# Electronic Supplementary Material (ESI) for Chemical Science.
# 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_21011_corr
_database_code_depnum_ccdc_archive 'CCDC 2072232'
loop_
_audit_author_name
_audit_author_address
'Connor Frye'
;University of Minnesota
United States of America
;
_audit_update_record             
;
2021-03-22 deposited with the CCDC.	2021-12-27 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            21011
_chemical_melting_point          ?
_chemical_formula_moiety         'C21H18Cl2N2Zn CHCl3'
_chemical_formula_sum            'C22 H19 Cl5 N2 Zn'
_chemical_formula_weight         554.01

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'
Cl Cl 0.1484 0.1585 '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           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_shelx_space_group_comment       
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   23.376(2)
_cell_length_b                   10.6352(9)
_cell_length_c                   20.2506(19)
_cell_angle_alpha                90
_cell_angle_beta                 106.848(4)
_cell_angle_gamma                90
_cell_volume                     4818.4(8)
_cell_formula_units_Z            8
_cell_measurement_temperature    125(2)
_cell_measurement_reflns_used    1047
_cell_measurement_theta_min      2.35
_cell_measurement_theta_max      22.22

_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.527
_exptl_crystal_F_000             2240
_exptl_transmission_factor_min   0.6228
_exptl_transmission_factor_max   0.7456
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_absorpt_coefficient_mu    1.586
_shelx_estimated_absorpt_T_min   0.857
_shelx_estimated_absorpt_T_max   0.857
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   'SADABS, R. Blessing, 1995'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      125(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   micro
_diffrn_measurement_device_type  'Bruker Photon-II CMOS'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            61367
_diffrn_reflns_av_unetI/netI     0.0838
_diffrn_reflns_av_R_equivalents  0.1048
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         2.034
_diffrn_reflns_theta_max         27.944
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             11497
_reflns_number_gt                7010
_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       'APEX3, Bruker'
_computing_cell_refinement       'SAINT, Bruker'
_computing_data_reduction        'SAINT, Bruker'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Shelxle-(Rev. 825) (Huebschle, C. B., 2011)'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1155P)²+0.3830P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         11497
_refine_ls_number_parameters     556
_refine_ls_number_restraints     36
_refine_ls_R_factor_all          0.1196
_refine_ls_R_factor_gt           0.0687
_refine_ls_wR_factor_ref         0.2124
_refine_ls_wR_factor_gt          0.1758
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_restrained_S_all      1.054
_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 0.77604(2) 0.89231(5) 0.75934(3) 0.02010(15) Uani 1 1 d . . . . .
Zn2 Zn 0.71079(2) 0.38716(5) 0.80907(3) 0.02002(15) Uani 1 1 d . . . . .
Cl1 Cl 0.82421(5) 1.06897(12) 0.75352(7) 0.0305(3) Uani 1 1 d . . . . .
Cl2 Cl 0.82162(6) 0.71538(11) 0.74842(7) 0.0314(3) Uani 1 1 d . . . . .
Cl3 Cl 0.66758(5) 0.21425(11) 0.83071(7) 0.0314(3) Uani 1 1 d . . . . .
Cl4 Cl 0.66997(5) 0.57421(11) 0.81105(6) 0.0268(3) Uani 1 1 d . . . . .
Cl8 Cl 0.51759(8) 0.75991(16) 0.45342(9) 0.0596(5) Uani 1 1 d . . . . .
Cl9 Cl 0.42902(8) 0.69397(16) 0.32661(9) 0.0554(5) Uani 1 1 d . . . . .
Cl10 Cl 0.50160(8) 0.50108(16) 0.41015(11) 0.0649(5) Uani 1 1 d . . . . .
N1 N 0.68637(17) 0.8985(3) 0.70221(19) 0.0190(8) Uani 1 1 d . . . . .
N2 N 0.73626(16) 0.8896(3) 0.83695(19) 0.0180(8) Uani 1 1 d . . . . .
N3 N 0.80010(17) 0.3800(3) 0.8682(2) 0.0210(8) Uani 1 1 d . . . . .
N4 N 0.75248(16) 0.3867(3) 0.73216(19) 0.0188(8) Uani 1 1 d . . . . .
