# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2021

####################################################################### 
# 
# 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_shelx
_database_code_depnum_ccdc_archive 'CCDC 2059327'
_audit_update_record             
;
2021-06-03 deposited with the CCDC.	2021-06-07 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C44 H54 N10 O9 Zn3'
_chemical_formula_weight         1063.14

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      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                   15.6822(14)
_cell_length_b                   15.7587(14)
_cell_length_c                   19.2295(17)
_cell_angle_alpha                90
_cell_angle_beta                 100.549(3)
_cell_angle_gamma                90
_cell_volume                     4671.9(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    82923
_cell_measurement_theta_min      2.155
_cell_measurement_theta_max      27.144

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.512
_exptl_crystal_F_000             2200
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.360
_exptl_crystal_size_mid          0.320
_exptl_crystal_size_min          0.180
_exptl_absorpt_coefficient_mu    1.593
_shelx_estimated_absorpt_T_min   0.598
_shelx_estimated_absorpt_T_max   0.762
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.598
_exptl_absorpt_correction_T_max  0.762
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'CCD DECTECTOR'
_diffrn_measurement_method       'OMEGA AND PHI SCAN'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            82923
_diffrn_reflns_av_unetI/netI     0.0123
_diffrn_reflns_av_R_equivalents  0.0332
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         2.155
_diffrn_reflns_theta_max         27.144
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             5153
_reflns_number_gt                4548
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_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)+(0.0290P)²+4.8393P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5153
_refine_ls_number_parameters     331
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0316
_refine_ls_R_factor_gt           0.0248
_refine_ls_wR_factor_ref         0.0684
_refine_ls_wR_factor_gt          0.0629
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_restrained_S_all      1.068
_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 0.40994(2) 0.27464(2) 0.37376(2) 0.03492(7) Uani 1 1 d . . . . .
Zn2 Zn 0.500000 0.33900(2) 0.250000 0.03342(8) Uani 1 2 d S T P . .
O1 O 0.40372(8) 0.25678(8) 0.26386(6) 0.0384(3) Uani 1 1 d . . . . .
O1W O 0.0145(5) 0.3470(5) 0.1892(4) 0.148(2) Uani 0.5 1 d D . P . .
O2 O 0.49354(8) 0.36204(8) 0.35051(6) 0.0362(3) Uani 1 1 d . . . . .
O3 O 0.32749(13) 0.26234(12) 0.12410(9) 0.0735(5) Uani 1 1 d . . . . .
O4 O 0.59450(9) 0.45041(9) 0.28759(7) 0.0474(3) Uani 1 1 d . . . . .
N1 N 0.44859(10) 0.15035(10) 0.38492(8) 0.0399(3) Uani 1 1 d . . . . .
N2 N 0.45110(11) 0.30575(10) 0.48167(8) 0.0408(3) Uani 1 1 d . . . . .
N3 N 0.28881(13) 0.31360(16) 0.37034(11) 0.0679(6) Uani 1 1 d . . . . .
N4 N 0.22473(13) 0.30032(14) 0.33175(11) 0.0626(5) Uani 1 1 d . . . . .
N5 N 0.1591(2) 0.2937(3) 0.2963(2) 0.1437(16) Uani 1 1 d . . . . .
C1 C 0.6206(3) 0.5775(2) 0.22469(18) 0.1006(11) Uani 1 1 d . . . . .
H1A H 0.563188 0.573559 0.197083 0.151 Uiso 1 1 calc R U . . .
H1B H 0.658735 0.602468 0.196629 0.151 Uiso 1 1 calc R U . . .
H1C H 0.619467 0.612218 0.265540 0.151 Uiso 1 1 calc R U . . .
C2 C 0.65189(17) 0.49223(17) 0.24739(13) 0.0653(7) Uani 1 1 d . . . . .
H2A H 0.656264 0.458322 0.206089 0.078 Uiso 1 1 calc R U . . .
H2B H 0.709364 0.496529 0.276186 0.078 Uiso 1 1 calc R U . . .
C3 C 0.60545(12) 0.46238(11) 0.35934(10) 0.0392(4) Uani 1 1 d . . . . .
