# 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 2020

####################################################################### 
# 
# 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_znh2lsal
_database_code_depnum_ccdc_archive 'CCDC 1846031'
loop_
_audit_author_name
_audit_author_address
'Nattamai S. P. Bhuvanesh'
;Chemistry Texas A&M University
United States of America
;
_audit_update_record             
;
2018-05-29 deposited with the CCDC.	2020-05-20 downloaded from the CCDC.
;
_audit_creation_date             2018-05-15
_audit_creation_method           
;
Olex2 1.2-beta
(compiled 2018.04.26 svn.r3504 for OlexSys, GUI svn.r5492)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C38 H26 N4 O2 Zn, C5 H5 N'
_chemical_formula_sum            'C43 H31 N5 O2 Zn'
_chemical_formula_weight         715.10
_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 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn -1.5491 0.6778 '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                   10.6126(3)
_cell_length_b                   30.5317(10)
_cell_length_c                   11.0273(3)
_cell_angle_alpha                90
_cell_angle_beta                 111.0380(10)
_cell_angle_gamma                90
_cell_volume                     3334.90(17)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9850
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      70.001
_cell_measurement_theta_min      4.534
_shelx_estimated_absorpt_T_max   0.931
_shelx_estimated_absorpt_T_min   0.894
_exptl_absorpt_coefficient_mu    1.397
_exptl_absorpt_correction_T_max  0.7533
_exptl_absorpt_correction_T_min  0.6496
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1137 before and 0.0631 after correction. The Ratio of minimum to maximum transmission is 0.8623. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            brown
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.424
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1480
_exptl_crystal_size_max          0.082
_exptl_crystal_size_mid          0.076
_exptl_crystal_size_min          0.052
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0475
_diffrn_reflns_av_unetI/netI     0.0237
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_k_min       -37
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            52205
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         70.133
_diffrn_reflns_theta_min         2.895
_diffrn_ambient_temperature      100.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_diffrn_special_details          ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5535
_reflns_number_total             6321
_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 V8.38A (2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.258
_refine_diff_density_min         -0.440
_refine_diff_density_rms         0.053
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     460
_refine_ls_number_reflns         6321
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0396
_refine_ls_R_factor_gt           0.0324
_refine_ls_restrained_S_all      1.061
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0242P)²+3.2160P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0706
_refine_ls_wR_factor_ref         0.0740
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C4(H4), C5(H5), C6(H6), C7(H7), C8(H8), C11(H11), C12(H12), C13(H13),
 C14(H14), C17(H17), C18(H18), C20(H20), C26(H26), C27(H27), C28(H28), C29(H29),
  C30(H30), C31(H31), C32(H32), C33(H33), C34(H34), C35(H35), C36(H36),
 C37(H37), C38(H38), C39(H39), C41(H41), C42(H42), C43(H43), C44(H44)
;
_atom_sites_solution_hydrogens   geom
_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 0.98014(2) 0.69658(2) 0.67492(2) 0.01269(7) Uani 1 1 d . . . . .
O1 O 1.13997(13) 0.67128(4) 0.81146(12) 0.0183(3) Uani 1 1 d . . . . .
O2 O 1.08562(13) 0.74372(4) 0.63263(12) 0.0174(3) Uani 1 1 d . . . . .
N1 N 0.89138(15) 0.63437(5) 0.64375(14) 0.0129(3) Uani 1 1 d . . . . .
N2 N 0.83055(15) 0.70419(5) 0.49110(14) 0.0128(3) Uani 1 1 d . . . . .
N3 N 0.89703(15) 0.72956(5) 0.79412(15) 0.0160(3) Uani 1 1 d . . . . .
N4 N 0.25189(15) 0.49669(5) 0.31819(14) 0.0155(3) Uani 1 1 d . . . . .
C1 C 0.94070(18) 0.59943(6) 0.71108(17) 0.0140(4) Uani 1 1 d . . . . .
H1 H 0.887180 0.573633 0.689616 0.017 Uiso 1 1 calc R . . . .
C2 C 1.06934(18) 0.59638(6) 0.81535(17) 0.0139(4) Uani 1 1 d . . . . .
C3 C 1.16186(18) 0.63216(6) 0.85953(17) 0.0144(4) Uani 1 1 d . . . . .
C4 C 1.28602(19) 0.62326(6) 0.96313(17) 0.0174(4) Uani 1 1 d . . . . .