C1 C 0.65034(19) 0.8990(4) 0.7392(2) 0.0177(9) Uani 1 1 d . . . . .
C2 C 0.6788(2) 0.8907(4) 0.8167(2) 0.0191(9) Uani 1 1 d . . . . .
C3 C 0.6390(2) 0.8795(4) 0.8617(2) 0.0227(10) Uani 1 1 d . . . . .
H3A H 0.620542 0.961140 0.864742 0.034 Uiso 1 1 calc R U . . .
H3B H 0.662520 0.852684 0.907942 0.034 Uiso 1 1 calc R U . . .
H3C H 0.607810 0.817189 0.842264 0.034 Uiso 1 1 calc R U . . .
C4 C 0.5839(2) 0.9004(4) 0.7128(2) 0.0216(10) Uani 1 1 d . . . . .
C5 C 0.5518(2) 1.0010(5) 0.7270(3) 0.0271(11) Uani 1 1 d . . . . .
H5 H 0.572229 1.069671 0.753596 0.033 Uiso 1 1 calc R U . . .
C6 C 0.4903(2) 1.0020(5) 0.7025(3) 0.0318(12) Uani 1 1 d . . . . .
H6 H 0.468470 1.071973 0.711586 0.038 Uiso 1 1 calc R U . . .
C7 C 0.4604(2) 0.9023(5) 0.6650(3) 0.0362(13) Uani 1 1 d . . . . .
H7 H 0.418012 0.903309 0.648310 0.043 Uiso 1 1 calc R U . . .
C8 C 0.4921(2) 0.8002(6) 0.6514(3) 0.0408(14) Uani 1 1 d . . . . .
H8 H 0.471141 0.731262 0.625543 0.049 Uiso 1 1 calc R U . . .
C9 C 0.5537(2) 0.7975(5) 0.6752(3) 0.0341(13) Uani 1 1 d . . . . .
H9 H 0.575324 0.727153 0.666122 0.041 Uiso 1 1 calc R U . . .
C10 C 0.7691(2) 0.8834(4) 0.9085(2) 0.0222(10) Uani 1 1 d . . . . .
C11 C 0.7665(2) 0.9795(5) 0.9526(3) 0.0314(12) Uani 1 1 d . . . . .
H11 H 0.742284 1.051053 0.936059 0.038 Uiso 1 1 calc R U . . .
C12 C 0.7994(2) 0.9717(5) 1.0214(3) 0.0377(13) Uani 1 1 d . . . . .
H12 H 0.797534 1.037632 1.052289 0.045 Uiso 1 1 calc R U . . .
C13 C 0.8348(2) 0.8686(5) 1.0448(3) 0.0364(13) Uani 1 1 d . . . . .
H13 H 0.856807 0.862602 1.092197 0.044 Uiso 1 1 calc R U . . .
C14 C 0.8384(2) 0.7742(5) 1.0001(3) 0.0386(14) Uani 1 1 d . . . . .
H14 H 0.863907 0.704367 1.016360 0.046 Uiso 1 1 calc R U . . .
C15 C 0.8049(2) 0.7800(5) 0.9308(3) 0.0305(12) Uani 1 1 d . . . . .
H15 H 0.806731 0.714098 0.899799 0.037 Uiso 1 1 calc R U . . .
C16 C 0.6687(2) 0.9081(4) 0.6287(2) 0.0228(10) Uani 1 1 d . . . . .
C17 C 0.6250(2) 0.9916(5) 0.5921(2) 0.0262(11) Uani 1 1 d . . . . .
H17 H 0.603992 1.043020 0.615608 0.031 Uiso 1 1 calc R U . . .
C18 C 0.6127(2) 0.9987(5) 0.5209(3) 0.0311(12) Uani 1 1 d . . . . .
H18 H 0.583022 1.055501 0.495599 0.037 Uiso 1 1 calc R U . . .
C19 C 0.6427(2) 0.9248(5) 0.4865(3) 0.0360(13) Uani 1 1 d . . . . .
H19 H 0.633659 0.930088 0.437712 0.043 Uiso 1 1 calc R U . . .
C20 C 0.6861(2) 0.8427(5) 0.5229(3) 0.0296(12) Uani 1 1 d . . . . .
