# Supplementary Information (SI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 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_1
_database_code_depnum_ccdc_archive 'CCDC 2362803'
loop_
_audit_author_name
_audit_author_address
'Dong Liu'
;Huaiyin Normal University
China
;
_audit_update_record             
;
2024-06-14 deposited with the CCDC.	2024-10-28 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/2
_shelx_SHELXL_version_number     2019/2
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C20 H15 Cl N2 O5 Zn, H2 O'
_chemical_formula_sum            'C20 H17 Cl N2 O6 Zn'
_chemical_formula_weight         482.20

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'
Cl Cl 0.1484 0.1585 '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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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'

_cell_length_a                   9.2668(19)
_cell_length_b                   10.219(2)
_cell_length_c                   10.725(2)
_cell_angle_alpha                83.28(3)
_cell_angle_beta                 80.22(3)
_cell_angle_gamma                81.60(3)
_cell_volume                     985.7(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    223(2)
_cell_measurement_reflns_used    18653
_cell_measurement_theta_min      2.825
_cell_measurement_theta_max      27.520

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.625
_exptl_crystal_F_000             492
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.140
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    1.423
_shelx_estimated_absorpt_T_min   0.826
_shelx_estimated_absorpt_T_max   0.871
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.821
_exptl_absorpt_correction_T_max  0.905
_exptl_absorpt_process_details   'Sadabs, (Sheldrick 2001)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      223(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            18653
_diffrn_reflns_av_unetI/netI     0.0235
_diffrn_reflns_av_R_equivalents  0.0265
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         2.825
_diffrn_reflns_theta_max         27.520
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             4498
_reflns_number_gt                3959
_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 SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_molecular_graphics    CRYSTALMAKER
_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)+(0.0356P)²+0.6993P] 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         4498
_refine_ls_number_parameters     281
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0390
_refine_ls_R_factor_gt           0.0320
_refine_ls_wR_factor_ref         0.0804
_refine_ls_wR_factor_gt          0.0767
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_restrained_S_all      1.061
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn -0.03907(2) 0.52654(2) 0.70859(2) 0.02817(8) Uani 1 1 d . . . . .
Cl1 Cl -0.37260(8) 1.11158(6) 0.36667(6) 0.05206(18) Uani 1 1 d . . . . .
N1 N 0.18444(18) 0.49597(15) 0.68517(16) 0.0267(3) Uani 1 1 d . . . . .
N2 N 0.6657(2) 0.69048(19) 0.99009(17) 0.0360(4) Uani 1 1 d . . . . .
O1 O -0.13548(17) 0.69535(13) 0.63713(15) 0.0344(3) Uani 1 1 d . . . . .
O2 O -0.01837(19) 0.76890(14) 0.77259(16) 0.0401(4) Uani 1 1 d . . . . .
O3 O -0.0012(3) 1.25161(18) 0.7604(3) 0.0788(8) Uani 1 1 d . . . . .
O4 O -0.11500(17) 1.39260(13) 0.62767(16) 0.0389(4) Uani 1 1 d . . . . .
O5 O -0.1228(2) 0.50014(17) 0.89287(16) 0.0480(4) Uani 1 1 d . . . . .
H1W H -0.195187 0.556505 0.919312 0.072 Uiso 1 1 d R U . . .
H2W H -0.140787 0.421285 0.917942 0.072 Uiso 1 1 d R U . . .
O6 O 0.0998(3) 0.7719(4) 0.9908(3) 0.0559(11) Uani 0.643(6) 1 d . . P A 1
H3W H 0.058748 0.795944 0.925200 0.084 Uiso 0.643(6) 1 d R U P A 1
H4W H 0.048348 0.800524 1.057849 0.084 Uiso 0.643(6) 1 d R U P A 1
O6' O 0.0741(10) 0.9111(10) 0.9603(7) 0.103(4) Uani 0.357(6) 1 d . . P A 2
H3W' H -0.016844 0.930483 0.953696 0.154 Uiso 0.357(6) 1 d R U P A 2
H4W' H 0.156456 0.940043 0.934206 0.154 Uiso 0.357(6) 1 d R U P A 2
C1 C 0.2578(2) 0.4082(2) 0.6047(2) 0.0342(4) Uani 1 1 d . . . . .
H1 H 0.204682 0.369493 0.554633 0.041 Uiso 1 1 calc R U . . .
