# Electronic Supplementary Material (ESI) for Materials Horizons.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# 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_tpapy-zncl-lc_auto
_database_code_depnum_ccdc_archive 'CCDC 2267984'
loop_
_audit_author_name
_audit_author_address
'Xinsong Lin'
;Florida State University
United States of America
;
_audit_update_record             
;
2023-06-06 deposited with the CCDC.	2024-04-11 downloaded from the CCDC.
;
_audit_creation_date             2022-08-19
_audit_creation_method           
;
Olex2 1.3-ac4
(compiled 2020.11.27 svn.r5f609507 for Rigaku Oxford Diffraction, GUI svn.r6214)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C46 H36 Cl2 N4 Zn'
_chemical_formula_sum            'C46 H36 Cl2 N4 Zn'
_chemical_formula_weight         781.06
_chemical_melting_point          ?
_chemical_oxdiff_formula         CHNZnCl
_chemical_oxdiff_usercomment     150
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'
Cl Cl 0.3639 0.7018 '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'
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/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                   21.9901(3)
_cell_length_b                   11.7699(2)
_cell_length_c                   15.3428(2)
_cell_angle_alpha                90
_cell_angle_beta                 106.6460(10)
_cell_angle_gamma                90
_cell_volume                     3804.63(10)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    28286
_cell_measurement_temperature    149.95(15)
_cell_measurement_theta_max      77.7220
_cell_measurement_theta_min      4.1790
_shelx_estimated_absorpt_T_max   0.931
_shelx_estimated_absorpt_T_min   0.397
_exptl_absorpt_coefficient_mu    2.483
_exptl_absorpt_correction_T_max  0.620
_exptl_absorpt_correction_T_min  0.059
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.61a (Rigaku Oxford Diffraction, 2022)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear whiteish colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   whiteish
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.364
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1616
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1 0 0 0.0194
-1 0 0 0.0094
0 0 -1 0.2579
0 -1 0 0.2040
0 -1 -1 0.1053
0 1 1 0.1643
-2 -1 5 0.1362
2 5 -1 0.1804
4 4 -5 0.2381

_exptl_crystal_size_max          0.457
_exptl_crystal_size_mid          0.279
_exptl_crystal_size_min          0.029
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
0.9978 -0.0022 0.0025 -0.0029 0.0721 -0.0112
-0.9978 0.0022 -0.0025 0.0029 -0.0721 0.0112
0.0127 -0.0013 -0.9977 0.0778 -0.0359 -0.0595
-0.0185 -0.9934 -0.0065 0.0844 0.0174 0.0973
-0.0058 -0.9948 -1.0043 0.1622 -0.0185 0.0379
0.0058 0.9948 1.0043 -0.1622 0.0185 -0.0379
-2.0777 -0.9825 4.9773 -0.2986 0.0526 0.4171
2.1008 4.9616 -0.9602 -0.3502 0.0214 -0.5686
4.1288 3.9585 -4.9527 0.0396 0.0395 -0.7315

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0623
_diffrn_reflns_av_unetI/netI     0.0300
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.942
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            46301
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.942
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         82.935
_diffrn_reflns_theta_min         4.303
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      149.95(15)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.942
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -42.00  24.00   0.50    0.99    --  -48.74  55.00 -97.00  132
  2  ω   -121.00 -35.00   0.50    0.99    --  -48.74 -55.00 119.00  172
  3  ω    -22.00  62.00   0.50    0.99    --   48.74 -55.00 119.00  168
  4  ω     36.00 121.00   0.50    0.99    --   48.74  55.00 -97.00  170
  5  ω   -158.00 -73.00   0.50    4.50    --  -86.25 -55.00 119.00  170
  6  ω    -42.00 -14.00   0.50    4.50    --  -86.25  55.00 -97.00   56
  7  ω     95.00 178.00   0.50    4.50    --  107.75  55.00 -97.00  166
  8  ω     36.00  84.00   0.50    4.50    --  107.75 -55.00 119.00   96