H4 H 1.350453 0.646096 0.994001 0.021 Uiso 1 1 calc R . . . .
C5 C 1.31498(19) 0.58258(6) 1.01948(17) 0.0182(4) Uani 1 1 d . . . . .
H5 H 1.398548 0.577908 1.088589 0.022 Uiso 1 1 calc R . . . .
C6 C 1.2230(2) 0.54774(6) 0.97659(18) 0.0183(4) Uani 1 1 d . . . . .
H6 H 1.243471 0.519766 1.016579 0.022 Uiso 1 1 calc R . . . .
C7 C 1.10289(19) 0.55486(6) 0.87575(17) 0.0164(4) Uani 1 1 d . . . . .
H7 H 1.040818 0.531338 0.845826 0.020 Uiso 1 1 calc R . . . .
C8 C 0.82957(18) 0.73314(6) 0.40443(16) 0.0126(3) Uani 1 1 d . . . . .
H8 H 0.754700 0.733001 0.324726 0.015 Uiso 1 1 calc R . . . .
C9 C 0.93271(18) 0.76532(6) 0.41965(16) 0.0134(4) Uani 1 1 d . . . . .
C10 C 1.05294(18) 0.76930(6) 0.53130(17) 0.0142(4) Uani 1 1 d . . . . .
C11 C 1.14362(19) 0.80323(6) 0.52969(18) 0.0194(4) Uani 1 1 d . . . . .
H11 H 1.222752 0.807560 0.604200 0.023 Uiso 1 1 calc R . . . .
C12 C 1.1207(2) 0.83002(6) 0.42389(19) 0.0210(4) Uani 1 1 d . . . . .
H12 H 1.184368 0.852182 0.426225 0.025 Uiso 1 1 calc R . . . .
C13 C 1.0043(2) 0.82505(6) 0.31222(18) 0.0192(4) Uani 1 1 d . . . . .
H13 H 0.989447 0.843182 0.238374 0.023 Uiso 1 1 calc R . . . .
C14 C 0.91234(19) 0.79341(6) 0.31218(17) 0.0163(4) Uani 1 1 d . . . . .
H14 H 0.832515 0.790266 0.237642 0.020 Uiso 1 1 calc R . . . .
C15 C 0.76308(18) 0.63381(6) 0.54206(16) 0.0131(3) Uani 1 1 d . . . . .
C16 C 0.72929(18) 0.67147(6) 0.46248(17) 0.0129(3) Uani 1 1 d . . . . .
C17 C 0.60267(18) 0.67387(6) 0.36285(17) 0.0143(4) Uani 1 1 d . . . . .
H17 H 0.578729 0.699222 0.309507 0.017 Uiso 1 1 calc R . . . .
C18 C 0.51210(18) 0.63954(6) 0.34152(17) 0.0148(4) Uani 1 1 d . . . . .
H18 H 0.425988 0.641676 0.274308 0.018 Uiso 1 1 calc R . . . .
C19 C 0.54619(18) 0.60171(6) 0.41804(17) 0.0142(4) Uani 1 1 d . . . . .
C20 C 0.67134(18) 0.59919(6) 0.51751(17) 0.0147(4) Uani 1 1 d . . . . .
H20 H 0.694885 0.573551 0.569620 0.018 Uiso 1 1 calc R . . . .
C21 C 0.44865(18) 0.56440(6) 0.39069(16) 0.0139(4) Uani 1 1 d . . . . .
C22 C 0.47041(18) 0.52623(6) 0.32913(16) 0.0138(4) Uani 1 1 d . . . . .
C23 C 0.36596(18) 0.49352(6) 0.29220(16) 0.0141(4) Uani 1 1 d . . . . .
C24 C 0.23620(18) 0.53191(6) 0.38477(17) 0.0148(4) Uani 1 1 d . . . . .
C25 C 0.33208(18) 0.56720(6) 0.42296(16) 0.0144(4) Uani 1 1 d . . . . .
C26 C 0.58906(19) 0.51848(6) 0.29983(18) 0.0180(4) Uani 1 1 d . . . . .
H26 H 0.659338 0.539653 0.323933 0.022 Uiso 1 1 calc R . . . .
C27 C 0.6032(2) 0.48135(6) 0.23809(19) 0.0210(4) Uani 1 1 d . . . . .
