# Supplementary Information (SI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2025

####################################################################### 
# 
# 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_1
_database_code_depnum_ccdc_archive 'CCDC 2392305'
loop_
_audit_author_name
_audit_author_address
'Prabusankar Ganesan'
;Indian Institute of Technology Hyderabad
India
;
_audit_update_record             
;
2024-10-18 deposited with the CCDC.	2024-12-02 downloaded from the CCDC.
;
_audit_creation_date             2024-06-23
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C42 H40 Cl2 N4 S2 Zn'
_chemical_formula_sum            'C42 H40 Cl2 N4 S2 Zn'
_chemical_formula_weight         801.17
_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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   39.7664(15)
_cell_length_b                   10.2851(4)
_cell_length_c                   20.4074(8)
_cell_angle_alpha                90
_cell_angle_beta                 105.501(2)
_cell_angle_gamma                90
_cell_volume                     8043.1(5)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9888
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      26.23
_cell_measurement_theta_min      2.23
_shelx_estimated_absorpt_T_max   0.865
_shelx_estimated_absorpt_T_min   0.797
_exptl_absorpt_coefficient_mu    0.882
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.7005
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1217 before and 0.0631 after correction.
The Ratio of minimum to maximum transmission is 0.9396.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'metallic light colourless'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.323
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             3328
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.17
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0736
_diffrn_reflns_av_unetI/netI     0.0366
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       50
_diffrn_reflns_limit_h_min       -48
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            90769
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.151
_diffrn_reflns_theta_min         2.050
_diffrn_ambient_temperature      273.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_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           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_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                6542
_reflns_number_total             8911
_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 V8.40A (Bruker, 2019)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.024
_refine_diff_density_min         -0.359
_refine_diff_density_rms         0.052
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     464
_refine_ls_number_reflns         8911
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0648
_refine_ls_R_factor_gt           0.0388
_refine_ls_restrained_S_all      1.030
_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)+(0.0434P)²+7.1960P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0907
_refine_ls_wR_factor_ref         0.1028
_refine_special_details          ?
_olex2_refinement_description    
;
1.a Ternary CH refined with riding coordinates:
 C19(H19), C40(H40)
1.b Secondary CH2 refined with riding coordinates:
 C25(H25A,H25B), C4(H4A,H4B)
1.c Aromatic/amide H refined with riding coordinates:
 C12(H12), C33(H33), C10(H10), C38(H38), C7(H7), C9(H9), C35(H35), C17(H17),
 C28(H28), C23(H23), C14(H14), C24(H24), C31(H31), C37(H37), C8(H8), C36(H36),
 C3(H3), C2(H2), C15(H15), C16(H16), C29(H29), C30(H30)
1.d Idealised Me refined as rotating group:
 C41(H41A,H41B,H41C), C20(H20A,H20B,H20C), C42(H42A,H42B,H42C), C21(H21A,H21B,
 H21C)
;
_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 0.37229(2) 0.18566(3) 0.46956(2) 0.03857(9) Uani 1 1 d . . . . .
S1 S 0.32019(2) 0.11564(6) 0.49608(3) 0.03939(14) Uani 1 1 d . . . . .
Cl2 Cl 0.37525(2) 0.39658(6) 0.49852(4) 0.05312(17) Uani 1 1 d . . . . .
S2 S 0.42115(2) 0.07051(6) 0.53772(3) 0.04650(16) Uani 1 1 d . . . . .
Cl1 Cl 0.37115(2) 0.14288(8) 0.36159(3) 0.05836(19) Uani 1 1 d . . . . .
N1 N 0.31851(6) -0.1474(2) 0.47459(12) 0.0565(6) Uani 1 1 d . . . . .
N4 N 0.45168(5) 0.2787(2) 0.61410(10) 0.0466(5) Uani 1 1 d . . . . .
N2 N 0.29495(6) -0.0370(2) 0.38406(11) 0.0494(5) Uani 1 1 d . . . . .
N3 N 0.42584(6) 0.1495(2) 0.66832(11) 0.0575(6) Uani 1 1 d . . . . .
C11 C 0.21601(6) -0.0382(2) 0.17397(12) 0.0427(6) Uani 1 1 d . . . . .
C5 C 0.24795(6) 0.0389(2) 0.28709(13) 0.0444(6) Uani 1 1 d . . . . .
C6 C 0.24818(6) -0.0036(2) 0.22191(13) 0.0450(6) Uani 1 1 d . . . . .
C26 C 0.49762(6) 0.4070(3) 0.58135(12) 0.0443(6) Uani 1 1 d . . . . .
C12 C 0.18525(7) -0.0304(3) 0.19335(14) 0.0500(6) Uani 1 1 d . . . . .
H12 H 0.164436 -0.053622 0.162213 0.060 Uiso 1 1 calc R U . . .
C32 C 0.53110(7) 0.6090(3) 0.60571(13) 0.0462(6) Uani 1 1 d . . . . .
C1 C 0.31119(6) -0.0256(2) 0.45053(13) 0.0421(6) Uani 1 1 d . . . . .
C27 C 0.49826(6) 0.5423(3) 0.58964(13) 0.0454(6) Uani 1 1 d . . . . .
C39 C 0.52887(7) 0.3363(2) 0.59052(13) 0.0448(6) Uani 1 1 d . . . . .
C18 C 0.21633(7) 0.0473(2) 0.30586(13) 0.0460(6) Uani 1 1 d . . . . .
C13 C 0.18443(7) 0.0109(3) 0.25785(14) 0.0497(6) Uani 1 1 d . . . . .
C22 C 0.43278(6) 0.1690(2) 0.60812(12) 0.0421(6) Uani 1 1 d . . . . .
C34 C 0.56144(6) 0.4047(3) 0.60549(13) 0.0453(6) Uani 1 1 d . . . . .
C33 C 0.56159(6) 0.5386(3) 0.61242(13) 0.0490(6) Uani 1 1 d . . . . .
H33 H 0.582762 0.582617 0.621864 0.059 Uiso 1 1 calc R U . . .
C25 C 0.46322(7) 0.3368(3) 0.55758(13) 0.0509(7) Uani 1 1 d . . . . .
H25A H 0.445584 0.397488 0.533310 0.061 Uiso 1 1 calc R U . . .
H25B H 0.465359 0.268695 0.526058 0.061 Uiso 1 1 calc R U . . .
C4 C 0.28185(7) 0.0733(3) 0.33861(13) 0.0513(6) Uani 1 1 d . . . . .
H4A H 0.299108 0.097664 0.315065 0.062 Uiso 1 1 calc R U . . .
H4B H 0.278134 0.147367 0.365296 0.062 Uiso 1 1 calc R U . . .
C10 C 0.21651(7) -0.0803(3) 0.10772(14) 0.0524(7) Uani 1 1 d . . . . .
H10 H 0.195577 -0.100782 0.076199 0.063 Uiso 1 1 calc R U . . .
C38 C 0.52981(8) 0.1990(3) 0.58461(15) 0.0567(7) Uani 1 1 d . . . . .
H38 H 0.509083 0.152071 0.575599 0.068 Uiso 1 1 calc R U . . .
C7 C 0.27948(7) -0.0188(3) 0.20016(15) 0.0615(8) Uani 1 1 d . . . . .
H7 H 0.300913 0.001239 0.230161 0.074 Uiso 1 1 calc R U . . .
C9 C 0.24643(8) -0.0911(3) 0.08975(15) 0.0617(8) Uani 1 1 d . . . . .
H9 H 0.246111 -0.118105 0.046095 0.074 Uiso 1 1 calc R U . . .
C35 C 0.59278(8) 0.3333(3) 0.61124(16) 0.0610(8) Uani 1 1 d . . . . .
H35 H 0.613945 0.377258 0.619712 0.073 Uiso 1 1 calc R U . . .
C17 C 0.21455(8) 0.0890(3) 0.37153(15) 0.0583(7) Uani 1 1 d . . . . .
H17 H 0.234994 0.111995 0.403832 0.070 Uiso 1 1 calc R U . . .
C19 C 0.33336(9) -0.1820(3) 0.54649(17) 0.0684(9) Uani 1 1 d . . . . .
H19 H 0.340072 -0.101283 0.572144 0.082 Uiso 1 1 calc R U . . .
C28 C 0.46757(7) 0.6198(3) 0.58200(16) 0.0610(8) Uani 1 1 d . . . . .
H28 H 0.445828 0.579693 0.571632 0.073 Uiso 1 1 calc R U . . .
C23 C 0.44019(9) 0.2491(4) 0.71157(16) 0.0754(10) Uani 1 1 d . . . . .
H23 H 0.439031 0.258829 0.756216 0.090 Uiso 1 1 calc R U . . .
C14 C 0.15274(8) 0.0188(3) 0.27776(17) 0.0668(8) Uani 1 1 d . . . . .
H14 H 0.131885 -0.005130 0.246960 0.080 Uiso 1 1 calc R U . . .
C24 C 0.45615(8) 0.3297(3) 0.67800(15) 0.0664(9) Uani 1 1 d . . . . .
H24 H 0.468006 0.405738 0.694776 0.080 Uiso 1 1 calc R U . . .
C31 C 0.53163(8) 0.7472(3) 0.61290(16) 0.0633(8) Uani 1 1 d . . . . .
H31 H 0.552859 0.790949 0.623379 0.076 Uiso 1 1 calc R U . . .
C37 C 0.56040(9) 0.1347(3) 0.59187(16) 0.0673(8) Uani 1 1 d . . . . .
H37 H 0.560387 0.044585 0.588418 0.081 Uiso 1 1 calc R U . . .
C8 C 0.27840(8) -0.0615(3) 0.13715(16) 0.0682(9) Uani 1 1 d . . . . .
H8 H 0.299115 -0.071544 0.124742 0.082 Uiso 1 1 calc R U . . .
C36 C 0.59220(9) 0.2033(3) 0.60459(17) 0.0689(9) Uani 1 1 d . . . . .
H36 H 0.612905 0.158181 0.608397 0.083 Uiso 1 1 calc R U . . .
C3 C 0.29259(9) -0.1668(3) 0.36661(18) 0.0752(10) Uani 1 1 d . . . . .
H3 H 0.282649 -0.200682 0.323537 0.090 Uiso 1 1 calc R U . . .
C2 C 0.30697(10) -0.2343(3) 0.42205(19) 0.0803(11) Uani 1 1 d . . . . .
H2 H 0.308942 -0.324317 0.425064 0.096 Uiso 1 1 calc R U . . .
C15 C 0.15233(9) 0.0600(3) 0.33992(19) 0.0726(9) Uani 1 1 d . . . . .
H15 H 0.131304 0.065034 0.351588 0.087 Uiso 1 1 calc R U . . .
C16 C 0.18383(9) 0.0959(3) 0.38784(17) 0.0681(9) Uani 1 1 d . . . . .
H16 H 0.183366 0.124418 0.430832 0.082 Uiso 1 1 calc R U . . .
C29 C 0.46967(9) 0.7506(3) 0.58961(19) 0.0742(9) Uani 1 1 d . . . . .
H29 H 0.449335 0.798651 0.584699 0.089 Uiso 1 1 calc R U . . .
C40 C 0.40672(9) 0.0360(3) 0.68473(16) 0.0731(10) Uani 1 1 d . . . . .
H40 H 0.397231 -0.013369 0.642778 0.088 Uiso 1 1 calc R U . . .
C30 C 0.50185(10) 0.8149(3) 0.60472(19) 0.0768(10) Uani 1 1 d . . . . .
H30 H 0.502647 0.904898 0.609126 0.092 Uiso 1 1 calc R U . . .
C41 C 0.37669(10) 0.0810(4) 0.7109(2) 0.1014(14) Uani 1 1 d . . . . .
H41A H 0.385464 0.129635 0.752035 0.152 Uiso 1 1 calc R U . . .
H41B H 0.363951 0.006836 0.719878 0.152 Uiso 1 1 calc R U . . .
H41C H 0.361505 0.135090 0.677351 0.152 Uiso 1 1 calc R U . . .
C20 C 0.36587(10) -0.2635(4) 0.5547(2) 0.0903(12) Uani 1 1 d . . . . .
H20A H 0.375969 -0.281357 0.602084 0.135 Uiso 1 1 calc R U . . .
H20B H 0.382389 -0.216981 0.536848 0.135 Uiso 1 1 calc R U . . .
H20C H 0.359895 -0.343851 0.530482 0.135 Uiso 1 1 calc R U . . .
C42 C 0.43170(12) -0.0510(4) 0.7347(2) 0.1082(14) Uani 1 1 d . . . . .
H42A H 0.450742 -0.074706 0.716458 0.162 Uiso 1 1 calc R U . . .
H42B H 0.419681 -0.128047 0.742432 0.162 Uiso 1 1 calc R U . . .
H42C H 0.440537 -0.005542 0.776862 0.162 Uiso 1 1 calc R U . . .
C21 C 0.30561(12) -0.2489(4) 0.5738(2) 0.1072(14) Uani 1 1 d . . . . .
H21A H 0.299942 -0.331723 0.551900 0.161 Uiso 1 1 calc R U . . .
H21B H 0.285050 -0.195695 0.564619 0.161 Uiso 1 1 calc R U . . .
H21C H 0.314398 -0.261405 0.621945 0.161 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 S1 2.3882(6) . ?
Zn1 Cl2 2.2433(7) . ?
Zn1 S2 2.3808(7) . ?
Zn1 Cl1 2.2354(7) . ?
S1 C1 1.710(2) . ?
S2 C22 1.717(3) . ?
N1 C1 1.349(3) . ?
N1 C19 1.471(4) . ?
N1 C2 1.376(4) . ?
N4 C22 1.343(3) . ?
N4 C25 1.477(3) . ?
N4 C24 1.373(3) . ?
N2 C1 1.343(3) . ?
N2 C4 1.470(3) . ?
N2 C3 1.378(4) . ?
N3 C22 1.344(3) . ?
N3 C23 1.373(4) . ?
N3 C40 1.480(4) . ?
C11 C6 1.432(3) . ?
C11 C12 1.385(4) . ?
C11 C10 1.425(4) . ?
C5 C6 1.402(3) . ?
C5 C18 1.412(3) . ?
C5 C4 1.513(3) . ?
C6 C7 1.437(4) . ?
C26 C27 1.401(4) . ?
C26 C39 1.408(4) . ?
C26 C25 1.508(3) . ?
C12 H12 0.9300 . ?
C12 C13 1.392(4) . ?
C32 C27 1.434(3) . ?
C32 C33 1.387(4) . ?
C32 C31 1.428(4) . ?
C27 C28 1.431(4) . ?
C39 C34 1.433(3) . ?
C39 C38 1.419(4) . ?
C18 C13 1.430(4) . ?
C18 C17 1.427(4) . ?
C13 C14 1.426(4) . ?
C34 C33 1.384(4) . ?
C34 C35 1.424(4) . ?
C33 H33 0.9300 . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C10 H10 0.9300 . ?
C10 C9 1.340(4) . ?
C38 H38 0.9300 . ?
C38 C37 1.357(4) . ?
C7 H7 0.9300 . ?
C7 C8 1.349(4) . ?
C9 H9 0.9300 . ?
C9 C8 1.410(4) . ?
C35 H35 0.9300 . ?
C35 C36 1.344(4) . ?
C17 H17 0.9300 . ?
C17 C16 1.351(4) . ?
C19 H19 0.9800 . ?
C19 C20 1.512(5) . ?
C19 C21 1.526(5) . ?
C28 H28 0.9300 . ?
C28 C29 1.354(4) . ?
C23 H23 0.9300 . ?
C23 C24 1.338(4) . ?
C14 H14 0.9300 . ?
C14 C15 1.342(5) . ?
C24 H24 0.9300 . ?
C31 H31 0.9300 . ?
C31 C30 1.345(4) . ?
C37 H37 0.9300 . ?
C37 C36 1.410(5) . ?
C8 H8 0.9300 . ?
C36 H36 0.9300 . ?