C4 C 0.66475(13) 0.51622(13) 0.39876(12) 0.0503(5) Uani 1 1 d . . . . .
H4 H 0.699848 0.550675 0.376610 0.060 Uiso 1 1 calc R U . . .
C5 C 0.67171(14) 0.51861(14) 0.47192(11) 0.0526(5) Uani 1 1 d . . . . .
H5 H 0.711855 0.554581 0.498750 0.063 Uiso 1 1 calc R U . . .
C6 C 0.62011(13) 0.46861(13) 0.50442(10) 0.0461(4) Uani 1 1 d . . . . .
H6 H 0.625526 0.471012 0.553360 0.055 Uiso 1 1 calc R U . . .
C7 C 0.55868(11) 0.41331(11) 0.46552(9) 0.0366(4) Uani 1 1 d . . . . .
C8 C 0.55036(11) 0.41081(10) 0.39175(9) 0.0331(3) Uani 1 1 d . . . . .
C9 C 0.50717(13) 0.36183(12) 0.50524(9) 0.0423(4) Uani 1 1 d . . . . .
H9 H 0.516460 0.371139 0.553798 0.051 Uiso 1 1 calc R U . . .
C10 C 0.40572(17) 0.26499(14) 0.53441(11) 0.0557(5) Uani 1 1 d . . . . .
H10A H 0.360213 0.302616 0.543833 0.067 Uiso 1 1 calc R U . . .
H10B H 0.446647 0.257462 0.578335 0.067 Uiso 1 1 calc R U . . .
C11 C 0.36633(15) 0.18017(14) 0.51075(12) 0.0534(5) Uani 1 1 d . . . . .
H11A H 0.329852 0.187346 0.464631 0.064 Uiso 1 1 calc R U . . .
H11B H 0.329044 0.163103 0.543336 0.064 Uiso 1 1 calc R U . . .
C12 C 0.42946(17) 0.10882(14) 0.50586(12) 0.0597(6) Uani 1 1 d . . . . .
H12A H 0.396430 0.057758 0.491327 0.072 Uiso 1 1 calc R U . . .
H12B H 0.462831 0.098592 0.552776 0.072 Uiso 1 1 calc R U . . .
C13 C 0.49279(14) 0.12307(14) 0.45528(11) 0.0513(5) Uani 1 1 d . . . . .
H13A H 0.534825 0.165859 0.474942 0.062 Uiso 1 1 calc R U . . .
H13B H 0.523999 0.070787 0.450831 0.062 Uiso 1 1 calc R U . . .
C14 C 0.43622(13) 0.09387(12) 0.33619(11) 0.0447(4) Uani 1 1 d . . . . .
H14 H 0.455823 0.039507 0.349460 0.054 Uiso 1 1 calc R U . . .
C15 C 0.39539(12) 0.10470(12) 0.26302(10) 0.0427(4) Uani 1 1 d . . . . .
C16 C 0.37364(15) 0.02974(14) 0.22383(13) 0.0561(5) Uani 1 1 d . . . . .
H16 H 0.385498 -0.022625 0.245773 0.067 Uiso 1 1 calc R U . . .
C17 C 0.33535(17) 0.03285(16) 0.15400(13) 0.0651(6) Uani 1 1 d . . . . .
H17 H 0.320319 -0.016967 0.128803 0.078 Uiso 1 1 calc R U . . .
C18 C 0.31923(15) 0.11073(17) 0.12128(12) 0.0604(6) Uani 1 1 d . . . . .
H18 H 0.293265 0.112925 0.073790 0.072 Uiso 1 1 calc R U . . .
C19 C 0.34096(13) 0.18532(14) 0.15780(11) 0.0491(5) Uani 1 1 d . . . . .
C20 C 0.38098(11) 0.18491(12) 0.22994(10) 0.0385(4) Uani 1 1 d . . . . .