H27 H 0.683837 0.476582 0.221276 0.025 Uiso 1 1 calc R . . . .
C28 C 0.4984(2) 0.44955(6) 0.19836(18) 0.0209(4) Uani 1 1 d . . . . .
H28 H 0.508515 0.424054 0.153301 0.025 Uiso 1 1 calc R . . . .
C29 C 0.3837(2) 0.45548(6) 0.22463(18) 0.0176(4) Uani 1 1 d . . . . .
H29 H 0.314330 0.434012 0.197619 0.021 Uiso 1 1 calc R . . . .
C30 C 0.11931(19) 0.53409(6) 0.41968(18) 0.0190(4) Uani 1 1 d . . . . .
H30 H 0.053832 0.511400 0.392979 0.023 Uiso 1 1 calc R . . . .
C31 C 0.1002(2) 0.56804(6) 0.49035(19) 0.0216(4) Uani 1 1 d . . . . .
H31 H 0.022173 0.568735 0.513376 0.026 Uiso 1 1 calc R . . . .
C32 C 0.1964(2) 0.60275(6) 0.53051(19) 0.0215(4) Uani 1 1 d . . . . .
H32 H 0.182906 0.626111 0.581435 0.026 Uiso 1 1 calc R . . . .
C33 C 0.30724(19) 0.60252(6) 0.49618(17) 0.0172(4) Uani 1 1 d . . . . .
H33 H 0.369166 0.626239 0.521308 0.021 Uiso 1 1 calc R . . . .
C34 C 0.9539(2) 0.72591(6) 0.92396(18) 0.0201(4) Uani 1 1 d . . . . .
H34 H 1.026467 0.705922 0.959647 0.024 Uiso 1 1 calc R . . . .
C35 C 0.9107(2) 0.75013(7) 1.00733(19) 0.0251(4) Uani 1 1 d . . . . .
H35 H 0.953130 0.746980 1.098761 0.030 Uiso 1 1 calc R . . . .
C36 C 0.8046(2) 0.77912(7) 0.9554(2) 0.0242(4) Uani 1 1 d . . . . .
H36 H 0.772621 0.795954 1.010849 0.029 Uiso 1 1 calc R . . . .
C37 C 0.7454(2) 0.78333(6) 0.8218(2) 0.0225(4) Uani 1 1 d . . . . .
H37 H 0.672807 0.803115 0.783787 0.027 Uiso 1 1 calc R . . . .
C38 C 0.7949(2) 0.75796(6) 0.74545(19) 0.0204(4) Uani 1 1 d . . . . .
H38 H 0.754650 0.760762 0.653733 0.024 Uiso 1 1 calc R . . . .
C39 C 0.9148(2) 0.63549(6) 0.2540(2) 0.0234(4) Uani 1 1 d . . . . .
H39 H 0.915879 0.657703 0.314693 0.028 Uiso 1 1 calc R . . . .
N40 N 1.01331(18) 0.63566(6) 0.20481(17) 0.0249(4) Uani 1 1 d . . . . .
C41 C 1.0101(2) 0.60335(7) 0.1216(2) 0.0244(4) Uani 1 1 d . . . . .
H41 H 1.079140 0.602520 0.085647 0.029 Uiso 1 1 calc R . . . .
C42 C 0.9120(2) 0.57115(7) 0.08507(19) 0.0237(4) Uani 1 1 d . . . . .
H42 H 0.914714 0.548680 0.026463 0.028 Uiso 1 1 calc R . . . .
C43 C 0.8100(2) 0.57221(6) 0.1353(2) 0.0230(4) Uani 1 1 d . . . . .
H43 H 0.740213 0.550867 0.110719 0.028 Uiso 1 1 calc R . . . .
C44 C 0.8121(2) 0.60508(7) 0.2220(2) 0.0237(4) Uani 1 1 d . . . . .
H44 H 0.743945 0.606695 0.258930 0.028 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 O1 1.9766(13) . ?
Zn1 O2 1.9791(13) . ?
Zn1 N1 2.0932(15) . ?
Zn1 N2 2.0911(14) . ?
Zn1 N3 2.0860(15) . ?
O1 C3 1.294(2) . ?
O2 C10 1.304(2) . ?
N1 C1 1.298(2) . ?
N1 C15 1.420(2) . ?
N2 C8 1.299(2) . ?
N2 C16 1.417(2) . ?