C3 H3 0.9300 . ?
C3 C2 1.320(5) . ?
C2 H2 0.9300 . ?
C15 H15 0.9300 . ?
C15 C16 1.417(5) . ?
C16 H16 0.9300 . ?
C29 H29 0.9300 . ?
C29 C30 1.399(5) . ?
C40 H40 0.9800 . ?
C40 C41 1.505(5) . ?
C40 C42 1.512(5) . ?
C30 H30 0.9300 . ?
C41 H41A 0.9600 . ?
C41 H41B 0.9600 . ?
C41 H41C 0.9600 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C42 H42A 0.9600 . ?
C42 H42B 0.9600 . ?
C42 H42C 0.9600 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?

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
Cl2 Zn1 S1 102.68(2) . . ?
Cl2 Zn1 S2 110.48(3) . . ?
S2 Zn1 S1 109.86(2) . . ?
Cl1 Zn1 S1 111.94(3) . . ?
Cl1 Zn1 Cl2 115.84(3) . . ?
Cl1 Zn1 S2 106.04(3) . . ?
C1 S1 Zn1 101.61(8) . . ?
C22 S2 Zn1 100.99(9) . . ?
C1 N1 C19 125.3(2) . . ?
C1 N1 C2 108.9(2) . . ?
C2 N1 C19 125.5(3) . . ?
C22 N4 C25 123.5(2) . . ?
C22 N4 C24 109.6(2) . . ?
C24 N4 C25 126.8(2) . . ?
C1 N2 C4 124.3(2) . . ?
C1 N2 C3 109.1(2) . . ?
C3 N2 C4 126.6(2) . . ?
C22 N3 C23 109.0(2) . . ?
C22 N3 C40 124.6(2) . . ?
C23 N3 C40 126.4(2) . . ?
C12 C11 C6 119.1(2) . . ?
C12 C11 C10 121.7(2) . . ?
C10 C11 C6 119.1(2) . . ?
C6 C5 C18 120.6(2) . . ?
C6 C5 C4 120.1(2) . . ?
C18 C5 C4 119.3(2) . . ?
C11 C6 C7 116.8(2) . . ?
C5 C6 C11 119.6(2) . . ?
C5 C6 C7 123.5(2) . . ?
C27 C26 C39 120.6(2) . . ?
C27 C26 C25 120.0(2) . . ?
C39 C26 C25 119.2(2) . . ?
C11 C12 H12 118.9 . . ?
C11 C12 C13 122.2(2) . . ?
C13 C12 H12 118.9 . . ?
C33 C32 C27 119.4(2) . . ?
C33 C32 C31 121.4(2) . . ?
C31 C32 C27 119.2(2) . . ?
N1 C1 S1 126.7(2) . . ?
N2 C1 S1 126.68(19) . . ?
N2 C1 N1 106.6(2) . . ?
C26 C27 C32 119.3(2) . . ?
C26 C27 C28 123.6(2) . . ?
C28 C27 C32 117.2(3) . . ?
C26 C39 C34 119.3(2) . . ?
C26 C39 C38 123.0(2) . . ?
C38 C39 C34 117.6(2) . . ?
C5 C18 C13 119.3(2) . . ?
C5 C18 C17 123.0(2) . . ?
C17 C18 C13 117.7(2) . . ?
C12 C13 C18 119.2(2) . . ?
C12 C13 C14 122.2(3) . . ?
C14 C13 C18 118.7(3) . . ?
N4 C22 S2 126.19(19) . . ?
N4 C22 N3 106.8(2) . . ?
N3 C22 S2 127.0(2) . . ?
C33 C34 C39 119.3(2) . . ?
C33 C34 C35 121.7(2) . . ?
C35 C34 C39 119.1(3) . . ?
C32 C33 H33 119.0 . . ?
C34 C33 C32 122.0(2) . . ?
C34 C33 H33 119.0 . . ?
N4 C25 C26 112.8(2) . . ?
N4 C25 H25A 109.0 . . ?
N4 C25 H25B 109.0 . . ?
C26 C25 H25A 109.0 . . ?
C26 C25 H25B 109.0 . . ?
H25A C25 H25B 107.8 . . ?
N2 C4 C5 110.9(2) . . ?
N2 C4 H4A 109.5 . . ?
N2 C4 H4B 109.5 . . ?
C5 C4 H4A 109.5 . . ?
C5 C4 H4B 109.5 . . ?
H4A C4 H4B 108.0 . . ?
C11 C10 H10 119.2 . . ?
C9 C10 C11 121.6(3) . . ?
C9 C10 H10 119.2 . . ?
C39 C38 H38 119.4 . . ?
C37 C38 C39 121.2(3) . . ?
C37 C38 H38 119.4 . . ?
C6 C7 H7 119.3 . . ?
C8 C7 C6 121.4(3) . . ?
C8 C7 H7 119.3 . . ?
C10 C9 H9 120.1 . . ?
C10 C9 C8 119.9(3) . . ?
C8 C9 H9 120.1 . . ?
C34 C35 H35 119.5 . . ?
C36 C35 C34 120.9(3) . . ?
C36 C35 H35 119.5 . . ?
C18 C17 H17 119.3 . . ?
C16 C17 C18 121.5(3) . . ?
C16 C17 H17 119.3 . . ?
N1 C19 H19 107.9 . . ?
N1 C19 C20 110.4(3) . . ?
N1 C19 C21 109.6(3) . . ?
C20 C19 H19 107.9 . . ?
C20 C19 C21 112.9(3) . . ?
C21 C19 H19 107.9 . . ?
C27 C28 H28 119.5 . . ?
C29 C28 C27 121.1(3) . . ?
C29 C28 H28 119.5 . . ?
N3 C23 H23 126.1 . . ?
C24 C23 N3 107.8(3) . . ?
C24 C23 H23 126.1 . . ?
C13 C14 H14 119.3 . . ?
C15 C14 C13 121.5(3) . . ?
C15 C14 H14 119.3 . . ?
N4 C24 H24 126.6 . . ?
C23 C24 N4 106.9(3) . . ?
C23 C24 H24 126.6 . . ?
C32 C31 H31 119.5 . . ?
C30 C31 C32 120.9(3) . . ?
C30 C31 H31 119.5 . . ?
C38 C37 H37 119.6 . . ?
C38 C37 C36 120.7(3) . . ?
C36 C37 H37 119.6 . . ?
C7 C8 C9 121.2(3) . . ?
C7 C8 H8 119.4 . . ?
C9 C8 H8 119.4 . . ?
C35 C36 C37 120.4(3) . . ?
C35 C36 H36 119.8 . . ?
C37 C36 H36 119.8 . . ?
N2 C3 H3 126.2 . . ?
C2 C3 N2 107.7(3) . . ?
C2 C3 H3 126.2 . . ?
N1 C2 H2 126.1 . . ?
C3 C2 N1 107.7(3) . . ?
C3 C2 H2 126.1 . . ?
C14 C15 H15 119.9 . . ?
C14 C15 C16 120.2(3) . . ?
C16 C15 H15 119.9 . . ?
C17 C16 C15 120.5(3) . . ?
C17 C16 H16 119.8 . . ?
C15 C16 H16 119.8 . . ?
C28 C29 H29 119.4 . . ?
C28 C29 C30 121.3(3) . . ?
C30 C29 H29 119.4 . . ?
N3 C40 H40 108.2 . . ?
N3 C40 C41 110.0(3) . . ?
N3 C40 C42 109.6(3) . . ?
C41 C40 H40 108.2 . . ?
C41 C40 C42 112.6(3) . . ?
C42 C40 H40 108.2 . . ?
C31 C30 C29 120.4(3) . . ?
C31 C30 H30 119.8 . . ?
C29 C30 H30 119.8 . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C40 C42 H42A 109.5 . . ?
C40 C42 H42B 109.5 . . ?
C40 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?

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
Zn1 S1 C1 N1 99.3(2) . . . . ?
Zn1 S1 C1 N2 -81.9(2) . . . . ?
Zn1 S2 C22 N4 -80.7(2) . . . . ?
Zn1 S2 C22 N3 101.7(2) . . . . ?
N2 C3 C2 N1 -0.1(4) . . . . ?
N3 C23 C24 N4 -0.3(4) . . . . ?
C11 C6 C7 C8 1.1(4) . . . . ?
C11 C12 C13 C18 0.3(4) . . . . ?
C11 C12 C13 C14 -180.0(3) . . . . ?
C11 C10 C9 C8 0.5(5) . . . . ?
C5 C6 C7 C8 179.2(3) . . . . ?
C5 C18 C13 C12 -0.8(4) . . . . ?
C5 C18 C13 C14 179.4(3) . . . . ?
C5 C18 C17 C16 -180.0(3) . . . . ?
C6 C11 C12 C13 0.5(4) . . . . ?
C6 C11 C10 C9 1.5(4) . . . . ?
C6 C5 C18 C13 0.5(4) . . . . ?
C6 C5 C18 C17 179.6(3) . . . . ?
C6 C5 C4 N2 -96.2(3) . . . . ?
C6 C7 C8 C9 0.9(5) . . . . ?
C26 C27 C28 C29 -179.0(3) . . . . ?
C26 C39 C34 C33 1.7(4) . . . . ?
C26 C39 C34 C35 -176.8(2) . . . . ?
C26 C39 C38 C37 178.1(3) . . . . ?
C12 C11 C6 C5 -0.8(4) . . . . ?
C12 C11 C6 C7 177.4(3) . . . . ?
C12 C11 C10 C9 -178.1(3) . . . . ?
C12 C13 C14 C15 -179.4(3) . . . . ?
C32 C27 C28 C29 0.1(4) . . . . ?
C32 C31 C30 C29 0.6(5) . . . . ?
C1 N1 C19 C20 -125.9(3) . . . . ?
C1 N1 C19 C21 109.0(3) . . . . ?
C1 N1 C2 C3 -0.3(4) . . . . ?
C1 N2 C4 C5 -143.4(2) . . . . ?
C1 N2 C3 C2 0.6(4) . . . . ?
C27 C26 C39 C34 -2.8(4) . . . . ?
C27 C26 C39 C38 178.2(2) . . . . ?
C27 C26 C25 N4 -98.2(3) . . . . ?
C27 C32 C33 C34 -1.4(4) . . . . ?
C27 C32 C31 C30 -0.1(5) . . . . ?
C27 C28 C29 C30 0.5(5) . . . . ?
C39 C26 C27 C32 1.8(4) . . . . ?
C39 C26 C27 C28 -179.1(3) . . . . ?
C39 C26 C25 N4 86.1(3) . . . . ?
C39 C34 C33 C32 0.4(4) . . . . ?
C39 C34 C35 C36 -1.7(4) . . . . ?
C39 C38 C37 C36 -0.9(5) . . . . ?
C18 C5 C6 C11 0.3(4) . . . . ?
C18 C5 C6 C7 -177.8(3) . . . . ?
C18 C5 C4 N2 82.4(3) . . . . ?
C18 C13 C14 C15 0.4(5) . . . . ?
C18 C17 C16 C15 0.8(5) . . . . ?
C13 C18 C17 C16 -0.9(4) . . . . ?
C13 C14 C15 C16 -0.6(5) . . . . ?
C22 N4 C25 C26 -148.5(2) . . . . ?
C22 N4 C24 C23 0.8(4) . . . . ?
C22 N3 C23 C24 -0.3(4) . . . . ?
C22 N3 C40 C41 -126.5(3) . . . . ?
C22 N3 C40 C42 109.3(3) . . . . ?
C34 C39 C38 C37 -1.0(4) . . . . ?
C34 C35 C36 C37 -0.1(5) . . . . ?
C33 C32 C27 C26 0.3(4) . . . . ?
C33 C32 C27 C28 -178.8(2) . . . . ?
C33 C32 C31 C30 178.4(3) . . . . ?
C33 C34 C35 C36 179.8(3) . . . . ?
C25 N4 C22 S2 4.9(4) . . . . ?
C25 N4 C22 N3 -177.1(2) . . . . ?
C25 N4 C24 C23 176.8(3) . . . . ?
C25 C26 C27 C32 -173.9(2) . . . . ?
C25 C26 C27 C28 5.2(4) . . . . ?
C25 C26 C39 C34 172.9(2) . . . . ?
C25 C26 C39 C38 -6.1(4) . . . . ?
C4 N2 C1 S1 -0.2(4) . . . . ?
C4 N2 C1 N1 178.8(2) . . . . ?
C4 N2 C3 C2 -179.0(3) . . . . ?
C4 C5 C6 C11 178.9(2) . . . . ?
C4 C5 C6 C7 0.8(4) . . . . ?
C4 C5 C18 C13 -178.1(2) . . . . ?
C4 C5 C18 C17 0.9(4) . . . . ?
C10 C11 C6 C5 179.5(2) . . . . ?
C10 C11 C6 C7 -2.3(4) . . . . ?
C10 C11 C12 C13 -179.8(3) . . . . ?
C10 C9 C8 C7 -1.8(5) . . . . ?
C38 C39 C34 C33 -179.2(2) . . . . ?
C38 C39 C34 C35 2.3(4) . . . . ?
C38 C37 C36 C35 1.5(5) . . . . ?
C35 C34 C33 C32 178.9(3) . . . . ?
C17 C18 C13 C12 -179.9(3) . . . . ?
C17 C18 C13 C14 0.3(4) . . . . ?
C19 N1 C1 S1 5.1(4) . . . . ?
C19 N1 C1 N2 -174.0(3) . . . . ?
C19 N1 C2 C3 174.3(3) . . . . ?
C28 C29 C30 C31 -0.9(6) . . . . ?
C23 N3 C22 S2 178.8(2) . . . . ?
C23 N3 C22 N4 0.8(3) . . . . ?
C23 N3 C40 C41 55.6(4) . . . . ?
C23 N3 C40 C42 -68.7(5) . . . . ?
C14 C15 C16 C17 0.0(5) . . . . ?
C24 N4 C22 S2 -179.0(2) . . . . ?
C24 N4 C22 N3 -1.0(3) . . . . ?
C24 N4 C25 C26 36.1(4) . . . . ?
C31 C32 C27 C26 178.9(3) . . . . ?
C31 C32 C27 C28 -0.3(4) . . . . ?
C31 C32 C33 C34 -179.9(3) . . . . ?
C3 N2 C1 S1 -179.8(2) . . . . ?
C3 N2 C1 N1 -0.8(3) . . . . ?
C3 N2 C4 C5 36.1(4) . . . . ?
C2 N1 C1 S1 179.7(2) . . . . ?
C2 N1 C1 N2 0.7(3) . . . . ?
C2 N1 C19 C20 60.3(4) . . . . ?
C2 N1 C19 C21 -64.8(4) . . . . ?
C40 N3 C22 S2 0.6(4) . . . . ?
C40 N3 C22 N4 -177.4(3) . . . . ?
C40 N3 C23 C24 177.9(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_2
_database_code_depnum_ccdc_archive 'CCDC 2392306'
loop_
_audit_author_name
_audit_author_address
'Prabusankar Ganesan'
;Indian Institute of Technology Hyderabad
India
;
_audit_update_record             
;
2024-10-18 deposited with the CCDC.	2024-12-02 downloaded from the CCDC.
;
_audit_creation_date             2024-06-23
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C42 H40 Br2 N4 S2 Zn'
_chemical_formula_sum            'C42 H40 Br2 N4 S2 Zn'
_chemical_formula_weight         890.09
_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'
Br Br -0.2901 2.4595 '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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.7737(15)
_cell_length_b                   12.6125(19)
_cell_length_c                   18.399(3)
_cell_angle_alpha                78.893(5)
_cell_angle_beta                 77.020(5)
_cell_angle_gamma                74.820(5)
_cell_volume                     2111.3(6)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    6984
_cell_measurement_temperature    273.15
_cell_measurement_theta_max      23.877
_cell_measurement_theta_min      2.174
_shelx_estimated_absorpt_T_max   0.666
_shelx_estimated_absorpt_T_min   0.529
_exptl_absorpt_coefficient_mu    2.606
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.6521
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1422 before and 0.0619 after correction.
