# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# 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 2104766'
loop_
_audit_author_name
_audit_author_address
'tsznna tsznna'
;North China University of Science and Technology
China
;
_audit_update_record             
;
2021-08-23 deposited with the CCDC.	2022-01-03 downloaded from the CCDC.
;
_audit_creation_date             2021-06-05
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.06.28 svn.raecde09e for OlexSys, GUI svn.r6132)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C92 H64 N12 O16 S4 Zn4, 7(H2 O)'
_chemical_formula_sum            'C92 H78 N12 O23 S4 Zn4'
_chemical_formula_weight         2109.38
_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'
S S 0.1246 0.1234 '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           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   8.892(4)
_cell_length_b                   24.276(11)
_cell_length_c                   11.365(5)
_cell_angle_alpha                90
_cell_angle_beta                 109.798(7)
_cell_angle_gamma                90
_cell_volume                     2308.3(19)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    1009
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      18.42
_cell_measurement_theta_min      2.53
_shelx_estimated_absorpt_T_max   0.813
_shelx_estimated_absorpt_T_min   0.778
_exptl_absorpt_coefficient_mu    1.198
_exptl_absorpt_correction_T_max  0.9176
_exptl_absorpt_correction_T_min  0.75778
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.517
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1082
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.18
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0901
_diffrn_reflns_av_unetI/netI     0.1367
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            13812
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.324
_diffrn_reflns_theta_min         1.678
_diffrn_ambient_temperature      296(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_voltage           50.0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2228
_reflns_number_total             5139
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v7.53A (Bruker, 2008)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v7.53A (Bruker, 2008)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.658
_refine_diff_density_min         -0.431
_refine_diff_density_rms         0.082
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.983
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     326
_refine_ls_number_reflns         5139
_refine_ls_number_restraints     364
_refine_ls_R_factor_all          0.1611
_refine_ls_R_factor_gt           0.0663
_refine_ls_restrained_S_all      0.954
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0725P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1522
_refine_ls_wR_factor_ref         0.1959
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
2. Restrained distances
 O4-C9 \\sim O4A-C9A
 with sigma of 0.02
 O3-C9 \\sim O3A-C9A
 with sigma of 0.02
 C4-C9 \\sim C4-C9A
 with sigma of 0.02
 Zn1-O4 \\sim Zn1-O4A
 with sigma of 0.04
 Zn1-O3 \\sim Zn1-O3A
 with sigma of 0.04
 Zn1-C9 \\sim Zn1-C9A
 with sigma of 0.04
 O4-O3 \\sim O4A-O3A
 with sigma of 0.04
 O4-C4 \\sim O4A-C4
 with sigma of 0.04
 O3-C4 \\sim O3A-C4
 with sigma of 0.04
 O1-C1 \\sim O1A-C1A
 with sigma of 0.02
 O2-C1 \\sim O2A-C1A
 with sigma of 0.02
 C2-C1 \\sim C2-C1A
 with sigma of 0.02
 O1-O2 \\sim O1A-O2A
 with sigma of 0.04
 O1-C2 \\sim O1A-C2
 with sigma of 0.04
 O2-C2 \\sim O2A-C2
 with sigma of 0.04
3. Rigid bond restraints
 Zn1, O1
 with sigma for 1-2 distances of 0.02 and sigma for 1-3 distances of 0.02
4. Uiso/Uaniso restraints and constraints
Uanis(C9) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.01
Uanis(O3) = Uanis(O3A)
Uanis(C9) = Uanis(C9A)
Uanis(O4) = Uanis(O4A)
Uanis(O2) = Uanis(O2A)
Uanis(O1) = Uanis(O1A)
Uanis(C1) = Uanis(C1A)
5. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
6. Others
 Fixed Sof: O4(0.5) O3(0.5) O1(0.5) O2(0.5) C9(0.5) C1(0.5) O2W(0.75)
 H2WA(0.75) H2WB(0.75) O4A(0.5) C9A(0.5) O3A(0.5) O1A(0.5) C1A(0.5) O2A(0.5)
7.a Free rotating group:
 O1W(H1WA,H1WB,O2W,H2WA,H2WB)
7.b Secondary CH2 refined with riding coordinates:
 C20(H20A,H20B)
7.c Aromatic/amide H refined with riding coordinates:
 C8(H8), C3(H3), C5(H5), C18(H18), C15(H15), C11(H11), C10(H10), C16(H16),
 C22(H22), C23(H23), C17(H17)
7.d Idealised Me refined as rotating group:
 C7(H7A,H7B,H7C)
;
_atom_sites_solution_hydrogens   mixed
_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 0.63284(8) 0.66358(3) 0.53646(6) 0.0546(3) Uani 1 1 d D . . . .