H20 H 0.706744 0.791229 0.498983 0.036 Uiso 1 1 calc R U . . .
C21 C 0.6999(2) 0.8345(5) 0.5942(2) 0.0240(10) Uani 1 1 d . . . . .
H21 H 0.730410 0.779128 0.619158 0.029 Uiso 1 1 calc R U . . .
C22 C 0.8365(2) 0.3856(4) 0.8318(2) 0.0210(10) Uani 1 1 d . . . . .
C23 C 0.8094(2) 0.3902(4) 0.7541(2) 0.0210(10) Uani 1 1 d . . . . .
C24 C 0.8509(2) 0.4029(5) 0.7112(2) 0.0261(11) Uani 1 1 d . . . . .
H24A H 0.827794 0.411691 0.662604 0.039 Uiso 1 1 calc R U . . .
H24B H 0.876239 0.327950 0.716843 0.039 Uiso 1 1 calc R U . . .
H24C H 0.876031 0.477444 0.725782 0.039 Uiso 1 1 calc R U . . .
C25 C 0.9029(2) 0.3997(5) 0.8610(2) 0.0245(10) Uani 1 1 d . . . . .
C26 C 0.9415(2) 0.3026(5) 0.8583(3) 0.0380(14) Uani 1 1 d . . . . .
H26 H 0.926399 0.224168 0.838170 0.046 Uiso 1 1 calc R U . . .
C27 C 1.0027(3) 0.3215(6) 0.8854(3) 0.0506(17) Uani 1 1 d . . . . .
H27 H 1.029715 0.255476 0.884105 0.061 Uiso 1 1 calc R U . . .
C28 C 1.0243(2) 0.4349(6) 0.9141(3) 0.0477(16) Uani 1 1 d . . . . .
H28 H 1.066129 0.447287 0.932603 0.057 Uiso 1 1 calc R U . . .
C29 C 0.9859(2) 0.5297(5) 0.9161(3) 0.0434(15) Uani 1 1 d . . . . .
H29 H 1.001239 0.608271 0.935679 0.052 Uiso 1 1 calc R U . . .
C30 C 0.9254(2) 0.5137(5) 0.8905(3) 0.0332(12) Uani 1 1 d . . . . .
H30 H 0.898983 0.580311 0.892846 0.040 Uiso 1 1 calc R U . . .
C31 C 0.8187(2) 0.3697(4) 0.9413(2) 0.0220(10) Uani 1 1 d . . . . .
C32 C 0.8592(2) 0.2766(5) 0.9743(3) 0.0278(11) Uani 1 1 d . . . . .
H32 H 0.874971 0.218940 0.948317 0.033 Uiso 1 1 calc R U . . .
C33 C 0.8758(2) 0.2702(5) 1.0456(3) 0.0309(12) Uani 1 1 d . . . . .
H33 H 0.903452 0.207340 1.068350 0.037 Uiso 1 1 calc R U . . .
C34 C 0.8536(2) 0.3516(5) 1.0842(3) 0.0309(12) Uani 1 1 d . . . . .
H34 H 0.866688 0.347429 1.133194 0.037 Uiso 1 1 calc R U . . .
C35 C 0.8113(2) 0.4413(5) 1.0505(3) 0.0309(12) Uani 1 1 d . . . . .
H35 H 0.794381 0.496347 1.076696 0.037 Uiso 1 1 calc R U . . .
C36 C 0.7940(2) 0.4504(5) 0.9788(3) 0.0281(11) Uani 1 1 d . . . . .
H36 H 0.765503 0.511504 0.956002 0.034 Uiso 1 1 calc R U . . .
C37 C 0.7215(2) 0.3905(4) 0.6597(2) 0.0215(10) Uani 1 1 d . . . . .
C38 C 0.6887(2) 0.4967(5) 0.6331(3) 0.0274(11) Uani 1 1 d . . . . .
H38 H 0.687473 0.566230 0.662049 0.033 Uiso 1 1 calc R U . . .
C39 C 0.6572(2) 0.5002(5) 0.5629(3) 0.0294(11) Uani 1 1 d . . . . .