The Ratio of minimum to maximum transmission is 0.8747.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'metallic light colourless'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.400
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             904
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.17
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0894
_diffrn_reflns_av_unetI/netI     0.0787
_diffrn_reflns_Laue_measured_fraction_full 1.000
_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       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            42432
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.191
_diffrn_reflns_theta_min         1.903
_diffrn_ambient_temperature      273.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_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           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_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                5308
_reflns_number_total             9377
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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 (Bruker, 2018)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.059
_refine_diff_density_min         -1.180
_refine_diff_density_rms         0.081
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     464
_refine_ls_number_reflns         9377
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1152
_refine_ls_R_factor_gt           0.0555
_refine_ls_restrained_S_all      1.036
_refine_ls_shift/su_max          0.023
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0551P)²+1.8557P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1249
_refine_ls_wR_factor_ref         0.1476
_refine_special_details          ?
_olex2_refinement_description    
;
1. Others
 Fixed Uiso: H36(0.064) H3(0.072) H2(0.082) H34(0.081) H25(0.075) H31(0.079)
 H7A(0.08) H7B(0.08) H28A(0.072) H28B(0.072) H41(0.081) H38(0.084) H23(0.088)
 H24(0.092) H33(0.095) H20(0.092) H32(0.098) H10(0.097) H27A(0.129) H27B(0.129)
 H27C(0.129) H4(0.093) H39(0.101) H26A(0.129) H26B(0.129) H26C(0.129) H016(0.1)
 H17(0.113) H13(0.136) H15(0.157) H12(0.147) H18(0.137) H01E(0.127) H11(0.124)
 H6A(0.225) H6B(0.225) H6C(0.225) H43A(0.249) H43B(0.249) H43C(0.249)
 Fixed X: H36(0.93227) H3(0.581841) H2(0.55517) H34(0.938575) H25(-0.011569)
 H31(0.556557) H7A(0.447445) H7B(0.295171) H28A(0.50777) H28B(0.530902)
 H41(0.53812) H38(0.935667) H23(0.373496) H24(0.118899) H33(0.847328)
 H20(0.668479) H32(0.656722) H10(0.198426) H27A(-0.117257) H27B(-0.203827)
 H27C(-0.071682) H4(0.280733) H39(0.838781) H26A(0.012128) H26B(-0.149739)
 H26C(-0.060962) H016(0.639016) H17(0.845419) H13(0.387077) H15(0.601093)
 H12(0.175129) H18(0.98831) H01E(0.903624) H11(0.076655) H6A(0.306319)
 H6B(0.168257) H6C(0.214683) H43A(0.431665) H43B(0.532203) H43C(0.511759)
 Fixed Y: H36(0.216075) H3(1.174292) H2(1.237997) H34(0.209907) H25(0.711811)
 H31(0.518124) H7A(0.959731) H7B(1.038677) H28A(0.606557) H28B(0.615176)
 H41(0.515995) H38(0.221609) H23(0.390021) H24(0.424104) H33(0.281659)
 H20(0.932231) H32(0.434996) H10(1.207493) H27A(0.559299) H27B(0.678864)
 H27C(0.663521) H4(1.124353) H39(0.2943) H26A(0.57904) H26B(0.6209)
 H26C(0.50538) H016(0.44359) H17(1.059004) H13(1.326648) H15(1.179518)
 H12(1.416749) H18(0.935421) H01E(0.873183) H11(1.359456) H6A(1.346654)
 H6B(1.303522) H6C(1.310222) H43A(1.151626) H43B(1.089363) H43C(1.217894)
 Fixed Z: H36(0.72413) H3(0.760047) H2(0.630212) H34(0.590328) H25(0.689963)
 H31(0.586576) H7A(0.842946) H7B(0.863675) H28A(0.761954) H28B(0.674142)
 H41(0.864338) H38(0.855378) H23(0.787079) H24(0.780304) H33(0.482942)
 H20(0.825483) H32(0.482821) H10(0.884745) H27A(0.808981) H27B(0.782761)
 H27C(0.821907) H4(0.582389) H39(0.963416) H26A(0.612647) H26B(0.649348)
 H26C(0.681256) H016(0.966546) H17(0.996011) H13(1.056177) H15(1.036826)
 H12(1.025721) H18(0.926358) H01E(0.838038) H11(0.941588) H6A(0.570803)
 H6B(0.612016) H6C(0.524277) H43A(0.473911) H43B(0.53173) H43C(0.50765)
;
_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 0.32474(6) 0.84134(4) 0.73954(3) 0.04161(16) Uani 1 1 d . . . . .
Br2 Br 0.25967(7) 0.74122(5) 0.86113(3) 0.0681(2) Uani 1 1 d . . . . .
Br1 Br 0.57438(6) 0.84286(5) 0.70183(4) 0.0713(2) Uani 1 1 d . . . . .
S2 S 0.25709(14) 0.75372(10) 0.65392(7) 0.0452(3) Uani 1 1 d . . . . .
S1 S 0.19937(13) 1.03015(10) 0.72925(8) 0.0475(3) Uani 1 1 d . . . . .
N2 N 0.4139(4) 1.0981(3) 0.7686(2) 0.0486(10) Uani 1 1 d . . . . .
N4 N 0.3638(4) 0.5484(3) 0.7278(2) 0.0493(10) Uani 1 1 d . . . . .
N1 N 0.3914(5) 1.1552(3) 0.6523(2) 0.0527(11) Uani 1 1 d . . . . .
N3 N 0.1378(4) 0.5786(3) 0.7239(3) 0.0533(11) Uani 1 1 d . . . . .
C30 C 0.6842(5) 0.4148(4) 0.6574(3) 0.0455(12) Uani 1 1 d . . . . .
C22 C 0.2526(5) 0.6251(4) 0.7036(3) 0.0419(11) Uani 1 1 d . . . . .
C35 C 0.8015(5) 0.3199(4) 0.6583(3) 0.0490(12) Uani 1 1 d . . . . .
C1 C 0.3396(5) 1.0949(4) 0.7160(3) 0.0402(11) Uani 1 1 d . . . . .
C42 C 0.6773(5) 0.4167(4) 0.7903(3) 0.0492(12) Uani 1 1 d . . . . .
C29 C 0.6250(5) 0.4627(4) 0.7235(3) 0.0463(12) Uani 1 1 d . . . . .
C36 C 0.8550(5) 0.2776(4) 0.7242(3) 0.0529(13) Uani 1 1 d . . . . .
H36 H 0.932270 0.216075 0.724130 0.064 Uiso 1 1 calc R U . . .
C37 C 0.7983(5) 0.3231(4) 0.7896(3) 0.0512(13) Uani 1 1 d . . . . .
C3 C 0.5155(6) 1.1598(4) 0.7363(3) 0.0603(15) Uani 1 1 d . . . . .
H3 H 0.581841 1.174292 0.760047 0.072 Uiso 1 1 calc R U . . .
C2 C 0.5007(7) 1.1944(5) 0.6653(4) 0.0680(16) Uani 1 1 d . . . . .
H2 H 0.555170 1.237997 0.630212 0.082 Uiso 1 1 calc R U . . .
C21 C 0.6042(7) 1.0393(6) 0.9042(3) 0.0682(17) Uani 1 1 d . . . . .
C9 C 0.3757(7) 1.1728(6) 0.9317(3) 0.0723(18) Uani 1 1 d . . . . .
C34 C 0.8615(6) 0.2715(5) 0.5905(4) 0.0674(16) Uani 1 1 d . . . . .
H34 H 0.938575 0.209907 0.590328 0.081 Uiso 1 1 calc R U . . .
C25 C -0.0105(6) 0.6345(4) 0.7122(4) 0.0625(15) Uani 1 1 d . . . . .
H25 H -0.011569 0.711811 0.689963 0.075 Uiso 1 1 calc R U . . .
C31 C 0.6328(7) 0.4561(5) 0.5889(4) 0.0656(16) Uani 1 1 d . . . . .
H31 H 0.556557 0.518124 0.586576 0.079 Uiso 1 1 calc R U . . .
C7 C 0.3966(6) 1.0367(6) 0.8444(3) 0.0666(16) Uani 1 1 d . . . . .
H7A H 0.447445 0.959731 0.842946 0.080 Uiso 1 1 calc R U . . .
H7B H 0.295171 1.038677 0.863675 0.080 Uiso 1 1 calc R U . . .
C28 C 0.5085(5) 0.5676(4) 0.7212(4) 0.0596(15) Uani 1 1 d . . . . .
H28A H 0.507770 0.606557 0.761954 0.072 Uiso 1 1 calc R U . . .
H28B H 0.530902 0.615176 0.674142 0.072 Uiso 1 1 calc R U . . .
C41 C 0.6192(7) 0.4575(5) 0.8608(4) 0.0672(16) Uani 1 1 d . . . . .
H41 H 0.538120 0.515995 0.864338 0.081 Uiso 1 1 calc R U . . .
C8 C 0.4559(7) 1.0872(7) 0.8965(3) 0.081(2) Uani 1 1 d . . . . .
C38 C 0.8557(7) 0.2810(5) 0.8562(4) 0.0697(16) Uani 1 1 d . . . . .
H38 H 0.935667 0.221609 0.855378 0.084 Uiso 1 1 calc R U . . .
C23 C 0.3181(6) 0.4543(4) 0.7644(4) 0.0734(19) Uani 1 1 d . . . . .
H23 H 0.373496 0.390021 0.787079 0.088 Uiso 1 1 calc R U . . .
C24 C 0.1783(6) 0.4736(4) 0.7609(4) 0.0765(19) Uani 1 1 d . . . . .
H24 H 0.118899 0.424104 0.780304 0.092 Uiso 1 1 calc R U . . .
C33 C 0.8079(8) 0.3140(6) 0.5266(4) 0.0788(19) Uani 1 1 d . . . . .
H33 H 0.847328 0.281659 0.482942 0.095 Uiso 1 1 calc R U . . .
C14 C 0.4332(9) 1.2117(7) 0.9851(4) 0.086(2) Uani 1 1 d . . . . .
C20 C 0.7015(7) 0.9597(5) 0.8601(4) 0.0765(18) Uani 1 1 d . . . . .
H20 H 0.668479 0.932231 0.825483 0.092 Uiso 1 1 calc R U . . .
C16 C 0.6603(7) 1.0757(7) 0.9575(3) 0.083(2) Uani 1 1 d . . . . .
C32 C 0.6932(8) 0.4064(6) 0.5269(4) 0.082(2) Uani 1 1 d . . . . .
H32 H 0.656722 0.434996 0.482821 0.098 Uiso 1 1 calc R U . . .
C10 C 0.2398(8) 1.2307(6) 0.9179(4) 0.081(2) Uani 1 1 d . . . . .
H10 H 0.198426 1.207493 0.884745 0.097 Uiso 1 1 calc R U . . .
C27 C -0.1099(7) 0.6340(6) 0.7885(4) 0.086(2) Uani 1 1 d . . . . .
H27A H -0.117257 0.559299 0.808981 0.129 Uiso 1 1 calc R U . . .
H27B H -0.203827 0.678864 0.782761 0.129 Uiso 1 1 calc R U . . .
H27C H -0.071682 0.663521 0.821907 0.129 Uiso 1 1 calc R U . . .
C4 C 0.3413(7) 1.1760(6) 0.5806(3) 0.0773(19) Uani 1 1 d . . . . .
H4 H 0.280733 1.124353 0.582389 0.093 Uiso 1 1 calc R U . . .
C39 C 0.7990(9) 0.3237(6) 0.9204(4) 0.084(2) Uani 1 1 d . . . . .
H39 H 0.838781 0.294300 0.963416 0.101 Uiso 1 1 calc R U . . .
C26 C -0.0564(7) 0.5801(6) 0.6591(4) 0.086(2) Uani 1 1 d . . . . .
H26A H 0.012128 0.579040 0.612647 0.129 Uiso 1 1 calc R U . . .
H26B H -0.149739 0.620900 0.649348 0.129 Uiso 1 1 calc R U . . .
H26C H -0.060962 0.505380 0.681256 0.129 Uiso 1 1 calc R U . . .
C016 C 0.6785(9) 0.4137(6) 0.9220(4) 0.084(2) Uani 1 1 d . . . . .
H016 H 0.639016 0.443590 0.966546 0.100 Uiso 1 1 calc R U . . .
C17 C 0.8079(9) 1.0338(7) 0.9621(4) 0.094(2) Uani 1 1 d . . . . .
H17 H 0.845419 1.059004 0.996011 0.113 Uiso 1 1 calc R U . . .
C13 C 0.3521(12) 1.3030(9) 1.0206(5) 0.114(3) Uani 1 1 d . . . . .
H13 H 0.387077 1.326648 1.056177 0.136 Uiso 1 1 calc R U . . .
C15 C 0.5684(9) 1.1594(9) 0.9989(4) 0.131(4) Uani 1 1 d . . . . .
H15 H 0.601093 1.179518 1.036826 0.157 Uiso 1 1 calc R U . . .
C12 C 0.2266(14) 1.3546(8) 1.0031(5) 0.122(3) Uani 1 1 d . . . . .
H12 H 0.175129 1.416749 1.025721 0.147 Uiso 1 1 calc R U . . .
C18 C 0.8925(10) 0.9620(7) 0.9208(6) 0.114(3) Uani 1 1 d . . . . .
H18 H 0.988310 0.935421 0.926358 0.137 Uiso 1 1 calc R U . . .
C01E C 0.8411(9) 0.9238(6) 0.8680(5) 0.106(3) Uani 1 1 d . . . . .
H01E H 0.903624 0.873183 0.838038 0.127 Uiso 1 1 calc R U . . .
C11 C 0.1666(10) 1.3206(6) 0.9521(5) 0.103(3) Uani 1 1 d . . . . .
H11 H 0.076655 1.359456 0.941588 0.124 Uiso 1 1 calc R U . . .
C6 C 0.2490(11) 1.2953(7) 0.5710(6) 0.150(4) Uani 1 1 d . . . . .
H6A H 0.306319 1.346654 0.570803 0.225 Uiso 1 1 calc R U . . .
H6B H 0.168257 1.303522 0.612016 0.225 Uiso 1 1 calc R U . . .
H6C H 0.214683 1.310222 0.524277 0.225 Uiso 1 1 calc R U . . .
C43 C 0.4650(11) 1.1571(11) 0.5180(4) 0.166(5) Uani 1 1 d . . . . .
H43A H 0.431665 1.151626 0.473911 0.249 Uiso 1 1 calc R U . . .
H43B H 0.532203 1.089363 0.531730 0.249 Uiso 1 1 calc R U . . .
H43C H 0.511759 1.217894 0.507650 0.249 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 Br2 2.3869(8) . ?
Zn1 Br1 2.3862(9) . ?
Zn1 S2 2.3794(13) . ?
Zn1 S1 2.3687(13) . ?
S2 C22 1.708(5) . ?
S1 C1 1.722(5) . ?
N2 C1 1.345(6) . ?
N2 C3 1.381(6) . ?
N2 C7 1.455(7) . ?
N4 C22 1.348(6) . ?
N4 C28 1.471(6) . ?
N4 C23 1.377(6) . ?
N1 C1 1.342(6) . ?
N1 C2 1.371(7) . ?
N1 C4 1.462(7) . ?
N3 C22 1.348(6) . ?
N3 C25 1.480(6) . ?
N3 C24 1.369(7) . ?
C30 C35 1.424(7) . ?
C30 C29 1.402(7) . ?
C30 C31 1.417(7) . ?
C35 C36 1.386(7) . ?
C35 C34 1.432(7) . ?
C42 C29 1.400(7) . ?
C42 C37 1.436(7) . ?
C42 C41 1.429(7) . ?
C29 C28 1.504(6) . ?
C36 H36 0.9300 . ?
