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

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_newznbr
_database_code_depnum_ccdc_archive 'CCDC 2335188'
loop_
_audit_author_name
_audit_author_address
'Babu Varghese'
;IIT Madras
India
;
_audit_update_record             
;
2024-02-25 deposited with the CCDC.	2024-05-15 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/3
_shelx_SHELXL_version_number     2019/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C26 H32 Br2.31 I1.69 N6 O2 Zn'
_chemical_formula_weight         925.23

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 '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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.6011(3)
_cell_length_b                   12.1473(4)
_cell_length_c                   17.1881(6)
_cell_angle_alpha                71.2360(10)
_cell_angle_beta                 80.4740(10)
_cell_angle_gamma                79.4660(10)
_cell_volume                     1660.70(10)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    6213
_cell_measurement_theta_min      2.8
_cell_measurement_theta_max      24.2

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.850
_exptl_crystal_F_000             893
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.070
_exptl_absorpt_coefficient_mu    5.120
_shelx_estimated_absorpt_T_min   0.579
_shelx_estimated_absorpt_T_max   0.716
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.47
_exptl_absorpt_correction_T_max  0.74
_exptl_absorpt_process_details   'SADABS (Bruker, 2016)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Sealed tube'
_diffrn_measurement_device_type  'Bruker Kappa Apex3 CMOS Diffractometer'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            18171
_diffrn_reflns_av_unetI/netI     0.0291
_diffrn_reflns_av_R_equivalents  0.0221
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         1.788
_diffrn_reflns_theta_max         24.994
_diffrn_reflns_theta_full        24.994
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             5838
_reflns_number_gt                4520
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'APEX3 (Bruker, 2016)'
_computing_cell_refinement       'APEX3/SAINT (Bruker, 2016)'
_computing_data_reduction        'SAINT/XPREP (Bruker, 2016)'
_computing_structure_solution    'SHELXT-2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_molecular_graphics    
'ORTEP3 (Farrugia, 1997) and Mercury (Bruno et al., 2002)'
_computing_publication_material  'SHELXL-2019/2 (Sheldrick, 2019)'