C21 C 0.2483(4) 0.3045(4) 0.1398(4) 0.100(3) Uani 0.609(9) 1 d . . P A 2
H21A H 0.232613 0.270414 0.177605 0.121 Uiso 0.609(9) 1 calc R U P A 2
H21B H 0.269543 0.357665 0.161797 0.121 Uiso 0.609(9) 1 calc R U P A 2
C21A C 0.2566(6) 0.2843(6) 0.0807(5) 0.088(3) Uani 0.391(9) 1 d . . P A 1
H21C H 0.259326 0.258318 0.035397 0.105 Uiso 0.391(9) 1 calc R U P A 1
H21D H 0.259586 0.345127 0.074006 0.105 Uiso 0.391(9) 1 calc R U P A 1
C22 C 0.1844(8) 0.3216(12) 0.1064(8) 0.226(8) Uani 0.609(9) 1 d . . P A 2
H22A H 0.162000 0.371654 0.125108 0.339 Uiso 0.609(9) 1 calc R U P A 2
H22B H 0.144317 0.275635 0.106551 0.339 Uiso 0.609(9) 1 calc R U P A 2
H22C H 0.192235 0.332276 0.058790 0.339 Uiso 0.609(9) 1 calc R U P A 2
C22A C 0.1744(9) 0.2668(8) 0.0951(8) 0.111(5) Uani 0.391(9) 1 d . . P A 1
H22D H 0.133945 0.260819 0.051446 0.166 Uiso 0.391(9) 1 calc R U P A 1
H22E H 0.156437 0.312601 0.122036 0.166 Uiso 0.391(9) 1 calc R U P A 1
H22F H 0.176355 0.215131 0.121717 0.166 Uiso 0.391(9) 1 calc R U P A 1
H1WA H 0.008(7) 0.2938(13) 0.180(3) 0.166 Uiso 0.5 1 d D U P . .
H1WB H 0.030(6) 0.347(4) 0.2344(8) 0.166 Uiso 0.5 1 d D U P . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 N3 1.9859(19) . ?
Zn1 O2 2.0076(12) . ?
Zn1 N1 2.0500(16) . ?
Zn1 N2 2.1148(15) . ?
Zn1 O1 2.1164(12) . ?
Zn2 O2 1.9872(11) . ?
Zn2 O2 1.9873(11) 2_655 ?
Zn2 O1 2.0437(12) . ?
Zn2 O1 2.0437(12) 2_655 ?
Zn2 O4 2.3257(13) . ?
Zn2 O4 2.3257(13) 2_655 ?
O1 C20 1.323(2) . ?
O1W H1WA 0.860(10) . ?
O1W H1WB 0.859(10) . ?
O2 C8 1.325(2) . ?
O3 C21A 1.309(8) . ?
O3 C19 1.374(3) . ?
O3 C21 1.487(8) . ?
O4 C3 1.372(2) . ?
O4 C2 1.448(2) . ?
N1 C14 1.281(2) . ?
N1 C13 1.467(2) . ?
N2 C9 1.270(3) . ?
N2 C10 1.487(2) . ?
N3 N4 1.154(3) . ?
N4 N5 1.130(3) . ?
C1 C2 1.469(4) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C3 C4 1.379(3) . ?
C3 C8 1.412(2) . ?
C4 C5 1.392(3) . ?
C4 H4 0.9300 . ?
C5 C6 1.361(3) . ?
C5 H5 0.9300 . ?
C6 C7 1.408(3) . ?
C6 H6 0.9300 . ?
C7 C8 1.401(2) . ?
C7 C9 1.456(3) . ?
C9 H9 0.9300 . ?
C10 C11 1.507(3) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C11 C12 1.512(3) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C12 C13 1.529(3) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C14 C15 1.445(3) . ?
C14 H14 0.9300 . ?
C15 C16 1.409(3) . ?
C15 C20 1.414(3) . ?
C16 C17 1.368(3) . ?
C16 H16 0.9300 . ?
C17 C18 1.381(4) . ?
C17 H17 0.9300 . ?
C18 C19 1.380(3) . ?
C18 H18 0.9300 . ?
C19 C20 1.414(3) . ?
C21 C22 1.120(13) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C21A C22A 1.394(17) . ?
C21A H21C 0.9700 . ?
C21A H21D 0.9700 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C22A H22D 0.9600 . ?
C22A H22E 0.9600 . ?
C22A H22F 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N3 Zn1 O2 116.12(8) . . ?