C36 C37 1.372(7) . ?
C37 C38 1.416(8) . ?
C3 H3 0.9300 . ?
C3 C2 1.323(8) . ?
C2 H2 0.9300 . ?
C21 C8 1.445(9) . ?
C21 C20 1.428(9) . ?
C21 C16 1.420(8) . ?
C9 C8 1.341(9) . ?
C9 C14 1.448(9) . ?
C9 C10 1.391(9) . ?
C34 H34 0.9300 . ?
C34 C33 1.352(9) . ?
C25 H25 0.9800 . ?
C25 C27 1.517(8) . ?
C25 C26 1.498(8) . ?
C31 H31 0.9300 . ?
C31 C32 1.349(9) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C7 C8 1.530(8) . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C41 H41 0.9300 . ?
C41 C016 1.339(9) . ?
C38 H38 0.9300 . ?
C38 C39 1.336(9) . ?
C23 H23 0.9300 . ?
C23 C24 1.338(8) . ?
C24 H24 0.9300 . ?
C33 H33 0.9300 . ?
C33 C32 1.389(9) . ?
C14 C13 1.400(11) . ?
C14 C15 1.370(11) . ?
C20 H20 0.9300 . ?
C20 C01E 1.353(9) . ?
C16 C17 1.417(10) . ?
C16 C15 1.417(11) . ?
C32 H32 0.9300 . ?
C10 H10 0.9300 . ?
C10 C11 1.357(10) . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C4 H4 0.9800 . ?
C4 C6 1.539(10) . ?
C4 C43 1.475(10) . ?
C39 H39 0.9300 . ?
C39 C016 1.405(10) . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C016 H016 0.9300 . ?
C17 H17 0.9300 . ?
C17 C18 1.293(11) . ?
C13 H13 0.9300 . ?
C13 C12 1.308(12) . ?
C15 H15 0.9300 . ?
C12 H12 0.9300 . ?
C12 C11 1.393(11) . ?
C18 H18 0.9300 . ?
C18 C01E 1.398(11) . ?
C01E H01E 0.9300 . ?
C11 H11 0.9300 . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C43 H43A 0.9600 . ?
C43 H43B 0.9600 . ?
C43 H43C 0.9600 . ?

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
Br1 Zn1 Br2 115.32(3) . . ?
S2 Zn1 Br2 105.38(4) . . ?
S2 Zn1 Br1 109.22(4) . . ?
S1 Zn1 Br2 112.45(4) . . ?
S1 Zn1 Br1 105.70(4) . . ?
S1 Zn1 S2 108.64(5) . . ?
C22 S2 Zn1 102.12(16) . . ?
C1 S1 Zn1 100.91(16) . . ?
C1 N2 C3 108.7(4) . . ?
C1 N2 C7 124.3(4) . . ?
C3 N2 C7 126.8(4) . . ?
C22 N4 C28 124.2(4) . . ?
C22 N4 C23 109.9(4) . . ?
C23 N4 C28 125.8(4) . . ?
C1 N1 C2 108.5(4) . . ?
C1 N1 C4 126.3(4) . . ?
C2 N1 C4 125.2(5) . . ?
C22 N3 C25 125.4(4) . . ?
C22 N3 C24 109.1(4) . . ?
C24 N3 C25 125.4(4) . . ?
C29 C30 C35 119.1(5) . . ?
C29 C30 C31 123.1(5) . . ?
C31 C30 C35 117.8(5) . . ?
N4 C22 S2 127.1(4) . . ?
N4 C22 N3 106.3(4) . . ?
N3 C22 S2 126.6(4) . . ?
C30 C35 C34 118.8(5) . . ?
C36 C35 C30 119.3(5) . . ?
C36 C35 C34 121.9(5) . . ?
N2 C1 S1 126.3(4) . . ?
N1 C1 S1 126.5(4) . . ?
N1 C1 N2 107.2(4) . . ?
C29 C42 C37 119.2(5) . . ?
C29 C42 C41 124.4(5) . . ?
C41 C42 C37 116.4(5) . . ?
C30 C29 C28 119.1(5) . . ?
C42 C29 C30 120.8(4) . . ?
C42 C29 C28 120.0(5) . . ?
C35 C36 H36 118.8 . . ?
C37 C36 C35 122.4(5) . . ?
C37 C36 H36 118.8 . . ?
C36 C37 C42 119.0(5) . . ?
C36 C37 C38 122.1(5) . . ?
C38 C37 C42 118.8(5) . . ?
N2 C3 H3 126.4 . . ?
C2 C3 N2 107.2(5) . . ?
C2 C3 H3 126.4 . . ?
N1 C2 H2 125.8 . . ?
C3 C2 N1 108.4(5) . . ?
C3 C2 H2 125.8 . . ?
C20 C21 C8 124.6(6) . . ?
C16 C21 C8 118.5(6) . . ?
C16 C21 C20 116.9(6) . . ?
C8 C9 C14 119.6(7) . . ?
C8 C9 C10 123.5(6) . . ?
C10 C9 C14 116.8(7) . . ?
C35 C34 H34 119.5 . . ?
C33 C34 C35 121.1(6) . . ?
C33 C34 H34 119.5 . . ?
N3 C25 H25 108.4 . . ?
N3 C25 C27 108.3(5) . . ?
N3 C25 C26 110.8(5) . . ?
C27 C25 H25 108.4 . . ?
C26 C25 H25 108.4 . . ?
C26 C25 C27 112.4(5) . . ?
C30 C31 H31 119.6 . . ?
C32 C31 C30 120.7(6) . . ?
C32 C31 H31 119.6 . . ?
N2 C7 H7A 109.6 . . ?
N2 C7 H7B 109.6 . . ?
N2 C7 C8 110.3(5) . . ?
H7A C7 H7B 108.1 . . ?
C8 C7 H7A 109.6 . . ?
C8 C7 H7B 109.6 . . ?
N4 C28 C29 113.5(4) . . ?
N4 C28 H28A 108.9 . . ?
N4 C28 H28B 108.9 . . ?
C29 C28 H28A 108.9 . . ?
C29 C28 H28B 108.9 . . ?
H28A C28 H28B 107.7 . . ?
C42 C41 H41 119.2 . . ?
C016 C41 C42 121.6(6) . . ?
C016 C41 H41 119.2 . . ?
C21 C8 C7 116.3(6) . . ?
C9 C8 C21 121.8(6) . . ?
C9 C8 C7 121.9(6) . . ?
C37 C38 H38 118.9 . . ?
C39 C38 C37 122.3(6) . . ?
C39 C38 H38 118.8 . . ?
N4 C23 H23 126.8 . . ?
C24 C23 N4 106.4(5) . . ?
C24 C23 H23 126.8 . . ?
N3 C24 H24 125.8 . . ?
C23 C24 N3 108.3(5) . . ?
C23 C24 H24 125.8 . . ?
C34 C33 H33 120.3 . . ?
C34 C33 C32 119.3(6) . . ?
C32 C33 H33 120.3 . . ?
C13 C14 C9 120.1(8) . . ?
C15 C14 C9 119.0(8) . . ?
C15 C14 C13 120.9(8) . . ?
C21 C20 H20 119.6 . . ?
C01E C20 C21 120.7(7) . . ?
C01E C20 H20 119.6 . . ?
C17 C16 C21 118.7(7) . . ?
C17 C16 C15 123.1(7) . . ?
C15 C16 C21 118.0(7) . . ?
C31 C32 C33 122.4(6) . . ?
C31 C32 H32 118.8 . . ?
C33 C32 H32 118.8 . . ?
C9 C10 H10 119.5 . . ?
C11 C10 C9 121.1(7) . . ?
C11 C10 H10 119.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
N1 C4 H4 108.6 . . ?
N1 C4 C6 108.4(6) . . ?
N1 C4 C43 110.3(6) . . ?
C6 C4 H4 108.6 . . ?
C43 C4 H4 108.6 . . ?
C43 C4 C6 112.1(7) . . ?
C38 C39 H39 120.5 . . ?
C38 C39 C016 119.1(6) . . ?
C016 C39 H39 120.5 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C41 C016 C39 121.6(6) . . ?
C41 C016 H016 119.2 . . ?
C39 C016 H016 119.2 . . ?
C16 C17 H17 118.8 . . ?
C18 C17 C16 122.4(8) . . ?
C18 C17 H17 118.8 . . ?
C14 C13 H13 120.3 . . ?
C12 C13 C14 119.3(9) . . ?
C12 C13 H13 120.3 . . ?
C14 C15 C16 122.4(7) . . ?
C14 C15 H15 118.8 . . ?
C16 C15 H15 118.8 . . ?
C13 C12 H12 118.6 . . ?
C13 C12 C11 122.9(10) . . ?
C11 C12 H12 118.6 . . ?
C17 C18 H18 119.7 . . ?
C17 C18 C01E 120.6(8) . . ?
C01E C18 H18 119.7 . . ?
C20 C01E C18 120.7(8) . . ?
C20 C01E H01E 119.7 . . ?
C18 C01E H01E 119.7 . . ?
C10 C11 C12 119.8(9) . . ?
C10 C11 H11 120.1 . . ?
C12 C11 H11 120.1 . . ?
C4 C6 H6A 109.5 . . ?
C4 C6 H6B 109.5 . . ?
C4 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C4 C43 H43A 109.5 . . ?
C4 C43 H43B 109.5 . . ?
C4 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?

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
Zn1 S2 C22 N4 -62.5(4) . . . . ?
Zn1 S2 C22 N3 120.2(4) . . . . ?
Zn1 S1 C1 N2 -72.7(4) . . . . ?
Zn1 S1 C1 N1 110.1(4) . . . . ?
N2 C3 C2 N1 -0.2(7) . . . . ?
N2 C7 C8 C21 -93.1(7) . . . . ?
N2 C7 C8 C9 85.4(7) . . . . ?
N4 C23 C24 N3 -1.0(8) . . . . ?
C30 C35 C36 C37 0.6(8) . . . . ?
C30 C35 C34 C33 -0.5(8) . . . . ?
C30 C29 C28 N4 82.6(6) . . . . ?
C30 C31 C32 C33 -0.5(10) . . . . ?
C22 N4 C28 C29 -157.5(5) . . . . ?
C22 N4 C23 C24 1.2(7) . . . . ?
C22 N3 C25 C27 -120.6(6) . . . . ?
C22 N3 C25 C26 115.7(6) . . . . ?
C22 N3 C24 C23 0.5(7) . . . . ?
C35 C30 C29 C42 -1.6(7) . . . . ?
C35 C30 C29 C28 175.6(4) . . . . ?
C35 C30 C31 C32 0.3(8) . . . . ?
C35 C36 C37 C42 1.2(8) . . . . ?
C35 C36 C37 C38 -178.5(5) . . . . ?
C35 C34 C33 C32 0.3(9) . . . . ?
C1 N2 C3 C2 0.8(6) . . . . ?
C1 N2 C7 C8 -160.9(5) . . . . ?
C1 N1 C2 C3 -0.5(6) . . . . ?
C1 N1 C4 C6 103.9(7) . . . . ?
C1 N1 C4 C43 -133.0(7) . . . . ?
C42 C29 C28 N4 -100.1(6) . . . . ?
C42 C37 C38 C39 1.7(9) . . . . ?
C42 C41 C016 C39 -1.5(10) . . . . ?
C29 C30 C35 C36 -0.4(7) . . . . ?
C29 C30 C35 C34 -179.9(4) . . . . ?
C29 C30 C31 C32 -179.6(5) . . . . ?
C29 C42 C37 C36 -3.2(7) . . . . ?
C29 C42 C37 C38 176.5(5) . . . . ?
C29 C42 C41 C016 -176.5(5) . . . . ?
C36 C35 C34 C33 -180.0(5) . . . . ?
C36 C37 C38 C39 -178.7(6) . . . . ?
C37 C42 C29 C30 3.4(7) . . . . ?
C37 C42 C29 C28 -173.8(4) . . . . ?
C37 C42 C41 C016 2.9(8) . . . . ?
C37 C38 C39 C016 -0.2(10) . . . . ?
C3 N2 C1 S1 -178.8(4) . . . . ?
C3 N2 C1 N1 -1.1(5) . . . . ?
C3 N2 C7 C8 25.5(8) . . . . ?
C2 N1 C1 S1 178.7(4) . . . . ?
C2 N1 C1 N2 1.0(5) . . . . ?
C2 N1 C4 C6 -76.3(8) . . . . ?
C2 N1 C4 C43 46.8(9) . . . . ?
C21 C20 C01E C18 1.4(11) . . . . ?
C21 C16 C17 C18 -1.6(11) . . . . ?
C21 C16 C15 C14 -5.3(12) . . . . ?
C9 C14 C13 C12 -2.3(12) . . . . ?
C9 C14 C15 C16 6.5(13) . . . . ?
C9 C10 C11 C12 -1.3(11) . . . . ?
C34 C35 C36 C37 -179.9(5) . . . . ?
C34 C33 C32 C31 0.1(10) . . . . ?
C25 N3 C22 S2 -5.4(8) . . . . ?
C25 N3 C22 N4 176.8(5) . . . . ?
C25 N3 C24 C23 -176.1(6) . . . . ?
C31 C30 C35 C36 179.7(5) . . . . ?
C31 C30 C35 C34 0.2(7) . . . . ?
C31 C30 C29 C42 178.2(5) . . . . ?
C31 C30 C29 C28 -4.6(7) . . . . ?
C7 N2 C1 S1 6.6(7) . . . . ?
C7 N2 C1 N1 -175.7(5) . . . . ?
C7 N2 C3 C2 175.2(5) . . . . ?
C28 N4 C22 S2 6.1(7) . . . . ?
C28 N4 C22 N3 -176.2(5) . . . . ?
C28 N4 C23 C24 176.4(6) . . . . ?
C41 C42 C29 C30 -177.3(5) . . . . ?
C41 C42 C29 C28 5.6(7) . . . . ?
C41 C42 C37 C36 177.5(5) . . . . ?
C41 C42 C37 C38 -2.9(7) . . . . ?
C8 C21 C20 C01E 176.2(7) . . . . ?
C8 C21 C16 C17 -176.3(6) . . . . ?
C8 C21 C16 C15 -1.6(10) . . . . ?
C8 C9 C14 C13 178.2(7) . . . . ?
C8 C9 C14 C15 -0.5(10) . . . . ?
C8 C9 C10 C11 -176.3(7) . . . . ?
C38 C39 C016 C41 0.1(10) . . . . ?
C23 N4 C22 S2 -178.7(4) . . . . ?
C23 N4 C22 N3 -0.9(6) . . . . ?
C23 N4 C28 C29 28.0(8) . . . . ?
C24 N3 C22 S2 178.1(4) . . . . ?
C24 N3 C22 N4 0.3(6) . . . . ?
C24 N3 C25 C27 55.4(7) . . . . ?
C24 N3 C25 C26 -68.3(8) . . . . ?
C14 C9 C8 C21 -6.5(10) . . . . ?
C14 C9 C8 C7 175.2(6) . . . . ?
C14 C9 C10 C11 1.1(10) . . . . ?
C14 C13 C12 C11 2.2(15) . . . . ?
C20 C21 C8 C9 -170.3(6) . . . . ?
C20 C21 C8 C7 8.2(9) . . . . ?
C20 C21 C16 C17 1.7(9) . . . . ?
C20 C21 C16 C15 176.4(7) . . . . ?
C16 C21 C8 C9 7.5(10) . . . . ?
C16 C21 C8 C7 -174.0(5) . . . . ?
C16 C21 C20 C01E -1.7(9) . . . . ?
C16 C17 C18 C01E 1.4(13) . . . . ?
C10 C9 C8 C21 171.0(6) . . . . ?
C10 C9 C8 C7 -7.4(10) . . . . ?
C10 C9 C14 C13 0.6(10) . . . . ?
C10 C9 C14 C15 -178.1(7) . . . . ?
C4 N1 C1 S1 -1.4(7) . . . . ?