  9  ω   -118.00 -87.00   0.50    0.99    --  -48.74-125.00-120.00   62
 10  ω   -118.00 -87.00   0.50    0.99    --  -48.74-125.00   0.00   62
 11  ω    -19.00  24.00   0.50    0.99    --  -48.74  37.00  30.00   86
 12  ω    -19.00  24.00   0.50    0.99    --  -48.74  37.00  60.00   86
 13  ω     36.00  71.00   0.50    4.50    --  107.75 -45.00-180.00   70
 14  ω     36.00  71.00   0.50    4.50    --  107.75 -45.00 -30.00   70
 15  ω     36.00 166.00   0.50    4.50    --  107.75   0.00  30.00  260
 16  ω     36.00 106.00   0.50    4.50    --  107.75 -94.00  60.00  140
 17  ω     36.00 166.00   0.50    4.50    --  107.75   0.00-180.00  260
 18  ω     36.00 106.00   0.50    4.50    --  107.75 -94.00-150.00  140
 19  ω     93.00 178.00   0.50    4.50    --  107.75  61.00-180.00  170
 20  ω    100.00 164.00   0.50    4.50    --  107.75   0.00 -90.00  128
 21  ω     36.00  94.00   0.50    4.50    --  107.75 -61.00 -30.00  116
 22  ω     36.00  74.00   0.50    4.50    --  107.75 -61.00  60.00   76
 23  ω     97.00 139.00   0.50    4.50    --  107.75  45.00 150.00   84
 24  ω     46.00  71.00   0.50    4.50    --  107.75 -45.00  60.00   50
 25  ω     50.00  93.00   0.50    4.50    --  107.75 -61.00-180.00   86
 26  ω     36.00  61.00   0.50    4.50    --  107.75 -45.00-150.00   50
 27  ω    129.00 177.00   0.50    4.50    --  107.75  15.00  30.00   96
 28  ω    126.00 178.00   0.50    4.50    --  107.75  45.00-150.00  104
 29  ω     44.00  71.00   0.50    4.50    --  107.75 -45.00   0.00   54
 30  ω     36.00  67.00   0.50    4.50    --  107.75 -45.00 -60.00   62
 31  ω    140.00 174.00   0.50    4.50    --  107.75 125.00  90.00   68
 32  ω     56.00 105.00   0.50    4.50    --  107.75 -94.00 120.00   98
 33  ω     36.00  68.00   0.50    4.50    --  107.75 -45.00 -90.00   64
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0028671000
_diffrn_orient_matrix_UB_12      -0.0844334000
_diffrn_orient_matrix_UB_13      -0.0778645000
_diffrn_orient_matrix_UB_21      0.0721747000
_diffrn_orient_matrix_UB_22      -0.0190971000
_diffrn_orient_matrix_UB_23      0.0369286000
_diffrn_orient_matrix_UB_31      -0.0115750000
_diffrn_orient_matrix_UB_32      -0.0981681000
_diffrn_orient_matrix_UB_33      0.0595905000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7337
_reflns_number_total             8007
_reflns_odcompleteness_completeness 99.83
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     74.33
_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       'CrysAlisPro 1.171.42.61a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.61a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.61a (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 1.3-ac4 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-ac4 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         1.064
_refine_diff_density_min         -0.512
_refine_diff_density_rms         0.080
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.085
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     478
_refine_ls_number_reflns         8007
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0497
_refine_ls_R_factor_gt           0.0471
_refine_ls_restrained_S_all      1.085
_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)+(0.1005P)²+0.7619P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1334
_refine_ls_wR_factor_ref         0.1378
_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), C2(H2), C4(H4), C5(H5), C7(H7), C8(H8), C10(H10), C11(H11), C13(H13),
 C14(H14), C15(H15), C16(H16), C17(H17), C19(H19), C20(H20), C21(H21), C22(H22),
  C23(H23), C24(H24), C25(H25), C27(H27), C28(H28), C30(H30), C31(H31),
 C33(H33), C34(H34), C36(H36), C37(H37), C38(H38), C39(H39), C40(H40), C42(H42),
  C43(H43), C44(H44), C45(H45), C46(H46)
;
_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 0.49643(2) 0.38413(2) 0.29610(2) 0.02496(10) Uani 1 1 d . . . . .
Cl1 Cl 0.50097(2) 0.22873(3) 0.38071(3) 0.03002(12) Uani 1 1 d . . . . .
Cl2 Cl 0.40430(2) 0.46139(3) 0.21697(3) 0.02955(12) Uani 1 1 d . . . . .