N3 C34 1.344(2) . ?
N3 C38 1.340(2) . ?
N4 C23 1.344(2) . ?
N4 C24 1.346(2) . ?
C1 H1 0.9500 . ?
C1 C2 1.438(2) . ?
C2 C3 1.432(2) . ?
C2 C7 1.417(2) . ?
C3 C4 1.426(2) . ?
C4 H4 0.9500 . ?
C4 C5 1.373(3) . ?
C5 H5 0.9500 . ?
C5 C6 1.406(3) . ?
C6 H6 0.9500 . ?
C6 C7 1.375(3) . ?
C7 H7 0.9500 . ?
C8 H8 0.9500 . ?
C8 C9 1.435(2) . ?
C9 C10 1.425(2) . ?
C9 C14 1.415(2) . ?
C10 C11 1.418(2) . ?
C11 H11 0.9500 . ?
C11 C12 1.373(3) . ?
C12 H12 0.9500 . ?
C12 C13 1.405(3) . ?
C13 H13 0.9500 . ?
C13 C14 1.373(3) . ?
C14 H14 0.9500 . ?
C15 C16 1.413(2) . ?
C15 C20 1.396(2) . ?
C16 C17 1.399(2) . ?
C17 H17 0.9500 . ?
C17 C18 1.384(2) . ?
C18 H18 0.9500 . ?
C18 C19 1.399(2) . ?
C19 C20 1.388(3) . ?
C19 C21 1.495(2) . ?
C20 H20 0.9500 . ?
C21 C22 1.409(2) . ?
C21 C25 1.407(3) . ?
C22 C23 1.438(2) . ?
C22 C26 1.428(3) . ?
C23 C29 1.428(2) . ?
C24 C25 1.438(2) . ?
C24 C30 1.426(3) . ?
C25 C33 1.427(2) . ?
C26 H26 0.9500 . ?
C26 C27 1.358(3) . ?
C27 H27 0.9500 . ?
C27 C28 1.422(3) . ?
C28 H28 0.9500 . ?
C28 C29 1.361(3) . ?
C29 H29 0.9500 . ?
C30 H30 0.9500 . ?
C30 C31 1.355(3) . ?
C31 H31 0.9500 . ?
C31 C32 1.427(3) . ?
C32 H32 0.9500 . ?
C32 C33 1.359(3) . ?
C33 H33 0.9500 . ?
C34 H34 0.9500 . ?
C34 C35 1.380(3) . ?
C35 H35 0.9500 . ?
C35 C36 1.385(3) . ?
C36 H36 0.9500 . ?
C36 C37 1.384(3) . ?
C37 H37 0.9500 . ?
C37 C38 1.379(3) . ?
C38 H38 0.9500 . ?
C39 H39 0.9500 . ?
C39 N40 1.339(3) . ?
C39 C44 1.378(3) . ?
N40 C41 1.339(3) . ?
C41 H41 0.9500 . ?
C41 C42 1.383(3) . ?
C42 H42 0.9500 . ?
C42 C43 1.382(3) . ?
C43 H43 0.9500 . ?
C43 C44 1.381(3) . ?
C44 H44 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Zn1 O2 93.46(5) . . ?
O1 Zn1 N1 89.02(5) . . ?
O1 Zn1 N2 157.98(6) . . ?
O1 Zn1 N3 98.62(6) . . ?
O2 Zn1 N1 151.70(6) . . ?
O2 Zn1 N2 89.29(5) . . ?
O2 Zn1 N3 101.56(6) . . ?
N2 Zn1 N1 78.54(6) . . ?
N3 Zn1 N1 105.92(6) . . ?
N3 Zn1 N2 102.22(6) . . ?
C3 O1 Zn1 130.67(12) . . ?
C10 O2 Zn1 129.68(11) . . ?
C1 N1 Zn1 125.92(12) . . ?
C1 N1 C15 121.17(15) . . ?
C15 N1 Zn1 112.83(11) . . ?
C8 N2 Zn1 126.26(12) . . ?
C8 N2 C16 120.70(15) . . ?
C16 N2 Zn1 112.87(11) . . ?
C34 N3 Zn1 120.10(13) . . ?
C38 N3 Zn1 121.59(12) . . ?
C38 N3 C34 118.01(16) . . ?
C23 N4 C24 118.12(15) . . ?
N1 C1 H1 117.2 . . ?