C4 N1 C1 N2 -179.1(5) . . . . ?
C4 N1 C2 C3 179.6(5) . . . . ?
C17 C16 C15 C14 169.1(8) . . . . ?
C17 C18 C01E C20 -1.3(13) . . . . ?
C13 C14 C15 C16 -172.2(8) . . . . ?
C13 C12 C11 C10 -0.5(14) . . . . ?
C15 C14 C13 C12 176.4(9) . . . . ?
C15 C16 C17 C18 -176.0(9) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.000 0.500 204.7 39.0 ?
2 -0.074 0.431 0.083 8.9 0.0 ?
3 0.000 0.500 0.500 19.0 0.0 ?
4 0.074 0.569 0.917 8.9 0.0 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_3
_database_code_depnum_ccdc_archive 'CCDC 2392307'
loop_
_audit_author_name
_audit_author_address
'Prabusankar Ganesan'
;Indian Institute of Technology Hyderabad
India
;
_audit_update_record             
;
2024-10-18 deposited with the CCDC.	2024-12-02 downloaded from the CCDC.
;
_audit_creation_date             2024-06-23
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C42 H40 I2 N4 S2 Zn'
_chemical_formula_sum            'C42 H40 I2 N4 S2 Zn'
_chemical_formula_weight         984.07
_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'
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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/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                   10.1471(17)
_cell_length_b                   18.739(3)
_cell_length_c                   22.137(4)
_cell_angle_alpha                90
_cell_angle_beta                 98.777(6)
_cell_angle_gamma                90
_cell_volume                     4160.0(12)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    1688
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      19.11
_cell_measurement_theta_min      2.30
_shelx_estimated_absorpt_T_max   0.719
_shelx_estimated_absorpt_T_min   0.666
_exptl_absorpt_coefficient_mu    2.209
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.5584
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'metallic light colourless'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.571
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1952
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.16
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1543
_diffrn_reflns_av_unetI/netI     0.0629
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            148885
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.351
_diffrn_reflns_theta_min         1.862
_diffrn_ambient_temperature      273.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.989
_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           1.4
_diffrn_source_power             0.07
_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                5740
_reflns_number_total             9316
_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 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.881
_refine_diff_density_min         -0.952
_refine_diff_density_rms         0.081
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     464
_refine_ls_number_reflns         9316
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0995
_refine_ls_R_factor_gt           0.0471
_refine_ls_restrained_S_all      1.016
_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)+(0.0339P)²+4.6072P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0908
_refine_ls_wR_factor_ref         0.1076
_refine_special_details          ?
_olex2_refinement_description    
;
1.a Ternary CH refined with riding coordinates:
 C42(H42), C38(H38)
1.b Secondary CH2 refined with riding coordinates:
 C7(H7A,H7B), C23(H23A,H23B)
1.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C41(H41), C11(H11), C13(H13), C14(H14), C15(H15), C16(H16), C17(H17),
 C18(H18), C19(H19), C20(H20), C21(H21), C22(H22), C26(H26), C27(H27), C28(H28),
  C29(H29), C31(H31), C33(H33), C34(H34), C35(H35), C36(H36)
1.d Idealised Me refined as rotating group:
 C5(H5A,H5B,H5C), C6(H6A,H6B,H6C), C39(H39A,H39B,H39C), C40(H40A,H40B,H40C)
;
_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
I1 I 0.42339(3) 0.31849(2) 0.47980(2) 0.07718(14) Uani 1 1 d . . . . .
I2 I 0.20189(4) 0.24304(2) 0.62445(2) 0.07268(14) Uani 1 1 d . . . . .
Zn1 Zn 0.19806(5) 0.29383(3) 0.51434(2) 0.04587(14) Uani 1 1 d . . . . .
S1 S 0.06913(12) 0.40082(6) 0.50405(5) 0.0505(3) Uani 1 1 d . . . . .
S2 S 0.07712(11) 0.20838(7) 0.44886(5) 0.0494(3) Uani 1 1 d . . . . .
N1 N 0.1643(3) 0.44315(19) 0.62083(16) 0.0474(9) Uani 1 1 d . . . . .
N2 N -0.0474(4) 0.4236(2) 0.60581(16) 0.0502(9) Uani 1 1 d . . . . .
C3 C 0.3654(4) 0.5713(2) 0.64919(19) 0.0466(11) Uani 1 1 d . . . . .
C4 C 0.1719(4) 0.2013(2) 0.39161(17) 0.0404(10) Uani 1 1 d . . . . .
N5 N 0.1515(4) 0.2336(2) 0.33667(16) 0.0501(9) Uani 1 1 d . . . . .
N6 N 0.2773(3) 0.15845(19) 0.39141(14) 0.0425(8) Uani 1 1 d . . . . .
C1 C 0.0618(4) 0.4228(2) 0.57878(19) 0.0438(10) Uani 1 1 d . . . . .
C2 C 0.1190(5) 0.4554(3) 0.6753(2) 0.0610(13) Uani 1 1 d . . . . .
H2 H 0.170241 0.469525 0.711789 0.073 Uiso 1 1 calc R U . . .
C41 C -0.0116(5) 0.4433(3) 0.6662(2) 0.0631(14) Uani 1 1 d . . . . .
H41 H -0.068465 0.447340 0.695171 0.076 Uiso 1 1 calc R U . . .
C42 C -0.1833(5) 0.4036(3) 0.5761(2) 0.0604(13) Uani 1 1 d . . . . .
H42 H -0.182203 0.400005 0.532005 0.072 Uiso 1 1 calc R U . . .
C5 C -0.2829(5) 0.4604(3) 0.5864(3) 0.0851(18) Uani 1 1 d . . . . .
H5A H -0.289261 0.463079 0.629208 0.128 Uiso 1 1 calc R U . . .
H5B H -0.368554 0.448715 0.563855 0.128 Uiso 1 1 calc R U . . .
H5C H -0.254121 0.505698 0.572843 0.128 Uiso 1 1 calc R U . . .
C6 C -0.2176(6) 0.3305(3) 0.5990(3) 0.099(2) Uani 1 1 d . . . . .
H6A H -0.151058 0.296697 0.591296 0.148 Uiso 1 1 calc R U . . .
H6B H -0.303109 0.315864 0.577961 0.148 Uiso 1 1 calc R U . . .
H6C H -0.220309 0.332868 0.642070 0.148 Uiso 1 1 calc R U . . .
C7 C 0.3030(4) 0.4492(3) 0.6087(2) 0.0547(12) Uani 1 1 d . . . . .
H7A H 0.302359 0.467630 0.567750 0.066 Uiso 1 1 calc R U . . .
H7B H 0.342951 0.402069 0.610560 0.066 Uiso 1 1 calc R U . . .
C8 C 0.3868(4) 0.4973(3) 0.65365(19) 0.0486(11) Uani 1 1 d . . . . .
C9 C 0.4879(5) 0.4692(3) 0.6974(2) 0.0519(12) Uani 1 1 d . . . . .
C10 C 0.5722(5) 0.5177(3) 0.7366(2) 0.0594(13) Uani 1 1 d . . . . .
C11 C 0.5479(5) 0.5898(3) 0.7320(2) 0.0630(14) Uani 1 1 d . . . . .
H11 H 0.600974 0.620442 0.758351 0.076 Uiso 1 1 calc R U . . .
C12 C 0.4477(5) 0.6184(3) 0.6898(2) 0.0538(12) Uani 1 1 d . . . . .
C13 C 0.2649(5) 0.6028(3) 0.6059(2) 0.0582(12) Uani 1 1 d . . . . .
H13 H 0.208895 0.573373 0.579672 0.070 Uiso 1 1 calc R U . . .
C14 C 0.2479(6) 0.6739(3) 0.6016(3) 0.0711(15) Uani 1 1 d . . . . .
H14 H 0.181321 0.692743 0.572378 0.085 Uiso 1 1 calc R U . . .
C15 C 0.3303(6) 0.7200(3) 0.6410(3) 0.0779(17) Uani 1 1 d . . . . .
H15 H 0.318904 0.769143 0.637196 0.093 Uiso 1 1 calc R U . . .
C16 C 0.4251(6) 0.6935(3) 0.6841(3) 0.0721(15) Uani 1 1 d . . . . .
H16 H 0.476891 0.724510 0.710716 0.087 Uiso 1 1 calc R U . . .
C17 C 0.6794(6) 0.4893(4) 0.7789(2) 0.0779(17) Uani 1 1 d . . . . .
H17 H 0.734268 0.520515 0.803931 0.094 Uiso 1 1 calc R U . . .
C18 C 0.7032(7) 0.4203(5) 0.7836(3) 0.095(2) Uani 1 1 d . . . . .
H18 H 0.774681 0.403626 0.811312 0.114 Uiso 1 1 calc R U . . .
C19 C 0.6217(7) 0.3720(4) 0.7470(3) 0.089(2) Uani 1 1 d . . . . .
H19 H 0.639147 0.323353 0.751168 0.107 Uiso 1 1 calc R U . . .
C20 C 0.5155(5) 0.3951(3) 0.7048(2) 0.0684(14) Uani 1 1 d . . . . .
H20 H 0.462026 0.362016 0.681173 0.082 Uiso 1 1 calc R U . . .
C21 C 0.2435(5) 0.2101(3) 0.3027(2) 0.0627(13) Uani 1 1 d . . . . .
H21 H 0.249340 0.223698 0.262769 0.075 Uiso 1 1 calc R U . . .
C22 C 0.3241(5) 0.1640(3) 0.33644(19) 0.0551(12) Uani 1 1 d . . . . .
H22 H 0.397054 0.140338 0.325052 0.066 Uiso 1 1 calc R U . . .
C23 C 0.3374(5) 0.1153(2) 0.44428(19) 0.0501(11) Uani 1 1 d . . . . .
H23A H 0.267687 0.100272 0.467010 0.060 Uiso 1 1 calc R U . . .
H23B H 0.399545 0.144749 0.471104 0.060 Uiso 1 1 calc R U . . .
C24 C 0.4090(4) 0.0508(2) 0.42641(18) 0.0460(11) Uani 1 1 d . . . . .
C25 C 0.5497(5) 0.0497(3) 0.4352(2) 0.0522(12) Uani 1 1 d . . . . .
C26 C 0.6307(5) 0.1102(3) 0.4552(2) 0.0669(14) Uani 1 1 d . . . . .
H26 H 0.590528 0.153165 0.462995 0.080 Uiso 1 1 calc R U . . .
C27 C 0.7656(6) 0.1054(4) 0.4630(3) 0.089(2) Uani 1 1 d . . . . .
H27 H 0.816847 0.145421 0.475353 0.107 Uiso 1 1 calc R U . . .
C28 C 0.8292(7) 0.0410(5) 0.4527(3) 0.098(2) Uani 1 1 d . . . . .
H28 H 0.921849 0.038641 0.458648 0.118 Uiso 1 1 calc R U . . .
C29 C 0.7578(7) -0.0167(4) 0.4345(3) 0.086(2) Uani 1 1 d . . . . .
H29 H 0.801901 -0.059093 0.428616 0.104 Uiso 1 1 calc R U . . .
C30 C 0.6158(5) -0.0156(3) 0.4238(2) 0.0631(14) Uani 1 1 d . . . . .
C31 C 0.5385(7) -0.0751(3) 0.4027(2) 0.0778(18) Uani 1 1 d . . . . .
H31 H 0.581864 -0.117262 0.395431 0.093 Uiso 1 1 calc R U . . .
C32 C 0.4007(7) -0.0740(3) 0.3923(2) 0.0689(14) Uani 1 1 d . . . . .
C33 C 0.3241(10) -0.1348(4) 0.3723(3) 0.106(2) Uani 1 1 d . . . . .
H33 H 0.366514 -0.177252 0.365095 0.127 Uiso 1 1 calc R U . . .
C34 C 0.1883(10) -0.1315(5) 0.3634(4) 0.124(3) Uani 1 1 d . . . . .
H34 H 0.138377 -0.171991 0.350980 0.149 Uiso 1 1 calc R U . . .
C35 C 0.1248(8) -0.0685(5) 0.3727(3) 0.108(2) Uani 1 1 d . . . . .
H35 H 0.032090 -0.066882 0.365474 0.130 Uiso 1 1 calc R U . . .
C36 C 0.1928(6) -0.0092(3) 0.3918(2) 0.0765(16) Uani 1 1 d . . . . .
H36 H 0.146542 0.032608 0.397198 0.092 Uiso 1 1 calc R U . . .
C37 C 0.3353(5) -0.0092(3) 0.4042(2) 0.0580(12) Uani 1 1 d . . . . .
C38 C 0.0447(5) 0.2859(3) 0.3172(2) 0.0721(15) Uani 1 1 d . . . . .
H38 H -0.000625 0.295583 0.352404 0.086 Uiso 1 1 calc R U . . .
C39 C 0.0996(8) 0.3536(4) 0.2987(4) 0.135(3) Uani 1 1 d . . . . .
H39A H 0.158800 0.373364 0.332540 0.202 Uiso 1 1 calc R U . . .
H39B H 0.028092 0.386524 0.286184 0.202 Uiso 1 1 calc R U . . .
H39C H 0.147729 0.345280 0.265247 0.202 Uiso 1 1 calc R U . . .
C40 C -0.0552(6) 0.2521(4) 0.2682(3) 0.108(2) Uani 1 1 d . . . . .
H40A H -0.013916 0.243232 0.232657 0.163 Uiso 1 1 calc R U . . .
H40B H -0.129537 0.283804 0.257619 0.163 Uiso 1 1 calc R U . . .
H40C H -0.085828 0.207912 0.282943 0.163 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
I1 Zn1 2.5613(7) . ?
I2 Zn1 2.6113(7) . ?
Zn1 S1 2.3857(13) . ?
Zn1 S2 2.3725(13) . ?
S1 C1 1.717(4) . ?
S2 C4 1.709(4) . ?
N1 C1 1.341(5) . ?
N1 C2 1.373(5) . ?
N1 C7 1.476(5) . ?
N2 C1 1.337(5) . ?
N2 C41 1.380(6) . ?
N2 C42 1.483(6) . ?
C3 C8 1.405(6) . ?
C3 C12 1.434(6) . ?
C3 C13 1.417(6) . ?
C4 N5 1.346(5) . ?
C4 N6 1.337(5) . ?
N5 C21 1.358(6) . ?
N5 C38 1.476(6) . ?
N6 C22 1.376(5) . ?
N6 C23 1.476(5) . ?
C2 H2 0.9300 . ?
C2 C41 1.329(7) . ?
C41 H41 0.9300 . ?
C42 H42 0.9800 . ?
C42 C5 1.510(7) . ?
C42 C6 1.518(7) . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C7 C8 1.505(6) . ?
C8 C9 1.402(6) . ?
C9 C10 1.444(7) . ?
C9 C20 1.422(7) . ?
C10 C11 1.373(7) . ?
C10 C17 1.425(7) . ?
C11 H11 0.9300 . ?
C11 C12 1.380(7) . ?
C12 C16 1.428(7) . ?
C13 H13 0.9300 . ?
C13 C14 1.345(7) . ?
C14 H14 0.9300 . ?
C14 C15 1.409(8) . ?
C15 H15 0.9300 . ?
C15 C16 1.343(8) . ?
C16 H16 0.9300 . ?
C17 H17 0.9300 . ?
C17 C18 1.317(9) . ?
C18 H18 0.9300 . ?
C18 C19 1.398(9) . ?
C19 H19 0.9300 . ?
C19 C20 1.384(8) . ?
C20 H20 0.9300 . ?
C21 H21 0.9300 . ?
C21 C22 1.337(6) . ?
C22 H22 0.9300 . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C23 C24 1.494(6) . ?
C24 C25 1.411(6) . ?
C24 C37 1.397(6) . ?
C25 C26 1.430(7) . ?
C25 C30 1.437(7) . ?
C26 H26 0.9300 . ?
C26 C27 1.357(8) . ?