S1 S 0.1837(2) 0.67944(7) 0.17481(18) 0.0751(5) Uani 1 1 d . . . . .
O4 O 0.676(3) 0.6270(9) 0.7363(16) 0.059(5) Uani 0.5 1 d D . P A 1
O3 O 0.560(3) 0.7069(8) 0.6642(14) 0.055(4) Uani 0.5 1 d D . P A 1
N2 N 0.5205(6) 0.52004(18) 0.3312(4) 0.0489(11) Uani 1 1 d . . . . .
N3 N 0.6359(5) 0.58540(17) 0.4699(4) 0.0481(11) Uani 1 1 d . . . . .
N1 N 0.4175(6) 0.66308(19) 0.3754(4) 0.0563(12) Uani 1 1 d . . . . .
O1 O 0.400(3) 0.8087(14) 1.111(3) 0.080(5) Uani 0.5 1 d D . P B 1
C13 C 0.5160(7) 0.5730(2) 0.3648(5) 0.0444(12) Uani 1 1 d . . . . .
C19 C 0.6526(7) 0.4957(2) 0.4225(5) 0.0499(13) Uani 1 1 d . . . . .
C14 C 0.7229(7) 0.5372(2) 0.5070(5) 0.0490(13) Uani 1 1 d . . . . .
C21 C 0.4581(7) 0.4967(2) 0.1072(5) 0.0468(13) Uani 1 1 d . . . . .
C4 C 0.5928(7) 0.6828(2) 0.8740(5) 0.0479(13) Uani 1 1 d D . . . .
C12 C 0.4011(7) 0.6150(2) 0.3046(5) 0.0477(13) Uani 1 1 d . . . . .
O2 O 0.227(2) 0.7810(9) 0.937(3) 0.082(5) Uani 0.5 1 d D . P B 1
C8 C 0.5717(7) 0.7077(2) 1.1057(5) 0.0574(15) Uani 1 1 d . . . . .
H8 H 0.565162 0.717076 1.183175 0.069 Uiso 1 1 calc R U . . .
C6 C 0.6822(7) 0.6684(2) 1.0991(5) 0.0484(13) Uani 1 1 d . . . . .
C3 C 0.4823(7) 0.7204(2) 0.8827(5) 0.0542(14) Uani 1 1 d . . . . .
H3 H 0.414654 0.737502 0.811137 0.065 Uiso 1 1 calc R U . . .
C2 C 0.4717(7) 0.7329(2) 0.9993(5) 0.0541(14) Uani 1 1 d D . . . .
C20 C 0.4115(7) 0.4916(2) 0.2218(5) 0.0516(14) Uani 1 1 d . . . . .
H20A H 0.304831 0.506468 0.203632 0.062 Uiso 1 1 calc R U . . .
H20B H 0.408055 0.452865 0.241697 0.062 Uiso 1 1 calc R U . . .
C5 C 0.6895(7) 0.6568(2) 0.9821(5) 0.0552(14) Uani 1 1 d . . . . .
H5 H 0.762262 0.630562 0.975424 0.066 Uiso 1 1 calc R U . . .
C9 C 0.609(11) 0.671(3) 0.753(3) 0.0571(16) Uani 0.5 1 d D U P A 1
C18 C 0.7146(8) 0.4430(2) 0.4344(6) 0.0661(17) Uani 1 1 d . . . . .
H18 H 0.667089 0.415386 0.377181 0.079 Uiso 1 1 calc R U . . .
C15 C 0.8600(7) 0.5276(3) 0.6097(6) 0.0638(16) Uani 1 1 d . . . . .
H15 H 0.908586 0.555008 0.667296 0.077 Uiso 1 1 calc R U . . .
