# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 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_kpav_catjk2al
_database_code_depnum_ccdc_archive 'CCDC 2090817'
loop_
_audit_author_name
_audit_author_address
'Arnut Virachotikul'
;Vidyasirimedhi Institute of Science and Technology
Thailand
;
_audit_update_record             
;
2021-06-20 deposited with the CCDC.	2021-07-20 downloaded from the CCDC.
;
_audit_creation_date             2021-03-26
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C23 H40 Cl1.851 I0.149 N2 O Zn, C H2 Cl2'
_chemical_formula_sum            'C24 H42 Cl3.85 I0.15 N2 O Zn'
_chemical_formula_weight         595.25
_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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
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                   13.4677(7)
_cell_length_b                   8.8859(4)
_cell_length_c                   24.3901(13)
_cell_angle_alpha                90
_cell_angle_beta                 92.600(2)
_cell_angle_gamma                90
_cell_volume                     2915.8(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9703
_cell_measurement_temperature    135.62
_cell_measurement_theta_max      26.361
_cell_measurement_theta_min      2.439
_shelx_estimated_absorpt_T_max   0.791
_shelx_estimated_absorpt_T_min   0.753
_exptl_absorpt_coefficient_mu    1.370
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6430
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0933 before and 0.0593 after correction.
The Ratio of minimum to maximum transmission is 0.8626.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.356
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1245
_exptl_crystal_recrystallization_method 
'recrystallization using dichlroromethane as solvent'
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.18
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0495
_diffrn_reflns_av_unetI/netI     0.0202
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            79140
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.468
_diffrn_reflns_theta_min         2.306
_diffrn_ambient_temperature      135.62
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5211
_reflns_number_total             5996
_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 V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_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         0.848
_refine_diff_density_min         -0.715
_refine_diff_density_rms         0.053
_refine_ls_extinction_coef       0.0019(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     320
_refine_ls_number_reflns         5996
_refine_ls_number_restraints     34
_refine_ls_R_factor_all          0.0390
_refine_ls_R_factor_gt           0.0307
_refine_ls_restrained_S_all      1.056
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0248P)²+2.6611P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0661
_refine_ls_wR_factor_ref         0.0693
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Shared sites
{Cl2A, I1}
{Cl1A, I2}
3. Restrained distances
 Zn1A-Cl1A \\sim Zn1A-Cl2A
 with sigma of 0.02
 Cl1-Cl2 \\sim Cl3-Cl4
 with sigma of 0.04
4. Uiso/Uaniso restraints and constraints
C24A: within 2A with sigma of 0.001 and sigma for terminal atoms of 0.002
within 2A
Cl2 \\sim Cl4: within 2A with sigma of 0.01 and sigma for terminal atoms of
0.01 within 2A
Uanis(Cl2A) = Uanis(I1)
Uanis(Cl1A) = Uanis(I2)
5. Rigid body (RIGU) restrains
 N1, O1
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 O1, Zn1A, N1, Cl2A, Cl1A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 Cl1, Cl2
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 Cl3, C24A, Cl4
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
6. Others
 Sof(I1)=1-FVAR(1)
 Sof(Cl2A)=FVAR(1)
 Sof(I2)=1-FVAR(2)
 Sof(Cl1A)=FVAR(2)
 Sof(H24C)=Sof(H24D)=Sof(Cl3)=Sof(Cl4)=1-FVAR(3)
 Sof(Cl1)=Sof(Cl2)=Sof(H24A)=Sof(H24B)=FVAR(3)
7.a Secondary CH2 refined with riding coordinates:
 C8(H8A,H8B), C9(H9A,H9B), C18(H18A,H18B), C20(H20A,H20B), C22(H22A,H22B),
 C24A(H24A,H24B), C24A(H24C,H24D)
7.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C5(H5), C7(H7)
7.c Idealised Me refined as rotating group:
 C11(H11A,H11B,H11C), C12(H12A,H12B,H12C), C13(H13A,H13B,H13C), C15(H15A,H15B,
 H15C), C16(H16A,H16B,H16C), C17(H17A,H17B,H17C), C19(H19A,H19B,H19C), C21(H21A,
 H21B,H21C), C23(H23A,H23B,H23C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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
O1 O 0.44287(10) 0.44328(16) 0.60869(5) 0.0251(3) Uani 1 1 d . . . . .