C2 C 0.4077(3) 0.3738(2) 0.5938(2) 0.0433(5) Uani 1 1 d . . . . .
H2 H 0.456459 0.312136 0.537071 0.052 Uiso 1 1 calc R U . . .
C3 C 0.4865(3) 0.4306(2) 0.6670(2) 0.0411(5) Uani 1 1 d . . . . .
H3 H 0.589186 0.407039 0.660867 0.049 Uiso 1 1 calc R U . . .
C4 C 0.4137(2) 0.5225(2) 0.7496(2) 0.0298(4) Uani 1 1 d . . . . .
C5 C 0.2614(2) 0.55164(19) 0.75505(19) 0.0275(4) Uani 1 1 d . . . . .
H5 H 0.210027 0.613457 0.810526 0.033 Uiso 1 1 calc R U . . .
C6 C 0.4969(2) 0.5829(2) 0.8279(2) 0.0359(5) Uani 1 1 d . . . . .
H6 H 0.599154 0.555642 0.819671 0.043 Uiso 1 1 calc R U . . .
C7 C 0.4412(2) 0.6713(2) 0.9083(2) 0.0362(5) Uani 1 1 d . . . . .
H7 H 0.339256 0.699619 0.914178 0.043 Uiso 1 1 calc R U . . .
C8 C 0.5205(2) 0.7311(2) 0.9902(2) 0.0340(4) Uani 1 1 d . . . . .
C9 C 0.4442(3) 0.8274(3) 1.0662(2) 0.0478(6) Uani 1 1 d . . . . .
H9 H 0.342490 0.852696 1.066283 0.057 Uiso 1 1 calc R U . . .
C10 C 0.5182(3) 0.8859(3) 1.1420(3) 0.0563(7) Uani 1 1 d . . . . .
H10 H 0.467863 0.951755 1.193506 0.068 Uiso 1 1 calc R U . . .
C11 C 0.6663(3) 0.8462(3) 1.1406(3) 0.0533(7) Uani 1 1 d . . . . .
H11 H 0.719791 0.884771 1.190451 0.064 Uiso 1 1 calc R U . . .
C12 C 0.7348(3) 0.7485(3) 1.0644(2) 0.0457(6) Uani 1 1 d . . . . .
H12 H 0.836025 0.720874 1.064651 0.055 Uiso 1 1 calc R U . . .
C13 C -0.1453(2) 0.92863(17) 0.63617(18) 0.0238(4) Uani 1 1 d . . . . .
C14 C -0.2310(2) 0.95203(18) 0.53951(19) 0.0279(4) Uani 1 1 d . . . . .
H14 H -0.264006 0.881068 0.508726 0.034 Uiso 1 1 calc R U . . .
C15 C -0.2670(2) 1.08113(19) 0.48927(19) 0.0281(4) Uani 1 1 d . . . . .
C16 C -0.2195(2) 1.18756(18) 0.53190(19) 0.0268(4) Uani 1 1 d . . . . .
H16 H -0.243852 1.274562 0.495533 0.032 Uiso 1 1 calc R U . . .
C17 C -0.1351(2) 1.16341(18) 0.6297(2) 0.0271(4) Uani 1 1 d . . . . .
C18 C -0.0984(2) 1.03428(18) 0.68127(19) 0.0269(4) Uani 1 1 d . . . . .
H18 H -0.041263 1.018348 0.747319 0.032 Uiso 1 1 calc R U . . .
C19 C -0.0961(2) 0.78910(17) 0.68769(18) 0.0259(4) Uani 1 1 d . . . . .
C20 C -0.0802(3) 1.27591(19) 0.6780(3) 0.0405(5) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 O1 1.9581(15) . ?
Zn1 O4 1.9719(15) 1_545 ?
Zn1 O5 1.9993(18) . ?
Zn1 N1 2.0256(17) . ?
Cl1 C15 1.742(2) . ?
N1 C5 1.339(2) . ?
N1 C1 1.347(3) . ?
N2 C12 1.338(3) . ?
N2 C8 1.349(3) . ?
O1 C19 1.279(2) . ?
O2 C19 1.235(2) . ?
O3 C20 1.222(3) . ?
O4 C20 1.270(3) . ?
O5 H1W 0.8500 . ?
O5 H2W 0.8500 . ?