C11 C 0.2775(8) 0.6173(3) 0.1931(5) 0.0643(17) Uani 1 1 d . . . . .
H11 H 0.248687 0.588744 0.135180 0.077 Uiso 1 1 calc R U . . .
C10 C 0.3095(8) 0.6994(3) 0.3142(6) 0.0678(17) Uani 1 1 d . . . . .
H10 H 0.303563 0.734200 0.346608 0.081 Uiso 1 1 calc R U . . .
C7 C 0.7820(8) 0.6385(3) 1.2128(5) 0.0703(18) Uani 1 1 d . . . . .
H7A H 0.892981 0.645274 1.226181 0.105 Uiso 1 1 calc R U . . .
H7B H 0.760905 0.599742 1.201913 0.105 Uiso 1 1 calc R U . . .
H7C H 0.756725 0.651270 1.283891 0.105 Uiso 1 1 calc R U . . .
C16 C 0.9186(8) 0.4742(3) 0.6197(6) 0.0732(18) Uani 1 1 d . . . . .
H16 H 1.009171 0.465649 0.687464 0.088 Uiso 1 1 calc R U . . .
C22 C 0.6132(8) 0.4915(3) 0.1131(6) 0.0690(18) Uani 1 1 d . . . . .
H22 H 0.692190 0.485314 0.190051 0.083 Uiso 1 1 calc R U . . .
C23 C 0.6551(8) 0.4952(3) 0.0074(6) 0.0697(18) Uani 1 1 d . . . . .
H23 H 0.762002 0.492103 0.014106 0.084 Uiso 1 1 calc R U . . .
C17 C 0.8501(9) 0.4336(3) 0.5352(7) 0.0736(19) Uani 1 1 d . . . . .
H17 H 0.896391 0.398741 0.546399 0.088 Uiso 1 1 calc R U . . .
C1 C 0.3641(17) 0.7799(7) 1.014(2) 0.053(4) Uani 0.5 1 d D . P B 1
O1W O -0.0121(7) 0.4120(3) 0.0852(6) 0.156(3) Uani 1 1 d G . . . .
H1WA H -0.049048 0.379484 0.081668 0.234 Uiso 1 1 d G U . . .
H1WB H 0.089193 0.411093 0.117638 0.234 Uiso 1 1 d G U . . .
O2W O 0.8652(7) 0.3429(4) 0.2170(11) 0.211(6) Uani 0.75 1 d G . P . .
H2WA H 0.942551 0.337192 0.284516 0.316 Uiso 0.75 1 d G U P . .
H2WB H 0.878550 0.315542 0.150696 0.316 Uiso 0.75 1 d G U P . .
O4A O 0.720(3) 0.6340(9) 0.7492(16) 0.059(5) Uani 0.5 1 d D . P A 2
C9A C 0.617(11) 0.669(3) 0.756(3) 0.0571(16) Uani 0.5 1 d D . P A 2
O3A O 0.528(3) 0.6944(8) 0.6573(14) 0.055(4) Uani 0.5 1 d D . P A 2
O1A O 0.347(3) 0.8021(14) 1.085(3) 0.080(5) Uani 0.5 1 d D . P B 2
C1A C 0.3243(17) 0.7647(7) 1.002(2) 0.053(4) Uani 0.5 1 d D . P B 2
O2A O 0.197(2) 0.7617(9) 0.917(3) 0.082(5) Uani 0.5 1 d D . P B 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 O4 2.347(17) . ?
Zn1 O3 2.064(16) . ?
Zn1 N3 2.047(4) . ?
Zn1 N1 2.155(5) . ?
Zn1 O1 2.34(2) 4_675 ?
Zn1 O2 2.10(2) 4_675 ?
Zn1 C9 2.547(12) . ?
Zn1 O4A 2.386(17) . ?
Zn1 C9A 2.555(12) . ?
Zn1 O3A 2.046(17) . ?
Zn1 O1A 1.98(2) 4_675 ?
Zn1 O2A 2.45(2) 4_675 ?
S1 C11 1.702(6) . ?
S1 C10 1.672(7) . ?
O4 C9 1.27(2) . ?
O3 C9 1.29(2) . ?
N2 C13 1.347(6) . ?
N2 C19 1.407(7) . ?
N2 C20 1.465(6) . ?