N1 N 0.46867(11) 0.46768(17) 0.72677(6) 0.0190(3) Uani 1 1 d . . . . .
N2 N 0.66231(11) 0.45405(17) 0.84385(6) 0.0201(3) Uani 1 1 d . . . . .
C1 C 0.34835(13) 0.4405(2) 0.61827(7) 0.0189(4) Uani 1 1 d . . . . .
C2 C 0.27628(14) 0.4366(2) 0.57295(7) 0.0208(4) Uani 1 1 d . . . . .
C3 C 0.17693(14) 0.4264(2) 0.58445(8) 0.0239(4) Uani 1 1 d . . . . .
H3 H 0.130056 0.422083 0.554191 0.029 Uiso 1 1 calc R U . . .
C4 C 0.13975(14) 0.4219(2) 0.63737(8) 0.0244(4) Uani 1 1 d . . . . .
C5 C 0.20854(14) 0.4335(2) 0.68028(8) 0.0217(4) Uani 1 1 d . . . . .
H5 H 0.186178 0.435787 0.716659 0.026 Uiso 1 1 calc R U . . .
C6 C 0.31157(14) 0.44218(19) 0.67226(7) 0.0185(4) Uani 1 1 d . . . . .
C7 C 0.37298(14) 0.4612(2) 0.72186(7) 0.0189(4) Uani 1 1 d . . . . .
H7 H 0.338725 0.470130 0.754907 0.023 Uiso 1 1 calc R U . . .
C8 C 0.51189(14) 0.5104(2) 0.78081(7) 0.0217(4) Uani 1 1 d . . . . .
H8A H 0.458533 0.519135 0.807247 0.026 Uiso 1 1 calc R U . . .
H8B H 0.544808 0.609638 0.778288 0.026 Uiso 1 1 calc R U . . .
C9 C 0.58738(13) 0.3931(2) 0.80110(7) 0.0193(4) Uani 1 1 d . . . . .
H9A H 0.551634 0.307377 0.817029 0.023 Uiso 1 1 calc R U . . .
H9B H 0.623332 0.354805 0.769452 0.023 Uiso 1 1 calc R U . . .
C10 C 0.30887(15) 0.4441(2) 0.51343(7) 0.0239(4) Uani 1 1 d . . . . .
C11 C 0.37069(17) 0.5868(2) 0.50471(8) 0.0301(5) Uani 1 1 d . . . . .
H11A H 0.329032 0.675868 0.509476 0.045 Uiso 1 1 calc R U . . .
H11B H 0.395390 0.586357 0.467527 0.045 Uiso 1 1 calc R U . . .
H11C H 0.427046 0.589209 0.531559 0.045 Uiso 1 1 calc R U . . .
C12 C 0.36926(15) 0.3031(2) 0.50014(8) 0.0266(4) Uani 1 1 d . . . . .
H12A H 0.426901 0.295287 0.525981 0.040 Uiso 1 1 calc R U . . .
H12B H 0.391991 0.310444 0.462626 0.040 Uiso 1 1 calc R U . . .
H12C H 0.327414 0.213550 0.503319 0.040 Uiso 1 1 calc R U . . .
C13 C 0.22034(16) 0.4516(3) 0.47191(8) 0.0344(5) Uani 1 1 d . . . . .
H13A H 0.179560 0.360990 0.475128 0.052 Uiso 1 1 calc R U . . .
H13B H 0.244563 0.458036 0.434691 0.052 Uiso 1 1 calc R U . . .