N3 Zn1 N1 124.16(9) . . ?
O2 Zn1 N1 119.09(6) . . ?
N3 Zn1 N2 94.54(8) . . ?
O2 Zn1 N2 87.99(5) . . ?
N1 Zn1 N2 95.02(6) . . ?
N3 Zn1 O1 98.00(7) . . ?
O2 Zn1 O1 77.37(5) . . ?
N1 Zn1 O1 86.34(6) . . ?
N2 Zn1 O1 163.85(6) . . ?
O2 Zn2 O2 158.95(7) . 2_655 ?
O2 Zn2 O1 79.55(5) . . ?
O2 Zn2 O1 114.40(5) 2_655 . ?
O2 Zn2 O1 114.40(5) . 2_655 ?
O2 Zn2 O1 79.55(5) 2_655 2_655 ?
O1 Zn2 O1 101.31(7) . 2_655 ?
O2 Zn2 O4 72.72(5) . . ?
O2 Zn2 O4 91.22(5) 2_655 . ?
O1 Zn2 O4 151.89(5) . . ?
O1 Zn2 O4 94.31(5) 2_655 . ?
O2 Zn2 O4 91.22(5) . 2_655 ?
O2 Zn2 O4 72.71(5) 2_655 2_655 ?
O1 Zn2 O4 94.31(5) . 2_655 ?
O1 Zn2 O4 151.88(5) 2_655 2_655 ?
O4 Zn2 O4 81.97(8) . 2_655 ?
O2 Zn2 Zn1 154.63(4) . 2_655 ?
O2 Zn2 Zn1 38.20(3) 2_655 2_655 ?
O1 Zn2 Zn1 109.79(4) . 2_655 ?
O1 Zn2 Zn1 41.67(3) 2_655 2_655 ?
O4 Zn2 Zn1 97.44(3) . 2_655 ?
O4 Zn2 Zn1 110.90(3) 2_655 2_655 ?
C20 O1 Zn2 128.13(11) . . ?
C20 O1 Zn1 124.41(11) . . ?
Zn2 O1 Zn1 98.39(5) . . ?
H1WA O1W H1WB 102.8(12) . . ?
C8 O2 Zn2 122.67(10) . . ?
C8 O2 Zn1 131.28(11) . . ?
Zn2 O2 Zn1 104.06(5) . . ?
C21A O3 C19 125.0(4) . . ?
C19 O3 C21 111.1(3) . . ?
C3 O4 C2 119.92(16) . . ?
C3 O4 Zn2 111.82(10) . . ?
C2 O4 Zn2 126.92(13) . . ?
C14 N1 C13 116.98(17) . . ?
C14 N1 Zn1 125.79(14) . . ?
C13 N1 Zn1 117.21(13) . . ?
C9 N2 C10 116.33(16) . . ?
C9 N2 Zn1 125.34(13) . . ?
C10 N2 Zn1 118.08(13) . . ?
N4 N3 Zn1 132.88(19) . . ?
N5 N4 N3 173.8(3) . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
O4 C2 C1 111.6(2) . . ?
O4 C2 H2A 109.3 . . ?
C1 C2 H2A 109.3 . . ?
O4 C2 H2B 109.3 . . ?
C1 C2 H2B 109.3 . . ?
H2A C2 H2B 108.0 . . ?
O4 C3 C4 125.81(17) . . ?
O4 C3 C8 113.01(15) . . ?
C4 C3 C8 121.15(17) . . ?
C3 C4 C5 119.51(19) . . ?
C3 C4 H4 120.2 . . ?
C5 C4 H4 120.2 . . ?
C6 C5 C4 120.37(18) . . ?
C6 C5 H5 119.8 . . ?
C4 C5 H5 119.8 . . ?
C5 C6 C7 121.39(18) . . ?
C5 C6 H6 119.3 . . ?
C7 C6 H6 119.3 . . ?
C8 C7 C6 118.88(17) . . ?
C8 C7 C9 123.90(16) . . ?
C6 C7 C9 117.22(16) . . ?
O2 C8 C7 123.38(15) . . ?
O2 C8 C3 117.95(15) . . ?