N3 C13 1.338(6) . ?
N3 C14 1.387(7) . ?
N1 C12 1.397(7) . ?
N1 C10 1.315(7) . ?
O1 C1 1.256(13) . ?
C13 C12 1.441(7) . ?
C19 C14 1.387(7) . ?
C19 C18 1.382(8) . ?
C14 C15 1.392(8) . ?
C21 C20 1.500(7) . ?
C21 C22 1.363(8) . ?
C21 C23 1.364(8) 3_665 ?
C4 C3 1.369(8) . ?
C4 C5 1.389(8) . ?
C4 C9 1.458(12) . ?
C4 C9A 1.463(12) . ?
C12 C11 1.369(7) . ?
O2 C1 1.239(12) . ?
C8 H8 0.9300 . ?
C8 C6 1.389(7) . ?
C8 C2 1.379(7) . ?
C6 C5 1.382(8) . ?
C6 C7 1.486(8) . ?
C3 H3 0.9300 . ?
C3 C2 1.394(7) . ?
C2 C1 1.532(13) . ?
C2 C1A 1.529(13) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C5 H5 0.9300 . ?
C18 H18 0.9300 . ?
C18 C17 1.371(9) . ?
C15 H15 0.9300 . ?
C15 C16 1.387(9) . ?
C11 H11 0.9300 . ?
C10 H10 0.9300 . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C16 H16 0.9300 . ?
C16 C17 1.369(9) . ?
C22 H22 0.9300 . ?
C22 C23 1.376(9) . ?
C23 H23 0.9300 . ?
C17 H17 0.9300 . ?
O1W H1WA 0.8505 . ?
O1W H1WB 0.8501 . ?
O2W H2WA 0.8506 . ?
O2W H2WB 1.0405 . ?
O4A C9A 1.27(2) . ?
C9A O3A 1.29(2) . ?
O1A C1A 1.273(13) . ?
C1A O2A 1.216(12) . ?

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 C9 29.8(6) . . ?
O4 Zn1 O2A 145.7(9) . 4_675 ?
O3 Zn1 O4 60.0(4) . . ?
O3 Zn1 N1 101.6(6) . . ?
O3 Zn1 O1 96.8(13) . 4_675 ?
O3 Zn1 O2 109.1(11) . 4_675 ?
O3 Zn1 C9 30.2(5) . . ?
O3 Zn1 O2A 101.5(10) . 4_675 ?
N3 Zn1 O4 89.3(5) . . ?
N3 Zn1 O3 141.1(6) . . ?
N3 Zn1 N1 78.46(18) . . ?
N3 Zn1 O1 105.2(11) . 4_675 ?
N3 Zn1 O2 109.7(9) . 4_675 ?
N3 Zn1 C9 116.2(17) . . ?
N3 Zn1 O4A 93.1(5) . . ?
N3 Zn1 C9A 114.8(17) . . ?
N3 Zn1 O2A 116.6(8) . 4_675 ?
N1 Zn1 O4 128.8(7) . . ?
N1 Zn1 O1 144.4(6) . 4_675 ?
N1 Zn1 C9 119(2) . . ?
N1 Zn1 O4A 138.4(7) . . ?
N1 Zn1 C9A 120(2) . . ?
N1 Zn1 O2A 80.8(4) . 4_675 ?
O1 Zn1 O4 86.9(9) 4_675 . ?
O1 Zn1 C9 92(3) 4_675 . ?
O1 Zn1 O2A 65.7(7) 4_675 4_675 ?
O2 Zn1 O4 143.0(9) 4_675 . ?
O2 Zn1 N1 87.0(5) 4_675 . ?
O2 Zn1 O1 58.1(4) 4_675 4_675 ?
O2 Zn1 C9 131(3) 4_675 . ?
O2 Zn1 O2A 10.7(12) 4_675 4_675 ?
O4A Zn1 C9A 29.5(5) . . ?
O4A Zn1 O2A 136.9(9) . 4_675 ?
O3A Zn1 N3 130.8(6) . . ?
O3A Zn1 N1 95.5(6) . . ?
O3A Zn1 O4A 59.6(4) . . ?
O3A Zn1 C9A 30.2(7) . . ?
O3A Zn1 O2A 110.3(10) . 4_675 ?