C27 H27 0.9300 . ?
C27 C28 1.404(10) . ?
C28 H28 0.9300 . ?
C28 C29 1.329(9) . ?
C29 H29 0.9300 . ?
C29 C30 1.425(8) . ?
C30 C31 1.402(8) . ?
C31 H31 0.9300 . ?
C31 C32 1.382(8) . ?
C32 C33 1.411(9) . ?
C32 C37 1.428(7) . ?
C33 H33 0.9300 . ?
C33 C34 1.364(10) . ?
C34 H34 0.9300 . ?
C34 C35 1.376(11) . ?
C35 H35 0.9300 . ?
C35 C36 1.342(9) . ?
C36 H36 0.9300 . ?
C36 C37 1.429(7) . ?
C38 H38 0.9800 . ?
C38 C39 1.470(9) . ?
C38 C40 1.507(8) . ?
C39 H39A 0.9600 . ?
C39 H39B 0.9600 . ?
C39 H39C 0.9600 . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9600 . ?

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
I1 Zn1 I2 117.24(2) . . ?
S1 Zn1 I1 108.75(4) . . ?
S1 Zn1 I2 108.99(3) . . ?
S2 Zn1 I1 109.96(3) . . ?
S2 Zn1 I2 104.89(4) . . ?
S2 Zn1 S1 106.49(5) . . ?
C1 S1 Zn1 102.31(15) . . ?
C4 S2 Zn1 102.03(14) . . ?
C1 N1 C2 109.2(4) . . ?
C1 N1 C7 123.8(4) . . ?
C2 N1 C7 127.0(4) . . ?
C1 N2 C41 108.8(4) . . ?
C1 N2 C42 125.2(4) . . ?
C41 N2 C42 125.9(4) . . ?
C8 C3 C12 119.7(4) . . ?
C8 C3 C13 123.1(4) . . ?
C13 C3 C12 117.2(4) . . ?
N5 C4 S2 127.5(3) . . ?
N6 C4 S2 126.1(3) . . ?
N6 C4 N5 106.2(3) . . ?
C4 N5 C21 109.3(4) . . ?
C4 N5 C38 124.5(4) . . ?
C21 N5 C38 126.1(4) . . ?
C4 N6 C22 110.0(3) . . ?
C4 N6 C23 124.0(3) . . ?
C22 N6 C23 125.9(4) . . ?
N1 C1 S1 126.4(3) . . ?
N2 C1 S1 126.5(3) . . ?
N2 C1 N1 107.1(4) . . ?
N1 C2 H2 126.3 . . ?
C41 C2 N1 107.3(4) . . ?
C41 C2 H2 126.3 . . ?
N2 C41 H41 126.2 . . ?
C2 C41 N2 107.6(4) . . ?
C2 C41 H41 126.2 . . ?
N2 C42 H42 108.0 . . ?
N2 C42 C5 110.6(4) . . ?
N2 C42 C6 109.0(4) . . ?
C5 C42 H42 108.0 . . ?
C5 C42 C6 113.1(5) . . ?
C6 C42 H42 108.0 . . ?
C42 C5 H5A 109.5 . . ?
C42 C5 H5B 109.5 . . ?
C42 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C42 C6 H6A 109.5 . . ?
C42 C6 H6B 109.5 . . ?
C42 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
N1 C7 H7A 109.1 . . ?
N1 C7 H7B 109.1 . . ?
N1 C7 C8 112.6(3) . . ?
H7A C7 H7B 107.8 . . ?
C8 C7 H7A 109.1 . . ?
C8 C7 H7B 109.1 . . ?
C3 C8 C7 118.6(4) . . ?
C9 C8 C3 120.5(4) . . ?
C9 C8 C7 120.8(4) . . ?
C8 C9 C10 118.9(4) . . ?
C8 C9 C20 123.8(5) . . ?
C20 C9 C10 117.3(5) . . ?
C11 C10 C9 119.4(4) . . ?
C11 C10 C17 121.8(5) . . ?
C17 C10 C9 118.8(5) . . ?
C10 C11 H11 118.7 . . ?
C10 C11 C12 122.6(5) . . ?
C12 C11 H11 118.7 . . ?
C11 C12 C3 118.9(5) . . ?
C11 C12 C16 122.3(5) . . ?
C16 C12 C3 118.8(5) . . ?
C3 C13 H13 118.9 . . ?
C14 C13 C3 122.2(5) . . ?
C14 C13 H13 118.9 . . ?
C13 C14 H14 119.8 . . ?
C13 C14 C15 120.3(5) . . ?
C15 C14 H14 119.8 . . ?
C14 C15 H15 119.8 . . ?
C16 C15 C14 120.5(5) . . ?
C16 C15 H15 119.8 . . ?
C12 C16 H16 119.5 . . ?
C15 C16 C12 121.0(5) . . ?
C15 C16 H16 119.5 . . ?
C10 C17 H17 119.0 . . ?
C18 C17 C10 122.1(6) . . ?
C18 C17 H17 119.0 . . ?
C17 C18 H18 119.8 . . ?
C17 C18 C19 120.3(6) . . ?
C19 C18 H18 119.8 . . ?
C18 C19 H19 119.4 . . ?
C20 C19 C18 121.3(6) . . ?
C20 C19 H19 119.4 . . ?
C9 C20 H20 119.9 . . ?
C19 C20 C9 120.2(6) . . ?
C19 C20 H20 119.9 . . ?
N5 C21 H21 125.9 . . ?
C22 C21 N5 108.2(4) . . ?
C22 C21 H21 125.9 . . ?
N6 C22 H22 126.9 . . ?
C21 C22 N6 106.2(4) . . ?
C21 C22 H22 126.9 . . ?
N6 C23 H23A 109.0 . . ?
N6 C23 H23B 109.0 . . ?
N6 C23 C24 113.1(3) . . ?
H23A C23 H23B 107.8 . . ?
C24 C23 H23A 109.0 . . ?
C24 C23 H23B 109.0 . . ?
C25 C24 C23 119.8(4) . . ?
C37 C24 C23 119.2(4) . . ?
C37 C24 C25 120.9(4) . . ?
C24 C25 C26 123.6(4) . . ?
C24 C25 C30 118.5(5) . . ?
C26 C25 C30 117.9(5) . . ?
C25 C26 H26 119.7 . . ?
C27 C26 C25 120.5(6) . . ?
C27 C26 H26 119.7 . . ?
C26 C27 H27 119.4 . . ?
C26 C27 C28 121.1(7) . . ?
C28 C27 H27 119.4 . . ?
C27 C28 H28 119.8 . . ?
C29 C28 C27 120.4(6) . . ?
C29 C28 H28 119.8 . . ?
C28 C29 H29 119.0 . . ?
C28 C29 C30 121.9(6) . . ?
C30 C29 H29 119.0 . . ?
C29 C30 C25 118.1(6) . . ?
C31 C30 C25 118.9(5) . . ?
C31 C30 C29 123.0(6) . . ?
C30 C31 H31 118.5 . . ?
C32 C31 C30 123.0(5) . . ?
C32 C31 H31 118.5 . . ?
C31 C32 C33 122.3(6) . . ?
C31 C32 C37 117.9(5) . . ?
C33 C32 C37 119.7(6) . . ?
C32 C33 H33 119.8 . . ?
C34 C33 C32 120.3(7) . . ?
C34 C33 H33 119.8 . . ?
C33 C34 H34 119.9 . . ?
C33 C34 C35 120.2(7) . . ?
C35 C34 H34 119.9 . . ?
C34 C35 H35 119.1 . . ?
C36 C35 C34 121.8(8) . . ?
C36 C35 H35 119.1 . . ?
C35 C36 H36 119.4 . . ?
C35 C36 C37 121.1(6) . . ?
C37 C36 H36 119.4 . . ?
C24 C37 C32 120.7(5) . . ?
C24 C37 C36 122.6(5) . . ?
C32 C37 C36 116.7(5) . . ?
N5 C38 H38 107.7 . . ?
N5 C38 C40 108.4(5) . . ?
C39 C38 N5 111.2(5) . . ?
C39 C38 H38 107.7 . . ?
C39 C38 C40 113.7(6) . . ?
C40 C38 H38 107.7 . . ?
C38 C39 H39A 109.5 . . ?
C38 C39 H39B 109.5 . . ?
C38 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C38 C40 H40A 109.5 . . ?
C38 C40 H40B 109.5 . . ?
C38 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?

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
Zn1 S1 C1 N1 66.8(4) . . . . ?
Zn1 S1 C1 N2 -114.0(4) . . . . ?
Zn1 S2 C4 N5 -98.6(4) . . . . ?
Zn1 S2 C4 N6 86.0(4) . . . . ?
S2 C4 N5 C21 -175.6(4) . . . . ?
S2 C4 N5 C38 4.1(7) . . . . ?
S2 C4 N6 C22 176.6(3) . . . . ?
S2 C4 N6 C23 -6.7(6) . . . . ?
N1 C2 C41 N2 -0.1(6) . . . . ?
N1 C7 C8 C3 -73.0(5) . . . . ?
N1 C7 C8 C9 109.6(5) . . . . ?
C3 C8 C9 C10 -1.8(6) . . . . ?
C3 C8 C9 C20 179.9(4) . . . . ?
C3 C12 C16 C15 -1.2(8) . . . . ?
C3 C13 C14 C15 -0.6(8) . . . . ?
C4 N5 C21 C22 -1.3(6) . . . . ?
C4 N5 C38 C39 123.4(6) . . . . ?
C4 N5 C38 C40 -110.8(5) . . . . ?
C4 N6 C22 C21 -1.1(5) . . . . ?
C4 N6 C23 C24 154.5(4) . . . . ?
N5 C4 N6 C22 0.3(5) . . . . ?
N5 C4 N6 C23 177.1(4) . . . . ?
N5 C21 C22 N6 1.4(6) . . . . ?
N6 C4 N5 C21 0.6(5) . . . . ?
N6 C4 N5 C38 -179.8(4) . . . . ?
N6 C23 C24 C25 105.2(5) . . . . ?
N6 C23 C24 C37 -78.2(5) . . . . ?
C1 N1 C2 C41 -0.7(6) . . . . ?
C1 N1 C7 C8 158.8(4) . . . . ?
C1 N2 C41 C2 0.9(6) . . . . ?
C1 N2 C42 C5 -130.1(5) . . . . ?
C1 N2 C42 C6 104.9(5) . . . . ?
C2 N1 C1 S1 -179.4(3) . . . . ?
C2 N1 C1 N2 1.3(5) . . . . ?
C2 N1 C7 C8 -22.7(7) . . . . ?
C41 N2 C1 S1 179.3(4) . . . . ?
C41 N2 C1 N1 -1.4(5) . . . . ?
C41 N2 C42 C5 52.7(6) . . . . ?
C41 N2 C42 C6 -72.3(6) . . . . ?
C42 N2 C1 S1 1.7(7) . . . . ?
C42 N2 C1 N1 -179.0(4) . . . . ?
C42 N2 C41 C2 178.5(4) . . . . ?
C7 N1 C1 S1 -0.6(6) . . . . ?
C7 N1 C1 N2 -179.9(4) . . . . ?
C7 N1 C2 C41 -179.5(4) . . . . ?
C7 C8 C9 C10 175.5(4) . . . . ?
C7 C8 C9 C20 -2.8(7) . . . . ?
C8 C3 C12 C11 0.9(6) . . . . ?
C8 C3 C12 C16 179.5(4) . . . . ?
C8 C3 C13 C14 -178.6(4) . . . . ?
C8 C9 C10 C11 2.8(6) . . . . ?
C8 C9 C10 C17 -176.7(4) . . . . ?
C8 C9 C20 C19 176.6(5) . . . . ?
C9 C10 C11 C12 -2.0(7) . . . . ?
C9 C10 C17 C18 -0.5(8) . . . . ?
C10 C9 C20 C19 -1.7(7) . . . . ?
C10 C11 C12 C3 0.2(7) . . . . ?
C10 C11 C12 C16 -178.3(5) . . . . ?
C10 C17 C18 C19 -0.7(10) . . . . ?
C11 C10 C17 C18 180.0(6) . . . . ?
C11 C12 C16 C15 177.4(5) . . . . ?
C12 C3 C8 C7 -177.4(4) . . . . ?
C12 C3 C8 C9 0.0(6) . . . . ?
C12 C3 C13 C14 1.4(7) . . . . ?
C13 C3 C8 C7 2.6(6) . . . . ?
C13 C3 C8 C9 180.0(4) . . . . ?
C13 C3 C12 C11 -179.1(4) . . . . ?
C13 C3 C12 C16 -0.6(6) . . . . ?
C13 C14 C15 C16 -1.2(9) . . . . ?
C14 C15 C16 C12 2.1(9) . . . . ?
C17 C10 C11 C12 177.5(5) . . . . ?
C17 C18 C19 C20 0.7(10) . . . . ?
C18 C19 C20 C9 0.5(8) . . . . ?
C20 C9 C10 C11 -178.8(4) . . . . ?
C20 C9 C10 C17 1.7(6) . . . . ?
C21 N5 C38 C39 -57.0(8) . . . . ?
C21 N5 C38 C40 68.7(7) . . . . ?
C22 N6 C23 C24 -29.2(6) . . . . ?
C23 N6 C22 C21 -177.8(4) . . . . ?
C23 C24 C25 C26 -6.3(6) . . . . ?
C23 C24 C25 C30 173.4(4) . . . . ?
C23 C24 C37 C32 -173.8(4) . . . . ?
C23 C24 C37 C36 6.5(7) . . . . ?
C24 C25 C26 C27 179.7(5) . . . . ?
C24 C25 C30 C29 -178.2(4) . . . . ?
C24 C25 C30 C31 1.8(6) . . . . ?
C25 C24 C37 C32 2.7(7) . . . . ?
C25 C24 C37 C36 -176.9(4) . . . . ?
C25 C26 C27 C28 -1.1(8) . . . . ?
C25 C30 C31 C32 0.0(7) . . . . ?
C26 C25 C30 C29 1.5(6) . . . . ?
C26 C25 C30 C31 -178.5(4) . . . . ?
C26 C27 C28 C29 0.6(9) . . . . ?
C27 C28 C29 C30 1.1(9) . . . . ?
C28 C29 C30 C25 -2.1(8) . . . . ?
C28 C29 C30 C31 177.9(5) . . . . ?
C29 C30 C31 C32 180.0(5) . . . . ?
C30 C25 C26 C27 0.0(7) . . . . ?
C30 C31 C32 C33 -178.7(5) . . . . ?
C30 C31 C32 C37 -0.5(8) . . . . ?
C31 C32 C33 C34 179.1(7) . . . . ?
C31 C32 C37 C24 -0.9(7) . . . . ?
C31 C32 C37 C36 178.8(5) . . . . ?
C32 C33 C34 C35 1.3(12) . . . . ?
C33 C32 C37 C24 177.4(5) . . . . ?
C33 C32 C37 C36 -3.0(7) . . . . ?
C33 C34 C35 C36 -1.5(13) . . . . ?
C34 C35 C36 C37 -0.7(11) . . . . ?
C35 C36 C37 C24 -177.5(5) . . . . ?
C35 C36 C37 C32 2.9(8) . . . . ?
C37 C24 C25 C26 177.2(4) . . . . ?
C37 C24 C25 C30 -3.1(6) . . . . ?
C37 C32 C33 C34 0.9(10) . . . . ?
C38 N5 C21 C22 179.1(5) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_4
_database_code_depnum_ccdc_archive 'CCDC 2392308'
loop_
_audit_author_name
_audit_author_address
'Prabusankar Ganesan'
;Indian Institute of Technology Hyderabad
India
;
_audit_update_record             
;
2024-10-18 deposited with the CCDC.	2024-12-02 downloaded from the CCDC.