N1 C1 C2 125.65(16) . . ?
C2 C1 H1 117.2 . . ?
C3 C2 C1 124.11(16) . . ?
C7 C2 C1 116.11(16) . . ?
C7 C2 C3 119.79(16) . . ?
O1 C3 C2 124.37(16) . . ?
O1 C3 C4 118.85(16) . . ?
C4 C3 C2 116.77(16) . . ?
C3 C4 H4 119.1 . . ?
C5 C4 C3 121.81(17) . . ?
C5 C4 H4 119.1 . . ?
C4 C5 H5 119.5 . . ?
C4 C5 C6 121.10(17) . . ?
C6 C5 H5 119.5 . . ?
C5 C6 H6 120.6 . . ?
C7 C6 C5 118.85(17) . . ?
C7 C6 H6 120.6 . . ?
C2 C7 H7 119.2 . . ?
C6 C7 C2 121.68(17) . . ?
C6 C7 H7 119.2 . . ?
N2 C8 H8 117.4 . . ?
N2 C8 C9 125.13(16) . . ?
C9 C8 H8 117.4 . . ?
C10 C9 C8 124.62(16) . . ?
C14 C9 C8 115.86(16) . . ?
C14 C9 C10 119.48(16) . . ?
O2 C10 C9 124.71(16) . . ?
O2 C10 C11 118.37(16) . . ?
C11 C10 C9 116.91(16) . . ?
C10 C11 H11 118.9 . . ?
C12 C11 C10 122.12(17) . . ?
C12 C11 H11 118.9 . . ?
C11 C12 H12 119.6 . . ?
C11 C12 C13 120.80(17) . . ?
C13 C12 H12 119.6 . . ?
C12 C13 H13 120.7 . . ?
C14 C13 C12 118.53(17) . . ?
C14 C13 H13 120.7 . . ?
C9 C14 H14 119.0 . . ?
C13 C14 C9 122.09(17) . . ?
C13 C14 H14 119.0 . . ?
C16 C15 N1 116.01(15) . . ?
C20 C15 N1 124.52(16) . . ?
C20 C15 C16 119.47(16) . . ?
C15 C16 N2 115.62(15) . . ?
C17 C16 N2 125.14(16) . . ?
C17 C16 C15 119.24(16) . . ?
C16 C17 H17 119.8 . . ?
C18 C17 C16 120.42(16) . . ?
C18 C17 H17 119.8 . . ?
C17 C18 H18 119.7 . . ?
C17 C18 C19 120.61(17) . . ?
C19 C18 H18 119.7 . . ?
C18 C19 C21 119.79(16) . . ?
C20 C19 C18 119.28(16) . . ?
C20 C19 C21 120.92(16) . . ?
C15 C20 H20 119.5 . . ?
C19 C20 C15 120.94(16) . . ?
C19 C20 H20 119.5 . . ?
C22 C21 C19 120.40(16) . . ?
C25 C21 C19 120.69(16) . . ?
C25 C21 C22 118.89(16) . . ?
C21 C22 C23 117.90(16) . . ?
C21 C22 C26 123.82(17) . . ?
C26 C22 C23 118.27(16) . . ?
N4 C23 C22 123.47(16) . . ?
N4 C23 C29 117.84(16) . . ?
C29 C23 C22 118.69(16) . . ?
N4 C24 C25 123.06(17) . . ?
N4 C24 C30 118.34(16) . . ?
C30 C24 C25 118.60(16) . . ?
C21 C25 C24 118.32(16) . . ?
C21 C25 C33 123.14(17) . . ?
C33 C25 C24 118.49(17) . . ?
C22 C26 H26 119.4 . . ?
C27 C26 C22 121.12(18) . . ?
C27 C26 H26 119.4 . . ?
C26 C27 H27 119.7 . . ?
C26 C27 C28 120.66(18) . . ?
C28 C27 H27 119.7 . . ?
C27 C28 H28 119.9 . . ?
C29 C28 C27 120.25(17) . . ?
C29 C28 H28 119.9 . . ?
C23 C29 H29 119.5 . . ?
C28 C29 C23 120.97(17) . . ?
C28 C29 H29 119.5 . . ?
C24 C30 H30 119.5 . . ?
C31 C30 C24 120.99(18) . . ?
C31 C30 H30 119.5 . . ?
C30 C31 H31 119.7 . . ?