H39 H 0.634983 0.572964 0.543770 0.035 Uiso 1 1 calc R U . . .
C40 C 0.6586(2) 0.3978(5) 0.5216(3) 0.0302(12) Uani 1 1 d . . . . .
H40 H 0.637222 0.400386 0.473940 0.036 Uiso 1 1 calc R U . . .
C41 C 0.6909(2) 0.2913(5) 0.5490(3) 0.0293(11) Uani 1 1 d . . . . .
H41 H 0.691337 0.220841 0.520297 0.035 Uiso 1 1 calc R U . . .
C42 C 0.7227(2) 0.2879(5) 0.6184(2) 0.0265(11) Uani 1 1 d . . . . .
H42 H 0.745076 0.215260 0.637381 0.032 Uiso 1 1 calc R U . . .
C43 C 0.4658(3) 0.6452(5) 0.4113(3) 0.0385(13) Uani 1 1 d . . . . .
H43 H 0.435414 0.634434 0.436903 0.046 Uiso 1 1 calc R U . . .
C44 C 0.9643(15) 0.931(3) 0.845(2) 0.0447(18) Uani 0.101(4) 1 d D . P A 1
H44 H 0.932925 0.983010 0.812728 0.054 Uiso 0.101(4) 1 calc R U P A 1
Cl5 Cl 0.9350(16) 0.880(4) 0.9104(18) 0.0922(10) Uani 0.101(4) 1 d D . P A 1
Cl6 Cl 0.9834(9) 0.811(2) 0.7974(10) 0.0487(5) Uani 0.101(4) 1 d D . P A 1
Cl7 Cl 1.0257(10) 1.0247(17) 0.8768(18) 0.1004(13) Uani 0.101(4) 1 d D . P A 1
C44' C 0.9588(3) 0.8904(6) 0.8127(4) 0.0447(18) Uani 0.899(4) 1 d D . P A 2
H44' H 0.917321 0.895406 0.780515 0.054 Uiso 0.899(4) 1 calc R U P A 2
Cl5' Cl 0.95297(16) 0.8890(4) 0.89656(17) 0.0922(10) Uani 0.899(4) 1 d D . P A
2
Cl6' Cl 0.99033(8) 0.7503(2) 0.79514(10) 0.0487(5) Uani 0.899(4) 1 d D . P A 2
Cl7' Cl 0.99822(11) 1.0168(2) 0.7953(2) 0.1004(13) Uani 0.899(4) 1 d D . 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 N2 2.045(4) . ?
Zn1 N1 2.081(4) . ?
Zn1 Cl2 2.2049(13) . ?
Zn1 Cl1 2.2110(13) . ?
Zn2 N4 2.063(4) . ?
Zn2 N3 2.086(4) . ?
Zn2 Cl3 2.2024(13) . ?
Zn2 Cl4 2.2118(12) . ?
Cl8 C43 1.756(6) . ?
Cl9 C43 1.758(6) . ?
Cl10 C43 1.750(6) . ?
N1 C1 1.279(6) . ?
N1 C16 1.428(6) . ?
N2 C2 1.286(6) . ?
N2 C10 1.431(6) . ?
N3 C22 1.280(6) . ?
N3 C31 1.421(6) . ?
N4 C23 1.276(6) . ?
N4 C37 1.435(6) . ?
C1 C4 1.489(6) . ?
C1 C2 1.519(6) . ?
C2 C3 1.484(6) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 C5 1.383(7) . ?
C4 C9 1.402(7) . ?
C5 C6 1.379(7) . ?
C5 H5 0.9500 . ?
C6 C7 1.370(7) . ?
C6 H6 0.9500 . ?
C7 C8 1.386(8) . ?
C7 H7 0.9500 . ?
C8 C9 1.381(7) . ?
C8 H8 0.9500 . ?
C9 H9 0.9500 . ?
C10 C11 1.369(7) . ?
C10 C15 1.377(6) . ?
C11 C12 1.385(7) . ?
C11 H11 0.9500 . ?
C12 C13 1.372(7) . ?
C12 H12 0.9500 . ?
C13 C14 1.371(8) . ?
C13 H13 0.9500 . ?
C14 C15 1.396(7) . ?
C14 H14 0.9500 . ?