O6 H3W 0.8500 . ?
O6 H4W 0.8500 . ?
O6' H3W' 0.8500 . ?
O6' H4W' 0.8501 . ?
C1 C2 1.371(3) . ?
C1 H1 0.9400 . ?
C2 C3 1.383(3) . ?
C2 H2 0.9400 . ?
C3 C4 1.388(3) . ?
C3 H3 0.9400 . ?
C4 C5 1.392(3) . ?
C4 C6 1.469(3) . ?
C5 H5 0.9400 . ?
C6 C7 1.313(3) . ?
C6 H6 0.9400 . ?
C7 C8 1.470(3) . ?
C7 H7 0.9400 . ?
C8 C9 1.386(3) . ?
C9 C10 1.383(3) . ?
C9 H9 0.9400 . ?
C10 C11 1.371(4) . ?
C10 H10 0.9400 . ?
C11 C12 1.378(4) . ?
C11 H11 0.9400 . ?
C12 H12 0.9400 . ?
C13 C18 1.385(2) . ?
C13 C14 1.389(3) . ?
C13 C19 1.503(2) . ?
C14 C15 1.381(3) . ?
C14 H14 0.9400 . ?
C15 C16 1.382(3) . ?
C16 C17 1.391(3) . ?
C16 H16 0.9400 . ?
C17 C18 1.387(3) . ?
C17 C20 1.499(3) . ?
C18 H18 0.9400 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Zn1 O4 103.40(6) . 1_545 ?
O1 Zn1 O5 108.20(8) . . ?
O4 Zn1 O5 105.11(8) 1_545 . ?
O1 Zn1 N1 118.43(7) . . ?
O4 Zn1 N1 110.48(7) 1_545 . ?
O5 Zn1 N1 110.26(8) . . ?
C5 N1 C1 118.57(17) . . ?
C5 N1 Zn1 122.06(14) . . ?
C1 N1 Zn1 119.12(13) . . ?
C12 N2 C8 117.6(2) . . ?
C19 O1 Zn1 107.94(12) . . ?
C20 O4 Zn1 111.48(14) . 1_565 ?
Zn1 O5 H1W 116.1 . . ?
Zn1 O5 H2W 113.9 . . ?
H1W O5 H2W 111.0 . . ?
H3W O6 H4W 112.7 . . ?
H3W' O6' H4W' 140.4 . . ?
N1 C1 C2 121.87(19) . . ?
N1 C1 H1 119.1 . . ?
C2 C1 H1 119.1 . . ?
C1 C2 C3 119.3(2) . . ?
C1 C2 H2 120.3 . . ?
C3 C2 H2 120.3 . . ?
C2 C3 C4 119.9(2) . . ?
C2 C3 H3 120.0 . . ?
C4 C3 H3 120.0 . . ?
C3 C4 C5 117.03(18) . . ?
C3 C4 C6 120.15(19) . . ?
C5 C4 C6 122.81(19) . . ?
N1 C5 C4 123.25(18) . . ?
N1 C5 H5 118.4 . . ?
C4 C5 H5 118.4 . . ?
C7 C6 C4 125.9(2) . . ?
C7 C6 H6 117.1 . . ?
C4 C6 H6 117.1 . . ?
C6 C7 C8 127.2(2) . . ?
C6 C7 H7 116.4 . . ?
C8 C7 H7 116.4 . . ?
N2 C8 C9 121.5(2) . . ?
N2 C8 C7 119.2(2) . . ?
C9 C8 C7 119.2(2) . . ?
C10 C9 C8 119.7(2) . . ?
C10 C9 H9 120.1 . . ?
C8 C9 H9 120.1 . . ?
C11 C10 C9 118.8(3) . . ?
C11 C10 H10 120.6 . . ?
C9 C10 H10 120.6 . . ?
C10 C11 C12 118.4(2) . . ?
C10 C11 H11 120.8 . . ?
C12 C11 H11 120.8 . . ?
N2 C12 C11 123.9(2) . . ?
N2 C12 H12 118.0 . . ?
C11 C12 H12 118.0 . . ?
C18 C13 C14 119.85(17) . . ?
C18 C13 C19 119.51(17) . . ?
C14 C13 C19 120.56(16) . . ?
C15 C14 C13 119.02(17) . . ?
C15 C14 H14 120.5 . . ?