O1A Zn1 N3 111.2(12) 4_675 . ?
O1A Zn1 N1 137.1(6) 4_675 . ?
O1A Zn1 O4A 84.0(10) 4_675 . ?
O1A Zn1 C9A 94(3) 4_675 . ?
O1A Zn1 O3A 105.9(14) 4_675 . ?
O1A Zn1 O2A 57.2(4) 4_675 4_675 ?
O2A Zn1 C9A 127(2) 4_675 . ?
C10 S1 C11 89.9(3) . . ?
C9 O4 Zn1 83.9(11) . . ?
C9 O3 Zn1 96.1(10) . . ?
C13 N2 C19 106.8(4) . . ?
C13 N2 C20 128.1(5) . . ?
C19 N2 C20 125.1(5) . . ?
C13 N3 Zn1 115.6(4) . . ?
C13 N3 C14 106.0(4) . . ?
C14 N3 Zn1 138.2(4) . . ?
C12 N1 Zn1 112.5(4) . . ?
C10 N1 Zn1 136.4(4) . . ?
C10 N1 C12 109.9(5) . . ?
C1 O1 Zn1 85.0(11) . 4_576 ?
N2 C13 C12 128.7(5) . . ?
N3 C13 N2 112.1(5) . . ?
N3 C13 C12 119.2(5) . . ?
C14 C19 N2 105.9(5) . . ?
C18 C19 N2 131.8(5) . . ?
C18 C19 C14 122.3(6) . . ?
N3 C14 C15 129.5(5) . . ?
C19 C14 N3 109.2(5) . . ?
C19 C14 C15 121.4(6) . . ?
C22 C21 C20 121.5(5) . . ?
C22 C21 C23 117.9(5) . 3_665 ?
C23 C21 C20 120.6(6) 3_665 . ?
C3 C4 C5 118.9(5) . . ?
C3 C4 C9 119.9(13) . . ?
C3 C4 C9A 123.4(13) . . ?
C5 C4 C9 121.2(14) . . ?
C5 C4 C9A 117.7(13) . . ?
N1 C12 C13 113.5(5) . . ?
C11 C12 N1 113.2(5) . . ?
C11 C12 C13 133.3(5) . . ?
C1 O2 Zn1 96.5(12) . 4_576 ?
C6 C8 H8 119.5 . . ?
C2 C8 H8 119.5 . . ?
C2 C8 C6 121.0(5) . . ?
C8 C6 C7 120.9(5) . . ?
C5 C6 C8 117.1(5) . . ?
C5 C6 C7 121.9(5) . . ?
C4 C3 H3 120.1 . . ?
C4 C3 C2 119.7(5) . . ?
C2 C3 H3 120.1 . . ?
C8 C2 C3 120.4(5) . . ?
C8 C2 C1 118.5(10) . . ?
C8 C2 C1A 120.7(11) . . ?
C3 C2 C1 120.7(11) . . ?
C3 C2 C1A 117.5(11) . . ?
N2 C20 C21 113.6(5) . . ?
N2 C20 H20A 108.8 . . ?
N2 C20 H20B 108.8 . . ?
C21 C20 H20A 108.8 . . ?
C21 C20 H20B 108.8 . . ?
H20A C20 H20B 107.7 . . ?
C4 C5 H5 118.6 . . ?
C6 C5 C4 122.8(6) . . ?
C6 C5 H5 118.6 . . ?
O4 C9 Zn1 66.4(9) . . ?
O4 C9 O3 120.1(13) . . ?
O4 C9 C4 120.2(17) . . ?
O3 C9 Zn1 53.7(8) . . ?
O3 C9 C4 120(2) . . ?
C4 C9 Zn1 173(4) . . ?
C19 C18 H18 121.8 . . ?
C17 C18 C19 116.4(6) . . ?
C17 C18 H18 121.8 . . ?
C14 C15 H15 122.5 . . ?
C16 C15 C14 115.0(6) . . ?
C16 C15 H15 122.5 . . ?
S1 C11 H11 124.6 . . ?
C12 C11 S1 110.8(4) . . ?
C12 C11 H11 124.6 . . ?
S1 C10 H10 121.9 . . ?
N1 C10 S1 116.2(5) . . ?