;
_audit_creation_date             2024-06-23
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_chemical_name_systematic        L6SeZnCl2
_chemical_formula_moiety         'C41.5 H38.5 Cl2 N4 Se2 Zn, C2 H3 N'
_chemical_formula_sum            'C43.5 H41.5 Cl2 N5 Se2 Zn'
_chemical_formula_weight         928.567
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
C 0.00313 0.00162 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.21560 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
Cl 0.14908 0.15974 11.46040 7.19640 6.25560 1.64550 0.01040 1.16620 18.51940
47.77840 -9.55740 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.00304 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
N 0.00612 0.00332 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.52900 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
Se -0.09313 2.23705 17.00060 5.81960 3.97310 4.35430 2.40980 0.27260 15.23720
43.81630 2.84090 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
Zn 0.29151 1.43825 14.07430 7.03180 5.16520 2.41000 3.26550 0.23330 10.31630
58.70970 1.30410 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,-y,-z

_symmetry_Int_Tables_number      2
_cell_length_a                   9.833(4)
_cell_length_b                   12.903(5)
_cell_length_c                   18.383(8)
_cell_angle_alpha                78.137(14)
_cell_angle_beta                 76.450(14)
_cell_angle_gamma                74.168(14)
_cell_volume                     2156.3(15)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9054
_cell_measurement_temperature    298.15
_cell_measurement_theta_max      24.91
_cell_measurement_theta_min      2.19
_exptl_absorpt_coefficient_mu    2.417
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6057
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1135 before and 0.0568 after correction.
The Ratio of minimum to maximum transmission is 0.8126.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            'metallic light green'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.430
_exptl_crystal_description       plate
_exptl_crystal_F_000             940.647
_exptl_crystal_preparation       Methanol
_exptl_crystal_recrystallization_method Methanol
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.17
_diffrn_reflns_av_R_equivalents  0.0518
_diffrn_reflns_av_unetI/netI     0.0437
_diffrn_reflns_Laue_measured_fraction_full 0.9990
_diffrn_reflns_Laue_measured_fraction_max 0.9936
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            41203
_diffrn_reflns_point_group_measured_fraction_full 0.9990
_diffrn_reflns_point_group_measured_fraction_max 0.9936
_diffrn_reflns_theta_full        25.2417
_diffrn_reflns_theta_max         26.55
_diffrn_reflns_theta_min         2.16
_diffrn_ambient_temperature      298.15
_diffrn_measured_fraction_theta_full 0.9990
_diffrn_measured_fraction_theta_max 0.9936
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              12
_reflns_limit_h_min              -11
_reflns_limit_k_max              16
_reflns_limit_k_min              -15
_reflns_limit_l_max              23
_reflns_limit_l_min              0
_reflns_number_gt                6447
_reflns_number_total             8945
_reflns_threshold_expression     I>=2u(I)
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2018)'
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.5-alpha (Bourhis et al., 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.6936
_refine_diff_density_min         -0.4552
_refine_diff_density_rms         0.0988
_refine_ls_d_res_high            0.7950
_refine_ls_d_res_low             9.4308
_refine_ls_goodness_of_fit_ref   1.0150
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    74
_refine_ls_number_parameters     492
_refine_ls_number_reflns         8945
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0626
_refine_ls_R_factor_gt           0.0375
_refine_ls_restrained_S_all      1.0150
_refine_ls_shift/su_max          0.0009
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0409P)²+0.9701P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0857
_refine_ls_wR_factor_ref         0.0959
_olex2_refinement_description    
;
1. Others
 Fixed Sof: C20(0.75) H20a(0.75) H20b(0.75) H20c(0.75) C21(0.75) H21a(0.75)
 H21b(0.75) H21c(0.75)
2.a Ternary CH refined with riding coordinates:
 C40(H40), C19(H19)
2.b Secondary CH2 refined with riding coordinates:
 C25(H25a,H25b), C4(H4a,H4b)
2.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C28(H28), C33(H33), C31(H31), C2(H2), C38(H38), C29(H29), C30(H30),
 C37(H37), C23(H23), C35(H35), C17(H17), C24(H24), C36(H36), C12(H12), C7(H7),
 C14(H14), C8(H8), C10(H10), C9(H9), C16(H16), C15(H15)
2.d Idealised Me refined as rotating group:
 C41(H41a,H41b,H41c), C42(H42a,H42b,H42c), C44(H44a,H44b,H44c), C20(H20a,H20b,
 H20c), C21(H21a,H21b,H21c)
;
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_refinement_flags_posn
_atom_site_refinement_flags_occupancy
Se2 Se 0.74860(4) 0.73562(3) 0.348759(18) 0.04979(10) Uani 1.000000 . .
Se1 Se 0.81916(3) 0.46453(2) 0.26446(2) 0.05284(11) Uani 1.000000 . .
Zn1 Zn 0.67721(4) 0.65674(3) 0.25375(2) 0.04594(11) Uani 1.000000 . .
Cl2 Cl 0.73762(13) 0.75327(8) 0.13915(5) 0.0772(3) Uani 1.000000 . .
Cl1 Cl 0.44162(10) 0.65555(8) 0.28716(7) 0.0799(3) Uani 1.000000 . .
N2 N 0.5874(3) 0.3947(2) 0.23268(15) 0.0488(6) Uani 1.000000 . .
N4 N 0.6456(3) 0.9477(2) 0.26675(17) 0.0531(7) Uani 1.000000 . .
N1 N 0.6166(3) 0.3365(2) 0.34861(16) 0.0553(7) Uani 1.000000 . .
N3 N 0.8676(3) 0.9198(2) 0.27623(18) 0.0599(8) Uani 1.000000 . .
C1 C 0.6656(3) 0.3964(2) 0.28344(18) 0.0435(7) Uani 1.000000 . .
C22 C 0.7542(3) 0.8736(2) 0.29429(18) 0.0448(7) Uani 1.000000 . .
C27 C 0.3261(3) 1.0791(2) 0.33546(19) 0.0478(8) Uani 1.000000 . .
C26 C 0.3856(3) 1.0316(2) 0.2685(2) 0.0484(8) Uani 1.000000 . .
C39 C 0.3311(3) 1.0772(3) 0.20166(19) 0.0491(8) Uani 1.000000 . .
C32 C 0.2092(3) 1.1738(2) 0.33566(19) 0.0489(8) Uani 1.000000 . .
C3 C 0.4873(4) 0.3341(3) 0.2672(2) 0.0607(9) Uani 1.000000 . .
H3 H 0.4188(4) 0.3213(3) 0.2450(2) 0.0729(11) Uiso 1.000000 R .
C25 C 0.5029(3) 0.9278(3) 0.2706(2) 0.0580(9) Uani 1.000000 . .
H25a H 0.5072(3) 0.8919(3) 0.2284(2) 0.0696(11) Uiso 1.000000 R .
H25b H 0.4790(3) 0.8793(3) 0.3170(2) 0.0696(11) Uiso 1.000000 R .
C34 C 0.2105(3) 1.1707(3) 0.20315(19) 0.0502(8) Uani 1.000000 . .
C28 C 0.3768(4) 1.0367(3) 0.4048(2) 0.0637(10) Uani 1.000000 . .
H28 H 0.4522(4) 0.9750(3) 0.4071(2) 0.0764(12) Uiso 1.000000 R .
C33 C 0.1548(3) 1.2161(3) 0.2695(2) 0.0546(8) Uani 1.000000 . .
H33 H 0.0781(3) 1.2772(3) 0.2697(2) 0.0655(10) Uiso 1.000000 R .
C31 C 0.1491(4) 1.2208(3) 0.4035(2) 0.0651(10) Uani 1.000000 . .
H31 H 0.0723(4) 1.2818(3) 0.4034(2) 0.0781(12) Uiso 1.000000 R .
C2 C 0.5065(4) 0.2977(3) 0.3377(2) 0.0676(10) Uani 1.000000 . .
H2 H 0.4548(4) 0.2536(3) 0.3736(2) 0.0811(12) Uiso 1.000000 R .
C38 C 0.3872(4) 1.0359(3) 0.1309(2) 0.0672(10) Uani 1.000000 . .
H38 H 0.4675(4) 0.9777(3) 0.1272(2) 0.0806(12) Uiso 1.000000 R .
C4 C 0.6018(4) 0.4549(3) 0.15549(19) 0.0604(9) Uani 1.000000 . .
H4a H 0.7028(4) 0.4512(3) 0.13435(19) 0.0724(11) Uiso 1.000000 R .
H4b H 0.5529(4) 0.5309(3) 0.15690(19) 0.0724(11) Uiso 1.000000 R .
C29 C 0.3164(5) 1.0854(4) 0.4679(2) 0.0778(12) Uani 1.000000 . .
H29 H 0.3523(5) 1.0561(4) 0.5122(2) 0.0933(14) Uiso 1.000000 R .
C18 C 0.3928(4) 0.4569(3) 0.0963(2) 0.0608(9) Uani 1.000000 . .
C5 C 0.5376(4) 0.4081(3) 0.1047(2) 0.0603(9) Uani 1.000000 . .
C11 C 0.5641(5) 0.2836(4) 0.0151(2) 0.0711(11) Uani 1.000000 . .
C6 C 0.6206(4) 0.3219(3) 0.0674(2) 0.0620(9) Uani 1.000000 . .
C30 C 0.2017(5) 1.1782(4) 0.4680(2) 0.0785(12) Uani 1.000000 . .
H30 H 0.1624(5) 1.2101(4) 0.5116(2) 0.0942(14) Uiso 1.000000 R .
C40 C 1.0144(4) 0.8660(3) 0.2920(3) 0.0718(11) Uani 1.000000 . .
H40 H 1.0142(4) 0.7914(3) 0.3175(3) 0.0861(13) Uiso 1.000000 R .
C37 C 0.3252(5) 1.0803(4) 0.0692(2) 0.0818(12) Uani 1.000000 . .
H37 H 0.3631(5) 1.0515(4) 0.0243(2) 0.0982(15) Uiso 1.000000 R .
C23 C 0.8295(4) 1.0222(3) 0.2365(3) 0.0884(15) Uani 1.000000 . .
H23 H 0.8886(4) 1.0708(3) 0.2173(3) 0.1061(17) Uiso 1.000000 R .
C35 C 0.1494(4) 1.2131(3) 0.1368(2) 0.0696(11) Uani 1.000000 . .
H35 H 0.0700(4) 1.2721(3) 0.1378(2) 0.0835(13) Uiso 1.000000 R .
C17 C 0.2977(5) 0.5384(3) 0.1384(2) 0.0724(11) Uani 1.000000 . .
H17 H 0.3313(5) 0.5643(3) 0.1728(2) 0.0869(13) Uiso 1.000000 R .
C24 C 0.6925(4) 1.0396(3) 0.2302(3) 0.0790(13) Uani 1.000000 . .
H24 H 0.6386(4) 1.1022(3) 0.2056(3) 0.0947(15) Uiso 1.000000 R .
C36 C 0.2054(5) 1.1686(4) 0.0723(2) 0.0837(13) Uani 1.000000 . .
H36 H 0.1638(5) 1.1972(4) 0.0297(2) 0.1004(15) Uiso 1.000000 R .
C19 C 0.6725(5) 0.3146(4) 0.4202(2) 0.0879(14) Uani 1.000000 . .
H19 H 0.7351(5) 0.3637(4) 0.4165(2) 0.1055(17) Uiso 1.000000 R .
C13 C 0.3373(4) 0.4189(4) 0.0432(2) 0.0695(11) Uani 1.000000 . .
C12 C 0.4259(5) 0.3344(4) 0.0039(2) 0.0772(12) Uani 1.000000 . .
H12 H 0.3898(5) 0.3118(4) -0.0312(2) 0.0926(14) Uiso 1.000000 R .
C7 C 0.7621(5) 0.2653(4) 0.0795(2) 0.0767(11) Uani 1.000000 . .
H7 H 0.8035(5) 0.2873(4) 0.1126(2) 0.0921(14) Uiso 1.000000 R .
C41 C 1.1207(5) 0.8601(4) 0.2174(3) 0.1018(16) Uani 1.000000 . .
H41a H 1.088(2) 0.826(3) 0.1850(8) 0.153(2) Uiso 1.000000 GR .
H41b H 1.128(3) 0.9324(5) 0.1933(10) 0.153(2) Uiso 1.000000 GR .
H41c H 1.2135(11) 0.818(3) 0.2267(4) 0.153(2) Uiso 1.000000 GR .
C42 C 1.0539(5) 0.9254(4) 0.3444(3) 0.0993(15) Uani 1.000000 . .
H42a H 1.059(4) 0.9976(11) 0.3194(8) 0.149(2) Uiso 1.000000 GR .
H42b H 0.982(2) 0.930(3) 0.3897(9) 0.149(2) Uiso 1.000000 GR .
H42c H 1.1455(18) 0.8864(16) 0.3571(16) 0.149(2) Uiso 1.000000 GR .
C14 C 0.1903(5) 0.4666(4) 0.0357(3) 0.0878(14) Uani 1.000000 . .
H14 H 0.1527(5) 0.4444(4) 0.0012(3) 0.1053(17) Uiso 1.000000 R .
C43 C 0.8734(6) 0.4271(5) 0.5672(4) 0.1151(19) Uani 1.000000 . .
C8 C 0.8362(6) 0.1795(4) 0.0430(3) 0.0996(15) Uani 1.000000 . .
H8 H 0.9273(6) 0.1426(4) 0.0523(3) 0.1196(18) Uiso 1.000000 R .
C10 C 0.6482(7) 0.1949(4) -0.0220(3) 0.0948(15) Uani 1.000000 . .
H10 H 0.6110(7) 0.1715(4) -0.0561(3) 0.1137(18) Uiso 1.000000 R .
C9 C 0.7780(7) 0.1447(5) -0.0091(3) 0.1071(17) Uani 1.000000 . .
H9 H 0.8317(7) 0.0866(5) -0.0342(3) 0.129(2) Uiso 1.000000 R .
C16 C 0.1583(5) 0.5788(4) 0.1291(3) 0.0935(14) Uani 1.000000 . .
H16 H 0.0977(5) 0.6312(4) 0.1576(3) 0.1122(17) Uiso 1.000000 R .
C44 C 0.8630(6) 0.4733(4) 0.6325(3) 0.1142(18) Uani 1.000000 . .
H44a H 0.792(3) 0.5412(17) 0.6316(12) 0.171(3) Uiso 1.000000 GR .
H44b H 0.836(4) 0.4241(15) 0.6771(3) 0.171(3) Uiso 1.000000 GR .
H44c H 0.9545(13) 0.486(3) 0.6331(13) 0.171(3) Uiso 1.000000 GR .
C15 C 0.1060(6) 0.5422(5) 0.0770(4) 0.1032(17) Uani 1.000000 . .
H15 H 0.0110(6) 0.5709(5) 0.0711(4) 0.124(2) Uiso 1.000000 R .
N5 N 0.8856(7) 0.3861(7) 0.5182(4) 0.197(3) Uani 1.000000 . .
C20 C 0.7618(8) 0.1969(5) 0.4286(4) 0.123(3) Uani 0.750000 . P
H20a H 0.7004(14) 0.1481(5) 0.434(3) 0.184(4) Uiso 0.750000 GR P
H20b H 0.835(4) 0.1866(14) 0.3842(15) 0.184(4) Uiso 0.750000 GR P
H20c H 0.806(5) 0.1822(16) 0.472(2) 0.184(4) Uiso 0.750000 GR P
C21 C 0.5528(8) 0.3342(9) 0.4845(3) 0.162(4) Uani 0.750000 . P
H21a H 0.500(5) 0.4087(18) 0.477(2) 0.244(6) Uiso 0.750000 GR P
H21b H 0.490(5) 0.287(5) 0.488(3) 0.244(6) Uiso 0.750000 GR P
H21c H 0.5900(9) 0.320(6) 0.5303(7) 0.244(6) Uiso 0.750000 GR P


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
Se2 Zn1 2.5049(8) . ?
Se2 C22 1.863(3) . ?
Se1 Zn1 2.4854(10) . ?
