C5_1 122.7(7) . . ?
C9_1 C8_1 C5_1 122.7(7) . . ?
N3_1 C9_1 C8_1 129.1(7) . . ?
N3_1 C9_1 C10_1 110.0(7) . . ?
C8_1 C9_1 C10_1 120.6(7) . . ?
N2_1 C10_1 C11_1 133.2(8) . . ?
N2_1 C10_1 C9_1 104.0(7) . . ?
C11_1 C10_1 C9_1 122.8(7) . . ?
C12_1 C11_1 C10_1 112.8(7) . . ?
C12_1 C11_1 C14_1 123.5(7) . . ?
C10_1 C11_1 C14_1 123.6(7) . . ?
C13_1 C12_1 C11_1 124.5(7) . . ?
C12_1 C13_1 C8_1 123.7(7) . . ?
C15_1 C14_1 C19_1 120.2(7) . . ?
C15_1 C14_1 C11_1 118.9(8) . . ?
C19_1 C14_1 C11_1 120.8(7) . . ?
C14_1 C15_1 C16_1 115.9(7) . . ?
C17_1 C16_1 C15_1 123.3(7) . . ?
C16_1 C17_1 C18_1 118.3(6) . . ?
C16_1 C17_1 C20_1 120.7(6) . . ?
C18_1 C17_1 C20_1 121.0(6) . . ?
C19_1 C18_1 C17_1 120.1(7) . . ?
C18_1 C19_1 C14_1 122.0(8) . . ?
O3_1 C20_1 O4_1 125.7(7) . . ?
O3_1 C20_1 C17_1 117.6(6) . . ?
O4_1 C20_1 C17_1 116.7(6) . . ?
N3_1 C21_1 N2_1 112.4(7) . . ?
N3_1 C21_1 C22_1 124.1(8) . . ?
N2_1 C21_1 C22_1 123.4(8) . . ?
C27_1 C22_1 C23_1 120.2(9) . . ?
C27_1 C22_1 C21_1 122.6(8) . . ?
C23_1 C22_1 C21_1 117.2(9) . . ?
C22_1 C23_1 C24_1 120.1(9) . . ?
C25_1 C24_1 C23_1 122.6(9) . . ?
C24_1 C25_1 C26_1 116.0(9) . . ?
C24_1 C25_1 C28_1 123.0(8) . . ?
C26_1 C25_1 C28_1 120.0(8) . . ?
C25_1 C26_1 C27_1 121.8(10) . . ?
C22_1 C27_1 C26_1 118.5(10) . . ?
C29_1 C28_1 C32_1 116.3(8) . . ?
C29_1 C28_1 C25_1 125.0(9) . . ?
C32_1 C28_1 C25_1 118.7(8) . . ?
C28_1 C29_1 C30_1 121.9(9) . . ?
N1_1 C30_1 C29_1 123.6(9) . . ?
N1_1 C31_1 C32_1 124.3(8) . . ?
C31_1 C32_1 C28_1 118.5(9) . . ?
C31_1 N1_1 C30_1 114.9(7) . . ?
C31_1 N1_1 Zn1 122.3(6) . . ?
C30_1 N1_1 Zn1 121.4(5) . . ?
C1_1 O1_1 Zn2 127.5(5) . . ?
C1_1 O2_1 Zn1 122.4(4) . 8_465 ?
C20_1 O3_1 Zn1 128.0(5) . 6_575 ?
C20_1 O4_1 Zn2 123.3(5) . 3 ?
C1_2 O1_2 Zn1 127.7(4) . . ?
O1_2 C1_2 O2_2 127.4(6) . . ?
O1_2 C1_2 C2_2 116.4(6) . . ?
O2_2 C1_2 C2_2 116.2(6) . . ?
C3_2 C2_2 C7_2 118.2(7) . . ?
C3_2 C2_2 C1_2 122.1(6) . . ?
C7_2 C2_2 C1_2 119.6(6) . . ?
C2_2 C3_2 C4_2 116.6(7) . . ?
C5_2 C4_2 C3_2 128.2(7) . . ?
C4_2 C5_2 C6_2 115.0(7) . . ?
C4_2 C5_2 C8_2 124.1(7) . . ?
C6_2 C5_2 C8_2 120.8(7) . . ?
C7_2 C6_2 C5_2 121.0(8) . . ?
C6_2 C7_2 C2_2 120.8(8) . . ?
C9_2 C8_2 C13_2 114.4(7) . . ?