N1 C10 H10 121.9 . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C15 C16 H16 118.3 . . ?
C17 C16 C15 123.4(7) . . ?
C17 C16 H16 118.3 . . ?
C21 C22 H22 119.3 . . ?
C21 C22 C23 121.3(6) . . ?
C23 C22 H22 119.3 . . ?
C21 C23 C22 120.8(6) 3_665 . ?
C21 C23 H23 119.6 3_665 . ?
C22 C23 H23 119.6 . . ?
C18 C17 H17 119.3 . . ?
C16 C17 C18 121.5(6) . . ?
C16 C17 H17 119.3 . . ?
O1 C1 Zn1 65.7(11) . 4_576 ?
O1 C1 C2 121.7(15) . . ?
O2 C1 Zn1 54.8(11) . 4_576 ?
O2 C1 O1 120.4(14) . . ?
O2 C1 C2 116.4(14) . . ?
C2 C1 Zn1 164.4(11) . 4_576 ?
H1WA O1W H1WB 109.4 . . ?
H2WA O2W H2WB 107.1 . . ?
C9A O4A Zn1 82.7(9) . . ?
C4 C9A Zn1 168(2) . . ?
O4A C9A Zn1 67.8(9) . . ?
O4A C9A C4 123(2) . . ?
O4A C9A O3A 120.3(13) . . ?
O3A C9A Zn1 52.6(9) . . ?
O3A C9A C4 116.7(18) . . ?
C9A O3A Zn1 97.2(14) . . ?
C2 C1A Zn1 165.0(10) . 4_576 ?
O1A C1A C2 116.8(14) . . ?
O2A C1A C2 121.8(15) . . ?
O2A C1A O1A 120.2(14) . . ?

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 O4 C9 O3 0(9) . . . . ?
Zn1 O4 C9 C4 -178(9) . . . . ?
Zn1 O3 C9 O4 0(10) . . . . ?
Zn1 O3 C9 C4 177(8) . . . . ?
Zn1 N3 C13 N2 -176.2(3) . . . . ?
Zn1 N3 C13 C12 2.7(6) . . . . ?
Zn1 N3 C14 C19 174.0(4) . . . . ?
Zn1 N3 C14 C15 -6.2(9) . . . . ?
Zn1 N1 C12 C13 9.6(6) . . . . ?
Zn1 N1 C12 C11 -171.3(4) . . . . ?
Zn1 N1 C10 S1 167.5(3) . . . . ?
Zn1 O1 C1 O2 1(3) 4_576 . . . ?
Zn1 O1 C1 C2 -164.4(17) 4_576 . . . ?
Zn1 O2 C1 O1 -1(3) 4_576 . . . ?
Zn1 O2 C1 C2 165.0(16) 4_576 . . . ?
Zn1 O4A C9A C4 -175(10) . . . . ?
Zn1 O4A C9A O3A 4(8) . . . . ?
Zn1 O1A C1A C2 173.0(18) 4_576 . . . ?
Zn1 O1A C1A O2A 5(3) 4_576 . . . ?
N2 C13 C12 N1 170.2(5) . . . . ?
N2 C13 C12 C11 -8.7(10) . . . . ?
N2 C19 C14 N3 0.8(6) . . . . ?
N2 C19 C14 C15 -179.0(5) . . . . ?
N2 C19 C18 C17 178.1(6) . . . . ?
N3 C13 C12 N1 -8.5(7) . . . . ?
N3 C13 C12 C11 172.6(6) . . . . ?
N3 C14 C15 C16 -179.6(6) . . . . ?
N1 C12 C11 S1 1.0(6) . . . . ?
C13 N2 C19 C14 -1.0(6) . . . . ?
C13 N2 C19 C18 -179.1(6) . . . . ?
C13 N2 C20 C21 87.2(7) . . . . ?
C13 N3 C14 C19 -0.3(6) . . . . ?
C13 N3 C14 C15 179.4(6) . . . . ?
C13 C12 C11 S1 179.9(5) . . . . ?
C19 N2 C13 N3 0.8(6) . . . . ?
C19 N2 C13 C12 -177.9(5) . . . . ?
C19 N2 C20 C21 -92.9(6) . . . . ?