H13C H 0.180196 0.540722 0.479307 0.052 Uiso 1 1 calc R U . . .
C14 C 0.02734(15) 0.4124(3) 0.64473(9) 0.0331(5) Uani 1 1 d . . . . .
C15 C -0.0183(2) 0.5672(3) 0.63528(16) 0.0692(10) Uani 1 1 d . . . . .
H15A H 0.007861 0.636699 0.663591 0.104 Uiso 1 1 calc R U . . .
H15B H -0.090705 0.560360 0.637131 0.104 Uiso 1 1 calc R U . . .
H15C H -0.001514 0.604342 0.599017 0.104 Uiso 1 1 calc R U . . .
C16 C -0.02159(18) 0.3033(3) 0.60336(11) 0.0489(7) Uani 1 1 d . . . . .
H16A H -0.012657 0.340316 0.566047 0.073 Uiso 1 1 calc R U . . .
H16B H -0.092730 0.295837 0.609777 0.073 Uiso 1 1 calc R U . . .
H16C H 0.009196 0.203872 0.607690 0.073 Uiso 1 1 calc R U . . .
C17 C 0.00425(18) 0.3548(5) 0.70145(11) 0.0720(11) Uani 1 1 d . . . . .
H17A H 0.038479 0.258793 0.708259 0.108 Uiso 1 1 calc R U . . .
H17B H -0.067613 0.340019 0.703438 0.108 Uiso 1 1 calc R U . . .
H17C H 0.026990 0.428312 0.729202 0.108 Uiso 1 1 calc R U . . .
C18 C 0.61068(15) 0.5456(2) 0.88690(8) 0.0244(4) Uani 1 1 d . . . . .
H18A H 0.661931 0.587443 0.913006 0.029 Uiso 1 1 calc R U . . .
H18B H 0.576300 0.631483 0.868452 0.029 Uiso 1 1 calc R U . . .
C19 C 0.53588(17) 0.4593(2) 0.91909(8) 0.0324(5) Uani 1 1 d . . . . .
H19A H 0.488542 0.408566 0.893600 0.049 Uiso 1 1 calc R U . . .
H19B H 0.500075 0.529244 0.942176 0.049 Uiso 1 1 calc R U . . .
H19C H 0.570603 0.384287 0.942324 0.049 Uiso 1 1 calc R U . . .
C20 C 0.71572(16) 0.3198(2) 0.86958(9) 0.0289(5) Uani 1 1 d . . . . .
H20A H 0.744822 0.259862 0.840090 0.035 Uiso 1 1 calc R U . . .
H20B H 0.666340 0.255514 0.887246 0.035 Uiso 1 1 calc R U . . .
C21 C 0.79758(19) 0.3592(3) 0.91189(10) 0.0451(6) Uani 1 1 d . . . . .
H21A H 0.848363 0.419618 0.894572 0.068 Uiso 1 1 calc R U . . .
H21B H 0.827743 0.266562 0.926712 0.068 Uiso 1 1 calc R U . . .
H21C H 0.769524 0.416971 0.941719 0.068 Uiso 1 1 calc R U . . .
C22 C 0.73477(15) 0.5598(2) 0.81701(9) 0.0274(4) Uani 1 1 d . . . . .
H22A H 0.696036 0.637769 0.796461 0.033 Uiso 1 1 calc R U . . .
H22B H 0.775072 0.611337 0.846306 0.033 Uiso 1 1 calc R U . . .
C23 C 0.80448(17) 0.4859(3) 0.77831(10) 0.0392(5) Uani 1 1 d . . . . .
H23A H 0.765778 0.429668 0.750151 0.059 Uiso 1 1 calc R U . . .
H23B H 0.848872 0.416761 0.798946 0.059 Uiso 1 1 calc R U . . .
H23C H 0.844009 0.563247 0.760748 0.059 Uiso 1 1 calc R U . . .
Zn1A Zn 0.55468(2) 0.46205(2) 0.66053(2) 0.01937(8) Uani 1 1 d D . . . .