C7 C8 C3 118.67(16) . . ?
N2 C9 C7 127.93(17) . . ?
N2 C9 H9 116.0 . . ?
C7 C9 H9 116.0 . . ?
N2 C10 C11 113.45(17) . . ?
N2 C10 H10A 108.9 . . ?
C11 C10 H10A 108.9 . . ?
N2 C10 H10B 108.9 . . ?
C11 C10 H10B 108.9 . . ?
H10A C10 H10B 107.7 . . ?
C10 C11 C12 116.2(2) . . ?
C10 C11 H11A 108.2 . . ?
C12 C11 H11A 108.2 . . ?
C10 C11 H11B 108.2 . . ?
C12 C11 H11B 108.2 . . ?
H11A C11 H11B 107.4 . . ?
C11 C12 C13 116.07(17) . . ?
C11 C12 H12A 108.3 . . ?
C13 C12 H12A 108.3 . . ?
C11 C12 H12B 108.3 . . ?
C13 C12 H12B 108.3 . . ?
H12A C12 H12B 107.4 . . ?
N1 C13 C12 112.18(18) . . ?
N1 C13 H13A 109.2 . . ?
C12 C13 H13A 109.2 . . ?
N1 C13 H13B 109.2 . . ?
C12 C13 H13B 109.2 . . ?
H13A C13 H13B 107.9 . . ?
N1 C14 C15 127.65(18) . . ?
N1 C14 H14 116.2 . . ?
C15 C14 H14 116.2 . . ?
C16 C15 C20 120.37(19) . . ?
C16 C15 C14 116.26(19) . . ?
C20 C15 C14 123.30(17) . . ?
C17 C16 C15 121.0(2) . . ?
C17 C16 H16 119.5 . . ?
C15 C16 H16 119.5 . . ?
C16 C17 C18 119.3(2) . . ?
C16 C17 H17 120.3 . . ?
C18 C17 H17 120.3 . . ?
C19 C18 C17 121.2(2) . . ?
C19 C18 H18 119.4 . . ?
C17 C18 H18 119.4 . . ?
O3 C19 C18 120.68(19) . . ?
O3 C19 C20 117.98(18) . . ?
C18 C19 C20 121.3(2) . . ?
O1 C20 C19 120.72(18) . . ?
O1 C20 C15 122.47(16) . . ?
C19 C20 C15 116.80(17) . . ?
C22 C21 O3 133.1(11) . . ?
C22 C21 H21A 104.0 . . ?
O3 C21 H21A 104.0 . . ?
C22 C21 H21B 104.0 . . ?
O3 C21 H21B 104.0 . . ?
H21A C21 H21B 105.4 . . ?
O3 C21A C22A 122.0(8) . . ?
O3 C21A H21C 106.8 . . ?
C22A C21A H21C 106.8 . . ?
O3 C21A H21D 106.8 . . ?
C22A C21A H21D 106.8 . . ?
H21C C21A H21D 106.7 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C21A C22A H22D 109.5 . . ?
C21A C22A H22E 109.5 . . ?
H22D C22A H22E 109.5 . . ?
C21A C22A H22F 109.5 . . ?
H22D C22A H22F 109.5 . . ?
H22E C22A H22F 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
C3 O4 C2 C1 -87.3(3) . . . . ?
Zn2 O4 C2 C1 107.0(2) . . . . ?
C2 O4 C3 C4 4.1(3) . . . . ?
Zn2 O4 C3 C4 171.81(17) . . . . ?
C2 O4 C3 C8 -173.92(19) . . . . ?
Zn2 O4 C3 C8 -6.27(19) . . . . ?
O4 C3 C4 C5 -176.64(19) . . . . ?
C8 C3 C4 C5 1.3(3) . . . . ?
C3 C4 C5 C6 -0.4(3) . . . . ?
C4 C5 C6 C7 0.1(3) . . . . ?
C5 C6 C7 C8 -0.7(3) . . . . ?
C5 C6 C7 C9 179.40(19) . . . . ?
Zn2 O2 C8 C7 -165.63(13) . . . . ?
Zn1 O2 C8 C7 -4.4(2) . . . . ?