Se1 C1 1.878(3) . ?
Zn1 Cl2 2.2541(12) . ?
Zn1 Cl1 2.2567(13) . ?
N2 C1 1.348(4) . ?
N2 C3 1.381(4) . ?
N2 C4 1.466(4) . ?
N4 C22 1.345(4) . ?
N4 C25 1.477(4) . ?
N4 C24 1.378(4) . ?
N1 C1 1.348(4) . ?
N1 C2 1.379(4) . ?
N1 C19 1.489(5) . ?
N3 C22 1.348(4) . ?
N3 C40 1.489(4) . ?
N3 C23 1.372(4) . ?
C27 C26 1.418(5) . ?
C27 C32 1.431(4) . ?
C27 C28 1.427(5) . ?
C26 C39 1.407(5) . ?
C26 C25 1.511(4) . ?
C39 C34 1.442(4) . ?
C39 C38 1.438(5) . ?
C32 C33 1.391(5) . ?
C32 C31 1.429(5) . ?
C3 H3 0.9300 . ?
C3 C2 1.324(5) . ?
C25 H25a 0.9700 . ?
C25 H25b 0.9700 . ?
C34 C33 1.393(5) . ?
C34 C35 1.427(5) . ?
C28 H28 0.9300 . ?
C28 C29 1.366(6) . ?
C33 H33 0.9300 . ?
C31 H31 0.9300 . ?
C31 C30 1.356(6) . ?
C2 H2 0.9300 . ?
C38 H38 0.9300 . ?
C38 C37 1.361(6) . ?
C4 H4a 0.9700 . ?
C4 H4b 0.9700 . ?
C4 C5 1.532(5) . ?
C29 H29 0.9300 . ?
C29 C30 1.404(6) . ?
C18 C5 1.422(5) . ?
C18 C17 1.428(5) . ?
C18 C13 1.443(5) . ?
C5 C6 1.390(5) . ?
C11 C6 1.440(5) . ?
C11 C12 1.381(6) . ?
C11 C10 1.413(6) . ?
C6 C7 1.430(5) . ?
C30 H30 0.9300 . ?
C40 H40 0.9800 . ?
C40 C41 1.520(6) . ?
C40 C42 1.517(6) . ?
C37 H37 0.9300 . ?
C37 C36 1.397(6) . ?
C23 H23 0.9300 . ?
C23 C24 1.332(5) . ?
C35 H35 0.9300 . ?
C35 C36 1.357(6) . ?
C17 H17 0.9300 . ?
C17 C16 1.365(6) . ?
C24 H24 0.9300 . ?
C36 H36 0.9300 . ?
C19 H19 0.9800 . ?
C19 C20 1.530(8) . ?
C19 C21 1.468(7) . ?
C13 C12 1.408(6) . ?
C13 C14 1.436(6) . ?
C12 H12 0.9300 . ?
C7 H7 0.9300 . ?
C7 C8 1.357(6) . ?
C41 H41a 0.9600 . ?
C41 H41b 0.9600 . ?
C41 H41c 0.9600 . ?
C42 H42a 0.9600 . ?
C42 H42b 0.9600 . ?
C42 H42c 0.9600 . ?
C14 H14 0.9300 . ?
C14 C15 1.335(7) . ?
C43 C44 1.419(7) . ?
C43 N5 1.103(7) . ?
C8 H8 0.9300 . ?
C8 C9 1.422(7) . ?
C10 H10 0.9300 . ?
C10 C9 1.316(7) . ?
C9 H9 0.9300 . ?
C16 H16 0.9300 . ?
C16 C15 1.398(7) . ?
C44 H44a 0.9600 . ?
C44 H44b 0.9600 . ?
C44 H44c 0.9600 . ?
C15 H15 0.9300 . ?
C20 H20a 0.9600 . ?
C20 H20b 0.9600 . ?
C20 H20c 0.9600 . ?
C21 H21a 0.9600 . ?
C21 H21b 0.9600 . ?
C21 H21c 0.9600 . ?

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
C22 Se2 Zn1 99.20(9) . . ?
C1 Se1 Zn1 98.12(9) . . ?
Se1 Zn1 Se2 104.261(17) . . ?
Cl2 Zn1 Se2 107.40(3) . . ?
Cl2 Zn1 Se1 112.45(3) . . ?
Cl1 Zn1 Se2 110.06(3) . . ?
Cl1 Zn1 Se1 107.99(3) . . ?
Cl1 Zn1 Cl2 114.21(5) . . ?
C3 N2 C1 108.8(3) . . ?
C4 N2 C1 124.4(3) . . ?
C4 N2 C3 126.6(3) . . ?
C25 N4 C22 124.2(3) . . ?
C24 N4 C22 109.3(3) . . ?
C24 N4 C25 126.3(3) . . ?
C2 N1 C1 108.5(3) . . ?
C19 N1 C1 126.0(3) . . ?
C19 N1 C2 125.5(3) . . ?
C40 N3 C22 125.7(3) . . ?
C23 N3 C22 109.3(3) . . ?
C23 N3 C40 124.9(3) . . ?
N2 C1 Se1 125.9(2) . . ?
N1 C1 Se1 127.0(2) . . ?
N1 C1 N2 107.1(3) . . ?
N4 C22 Se2 127.0(2) . . ?
N3 C22 Se2 126.5(2) . . ?
N3 C22 N4 106.5(3) . . ?
C32 C27 C26 120.0(3) . . ?
C28 C27 C26 123.1(3) . . ?
C28 C27 C32 116.8(3) . . ?
C39 C26 C27 120.5(3) . . ?
C25 C26 C27 119.2(3) . . ?
C25 C26 C39 120.1(3) . . ?
C34 C39 C26 118.9(3) . . ?
C38 C39 C26 124.1(3) . . ?
C38 C39 C34 116.9(3) . . ?
C33 C32 C27 118.5(3) . . ?
C31 C32 C27 119.8(3) . . ?
C31 C32 C33 121.7(3) . . ?
H3 C3 N2 126.26(19) . . ?
C2 C3 N2 107.5(3) . . ?
C2 C3 H3 126.3(2) . . ?
C26 C25 N4 112.6(2) . . ?
H25a C25 N4 109.08(18) . . ?
H25a C25 C26 109.08(19) . . ?
H25b C25 N4 109.08(18) . . ?
H25b C25 C26 109.08(19) . . ?
H25b C25 H25a 107.8 . . ?
C33 C34 C39 119.3(3) . . ?
C35 C34 C39 119.1(3) . . ?
C35 C34 C33 121.6(3) . . ?
H28 C28 C27 119.5(2) . . ?
C29 C28 C27 121.1(4) . . ?
C29 C28 H28 119.5(2) . . ?
C34 C33 C32 122.6(3) . . ?
H33 C33 C32 118.69(19) . . ?
H33 C33 C34 118.69(19) . . ?
H31 C31 C32 119.3(2) . . ?
C30 C31 C32 121.3(4) . . ?
C30 C31 H31 119.3(3) . . ?
C3 C2 N1 108.1(3) . . ?
H2 C2 N1 125.9(2) . . ?
H2 C2 C3 125.9(2) . . ?
H38 C38 C39 119.3(2) . . ?
C37 C38 C39 121.3(4) . . ?
C37 C38 H38 119.3(3) . . ?
H4a C4 N2 109.37(18) . . ?
H4b C4 N2 109.37(19) . . ?
H4b C4 H4a 108.0 . . ?
C5 C4 N2 111.3(3) . . ?
C5 C4 H4a 109.4(2) . . ?
C5 C4 H4b 109.4(2) . . ?
H29 C29 C28 119.0(2) . . ?
C30 C29 C28 122.0(4) . . ?
C30 C29 H29 119.0(3) . . ?
C17 C18 C5 124.4(3) . . ?
C13 C18 C5 117.6(4) . . ?
C13 C18 C17 118.0(4) . . ?
C18 C5 C4 118.0(3) . . ?
C6 C5 C4 120.3(3) . . ?
C6 C5 C18 121.7(3) . . ?
C12 C11 C6 118.1(4) . . ?
C10 C11 C6 120.1(4) . . ?
C10 C11 C12 121.8(4) . . ?
C11 C6 C5 120.3(4) . . ?
C7 C6 C5 123.0(4) . . ?
C7 C6 C11 116.7(4) . . ?
C29 C30 C31 119.0(4) . . ?
H30 C30 C31 120.5(3) . . ?
H30 C30 C29 120.5(3) . . ?
H40 C40 N3 108.21(17) . . ?
C41 C40 N3 108.9(3) . . ?
C41 C40 H40 108.2(2) . . ?
C42 C40 N3 110.6(3) . . ?
C42 C40 H40 108.2(2) . . ?
C42 C40 C41 112.5(4) . . ?
H37 C37 C38 119.5(3) . . ?
C36 C37 C38 121.0(4) . . ?
C36 C37 H37 119.5(3) . . ?
H23 C23 N3 126.20(19) . . ?
C24 C23 N3 107.6(3) . . ?
C24 C23 H23 126.2(2) . . ?
H35 C35 C34 119.5(2) . . ?
C36 C35 C34 121.0(4) . . ?
C36 C35 H35 119.5(3) . . ?
H17 C17 C18 119.5(2) . . ?
C16 C17 C18 121.1(4) . . ?
C16 C17 H17 119.5(3) . . ?
C23 C24 N4 107.3(3) . . ?
H24 C24 N4 126.36(19) . . ?
H24 C24 C23 126.4(2) . . ?
C35 C36 C37 120.6(4) . . ?
H36 C36 C37 119.7(3) . . ?
H36 C36 C35 119.7(3) . . ?
H19 C19 N1 108.9(2) . . ?
C20 C19 N1 107.6(4) . . ?
C20 C19 H19 108.9(3) . . ?
C21 C19 N1 110.2(4) . . ?
C21 C19 H19 108.9(4) . . ?
C21 C19 C20 112.2(6) . . ?
C12 C13 C18 119.4(4) . . ?
C14 C13 C18 117.6(4) . . ?
C14 C13 C12 122.9(4) . . ?
C13 C12 C11 122.7(4) . . ?
H12 C12 C11 118.6(2) . . ?
H12 C12 C13 118.6(2) . . ?
H7 C7 C6 119.9(2) . . ?
C8 C7 C6 120.2(4) . . ?
C8 C7 H7 119.9(3) . . ?
H41a C41 C40 109.5 . . ?
H41b C41 C40 109.5 . . ?
H41b C41 H41a 109.5 . . ?
H41c C41 C40 109.5 . . ?
H41c C41 H41a 109.5 . . ?
H41c C41 H41b 109.5 . . ?
H42a C42 C40 109.5 . . ?
H42b C42 C40 109.5 . . ?
H42b C42 H42a 109.5 . . ?
H42c C42 C40 109.5 . . ?
H42c C42 H42a 109.5 . . ?
H42c C42 H42b 109.5 . . ?
H14 C14 C13 119.1(3) . . ?
C15 C14 C13 121.7(4) . . ?
C15 C14 H14 119.1(3) . . ?
N5 C43 C44 176.3(9) . . ?
H8 C8 C7 119.1(3) . . ?
C9 C8 C7 121.7(5) . . ?
C9 C8 H8 119.1(3) . . ?
H10 C10 C11 119.3(3) . . ?
C9 C10 C11 121.4(5) . . ?
C9 C10 H10 119.3(3) . . ?
C10 C9 C8 119.9(5) . . ?
H9 C9 C8 120.0(3) . . ?
H9 C9 C10 120.0(3) . . ?
H16 C16 C17 119.8(3) . . ?
C15 C16 C17 120.5(5) . . ?
C15 C16 H16 119.8(3) . . ?
H44a C44 C43 109.5 . . ?
H44b C44 C43 109.5 . . ?
H44b C44 H44a 109.5 . . ?
H44c C44 C43 109.5 . . ?
H44c C44 H44a 109.5 . . ?
H44c C44 H44b 109.5 . . ?
C16 C15 C14 121.1(5) . . ?
H15 C15 C14 119.5(3) . . ?
H15 C15 C16 119.5(3) . . ?
H20a C20 C19 109.5 . . ?
H20b C20 C19 109.5 . . ?
H20b C20 H20a 109.5 . . ?
H20c C20 C19 109.5 . . ?
H20c C20 H20a 109.5 . . ?
H20c C20 H20b 109.5 . . ?
H21a C21 C19 109.5 . . ?
H21b C21 C19 109.5 . . ?
H21b C21 H21a 109.5 . . ?
H21c C21 C19 109.5 . . ?
H21c C21 H21a 109.5 . . ?
H21c C21 H21b 109.5 . . ?

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
Se2 C22 N4 C25 -4.8(4) . . . . ?
Se2 C22 N4 C24 179.8(3) . . . . ?
Se2 C22 N3 C40 4.4(4) . . . . ?
Se2 C22 N3 C23 -179.5(4) . . . . ?
Se1 C1 N2 C3 178.3(3) . . . . ?
Se1 C1 N2 C4 -5.9(3) . . . . ?
Se1 C1 N1 C2 -177.5(3) . . . . ?
Se1 C1 N1 C19 1.9(4) . . . . ?
N2 C1 N1 C2 -0.2(3) . . . . ?
N2 C1 N1 C19 179.3(3) . . . . ?
N2 C3 C2 N1 1.1(3) . . . . ?
N2 C4 C5 C18 94.5(3) . . . . ?
N2 C4 C5 C6 -86.6(3) . . . . ?
N4 C22 N3 C40 -177.0(3) . . . . ?
N4 C22 N3 C23 -0.8(4) . . . . ?
N4 C25 C26 C27 -79.6(3) . . . . ?
N4 C25 C26 C39 103.7(3) . . . . ?
N4 C24 C23 N3 0.4(4) . . . . ?
C27 C26 C39 C34 -2.2(3) . . . . ?
C27 C26 C39 C38 178.4(3) . . . . ?
C27 C32 C33 C34 -0.7(3) . . . . ?
C27 C32 C31 C30 0.8(4) . . . . ?
C27 C28 C29 C30 0.4(4) . . . . ?
C26 C39 C34 C33 2.6(3) . . . . ?
C26 C39 C34 C35 -176.3(3) . . . . ?
C26 C39 C38 C37 176.7(3) . . . . ?
C39 C34 C33 C32 -1.2(4) . . . . ?
C39 C34 C35 C36 -1.7(4) . . . . ?
C39 C38 C37 C36 0.7(4) . . . . ?
C32 C33 C34 C35 177.6(3) . . . . ?
C32 C31 C30 C29 -0.8(4) . . . . ?
C34 C35 C36 C37 -0.4(4) . . . . ?
C28 C29 C30 C31 0.2(4) . . . . ?
C38 C37 C36 C35 0.9(5) . . . . ?
C4 C5 C18 C17 -7.4(4) . . . . ?
C4 C5 C18 C13 174.6(3) . . . . ?
C4 C5 C6 C11 -175.1(3) . . . . ?
C4 C5 C6 C7 6.5(4) . . . . ?
C18 C5 C6 C11 3.8(4) . . . . ?
C18 C5 C6 C7 -174.6(3) . . . . ?
C18 C17 C16 C15 -0.9(5) . . . . ?
C18 C13 C12 C11 1.6(4) . . . . ?
C18 C13 C14 C15 -1.2(4) . . . . ?
C5 C6 C11 C12 -0.5(4) . . . . ?
C5 C6 C11 C10 -179.1(4) . . . . ?
C5 C6 C7 C8 178.0(4) . . . . ?
C11 C6 C7 C8 -0.4(4) . . . . ?
C11 C12 C13 C14 -175.5(4) . . . . ?
C11 C10 C9 C8 0.1(6) . . . . ?
C6 C7 C8 C9 1.3(5) . . . . ?
C17 C16 C15 C14 0.4(5) . . . . ?
C13 C14 C15 C16 0.6(5) . . . . ?
C7 C8 C9 C10 -1.2(6) . . . . ?


_olex2_submission_special_instructions 'No special instructions were received'