Cl1A Cl 0.64031(4) 0.68557(5) 0.66644(2) 0.03297(17) Uani 0.9396(10) 1 d D . P
A 4
Cl2A Cl 0.66323(4) 0.26180(5) 0.65668(2) 0.03748(18) Uani 0.9118(10) 1 d D . P
A 2
Cl1 Cl 0.1265(6) 0.4443(10) 0.8337(3) 0.0500(12) Uani 0.50(4) 1 d D . P B 1
Cl2 Cl 0.1185(4) 0.4462(9) 0.9518(3) 0.0529(18) Uani 0.50(4) 1 d D U P B 1
I1 I 0.66323(4) 0.26180(5) 0.65668(2) 0.03748(18) Uani 0.0882(10) 1 d . . P A 3
I2 I 0.64031(4) 0.68557(5) 0.66644(2) 0.03297(17) Uani 0.0604(10) 1 d . . P A 5
C24A C 0.1956(2) 0.4499(3) 0.89694(11) 0.0548(7) Uani 1 1 d . . . . .
H24A H 0.241272 0.362637 0.899369 0.066 Uiso 0.50(4) 1 calc R U P B 1
H24B H 0.236303 0.542735 0.898765 0.066 Uiso 0.50(4) 1 calc R U P B 1
H24C H 0.239806 0.538358 0.894118 0.066 Uiso 0.50(4) 1 calc R U P B 2
H24D H 0.237502 0.358446 0.899613 0.066 Uiso 0.50(4) 1 calc R U P B 2
Cl3 Cl 0.1148(10) 0.4392(9) 0.8386(5) 0.0588(16) Uani 0.50(4) 1 d D . P B 2
Cl4 Cl 0.1224(6) 0.4667(15) 0.9581(4) 0.093(3) Uani 0.50(4) 1 d D U 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
O1 C1 1.305(2) . ?
O1 Zn1A 1.9291(13) . ?
N1 C7 1.290(2) . ?
N1 C8 1.466(2) . ?
N1 Zn1A 2.0308(15) . ?
N2 C9 1.518(2) . ?
N2 C18 1.521(2) . ?
N2 C20 1.514(2) . ?
N2 C22 1.524(2) . ?
C1 C2 1.438(3) . ?
C1 C6 1.428(2) . ?
C2 C3 1.382(3) . ?
C2 C10 1.537(3) . ?
C3 H3 0.9500 . ?
C3 C4 1.406(3) . ?
C4 C5 1.370(3) . ?
C4 C14 1.535(3) . ?
C5 H5 0.9500 . ?
C5 C6 1.412(3) . ?
C6 C7 1.444(3) . ?
C7 H7 0.9500 . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C8 C9 1.523(3) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 C11 1.537(3) . ?
C10 C12 1.536(3) . ?
C10 C13 1.530(3) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 C15 1.520(4) . ?
C14 C16 1.527(3) . ?
C14 C17 1.520(3) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C18 C19 1.514(3) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C20 C21 1.517(3) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C22 C23 1.511(3) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
Zn1A Cl1A 2.2980(5) . ?
Zn1A Cl2A 2.3075(5) . ?
Zn1A I1 2.3075(5) . ?
Zn1A I2 2.2980(5) . ?
Cl1 C24A 1.766(8) . ?
Cl2 C24A 1.732(6) . ?
C24A H24A 0.9900 . ?
C24A H24B 0.9900 . ?
C24A H24C 0.9900 . ?
C24A H24D 0.9900 . ?
C24A Cl3 1.754(8) . ?
C24A Cl4 1.830(9) . ?

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
C1 O1 Zn1A 128.54(11) . . ?
C7 N1 C8 116.68(15) . . ?
C7 N1 Zn1A 121.90(12) . . ?
C8 N1 Zn1A 120.26(12) . . ?
C9 N2 C18 110.77(14) . . ?