Zn2 O2 C8 C3 14.0(2) . . . . ?
Zn1 O2 C8 C3 175.29(12) . . . . ?
C6 C7 C8 O2 -178.82(16) . . . . ?
C9 C7 C8 O2 1.1(3) . . . . ?
C6 C7 C8 C3 1.5(3) . . . . ?
C9 C7 C8 C3 -178.55(17) . . . . ?
O4 C3 C8 O2 -3.4(2) . . . . ?
C4 C3 C8 O2 178.46(17) . . . . ?
O4 C3 C8 C7 176.30(15) . . . . ?
C4 C3 C8 C7 -1.9(3) . . . . ?
C10 N2 C9 C7 -177.83(19) . . . . ?
Zn1 N2 C9 C7 -3.7(3) . . . . ?
C8 C7 C9 N2 3.2(3) . . . . ?
C6 C7 C9 N2 -176.9(2) . . . . ?
C9 N2 C10 C11 -158.8(2) . . . . ?
Zn1 N2 C10 C11 26.6(3) . . . . ?
N2 C10 C11 C12 68.8(3) . . . . ?
C10 C11 C12 C13 -59.4(3) . . . . ?
C14 N1 C13 C12 -101.4(2) . . . . ?
Zn1 N1 C13 C12 77.4(2) . . . . ?
C11 C12 C13 N1 -50.4(3) . . . . ?
C13 N1 C14 C15 -179.34(19) . . . . ?
Zn1 N1 C14 C15 2.0(3) . . . . ?
N1 C14 C15 C16 -167.3(2) . . . . ?
N1 C14 C15 C20 15.7(3) . . . . ?
C20 C15 C16 C17 -2.5(3) . . . . ?
C14 C15 C16 C17 -179.5(2) . . . . ?
C15 C16 C17 C18 1.1(4) . . . . ?
C16 C17 C18 C19 -0.1(4) . . . . ?
C21A O3 C19 C18 45.5(7) . . . . ?
C21 O3 C19 C18 101.7(4) . . . . ?
C21A O3 C19 C20 -137.2(6) . . . . ?
C21 O3 C19 C20 -81.0(4) . . . . ?
C17 C18 C19 O3 177.6(2) . . . . ?
C17 C18 C19 C20 0.4(3) . . . . ?
Zn2 O1 C20 C19 -69.2(2) . . . . ?
Zn1 O1 C20 C19 151.16(14) . . . . ?
Zn2 O1 C20 C15 110.52(17) . . . . ?
Zn1 O1 C20 C15 -29.1(2) . . . . ?
O3 C19 C20 O1 0.7(3) . . . . ?
C18 C19 C20 O1 178.08(18) . . . . ?
O3 C19 C20 C15 -178.96(18) . . . . ?
C18 C19 C20 C15 -1.6(3) . . . . ?
C16 C15 C20 O1 -177.07(18) . . . . ?
C14 C15 C20 O1 -0.2(3) . . . . ?
C16 C15 C20 C19 2.6(3) . . . . ?
C14 C15 C20 C19 179.46(18) . . . . ?
C19 O3 C21 C22 -114.5(15) . . . . ?
C19 O3 C21A C22A 43.6(13) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
O1W H1WB N5 0.859(10) 2.31(8) 2.895(7) 125(8) . yes
O1W H1WB O1W 0.859(10) 1.74(6) 2.462(15) 140(9) 2 yes

_refine_diff_density_max         0.374
_refine_diff_density_min         -0.228
_refine_diff_density_rms         0.043


# start Validation Reply Form
_vrf_PLAT220_shelx               
;
PROBLEM: NonSolvent   Resd 1  C   Ueq(max)/Ueq(min) Range        6.9 Ratio 
RESPONSE: This alert comes from the overall poor diffraction quality  of the 
crystal.
;
_vrf_PLAT420_shelx               
;
PROBLEM: D-H Bond Without Acceptor  O1W      --H1WA     .     Please Check 
RESPONSE: This alert is generated because there are two half occupied water 
molecules very close to each other and disorder of one ethoxy group 
leads to this alert.
;
# end Validation Reply Form