N1 N 0.54876(7) 0.35252(13) 0.20792(10) 0.0275(3) Uani 1 1 d . . . . .
N2 N 0.84144(8) 0.34449(15) -0.05009(12) 0.0339(3) Uani 1 1 d . . . . .
N3 N 0.54736(7) 0.50458(13) 0.38244(10) 0.0279(3) Uani 1 1 d . . . . .
N4 N 0.79046(8) 0.95747(15) 0.75417(11) 0.0350(3) Uani 1 1 d . . . . .
C1 C 0.56802(8) 0.48535(15) 0.47297(12) 0.0285(3) Uani 1 1 d . . . . .
H1 H 0.5578 0.4152 0.4959 0.034 Uiso 1 1 calc R U . . .
C2 C 0.60339(8) 0.56368(15) 0.53333(12) 0.0286(3) Uani 1 1 d . . . . .
H2 H 0.6164 0.5473 0.5966 0.034 Uiso 1 1 calc R U . . .
C3 C 0.62013(8) 0.66725(14) 0.50175(12) 0.0271(3) Uani 1 1 d . . . . .
C4 C 0.59773(9) 0.68661(16) 0.40805(13) 0.0326(4) Uani 1 1 d . . . . .
H4 H 0.6069 0.7563 0.3832 0.039 Uiso 1 1 calc R U . . .
C5 C 0.56222(10) 0.60449(15) 0.35166(13) 0.0326(4) Uani 1 1 d . . . . .
H5 H 0.5477 0.6194 0.2882 0.039 Uiso 1 1 calc R U . . .
C6 C 0.66074(8) 0.74938(15) 0.56475(12) 0.0277(3) Uani 1 1 d . . . . .
C7 C 0.66420(9) 0.74821(16) 0.65710(13) 0.0307(4) Uani 1 1 d . . . . .
H7 H 0.6377 0.6977 0.6781 0.037 Uiso 1 1 calc R U . . .
C8 C 0.70531(9) 0.81893(17) 0.71868(13) 0.0320(4) Uani 1 1 d . . . . .
H8 H 0.7061 0.8175 0.7809 0.038 Uiso 1 1 calc R U . . .
C9 C 0.74567(9) 0.89255(15) 0.69003(13) 0.0292(4) Uani 1 1 d . . . . .
C10 C 0.73970(9) 0.89950(16) 0.59727(13) 0.0315(4) Uani 1 1 d . . . . .
H10 H 0.7644 0.9532 0.5760 0.038 Uiso 1 1 calc R U . . .
C11 C 0.69804(9) 0.82884(15) 0.53545(13) 0.0311(4) Uani 1 1 d . . . . .
H11 H 0.6948 0.8345 0.4725 0.037 Uiso 1 1 calc R U . . .
C12 C 0.77982(9) 0.97331(16) 0.84153(13) 0.0323(4) Uani 1 1 d . . . . .
C13 C 0.81526(10) 0.91205(18) 0.91665(15) 0.0386(4) Uani 1 1 d . . . . .
H13 H 0.8486 0.8638 0.9111 0.046 Uiso 1 1 calc R U . . .
C14 C 0.80220(11) 0.9212(2) 0.99846(15) 0.0473(5) Uani 1 1 d . . . . .
H14 H 0.8259 0.8781 1.0492 0.057 Uiso 1 1 calc R U . . .
C15 C 0.75413(11) 0.9936(2) 1.00754(15) 0.0444(5) Uani 1 1 d . . . . .
H15 H 0.7453 1.0008 1.0644 0.053 Uiso 1 1 calc R U . . .
C16 C 0.71923(10) 1.05534(19) 0.93206(16) 0.0411(5) Uani 1 1 d . . . . .
H16 H 0.6863 1.1047 0.9375 0.049 Uiso 1 1 calc R U . . .
C17 C 0.73212(10) 1.04529(18) 0.84994(15) 0.0383(4) Uani 1 1 d . . . . .
H17 H 0.7083 1.0878 0.7989 0.046 Uiso 1 1 calc R U . . .
C18 C 0.85096(9) 0.98580(17) 0.74499(13) 0.0337(4) Uani 1 1 d . . . . .
C19 C 0.88292(10) 1.07941(18) 0.79247(14) 0.0383(4) Uani 1 1 d . . . . .