C9 N2 C22 110.09(14) . . ?
C18 N2 C22 106.77(14) . . ?
C20 N2 C9 106.99(14) . . ?
C20 N2 C18 111.03(15) . . ?
C20 N2 C22 111.24(15) . . ?
O1 C1 C2 119.52(16) . . ?
O1 C1 C6 123.16(16) . . ?
C6 C1 C2 117.32(16) . . ?
C1 C2 C10 120.89(16) . . ?
C3 C2 C1 118.12(17) . . ?
C3 C2 C10 121.00(17) . . ?
C2 C3 H3 117.4 . . ?
C2 C3 C4 125.20(18) . . ?
C4 C3 H3 117.4 . . ?
C3 C4 C14 120.21(18) . . ?
C5 C4 C3 116.27(17) . . ?
C5 C4 C14 123.45(18) . . ?
C4 C5 H5 118.9 . . ?
C4 C5 C6 122.20(17) . . ?
C6 C5 H5 118.9 . . ?
C1 C6 C7 124.36(17) . . ?
C5 C6 C1 120.75(17) . . ?
C5 C6 C7 114.79(16) . . ?
N1 C7 C6 127.93(16) . . ?
N1 C7 H7 116.0 . . ?
C6 C7 H7 116.0 . . ?
N1 C8 H8A 109.6 . . ?
N1 C8 H8B 109.6 . . ?
N1 C8 C9 110.28(15) . . ?
H8A C8 H8B 108.1 . . ?
C9 C8 H8A 109.6 . . ?
C9 C8 H8B 109.6 . . ?
N2 C9 C8 113.10(15) . . ?
N2 C9 H9A 109.0 . . ?
N2 C9 H9B 109.0 . . ?
C8 C9 H9A 109.0 . . ?
C8 C9 H9B 109.0 . . ?
H9A C9 H9B 107.8 . . ?
C2 C10 C11 110.22(15) . . ?
C12 C10 C2 109.94(15) . . ?
C12 C10 C11 110.39(16) . . ?
C13 C10 C2 112.31(16) . . ?
C13 C10 C11 106.42(17) . . ?
C13 C10 C12 107.47(16) . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C10 C13 H13A 109.5 . . ?
C10 C13 H13B 109.5 . . ?
C10 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C15 C14 C4 109.1(2) . . ?
C15 C14 C16 108.3(2) . . ?
C15 C14 C17 110.2(3) . . ?
C16 C14 C4 110.85(18) . . ?
C17 C14 C4 111.62(18) . . ?
C17 C14 C16 106.7(2) . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C14 C17 H17A 109.5 . . ?
C14 C17 H17B 109.5 . . ?
C14 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
N2 C18 H18A 108.5 . . ?
N2 C18 H18B 108.5 . . ?
H18A C18 H18B 107.5 . . ?
C19 C18 N2 115.01(16) . . ?
C19 C18 H18A 108.5 . . ?
C19 C18 H18B 108.5 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
N2 C20 H20A 108.6 . . ?
N2 C20 H20B 108.6 . . ?
N2 C20 C21 114.64(17) . . ?
H20A C20 H20B 107.6 . . ?
C21 C20 H20A 108.6 . . ?
C21 C20 H20B 108.6 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
N2 C22 H22A 108.4 . . ?
N2 C22 H22B 108.4 . . ?
H22A C22 H22B 107.5 . . ?
C23 C22 N2 115.39(17) . . ?
C23 C22 H22A 108.4 . . ?
C23 C22 H22B 108.4 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
O1 Zn1A N1 93.85(6) . . ?
O1 Zn1A Cl1A 119.37(5) . . ?
O1 Zn1A Cl2A 112.57(4) . . ?
O1 Zn1A I1 112.57(4) . . ?
O1 Zn1A I2 119.37(5) . . ?
N1 Zn1A Cl1A 103.39(5) . . ?
N1 Zn1A Cl2A 115.89(5) . . ?