C9_2 C8_2 C5_2 122.5(7) . . ?
C13_2 C8_2 C5_2 122.8(7) . . ?
C8_2 C9_2 C10_2 125.8(8) . . ?
C9_2 C10_2 C11_2 121.5(8) . . ?
C12_2 C11_2 C10_2 115.0(8) . . ?
C12_2 C11_2 C14_2 124.4(7) . . ?
C10_2 C11_2 C14_2 120.7(8) . . ?
N1_2 C12_2 C11_2 134.0(7) . . ?
N1_2 C12_2 C13_2 104.1(7) . . ?
C11_2 C12_2 C13_2 121.7(7) . . ?
N2_2 C13_2 C8_2 129.3(7) . . ?
N2_2 C13_2 C12_2 109.1(6) . . ?
C8_2 C13_2 C12_2 121.6(7) . . ?
C15_2 C14_2 C19_2 117.9(8) . . ?
C15_2 C14_2 C11_2 121.0(8) . . ?
C19_2 C14_2 C11_2 121.0(8) . . ?
C14_2 C15_2 C16_2 122.4(8) . . ?
C17_2 C16_2 C15_2 119.3(8) . . ?
C18_2 C17_2 C16_2 118.1(8) . . ?
C18_2 C17_2 C20_2 122.0(7) . . ?
C16_2 C17_2 C20_2 119.9(7) . . ?
C17_2 C18_2 C19_2 122.5(8) . . ?
C14_2 C19_2 C18_2 119.4(8) . . ?
O3_2 C20_2 O4_2 126.5(7) . . ?
O3_2 C20_2 C17_2 116.1(6) . . ?
O4_2 C20_2 C17_2 117.4(7) . . ?
N2_2 C21_2 N1_2 111.9(7) . . ?
N2_2 C21_2 C22_2 124.1(7) . . ?
N1_2 C21_2 C22_2 124.0(7) . . ?
C23_2 C22_2 C27_2 117.2(7) . . ?
C23_2 C22_2 C21_2 123.3(7) . . ?
C27_2 C22_2 C21_2 119.5(7) . . ?
C24_2 C23_2 C22_2 121.2(8) . . ?
C25_2 C24_2 C23_2 121.3(8) . . ?
C26_2 C25_2 C24_2 117.8(7) . . ?
C26_2 C25_2 C28_2 122.1(7) . . ?
C24_2 C25_2 C28_2 120.1(7) . . ?
C27_2 C26_2 C25_2 122.5(8) . . ?
C26_2 C27_2 C22_2 120.0(8) . . ?
C29_2 C28_2 C32_2 120.0 . . ?
C29A_2 C28_2 C32A_2 118.8(6) . . ?
C29A_2 C28_2 C25_2 124.4(7) . . ?
C29_2 C28_2 C25_2 119.9(6) . . ?
C32_2 C28_2 C25_2 120.0(6) . . ?
C32A_2 C28_2 C25_2 116.5(7) . . ?
C28_2 C29_2 C30_2 120.0 . . ?
N3_2 C30_2 C29_2 120.0 . . ?
C30A_2 N3_2 C31A_2 119.8(6) . . ?
C30_2 N3_2 C31_2 120.0 . . ?
C30A_2 N3_2 Zn2 124.7(5) . . ?
C31A_2 N3_2 Zn2 114.4(5) . . ?
C30_2 N3_2 Zn2 116.7(3) . . ?
C31_2 N3_2 Zn2 122.8(3) . . ?
C32_2 C31_2 N3_2 120.0 . . ?
C31_2 C32_2 C28_2 120.0 . . ?
C12_2 N1_2 C21_2 109.3(7) . . ?
C21_2 N2_2 C13_2 105.5(6) . . ?
C1_2 O2_2 Zn2 121.6(4) . 8_566 ?
C20_2 O3_2 Zn1 123.3(5) . 3_445 ?
C20_2 O4_2 Zn2 125.5(5) . 6_566 ?
C28_2 C29A_2 C30A_2 121.8(9) . . ?
N3_2 C31A_2 C32A_2 121.0(9) . . ?
N3_2 C30A_2 C29A_2 119.1(9) . . ?
C28_2 C32A_2 C31A_2 118.9(9) . . ?
N1_3 C1_3 O1_3 147(3) . . ?
C1_3 N1_3 C3_3 123(2) . . ?
C1_3 N1_3 C2_3 125(2) . . ?
C3_3 N1_3 C2_3 111.3(13) . . ?