H19 H 0.8638 1.1227 0.8299 0.046 Uiso 1 1 calc R U . . .
C20 C 0.94204(11) 1.1098(2) 0.78568(17) 0.0477(5) Uani 1 1 d . . . . .
H20 H 0.9635 1.1730 0.8193 0.057 Uiso 1 1 calc R U . . .
C21 C 0.97017(11) 1.0497(3) 0.73072(19) 0.0566(6) Uani 1 1 d . . . . .
H21 H 1.0102 1.0725 0.7246 0.068 Uiso 1 1 calc R U . . .
C22 C 0.93941(12) 0.9558(3) 0.68469(18) 0.0560(6) Uani 1 1 d . . . . .
H22 H 0.9589 0.9133 0.6473 0.067 Uiso 1 1 calc R U . . .
C23 C 0.88063(11) 0.9223(2) 0.69202(16) 0.0437(5) Uani 1 1 d . . . . .
H23 H 0.8606 0.8563 0.6611 0.052 Uiso 1 1 calc R U . . .
C24 C 0.55109(9) 0.42782(15) 0.14300(12) 0.0300(4) Uani 1 1 d . . . . .
H24 H 0.5220 0.4895 0.1310 0.036 Uiso 1 1 calc R U . . .
C25 C 0.59428(9) 0.41904(16) 0.09284(13) 0.0303(4) Uani 1 1 d . . . . .
H25 H 0.5946 0.4741 0.0477 0.036 Uiso 1 1 calc R U . . .
C26 C 0.63720(8) 0.32913(15) 0.10907(12) 0.0267(3) Uani 1 1 d . . . . .
C27 C 0.63229(9) 0.24833(15) 0.17380(13) 0.0294(4) Uani 1 1 d . . . . .
H27 H 0.6593 0.1837 0.1849 0.035 Uiso 1 1 calc R U . . .
C28 C 0.58839(9) 0.26246(15) 0.22143(12) 0.0286(3) Uani 1 1 d . . . . .
H28 H 0.5859 0.2070 0.2653 0.034 Uiso 1 1 calc R U . . .
C29 C 0.68854(8) 0.32404(15) 0.06456(12) 0.0273(3) Uani 1 1 d . . . . .
C30 C 0.67858(8) 0.35766(16) -0.02592(12) 0.0291(3) Uani 1 1 d . . . . .
H30 H 0.6371 0.3782 -0.0615 0.035 Uiso 1 1 calc R U . . .
C31 C 0.72837(9) 0.36130(16) -0.06419(13) 0.0304(4) Uani 1 1 d . . . . .
H31 H 0.7205 0.3817 -0.1264 0.036 Uiso 1 1 calc R U . . .
C32 C 0.79063(8) 0.33510(15) -0.01200(13) 0.0289(3) Uani 1 1 d . . . . .
C33 C 0.80042(8) 0.30144(16) 0.07812(13) 0.0300(4) Uani 1 1 d . . . . .
H33 H 0.8420 0.2833 0.1145 0.036 Uiso 1 1 calc R U . . .
C34 C 0.75009(9) 0.29426(16) 0.11508(12) 0.0298(4) Uani 1 1 d . . . . .
H34 H 0.7575 0.2686 0.1759 0.036 Uiso 1 1 calc R U . . .
C35 C 0.84002(9) 0.42892(17) -0.11741(13) 0.0326(4) Uani 1 1 d . . . . .
C36 C 0.82017(11) 0.53920(18) -0.10714(16) 0.0416(5) Uani 1 1 d . . . . .
H36 H 0.8082 0.5594 -0.0544 0.050 Uiso 1 1 calc R U . . .
C37 C 0.81801(13) 0.61909(19) -0.17403(18) 0.0499(6) Uani 1 1 d . . . . .
H37 H 0.8037 0.6939 -0.1675 0.060 Uiso 1 1 calc R U . . .
C38 C 0.83627(14) 0.5919(2) -0.24968(18) 0.0544(6) Uani 1 1 d . . . . .
H38 H 0.8347 0.6474 -0.2952 0.065 Uiso 1 1 calc R U . . .
C39 C 0.85705(13) 0.4827(2) -0.25924(16) 0.0504(5) Uani 1 1 d . . . . .