C15 H15 0.9500 . ?
C16 C21 1.388(7) . ?
C16 C17 1.394(7) . ?
C17 C18 1.390(7) . ?
C17 H17 0.9500 . ?
C18 C19 1.370(8) . ?
C18 H18 0.9500 . ?
C19 C20 1.379(8) . ?
C19 H19 0.9500 . ?
C20 C21 1.388(7) . ?
C20 H20 0.9500 . ?
C21 H21 0.9500 . ?
C22 C25 1.498(6) . ?
C22 C23 1.516(6) . ?
C23 C24 1.484(6) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C26 1.383(7) . ?
C25 C30 1.386(7) . ?
C26 C27 1.392(8) . ?
C26 H26 0.9500 . ?
C27 C28 1.369(9) . ?
C27 H27 0.9500 . ?
C28 C29 1.358(8) . ?
C28 H28 0.9500 . ?
C29 C30 1.368(7) . ?
C29 H29 0.9500 . ?
C30 H30 0.9500 . ?
C31 C36 1.378(7) . ?
C31 C32 1.399(6) . ?
C32 C33 1.384(7) . ?
C32 H32 0.9500 . ?
C33 C34 1.366(7) . ?
C33 H33 0.9500 . ?
C34 C35 1.402(7) . ?
C34 H34 0.9500 . ?
C35 C36 1.393(7) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
C37 C42 1.381(6) . ?
C37 C38 1.384(6) . ?
C38 C39 1.397(7) . ?
C38 H38 0.9500 . ?
C39 C40 1.380(7) . ?
C39 H39 0.9500 . ?
C40 C41 1.385(7) . ?
C40 H40 0.9500 . ?
C41 C42 1.387(6) . ?
C41 H41 0.9500 . ?
C42 H42 0.9500 . ?
C43 H43 1.0000 . ?
C44 Cl7 1.71(2) . ?
C44 Cl6 1.73(2) . ?
C44 Cl5 1.74(2) . ?
C44 H44 1.0000 . ?
C44' Cl7' 1.723(7) . ?
C44' Cl5' 1.743(8) . ?
C44' Cl6' 1.744(7) . ?
C44' H44' 1.0000 . ?

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
N2 Zn1 N1 79.55(15) . . ?
N2 Zn1 Cl2 113.92(11) . . ?
N1 Zn1 Cl2 114.17(11) . . ?
N2 Zn1 Cl1 113.90(11) . . ?
N1 Zn1 Cl1 112.94(11) . . ?
Cl2 Zn1 Cl1 116.84(5) . . ?
N4 Zn2 N3 79.65(15) . . ?
N4 Zn2 Cl3 119.51(11) . . ?
N3 Zn2 Cl3 107.19(11) . . ?
N4 Zn2 Cl4 108.46(11) . . ?
N3 Zn2 Cl4 112.82(11) . . ?
Cl3 Zn2 Cl4 121.48(5) . . ?
C1 N1 C16 124.7(4) . . ?
C1 N1 Zn1 113.7(3) . . ?
C16 N1 Zn1 121.4(3) . . ?
C2 N2 C10 121.9(4) . . ?
C2 N2 Zn1 114.8(3) . . ?
C10 N2 Zn1 123.3(3) . . ?
C22 N3 C31 123.4(4) . . ?
C22 N3 Zn2 112.9(3) . . ?
C31 N3 Zn2 123.7(3) . . ?
C23 N4 C37 121.4(4) . . ?
C23 N4 Zn2 114.2(3) . . ?
C37 N4 Zn2 124.2(3) . . ?
N1 C1 C4 125.9(4) . . ?
N1 C1 C2 116.0(4) . . ?
C4 C1 C2 118.0(4) . . ?
N2 C2 C3 125.8(4) . . ?
N2 C2 C1 115.8(4) . . ?
C3 C2 C1 118.3(4) . . ?
C2 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C2 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C5 C4 C9 120.0(4) . . ?
C5 C4 C1 120.3(4) . . ?
C9 C4 C1 119.7(4) . . ?
C6 C5 C4 120.2(5) . . ?
C6 C5 H5 119.9 . . ?
C4 C5 H5 119.9 . . ?