C13 C14 H14 120.5 . . ?
C14 C15 C16 121.92(18) . . ?
C14 C15 Cl1 119.45(15) . . ?
C16 C15 Cl1 118.62(15) . . ?
C15 C16 C17 118.70(17) . . ?
C15 C16 H16 120.6 . . ?
C17 C16 H16 120.6 . . ?
C18 C17 C16 119.99(17) . . ?
C18 C17 C20 119.56(18) . . ?
C16 C17 C20 120.43(17) . . ?
C13 C18 C17 120.51(18) . . ?
C13 C18 H18 119.7 . . ?
C17 C18 H18 119.7 . . ?
O2 C19 O1 123.00(17) . . ?
O2 C19 C13 120.25(17) . . ?
O1 C19 C13 116.73(17) . . ?
O3 C20 O4 123.04(19) . . ?
O3 C20 C17 119.19(19) . . ?
O4 C20 C17 117.73(19) . . ?

_refine_diff_density_max         1.005
_refine_diff_density_min         -0.729
_refine_diff_density_rms         0.065


####################################################################### 
# 
# 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 2362804'
loop_
_audit_author_name
_audit_author_address
'Dong Liu'
;Huaiyin Normal University
China
;
_audit_update_record             
;
2024-06-14 deposited with the CCDC.	2024-10-28 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/2
_shelx_SHELXL_version_number     2019/2
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C20 H15 Cl N2 O5 Zn, H2 O'
_chemical_formula_sum            'C20 H17 Cl N2 O6 Zn'
_chemical_formula_weight         482.20

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'
Cl Cl 0.1484 0.1585 '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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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'

_cell_length_a                   9.2848(19)
_cell_length_b                   10.212(2)
_cell_length_c                   10.517(2)
_cell_angle_alpha                85.51(3)
_cell_angle_beta                 85.48(3)
_cell_angle_gamma                79.32(3)
_cell_volume                     974.8(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    223(2)
_cell_measurement_reflns_used    18263
_cell_measurement_theta_min      2.868
_cell_measurement_theta_max      27.522

_exptl_crystal_description       Block
_exptl_crystal_colour            Colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.643
_exptl_crystal_F_000             492
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.070
_exptl_absorpt_coefficient_mu    1.439
_shelx_estimated_absorpt_T_min   0.846
_shelx_estimated_absorpt_T_max   0.906
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.838
_exptl_absorpt_correction_T_max  0.919
_exptl_absorpt_process_details   'Sadabs, (Sheldrick 2001)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      223(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            18263
_diffrn_reflns_av_unetI/netI     0.0217
_diffrn_reflns_av_R_equivalents  0.0237
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         2.868
_diffrn_reflns_theta_max         27.522
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             4466
_reflns_number_gt                3886
_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 SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_molecular_graphics    CRYSTALMAKER
_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)+(0.0336P)²+0.6412P] 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         4466
_refine_ls_number_parameters     291
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0385
_refine_ls_R_factor_gt           0.0308
_refine_ls_wR_factor_ref         0.0754
_refine_ls_wR_factor_gt          0.0717
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_restrained_S_all      1.034
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.03790(2) -0.04970(2) 0.78228(2) 0.02992(8) Uani 1 1 d . . . . .
Cl1 Cl 0.39042(9) 0.35648(6) 1.14450(7) 0.0628(2) Uani 1 1 d . . . . .
N1 N -0.18413(16) -0.00398(14) 0.79386(14) 0.0243(3) Uani 1 1 d . . . . .
N2 N -0.66386(19) -0.21211(18) 0.49895(17) 0.0357(4) Uani 1 1 d . . . . .
O1 O 0.11055(16) 0.09023(13) 0.86492(15) 0.0372(3) Uani 1 1 d . . . . .
O2 O 0.068(2) 0.2212(7) 0.6805(11) 0.058(4) Uani 0.40(2) 1 d . . P A 1
O2' O -0.0146(11) 0.2361(4) 0.7368(11) 0.054(3) Uani 0.60(2) 1 d . . P A 2
O3 O 0.00931(19) 0.71602(14) 0.73128(16) 0.0465(4) Uani 1 1 d . . . . .
O4 O 0.13831(17) 0.78510(13) 0.87044(15) 0.0407(3) Uani 1 1 d . . . . .