N1 Zn1A I1 115.89(5) . . ?
N1 Zn1A I2 103.39(5) . . ?
Cl1 C24A H24A 109.4 . . ?
Cl1 C24A H24B 109.4 . . ?
Cl2 C24A Cl1 111.3(4) . . ?
Cl2 C24A H24A 109.4 . . ?
Cl2 C24A H24B 109.4 . . ?
H24A C24A H24B 108.0 . . ?
H24C C24A H24D 108.3 . . ?
Cl3 C24A H24C 109.9 . . ?
Cl3 C24A H24D 109.9 . . ?
Cl3 C24A Cl4 109.1(4) . . ?
Cl4 C24A H24C 109.9 . . ?
Cl4 C24A H24D 109.9 . . ?

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
O1 C1 C2 C3 176.90(17) . . . . ?
O1 C1 C2 C10 -3.2(3) . . . . ?
O1 C1 C6 C5 -177.66(17) . . . . ?
O1 C1 C6 C7 6.1(3) . . . . ?
N1 C8 C9 N2 157.71(15) . . . . ?
C1 C2 C3 C4 1.1(3) . . . . ?
C1 C2 C10 C11 -56.7(2) . . . . ?
C1 C2 C10 C12 65.2(2) . . . . ?
C1 C2 C10 C13 -175.20(18) . . . . ?
C1 C6 C7 N1 -5.9(3) . . . . ?
C2 C1 C6 C5 2.7(3) . . . . ?
C2 C1 C6 C7 -173.49(17) . . . . ?
C2 C3 C4 C5 2.2(3) . . . . ?
C2 C3 C4 C14 179.23(19) . . . . ?
C3 C2 C10 C11 123.1(2) . . . . ?
C3 C2 C10 C12 -115.0(2) . . . . ?
C3 C2 C10 C13 4.6(3) . . . . ?
C3 C4 C5 C6 -3.0(3) . . . . ?
C3 C4 C14 C15 -77.9(3) . . . . ?
C3 C4 C14 C16 41.3(3) . . . . ?
C3 C4 C14 C17 160.1(2) . . . . ?
C4 C5 C6 C1 0.6(3) . . . . ?
C4 C5 C6 C7 177.16(17) . . . . ?
C5 C4 C14 C15 98.9(3) . . . . ?
C5 C4 C14 C16 -141.9(2) . . . . ?
C5 C4 C14 C17 -23.0(3) . . . . ?
C5 C6 C7 N1 177.62(18) . . . . ?
C6 C1 C2 C3 -3.5(3) . . . . ?
C6 C1 C2 C10 176.37(16) . . . . ?
C7 N1 C8 C9 126.08(17) . . . . ?
C8 N1 C7 C6 171.02(17) . . . . ?
C9 N2 C18 C19 60.9(2) . . . . ?
C9 N2 C20 C21 177.30(18) . . . . ?
C9 N2 C22 C23 -67.9(2) . . . . ?
C10 C2 C3 C4 -178.74(18) . . . . ?
C14 C4 C5 C6 -179.94(19) . . . . ?
C18 N2 C9 C8 45.7(2) . . . . ?
C18 N2 C20 C21 -61.7(2) . . . . ?
C18 N2 C22 C23 171.77(18) . . . . ?
C20 N2 C9 C8 166.88(16) . . . . ?
C20 N2 C18 C19 -57.8(2) . . . . ?
C20 N2 C22 C23 50.5(2) . . . . ?
C22 N2 C9 C8 -72.12(19) . . . . ?
C22 N2 C18 C19 -179.20(17) . . . . ?
C22 N2 C20 C21 57.0(2) . . . . ?
Zn1A O1 C1 C2 175.49(13) . . . . ?
Zn1A O1 C1 C6 -4.1(3) . . . . ?
Zn1A N1 C7 C6 3.3(3) . . . . ?
Zn1A N1 C8 C9 -66.00(18) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