H39 H 0.8704 0.4638 -0.3111 0.060 Uiso 1 1 calc R U . . .
C40 C 0.85851(11) 0.40110(19) -0.19402(15) 0.0398(4) Uani 1 1 d . . . . .
H40 H 0.8721 0.3261 -0.2015 0.048 Uiso 1 1 calc R U . . .
C41 C 0.89926(9) 0.28512(17) -0.01140(13) 0.0315(4) Uani 1 1 d . . . . .
C42 C 0.95757(10) 0.3394(2) 0.00249(17) 0.0463(5) Uani 1 1 d . . . . .
H42 H 0.9594 0.4167 -0.0142 0.056 Uiso 1 1 calc R U . . .
C43 C 1.01323(11) 0.2788(3) 0.0411(2) 0.0625(7) Uani 1 1 d . . . . .
H43 H 1.0532 0.3150 0.0501 0.075 Uiso 1 1 calc R U . . .
C44 C 1.01075(12) 0.1656(3) 0.0667(2) 0.0647(8) Uani 1 1 d . . . . .
H44 H 1.0488 0.1253 0.0947 0.078 Uiso 1 1 calc R U . . .
C45 C 0.95269(13) 0.1124(2) 0.05092(18) 0.0511(6) Uani 1 1 d . . . . .
H45 H 0.9508 0.0348 0.0671 0.061 Uiso 1 1 calc R U . . .
C46 C 0.89776(10) 0.17104(18) 0.01199(14) 0.0377(4) Uani 1 1 d . . . . .
H46 H 0.8581 0.1333 0.0008 0.045 Uiso 1 1 calc R U . . .


_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 Cl1 2.2285(4) . ?
Zn1 Cl2 2.2352(4) . ?
Zn1 N1 2.0457(15) . ?
Zn1 N3 2.0418(15) . ?
N1 C24 1.345(2) . ?
N1 C28 1.350(2) . ?
N2 C32 1.406(2) . ?
N2 C35 1.427(2) . ?
N2 C41 1.423(2) . ?
N3 C1 1.351(2) . ?
N3 C5 1.342(2) . ?
N4 C9 1.403(2) . ?
N4 C12 1.437(2) . ?
N4 C18 1.417(3) . ?
C1 C2 1.378(3) . ?
C2 C3 1.399(3) . ?
C3 C4 1.398(3) . ?
C3 C6 1.474(2) . ?
C4 C5 1.380(3) . ?
C6 C7 1.397(3) . ?
C6 C11 1.400(3) . ?
C7 C8 1.383(3) . ?
C8 C9 1.398(3) . ?
C9 C10 1.394(3) . ?
C10 C11 1.390(3) . ?
C12 C13 1.393(3) . ?
C12 C17 1.383(3) . ?
C13 C14 1.370(3) . ?
C14 C15 1.396(4) . ?
C15 C16 1.396(3) . ?
C16 C17 1.374(3) . ?
C18 C19 1.395(3) . ?
C18 C23 1.396(3) . ?
C19 C20 1.381(3) . ?
C20 C21 1.376(4) . ?
C21 C22 1.380(4) . ?
C22 C23 1.386(3) . ?
C24 C25 1.387(3) . ?
C25 C26 1.392(2) . ?
C26 C27 1.401(2) . ?
C26 C29 1.479(2) . ?
C27 C28 1.378(3) . ?
C29 C30 1.399(2) . ?
C29 C34 1.398(2) . ?
C30 C31 1.383(3) . ?
C31 C32 1.408(3) . ?
C32 C33 1.395(3) . ?
C33 C34 1.383(3) . ?
C35 C36 1.393(3) . ?
C35 C40 1.389(3) . ?
C36 C37 1.383(3) . ?
C37 C38 1.370(4) . ?
C38 C39 1.386(4) . ?
C39 C40 1.381(3) . ?
C41 C42 1.393(3) . ?
C41 C46 1.393(3) . ?
C42 C43 1.393(4) . ?
C43 C44 1.395(5) . ?
C44 C45 1.380(4) . ?
C45 C46 1.371(3) . ?

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
Cl1 Zn1 Cl2 122.194(18) . . ?
N1 Zn1 Cl1 107.22(4) . . ?