O5 O 0.11089(17) -0.02918(15) 0.59779(14) 0.0401(3) Uani 1 1 d . . . . .
H1W H 0.182620 -0.084623 0.567212 0.060 Uiso 1 1 d R U . . .
H2W H 0.100680 0.055447 0.594332 0.060 Uiso 1 1 d R U . . .
O6 O -0.1008(7) 0.6101(9) 0.5323(5) 0.153(3) Uani 0.632(8) 1 d . . P B 1
H3W H -0.076523 0.673137 0.569180 0.229 Uiso 0.632(8) 1 d R U P B 1
H4W H -0.081583 0.647207 0.459300 0.229 Uiso 0.632(8) 1 d R U P B 1
O6' O -0.1084(6) 0.7483(8) 0.4929(6) 0.072(3) Uani 0.368(8) 1 d . . P B 2
H3W' H -0.144935 0.694949 0.533891 0.108 Uiso 0.368(8) 1 d R U P B 2
H4W' H -0.028875 0.730969 0.446551 0.108 Uiso 0.368(8) 1 d R U P B 2
C1 C -0.2506(2) 0.07200(19) 0.88698(18) 0.0307(4) Uani 1 1 d . . . . .
H1 H -0.192946 0.101208 0.944733 0.037 Uiso 1 1 calc R U . . .
C2 C -0.4004(2) 0.1085(2) 0.90070(19) 0.0407(5) Uani 1 1 d . . . . .
H2 H -0.445207 0.158329 0.969298 0.049 Uiso 1 1 calc R U . . .
C3 C -0.4844(2) 0.0710(2) 0.81200(19) 0.0382(5) Uani 1 1 d . . . . .
H3 H -0.587329 0.094566 0.820707 0.046 Uiso 1 1 calc R U . . .
C4 C -0.41784(19) -0.00151(18) 0.70990(17) 0.0256(4) Uani 1 1 d . . . . .
C5 C -0.26713(19) -0.04030(17) 0.70760(16) 0.0243(3) Uani 1 1 d . . . . .
H5 H -0.220060 -0.094580 0.642903 0.029 Uiso 1 1 calc R U . . .
C6 C -0.51223(19) -0.02053(19) 0.60497(17) 0.0265(4) Uani 1 1 d . . . . .
H6 H -0.603338 -0.049296 0.642670 0.032 Uiso 1 1 calc R U . . .
C7 C -0.44765(19) -0.10636(19) 0.49192(17) 0.0274(4) Uani 1 1 d . . . . .
H7 H -0.339969 -0.134617 0.494685 0.033 Uiso 1 1 calc R U . . .
C8 C -0.5196(2) -0.22077(19) 0.46707(18) 0.0291(4) Uani 1 1 d . . . . .
C9 C -0.4413(3) -0.3239(2) 0.3975(2) 0.0426(5) Uani 1 1 d . . . . .
H9 H -0.339712 -0.329929 0.378592 0.051 Uiso 1 1 calc R U . . .
C10 C -0.5136(3) -0.4173(3) 0.3564(3) 0.0565(7) Uani 1 1 d . . . . .
H10 H -0.462493 -0.486369 0.307227 0.068 Uiso 1 1 calc R U . . .
C11 C -0.6615(3) -0.4083(3) 0.3881(3) 0.0577(7) Uani 1 1 d . . . . .
H11 H -0.713456 -0.470672 0.360937 0.069 Uiso 1 1 calc R U . . .
C12 C -0.7311(3) -0.3064(3) 0.4602(2) 0.0496(6) Uani 1 1 d . . . . .
H12 H -0.831521 -0.302058 0.483903 0.060 Uiso 1 1 calc R U . . .
C13 C 0.1321(2) 0.31719(17) 0.87048(19) 0.0282(4) Uani 1 1 d . . . . .
C14 C 0.2219(2) 0.28992(17) 0.97209(18) 0.0279(4) Uani 1 1 d . . . . .
H14 H 0.247708 0.202119 1.007689 0.033 Uiso 1 1 calc R U . . .
C15 C 0.2728(2) 0.39348(19) 1.02028(19) 0.0327(4) Uani 1 1 d . . . . .
C16 C 0.2332(2) 0.52451(18) 0.9726(2) 0.0335(4) Uani 1 1 d . . . . .