C30 C31 C32 120.58(18) . . ?
C32 C31 H31 119.7 . . ?
C31 C32 H32 119.9 . . ?
C33 C32 C31 120.25(18) . . ?
C33 C32 H32 119.9 . . ?
C25 C33 H33 119.5 . . ?
C32 C33 C25 121.05(17) . . ?
C32 C33 H33 119.5 . . ?
N3 C34 H34 118.8 . . ?
N3 C34 C35 122.39(18) . . ?
C35 C34 H34 118.8 . . ?
C34 C35 H35 120.6 . . ?
C34 C35 C36 118.83(19) . . ?
C36 C35 H35 120.6 . . ?
C35 C36 H36 120.3 . . ?
C37 C36 C35 119.37(18) . . ?
C37 C36 H36 120.3 . . ?
C36 C37 H37 121.0 . . ?
C38 C37 C36 118.08(19) . . ?
C38 C37 H37 121.0 . . ?
N3 C38 C37 123.32(18) . . ?
N3 C38 H38 118.3 . . ?
C37 C38 H38 118.3 . . ?
N40 C39 H39 118.0 . . ?
N40 C39 C44 124.02(18) . . ?
C44 C39 H39 118.0 . . ?
C39 N40 C41 116.32(17) . . ?
N40 C41 H41 118.2 . . ?
N40 C41 C42 123.66(19) . . ?
C42 C41 H41 118.2 . . ?
C41 C42 H42 120.6 . . ?
C43 C42 C41 118.88(18) . . ?
C43 C42 H42 120.6 . . ?
C42 C43 H43 120.8 . . ?
C44 C43 C42 118.31(19) . . ?
C44 C43 H43 120.8 . . ?
C39 C44 C43 118.77(19) . . ?
C39 C44 H44 120.6 . . ?
C43 C44 H44 120.6 . . ?

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 O1 C3 C2 3.2(3) . . . . ?
Zn1 O1 C3 C4 -177.12(12) . . . . ?
Zn1 O2 C10 C9 -6.3(3) . . . . ?
Zn1 O2 C10 C11 174.78(13) . . . . ?
Zn1 N1 C1 C2 -3.7(3) . . . . ?
Zn1 N1 C15 C16 12.68(18) . . . . ?
Zn1 N1 C15 C20 -167.15(14) . . . . ?
Zn1 N2 C8 C9 0.3(2) . . . . ?
Zn1 N2 C16 C15 -16.69(18) . . . . ?
Zn1 N2 C16 C17 163.95(14) . . . . ?
Zn1 N3 C34 C35 173.84(15) . . . . ?
Zn1 N3 C38 C37 -173.91(15) . . . . ?
O1 C3 C4 C5 179.27(17) . . . . ?
O2 C10 C11 C12 176.23(18) . . . . ?
N1 C1 C2 C3 0.0(3) . . . . ?
N1 C1 C2 C7 179.91(17) . . . . ?
N1 C15 C16 N2 2.6(2) . . . . ?
N1 C15 C16 C17 -177.96(15) . . . . ?
N1 C15 C20 C19 178.26(16) . . . . ?
N2 C8 C9 C10 1.7(3) . . . . ?
N2 C8 C9 C14 179.22(16) . . . . ?
N2 C16 C17 C18 178.62(16) . . . . ?
N3 C34 C35 C36 0.3(3) . . . . ?
N4 C23 C29 C28 -178.13(17) . . . . ?
N4 C24 C25 C21 -1.0(3) . . . . ?
N4 C24 C25 C33 -178.48(16) . . . . ?
N4 C24 C30 C31 177.84(17) . . . . ?
C1 N1 C15 C16 -170.30(16) . . . . ?
C1 N1 C15 C20 9.9(3) . . . . ?
C1 C2 C3 O1 0.5(3) . . . . ?
C1 C2 C3 C4 -179.19(16) . . . . ?
C1 C2 C7 C6 180.00(17) . . . . ?
C2 C3 C4 C5 -1.0(3) . . . . ?
C3 C2 C7 C6 -0.1(3) . . . . ?
C3 C4 C5 C6 0.3(3) . . . . ?
C4 C5 C6 C7 0.5(3) . . . . ?
C5 C6 C7 C2 -0.7(3) . . . . ?
C7 C2 C3 O1 -179.41(16) . . . . ?
C7 C2 C3 C4 0.9(2) . . . . ?