N1 Zn1 Cl2 107.99(4) . . ?
N3 Zn1 Cl1 105.50(5) . . ?
N3 Zn1 Cl2 108.26(4) . . ?
N3 Zn1 N1 104.32(6) . . ?
C24 N1 Zn1 121.19(12) . . ?
C24 N1 C28 118.10(15) . . ?
C28 N1 Zn1 120.13(12) . . ?
C32 N2 C35 120.04(15) . . ?
C32 N2 C41 120.63(16) . . ?
C41 N2 C35 118.38(15) . . ?
C1 N3 Zn1 120.73(12) . . ?
C5 N3 Zn1 121.58(12) . . ?
C5 N3 C1 117.68(15) . . ?
C9 N4 C12 117.12(15) . . ?
C9 N4 C18 123.29(16) . . ?
C18 N4 C12 118.06(16) . . ?
N3 C1 C2 122.52(16) . . ?
C1 C2 C3 120.25(17) . . ?
C2 C3 C6 120.95(16) . . ?
C4 C3 C2 116.60(16) . . ?
C4 C3 C6 122.43(16) . . ?
C5 C4 C3 119.98(17) . . ?
N3 C5 C4 122.96(17) . . ?
C7 C6 C3 120.36(16) . . ?
C7 C6 C11 117.74(16) . . ?
C11 C6 C3 121.88(16) . . ?
C8 C7 C6 121.46(17) . . ?
C7 C8 C9 120.50(17) . . ?
C8 C9 N4 119.89(17) . . ?
C10 C9 N4 121.76(17) . . ?
C10 C9 C8 118.35(17) . . ?
C11 C10 C9 120.84(17) . . ?
C10 C11 C6 120.83(17) . . ?
C13 C12 N4 120.16(18) . . ?
C17 C12 N4 119.80(18) . . ?
C17 C12 C13 119.96(19) . . ?
C14 C13 C12 120.2(2) . . ?
C13 C14 C15 120.2(2) . . ?
C14 C15 C16 119.2(2) . . ?
C17 C16 C15 120.5(2) . . ?
C16 C17 C12 120.0(2) . . ?
C19 C18 N4 118.74(18) . . ?
C19 C18 C23 118.52(19) . . ?
C23 C18 N4 122.72(19) . . ?
C20 C19 C18 120.7(2) . . ?
C21 C20 C19 120.7(2) . . ?
C20 C21 C22 119.0(2) . . ?
C21 C22 C23 121.2(2) . . ?
C22 C23 C18 119.8(2) . . ?
N1 C24 C25 122.63(16) . . ?
C24 C25 C26 119.62(16) . . ?
C25 C26 C27 117.18(16) . . ?
C25 C26 C29 121.09(16) . . ?
C27 C26 C29 121.59(16) . . ?
C28 C27 C26 120.13(16) . . ?
N1 C28 C27 122.21(16) . . ?
C30 C29 C26 121.58(16) . . ?
C34 C29 C26 120.01(16) . . ?
C34 C29 C30 118.19(16) . . ?
C31 C30 C29 120.80(17) . . ?
C30 C31 C32 120.71(17) . . ?
N2 C32 C31 120.36(16) . . ?
C33 C32 N2 121.29(16) . . ?
C33 C32 C31 118.34(16) . . ?
C34 C33 C32 120.64(16) . . ?
C33 C34 C29 121.24(17) . . ?
C36 C35 N2 120.63(18) . . ?
C40 C35 N2 119.84(18) . . ?
C40 C35 C36 119.53(19) . . ?
C37 C36 C35 119.7(2) . . ?
C38 C37 C36 120.9(2) . . ?
C37 C38 C39 119.5(2) . . ?
C40 C39 C38 120.6(2) . . ?
C39 C40 C35 119.9(2) . . ?
C42 C41 N2 120.80(19) . . ?
C46 C41 N2 119.77(17) . . ?
C46 C41 C42 119.42(19) . . ?
C41 C42 C43 119.2(2) . . ?
C42 C43 C44 120.5(2) . . ?
C45 C44 C43 119.6(2) . . ?
C46 C45 C44 120.2(2) . . ?
C45 C46 C41 121.0(2) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.344
_oxdiff_exptl_absorpt_empirical_full_min 0.292