C7 C6 C5 120.3(5) . . ?
C7 C6 H6 119.9 . . ?
C5 C6 H6 119.9 . . ?
C6 C7 C8 120.0(5) . . ?
C6 C7 H7 120.0 . . ?
C8 C7 H7 120.0 . . ?
C9 C8 C7 120.7(5) . . ?
C9 C8 H8 119.7 . . ?
C7 C8 H8 119.7 . . ?
C8 C9 C4 118.9(5) . . ?
C8 C9 H9 120.6 . . ?
C4 C9 H9 120.6 . . ?
C11 C10 C15 121.3(4) . . ?
C11 C10 N2 120.9(4) . . ?
C15 C10 N2 117.7(4) . . ?
C10 C11 C12 119.6(5) . . ?
C10 C11 H11 120.2 . . ?
C12 C11 H11 120.2 . . ?
C13 C12 C11 120.0(5) . . ?
C13 C12 H12 120.0 . . ?
C11 C12 H12 120.0 . . ?
C14 C13 C12 120.1(5) . . ?
C14 C13 H13 119.9 . . ?
C12 C13 H13 119.9 . . ?
C13 C14 C15 120.5(5) . . ?
C13 C14 H14 119.7 . . ?
C15 C14 H14 119.7 . . ?
C10 C15 C14 118.4(5) . . ?
C10 C15 H15 120.8 . . ?
C14 C15 H15 120.8 . . ?
C21 C16 C17 120.1(5) . . ?
C21 C16 N1 116.7(4) . . ?
C17 C16 N1 123.0(4) . . ?
C18 C17 C16 119.1(5) . . ?
C18 C17 H17 120.5 . . ?
C16 C17 H17 120.5 . . ?
C19 C18 C17 120.9(5) . . ?
C19 C18 H18 119.5 . . ?
C17 C18 H18 119.5 . . ?
C18 C19 C20 119.8(5) . . ?
C18 C19 H19 120.1 . . ?
C20 C19 H19 120.1 . . ?
C19 C20 C21 120.6(5) . . ?
C19 C20 H20 119.7 . . ?
C21 C20 H20 119.7 . . ?
C20 C21 C16 119.4(5) . . ?
C20 C21 H21 120.3 . . ?
C16 C21 H21 120.3 . . ?
N3 C22 C25 124.2(4) . . ?
N3 C22 C23 116.9(4) . . ?
C25 C22 C23 118.7(4) . . ?
N4 C23 C24 126.3(4) . . ?
N4 C23 C22 116.1(4) . . ?
C24 C23 C22 117.6(4) . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C26 C25 C30 120.0(5) . . ?
C26 C25 C22 121.5(4) . . ?
C30 C25 C22 118.6(4) . . ?
C25 C26 C27 119.0(5) . . ?
C25 C26 H26 120.5 . . ?
C27 C26 H26 120.5 . . ?
C28 C27 C26 120.3(6) . . ?
C28 C27 H27 119.8 . . ?
C26 C27 H27 119.8 . . ?
C29 C28 C27 120.1(5) . . ?
C29 C28 H28 120.0 . . ?
C27 C28 H28 120.0 . . ?
C28 C29 C30 121.1(6) . . ?
C28 C29 H29 119.5 . . ?
C30 C29 H29 119.5 . . ?
C29 C30 C25 119.6(5) . . ?
C29 C30 H30 120.2 . . ?
C25 C30 H30 120.2 . . ?
C36 C31 C32 120.7(5) . . ?
C36 C31 N3 118.4(4) . . ?
C32 C31 N3 120.8(4) . . ?
C33 C32 C31 118.7(5) . . ?
C33 C32 H32 120.6 . . ?
C31 C32 H32 120.6 . . ?
C34 C33 C32 121.8(5) . . ?
C34 C33 H33 119.1 . . ?
C32 C33 H33 119.1 . . ?
C33 C34 C35 119.0(5) . . ?
C33 C34 H34 120.5 . . ?
C35 C34 H34 120.5 . . ?
C36 C35 C34 120.4(5) . . ?
C36 C35 H35 119.8 . . ?
C34 C35 H35 119.8 . . ?
C31 C36 C35 119.3(5) . . ?