C8 N2 C16 C15 158.93(16) . . . . ?
C8 N2 C16 C17 -20.4(3) . . . . ?
C8 C9 C10 O2 1.3(3) . . . . ?
C8 C9 C10 C11 -179.75(17) . . . . ?
C8 C9 C14 C13 -178.55(17) . . . . ?
C9 C10 C11 C12 -2.7(3) . . . . ?
C10 C9 C14 C13 -0.9(3) . . . . ?
C10 C11 C12 C13 0.7(3) . . . . ?
C11 C12 C13 C14 1.4(3) . . . . ?
C12 C13 C14 C9 -1.2(3) . . . . ?
C14 C9 C10 O2 -176.10(17) . . . . ?
C14 C9 C10 C11 2.8(2) . . . . ?
C15 N1 C1 C2 179.73(16) . . . . ?
C15 C16 C17 C18 -0.7(3) . . . . ?
C16 N2 C8 C9 -174.71(16) . . . . ?
C16 C15 C20 C19 -1.6(3) . . . . ?
C16 C17 C18 C19 -0.8(3) . . . . ?
C17 C18 C19 C20 1.1(3) . . . . ?
C17 C18 C19 C21 -178.03(16) . . . . ?
C18 C19 C20 C15 0.1(3) . . . . ?
C18 C19 C21 C22 104.9(2) . . . . ?
C18 C19 C21 C25 -73.5(2) . . . . ?
C19 C21 C22 C23 -173.16(15) . . . . ?
C19 C21 C22 C26 5.9(3) . . . . ?
C19 C21 C25 C24 174.91(15) . . . . ?
C19 C21 C25 C33 -7.7(3) . . . . ?
C20 C15 C16 N2 -177.52(15) . . . . ?
C20 C15 C16 C17 1.9(3) . . . . ?
C20 C19 C21 C22 -74.2(2) . . . . ?
C20 C19 C21 C25 107.3(2) . . . . ?
C21 C19 C20 C15 179.21(16) . . . . ?
C21 C22 C23 N4 -2.9(3) . . . . ?
C21 C22 C23 C29 177.30(16) . . . . ?
C21 C22 C26 C27 -178.76(17) . . . . ?
C21 C25 C33 C32 -176.72(18) . . . . ?
C22 C21 C25 C24 -3.5(2) . . . . ?
C22 C21 C25 C33 173.88(16) . . . . ?
C22 C23 C29 C28 1.7(3) . . . . ?
C22 C26 C27 C28 1.4(3) . . . . ?
C23 N4 C24 C25 3.5(3) . . . . ?
C23 N4 C24 C30 -176.13(16) . . . . ?
C23 C22 C26 C27 0.3(3) . . . . ?
C24 N4 C23 C22 -1.5(3) . . . . ?
C24 N4 C23 C29 178.31(16) . . . . ?
C24 C25 C33 C32 0.7(3) . . . . ?
C24 C30 C31 C32 0.6(3) . . . . ?
C25 C21 C22 C23 5.3(2) . . . . ?
C25 C21 C22 C26 -175.61(16) . . . . ?
C25 C24 C30 C31 -1.8(3) . . . . ?
C26 C22 C23 N4 177.96(16) . . . . ?
C26 C22 C23 C29 -1.9(2) . . . . ?
C26 C27 C28 C29 -1.6(3) . . . . ?
C27 C28 C29 C23 0.0(3) . . . . ?
C30 C24 C25 C21 178.64(16) . . . . ?
C30 C24 C25 C33 1.1(2) . . . . ?
C30 C31 C32 C33 1.2(3) . . . . ?
C31 C32 C33 C25 -1.8(3) . . . . ?
C34 N3 C38 C37 -0.3(3) . . . . ?
C34 C35 C36 C37 -0.5(3) . . . . ?
C35 C36 C37 C38 0.4(3) . . . . ?
C36 C37 C38 N3 0.0(3) . . . . ?
C38 N3 C34 C35 0.1(3) . . . . ?
C39 N40 C41 C42 0.5(3) . . . . ?
N40 C39 C44 C43 0.9(3) . . . . ?
N40 C41 C42 C43 0.8(3) . . . . ?
C41 C42 C43 C44 -1.2(3) . . . . ?
C42 C43 C44 C39 0.5(3) . . . . ?
C44 C39 N40 C41 -1.3(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