C19 C14 C15 C16 0.1(8) . . . . ?
C19 C18 C17 C16 0.6(9) . . . . ?
C14 N3 C13 N2 -0.3(6) . . . . ?
C14 N3 C13 C12 178.5(5) . . . . ?
C14 C19 C18 C17 0.3(9) . . . . ?
C14 C15 C16 C17 0.9(10) . . . . ?
C21 C22 C23 C21 -1.1(11) . . . 3_665 ?
C4 C3 C2 C8 0.0(9) . . . . ?
C4 C3 C2 C1 172.4(9) . . . . ?
C4 C3 C2 C1A -166.6(9) . . . . ?
C4 C9A O3A Zn1 174(7) . . . . ?
C12 N1 C10 S1 1.0(7) . . . . ?
C8 C6 C5 C4 0.3(9) . . . . ?
C8 C2 C1 Zn1 -89(5) . . . 4_576 ?
C8 C2 C1 O1 26(3) . . . . ?
C8 C2 C1 O2 -140.3(19) . . . . ?
C8 C2 C1A Zn1 74(6) . . . 4_576 ?
C8 C2 C1A O1A 54(3) . . . . ?
C8 C2 C1A O2A -139(2) . . . . ?
C6 C8 C2 C3 -1.5(9) . . . . ?
C6 C8 C2 C1 -174.1(9) . . . . ?
C6 C8 C2 C1A 164.6(9) . . . . ?
C3 C4 C5 C6 -1.8(9) . . . . ?
C3 C4 C9 O4 -160(6) . . . . ?
C3 C4 C9 O3 22(11) . . . . ?
C3 C4 C9A Zn1 23(38) . . . . ?
C3 C4 C9A O4A 180(6) . . . . ?
C3 C4 C9A O3A 1(11) . . . . ?
C3 C2 C1 Zn1 99(6) . . . 4_576 ?
C3 C2 C1 O1 -147(2) . . . . ?
C3 C2 C1 O2 47(2) . . . . ?
C3 C2 C1A Zn1 -119(6) . . . 4_576 ?
C3 C2 C1A O1A -140(2) . . . . ?
C3 C2 C1A O2A 28(2) . . . . ?
C2 C8 C6 C5 1.4(9) . . . . ?
C2 C8 C6 C7 -175.8(6) . . . . ?
C2 C1A O2A Zn1 -171.3(18) . . . 4_576 ?
C20 N2 C13 N3 -179.2(5) . . . . ?
C20 N2 C13 C12 2.0(9) . . . . ?
C20 N2 C19 C14 179.1(5) . . . . ?
C20 N2 C19 C18 1.0(9) . . . . ?
C20 C21 C22 C23 178.8(5) . . . . ?
C5 C4 C3 C2 1.6(8) . . . . ?
C5 C4 C9 O4 21(12) . . . . ?
C5 C4 C9 O3 -157(6) . . . . ?
C5 C4 C9A Zn1 -156(32) . . . . ?
C5 C4 C9A O4A 1(12) . . . . ?
C5 C4 C9A O3A -178(6) . . . . ?
C9 C4 C3 C2 -177(5) . . . . ?
C9 C4 C5 C6 177(5) . . . . ?
C18 C19 C14 N3 179.1(5) . . . . ?
C18 C19 C14 C15 -0.7(9) . . . . ?
C15 C16 C17 C18 -1.2(11) . . . . ?
C11 S1 C10 N1 -0.4(5) . . . . ?
C10 S1 C11 C12 -0.4(5) . . . . ?
C10 N1 C12 C13 179.6(5) . . . . ?
C10 N1 C12 C11 -1.3(7) . . . . ?
C7 C6 C5 C4 177.4(6) . . . . ?
C22 C21 C20 N2 42.7(8) . . . . ?
C23 C21 C20 N2 -139.6(5) 3_665 . . . ?
C23 C21 C22 C23 1.0(10) 3_665 . . . ?
O4A C9A O3A Zn1 -5(10) . . . . ?
C9A C4 C3 C2 -177(5) . . . . ?
C9A C4 C5 C6 177(5) . . . . ?
O1A C1A O2A Zn1 -4(3) . . . 4_576 ?

_olex2_submission_special_instructions 'No special instructions were received'