C31 C36 H36 120.3 . . ?
C35 C36 H36 120.3 . . ?
C42 C37 C38 120.9(4) . . ?
C42 C37 N4 120.3(4) . . ?
C38 C37 N4 118.7(4) . . ?
C37 C38 C39 119.2(5) . . ?
C37 C38 H38 120.4 . . ?
C39 C38 H38 120.4 . . ?
C40 C39 C38 119.8(5) . . ?
C40 C39 H39 120.1 . . ?
C38 C39 H39 120.1 . . ?
C39 C40 C41 120.6(5) . . ?
C39 C40 H40 119.7 . . ?
C41 C40 H40 119.7 . . ?
C40 C41 C42 119.8(5) . . ?
C40 C41 H41 120.1 . . ?
C42 C41 H41 120.1 . . ?
C37 C42 C41 119.7(5) . . ?
C37 C42 H42 120.1 . . ?
C41 C42 H42 120.1 . . ?
Cl10 C43 Cl8 110.4(3) . . ?
Cl10 C43 Cl9 110.3(3) . . ?
Cl8 C43 Cl9 110.0(3) . . ?
Cl10 C43 H43 108.7 . . ?
Cl8 C43 H43 108.7 . . ?
Cl9 C43 H43 108.7 . . ?
Cl7 C44 Cl6 108.1(18) . . ?
Cl7 C44 Cl5 112(2) . . ?
Cl6 C44 Cl5 115(2) . . ?
Cl7 C44 H44 107.3 . . ?
Cl6 C44 H44 107.3 . . ?
Cl5 C44 H44 107.3 . . ?
Cl7' C44' Cl5' 113.8(5) . . ?
Cl7' C44' Cl6' 110.0(4) . . ?
Cl5' C44' Cl6' 110.4(4) . . ?
Cl7' C44' H44' 107.5 . . ?
Cl5' C44' H44' 107.5 . . ?
Cl6' C44' H44' 107.5 . . ?

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
C16 N1 C1 C4 4.6(7) . . . . ?
Zn1 N1 C1 C4 -178.7(3) . . . . ?
C16 N1 C1 C2 -178.7(4) . . . . ?
Zn1 N1 C1 C2 -2.0(5) . . . . ?
C10 N2 C2 C3 -3.3(7) . . . . ?
Zn1 N2 C2 C3 175.1(3) . . . . ?
C10 N2 C2 C1 179.3(4) . . . . ?
Zn1 N2 C2 C1 -2.3(5) . . . . ?
N1 C1 C2 N2 2.9(6) . . . . ?
C4 C1 C2 N2 179.9(4) . . . . ?
N1 C1 C2 C3 -174.7(4) . . . . ?
C4 C1 C2 C3 2.3(6) . . . . ?
N1 C1 C4 C5 -116.9(5) . . . . ?
C2 C1 C4 C5 66.5(6) . . . . ?
N1 C1 C4 C9 64.8(6) . . . . ?
C2 C1 C4 C9 -111.8(5) . . . . ?
C9 C4 C5 C6 -1.8(8) . . . . ?
C1 C4 C5 C6 180.0(4) . . . . ?
C4 C5 C6 C7 1.1(8) . . . . ?
C5 C6 C7 C8 -0.1(8) . . . . ?
C6 C7 C8 C9 -0.2(9) . . . . ?
C7 C8 C9 C4 -0.5(9) . . . . ?
C5 C4 C9 C8 1.4(8) . . . . ?
C1 C4 C9 C8 179.7(5) . . . . ?
C2 N2 C10 C11 -64.9(6) . . . . ?
Zn1 N2 C10 C11 116.9(4) . . . . ?
C2 N2 C10 C15 117.4(5) . . . . ?
Zn1 N2 C10 C15 -60.9(5) . . . . ?
C15 C10 C11 C12 -1.5(8) . . . . ?
N2 C10 C11 C12 -179.1(5) . . . . ?
C10 C11 C12 C13 0.6(9) . . . . ?
C11 C12 C13 C14 1.1(9) . . . . ?
C12 C13 C14 C15 -2.0(9) . . . . ?
C11 C10 C15 C14 0.6(8) . . . . ?