H16 H 0.267846 0.593825 1.007566 0.040 Uiso 1 1 calc R U . . .
C17 C 0.1414(2) 0.55159(17) 0.87211(19) 0.0282(4) Uani 1 1 d . . . . .
C18 C 0.0922(2) 0.44816(18) 0.8208(2) 0.0302(4) Uani 1 1 d . . . . .
H18 H 0.031471 0.466656 0.751829 0.036 Uiso 1 1 calc R U . . .
C19 C 0.0805(3) 0.2063(2) 0.8116(3) 0.0450(6) Uani 1 1 d . . . . .
C20 C 0.0926(2) 0.69260(18) 0.8198(2) 0.0321(4) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 O4 1.9706(16) 1_545 ?
Zn1 O1 1.9740(14) . ?
Zn1 O5 2.0123(16) . ?
Zn1 N1 2.0237(16) . ?
Zn1 O3 2.5575(16) 1_545 ?
Zn1 C20 2.5909(19) 1_545 ?
Zn1 H2W 2.2623 . ?
Cl1 C15 1.742(2) . ?
N1 C1 1.337(2) . ?
N1 C5 1.350(2) . ?
N2 C8 1.343(3) . ?
N2 C12 1.344(3) . ?
O1 C19 1.263(2) . ?
O2 C19 1.388(9) . ?
O2' C19 1.210(4) . ?
O3 C20 1.237(3) . ?
O4 C20 1.273(2) . ?
O5 H1W 0.8500 . ?
O5 H2W 0.8500 . ?
O6 H3W 0.8500 . ?
O6 H4W 0.8500 . ?
O6' H3W' 0.7791 . ?
O6' H4W' 0.8500 . ?
C1 C2 1.371(3) . ?
C1 H1 0.9400 . ?
C2 C3 1.381(3) . ?
C2 H2 0.9400 . ?
C3 C4 1.390(3) . ?
C3 H3 0.9400 . ?
C4 C5 1.381(3) . ?
C4 C6 1.508(2) . ?
C5 H5 0.9400 . ?
C6 C7 1.548(3) . ?
C6 C7 1.591(3) 2_456 ?
C6 H6 0.9900 . ?
C7 C8 1.498(3) . ?
C7 H7 0.9900 . ?
C8 C9 1.388(3) . ?
C9 C10 1.377(3) . ?
C9 H9 0.9400 . ?
C10 C11 1.375(4) . ?
C10 H10 0.9400 . ?
C11 C12 1.369(4) . ?
C11 H11 0.9400 . ?
C12 H12 0.9400 . ?
C13 C14 1.386(3) . ?
C13 C18 1.392(3) . ?
C13 C19 1.501(3) . ?
C14 C15 1.381(3) . ?
C14 H14 0.9400 . ?
C15 C16 1.385(3) . ?
C16 C17 1.389(3) . ?
C16 H16 0.9400 . ?
C17 C18 1.386(3) . ?
C17 C20 1.502(3) . ?
C18 H18 0.9400 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O4 Zn1 O1 102.44(6) 1_545 . ?
O4 Zn1 O5 112.51(7) 1_545 . ?
O1 Zn1 O5 104.33(7) . . ?
O4 Zn1 N1 120.02(7) 1_545 . ?
O1 Zn1 N1 107.40(7) . . ?
O5 Zn1 N1 108.68(7) . . ?
O4 Zn1 O3 56.26(6) 1_545 1_545 ?
O1 Zn1 O3 158.68(6) . 1_545 ?
O5 Zn1 O3 85.37(6) . 1_545 ?
N1 Zn1 O3 86.70(6) . 1_545 ?
O4 Zn1 C20 28.47(6) 1_545 1_545 ?
O1 Zn1 C20 130.91(7) . 1_545 ?
O5 Zn1 C20 100.32(7) . 1_545 ?
N1 Zn1 C20 103.77(7) . 1_545 ?
O3 Zn1 C20 27.81(6) 1_545 1_545 ?
O4 Zn1 H2W 129.9 1_545 . ?
O1 Zn1 H2W 86.3 . . ?
O5 Zn1 H2W 21.9 . . ?
N1 Zn1 H2W 103.1 . . ?
O3 Zn1 H2W 106.4 1_545 . ?
C20 Zn1 H2W 122.1 1_545 . ?
C1 N1 C5 118.72(16) . . ?
C1 N1 Zn1 118.29(12) . . ?
C5 N1 Zn1 122.88(12) . . ?
C8 N2 C12 117.77(19) . . ?
C19 O1 Zn1 115.21(13) . . ?
C20 O3 Zn1 77.60(11) . 1_565 ?
C20 O4 Zn1 103.96(13) . 1_565 ?
Zn1 O5 H1W 120.7 . . ?
Zn1 O5 H2W 95.8 . . ?
H1W O5 H2W 127.9 . . ?
H3W O6 H4W 90.9 . . ?
H3W' O6' H4W' 124.4 . . ?
N1 C1 C2 121.95(17) . . ?
N1 C1 H1 119.0 . . ?
C2 C1 H1 119.0 . . ?
C1 C2 C3 118.86(18) . . ?
C1 C2 H2 120.6 . . ?
C3 C2 H2 120.6 . . ?
C2 C3 C4 120.46(19) . . ?
C2 C3 H3 119.8 . . ?
C4 C3 H3 119.8 . . ?
C5 C4 C3 116.69(17) . . ?
C5 C4 C6 125.01(16) . . ?
C3 C4 C6 118.04(16) . . ?
N1 C5 C4 123.12(16) . . ?
N1 C5 H5 118.4 . . ?
C4 C5 H5 118.4 . . ?
C4 C6 C7 120.98(15) . . ?
C4 C6 C7 114.87(15) . 2_456 ?
C7 C6 C7 90.16(14) . 2_456 ?
C4 C6 H6 109.8 . . ?
C7 C6 H6 109.8 . . ?
C7 C6 H6 109.8 2_456 . ?
C8 C7 C6 118.03(16) . . ?
C8 C7 C6 113.51(14) . 2_456 ?
C6 C7 C6 89.84(14) . 2_456 ?
C8 C7 H7 111.3 . . ?
C6 C7 H7 111.3 . . ?
C6 C7 H7 111.3 2_456 . ?
N2 C8 C9 121.54(18) . . ?
N2 C8 C7 118.50(17) . . ?
C9 C8 C7 119.42(18) . . ?
C10 C9 C8 119.5(2) . . ?
C10 C9 H9 120.3 . . ?
C8 C9 H9 120.3 . . ?
C11 C10 C9 119.2(2) . . ?
C11 C10 H10 120.4 . . ?
C9 C10 H10 120.4 . . ?
C12 C11 C10 118.3(2) . . ?
C12 C11 H11 120.8 . . ?
C10 C11 H11 120.8 . . ?
N2 C12 C11 123.7(2) . . ?
N2 C12 H12 118.2 . . ?
C11 C12 H12 118.2 . . ?
C14 C13 C18 119.71(17) . . ?
C14 C13 C19 120.55(16) . . ?
C18 C13 C19 119.72(18) . . ?
C15 C14 C13 119.11(17) . . ?
C15 C14 H14 120.4 . . ?
C13 C14 H14 120.4 . . ?
C14 C15 C16 121.87(19) . . ?
C14 C15 Cl1 118.44(15) . . ?
C16 C15 Cl1 119.69(15) . . ?
C15 C16 C17 118.79(17) . . ?
C15 C16 H16 120.6 . . ?
C17 C16 H16 120.6 . . ?
C16 C17 C18 119.93(17) . . ?
C16 C17 C20 120.52(17) . . ?
C18 C17 C20 119.54(18) . . ?
C17 C18 C13 120.56(18) . . ?
C17 C18 H18 119.7 . . ?
C13 C18 H18 119.7 . . ?
O2' C19 O1 121.9(2) . . ?
O1 C19 O2 119.1(4) . . ?
O2' C19 C13 118.0(2) . . ?
O1 C19 C13 117.72(19) . . ?
O2 C19 C13 116.3(3) . . ?
O3 C20 O4 122.11(18) . . ?
O3 C20 C17 120.11(18) . . ?
O4 C20 C17 117.77(18) . . ?
O3 C20 Zn1 74.59(11) . 1_565 ?
O4 C20 Zn1 47.57(9) . 1_565 ?
C17 C20 Zn1 165.01(15) . 1_565 ?

_refine_diff_density_max         0.518
_refine_diff_density_min         -0.642
_refine_diff_density_rms         0.057




# END