N2 C10 C15 C14 178.3(5) . . . . ?
C13 C14 C15 C10 1.1(9) . . . . ?
C1 N1 C16 C21 -141.2(5) . . . . ?
Zn1 N1 C16 C21 42.3(5) . . . . ?
C1 N1 C16 C17 42.6(7) . . . . ?
Zn1 N1 C16 C17 -133.9(4) . . . . ?
C21 C16 C17 C18 0.9(7) . . . . ?
N1 C16 C17 C18 177.0(4) . . . . ?
C16 C17 C18 C19 0.1(8) . . . . ?
C17 C18 C19 C20 -0.4(8) . . . . ?
C18 C19 C20 C21 -0.3(8) . . . . ?
C19 C20 C21 C16 1.3(7) . . . . ?
C17 C16 C21 C20 -1.6(7) . . . . ?
N1 C16 C21 C20 -178.0(4) . . . . ?
C31 N3 C22 C25 -8.6(7) . . . . ?
Zn2 N3 C22 C25 171.4(4) . . . . ?
C31 N3 C22 C23 177.2(4) . . . . ?
Zn2 N3 C22 C23 -2.7(5) . . . . ?
C37 N4 C23 C24 2.3(7) . . . . ?
Zn2 N4 C23 C24 -173.9(4) . . . . ?
C37 N4 C23 C22 180.0(4) . . . . ?
Zn2 N4 C23 C22 3.8(5) . . . . ?
N3 C22 C23 N4 -0.8(6) . . . . ?
C25 C22 C23 N4 -175.2(4) . . . . ?
N3 C22 C23 C24 177.2(4) . . . . ?
C25 C22 C23 C24 2.7(6) . . . . ?
N3 C22 C25 C26 110.4(6) . . . . ?
C23 C22 C25 C26 -75.6(6) . . . . ?
N3 C22 C25 C30 -70.4(6) . . . . ?
C23 C22 C25 C30 103.6(5) . . . . ?
C30 C25 C26 C27 0.0(8) . . . . ?
C22 C25 C26 C27 179.2(5) . . . . ?
C25 C26 C27 C28 -0.3(10) . . . . ?
C26 C27 C28 C29 0.0(10) . . . . ?
C27 C28 C29 C30 0.7(10) . . . . ?
C28 C29 C30 C25 -1.0(9) . . . . ?
C26 C25 C30 C29 0.6(8) . . . . ?
C22 C25 C30 C29 -178.6(5) . . . . ?
C22 N3 C31 C36 131.0(5) . . . . ?
Zn2 N3 C31 C36 -49.1(5) . . . . ?
C22 N3 C31 C32 -51.7(6) . . . . ?
Zn2 N3 C31 C32 128.2(4) . . . . ?
C36 C31 C32 C33 -2.5(7) . . . . ?
N3 C31 C32 C33 -179.8(4) . . . . ?
C31 C32 C33 C34 0.3(8) . . . . ?
C32 C33 C34 C35 2.2(8) . . . . ?
C33 C34 C35 C36 -2.5(8) . . . . ?
C32 C31 C36 C35 2.2(7) . . . . ?
N3 C31 C36 C35 179.5(4) . . . . ?
C34 C35 C36 C31 0.3(8) . . . . ?
C23 N4 C37 C42 71.8(6) . . . . ?
Zn2 N4 C37 C42 -112.4(4) . . . . ?
C23 N4 C37 C38 -110.9(5) . . . . ?
Zn2 N4 C37 C38 64.9(5) . . . . ?
C42 C37 C38 C39 -1.3(7) . . . . ?
N4 C37 C38 C39 -178.5(4) . . . . ?
C37 C38 C39 C40 1.0(7) . . . . ?
C38 C39 C40 C41 0.0(8) . . . . ?
C39 C40 C41 C42 -0.6(8) . . . . ?
C38 C37 C42 C41 0.6(7) . . . . ?
N4 C37 C42 C41 177.8(4) . . . . ?
C40 C41 C42 C37 0.3(8) . . . . ?

_refine_diff_density_max         1.609
_refine_diff_density_min         -1.128
_refine_diff_density_rms         0.173



_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: CDCl3'