_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0192P)²+0.6567P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5838
_refine_ls_number_parameters     396
_refine_ls_number_restraints     20
_refine_ls_R_factor_all          0.0419
_refine_ls_R_factor_gt           0.0258
_refine_ls_wR_factor_ref         0.0525
_refine_ls_wR_factor_gt          0.0483
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_restrained_S_all      1.025
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Br1 Br 0.6696(5) 0.6291(2) 0.10995(19) 0.0334(9) Uani 0.456(3) 1 d . . P A 1
Br2 Br 0.4720(6) 0.4392(4) 0.3410(2) 0.0540(5) Uani 0.570(3) 1 d . . P A 1
Br3 Br 0.8182(6) 0.6585(6) 0.3294(3) 0.0404(15) Uani 0.274(4) 1 d . U P A 1
I1 I 0.4949(4) 0.4271(3) 0.33799(18) 0.0816(9) Uani 0.544(3) 1 d . . P A 2
I2 I 0.6640(4) 0.6309(2) 0.11151(18) 0.0639(12) Uani 0.430(3) 1 d . . P A 2
I3 I 0.8185(2) 0.6541(2) 0.32666(11) 0.0696(6) Uani 0.726(4) 1 d . U P A 2
Br4 Br 0.95944(5) 0.38559(3) 0.23595(2) 0.06320(13) Uani 1 1 d . . . . .
C1 C 0.7759(4) 0.0152(3) 0.1712(2) 0.0527(9) Uani 1 1 d . . . . .
H1 H 0.845032 -0.035733 0.207469 0.063 Uiso 1 1 calc R U . . .
C2 C 0.7004(4) 0.1195(3) 0.1847(2) 0.0639(10) Uani 1 1 d . . . . .
H2 H 0.720696 0.138200 0.230046 0.077 Uiso 1 1 calc R U . . .
C3 C 0.5962(4) 0.1959(3) 0.1329(2) 0.0600(9) Uani 1 1 d . . . . .
C4 C 0.5709(4) 0.1665(3) 0.0662(2) 0.0641(10) Uani 1 1 d . . . . .
H4 H 0.501372 0.217219 0.030081 0.077 Uiso 1 1 calc R U . . .
C5 C 0.6457(4) 0.0635(3) 0.0508(2) 0.0542(9) Uani 1 1 d . . . . .
H5 H 0.626843 0.045538 0.004815 0.065 Uiso 1 1 calc R U . . .
C6 C 0.7478(3) -0.0119(3) 0.10395(18) 0.0405(7) Uani 1 1 d . . . . .
C7 C 0.9837(4) -0.1481(3) 0.08077(18) 0.0434(8) Uani 1 1 d . . . . .
C8 C 1.0404(3) -0.2537(3) 0.05007(18) 0.0418(7) Uani 1 1 d . . . . .
C9 C 1.0977(4) -0.3698(3) -0.0283(2) 0.0553(9) Uani 1 1 d . . . . .
H9 H 1.099848 -0.400327 -0.071759 0.066 Uiso 1 1 calc R U . . .
C10 C 1.1757(4) -0.4183(3) 0.0371(2) 0.0585(9) Uani 1 1 d . . . . .
H10 H 1.242514 -0.489655 0.048023 0.070 Uiso 1 1 calc R U . . .
C11 C 0.5124(5) 0.3092(3) 0.1481(3) 0.1014(16) Uani 1 1 d . . . . .
H11A H 0.519842 0.372457 0.097509 0.152 Uiso 1 1 calc R U . . .
H11B H 0.561698 0.324944 0.188888 0.152 Uiso 1 1 calc R U . . .
H11C H 0.402413 0.301962 0.167714 0.152 Uiso 1 1 calc R U . . .
C12 C 0.9097(4) -0.1869(3) -0.0805(2) 0.0605(9) Uani 1 1 d . . . . .
H12A H 0.803215 -0.206063 -0.064978 0.091 Uiso 1 1 calc R U . . .
H12B H 0.947980 -0.194934 -0.134374 0.091 Uiso 1 1 calc R U . . .
H12C H 0.910121 -0.107484 -0.081487 0.091 Uiso 1 1 calc R U . . .
C13 C 1.2062(4) -0.3683(3) 0.1644(2) 0.0651(10) Uani 1 1 d . . . . .
H13A H 1.314364 -0.352464 0.153263 0.098 Uiso 1 1 calc R U . . .
H13B H 1.202892 -0.448850 0.196552 0.098 Uiso 1 1 calc R U . . .
H13C H 1.143548 -0.318130 0.194561 0.098 Uiso 1 1 calc R U . . .
C14 C 1.0099(4) -0.0503(3) 0.34279(18) 0.0477(8) Uani 1 1 d . . . . .
H14 H 0.912544 -0.075210 0.367375 0.057 Uiso 1 1 calc R U . . .
C15 C 1.1229(4) -0.1194(3) 0.30472(19) 0.0499(8) Uani 1 1 d . . . . .
H15 H 1.099558 -0.191031 0.304346 0.060 Uiso 1 1 calc R U . . .
C16 C 1.2672(4) -0.0861(3) 0.26772(18) 0.0483(8) Uani 1 1 d . . . . .
C17 C 1.2975(4) 0.0211(3) 0.2690(2) 0.0598(9) Uani 1 1 d . . . . .
H17 H 1.394595 0.046237 0.244012 0.072 Uiso 1 1 calc R U . . .
C18 C 1.1881(4) 0.0914(3) 0.3061(2) 0.0570(9) Uani 1 1 d . . . . .
H18 H 1.211258 0.163294 0.305989 0.068 Uiso 1 1 calc R U . . .
C19 C 1.0436(4) 0.0553(3) 0.34373(17) 0.0443(8) Uani 1 1 d . . . . .
C20 C 0.8364(4) 0.1023(3) 0.45136(19) 0.0463(8) Uani 1 1 d . . . . .
C21 C 0.7724(4) 0.2011(3) 0.48661(17) 0.0464(8) Uani 1 1 d . . . . .
C22 C 0.7479(5) 0.3539(3) 0.5319(2) 0.0650(10) Uani 1 1 d . . . . .
H22 H 0.771587 0.418451 0.543330 0.078 Uiso 1 1 calc R U . . .
C23 C 0.6091(5) 0.3129(3) 0.5523(2) 0.0638(10) Uani 1 1 d . . . . .
H23 H 0.517953 0.343840 0.579861 0.077 Uiso 1 1 calc R U . . .
C24 C 1.3905(4) -0.1623(3) 0.2265(2) 0.0703(11) Uani 1 1 d . . . . .
H24A H 1.379328 -0.243436 0.253530 0.105 Uiso 1 1 calc R U . . .
H24B H 1.495186 -0.149118 0.230527 0.105 Uiso 1 1 calc R U . . .
H24C H 1.375106 -0.142640 0.169289 0.105 Uiso 1 1 calc R U . . .
C25 C 1.0179(4) 0.2988(3) 0.4660(2) 0.0696(10) Uani 1 1 d . . . . .
H25A H 1.079128 0.223667 0.467930 0.104 Uiso 1 1 calc R U . . .
H25B H 1.054626 0.330695 0.502930 0.104 Uiso 1 1 calc R U . . .
H25C H 1.030167 0.351007 0.410706 0.104 Uiso 1 1 calc R U . . .
C26 C 0.4974(4) 0.1476(4) 0.5327(3) 0.0789(12) Uani 1 1 d . . . . .
H26A H 0.477645 0.151124 0.478561 0.118 Uiso 1 1 calc R U . . .
H26B H 0.402257 0.178929 0.560827 0.118 Uiso 1 1 calc R U . . .
H26C H 0.528856 0.067469 0.563615 0.118 Uiso 1 1 calc R U . . .
N1 N 0.8260(3) -0.1177(2) 0.08673(16) 0.0454(6) Uani 1 1 d D U . . .
N3 N 1.1418(3) -0.3459(2) 0.08603(16) 0.0476(6) Uani 1 1 d . . . . .
N2 N 1.0131(3) -0.2665(2) -0.02040(15) 0.0453(6) Uani 1 1 d . . . . .
N4 N 0.9368(3) 0.1327(2) 0.38185(16) 0.0514(7) Uani 1 1 d D U . . .
N6 N 0.8495(3) 0.2849(2) 0.49136(15) 0.0524(7) Uani 1 1 d . . . . .
N5 N 0.6249(3) 0.2168(2) 0.52533(15) 0.0544(7) Uani 1 1 d . . . . .
O1 O 1.0795(3) -0.0991(2) 0.09633(15) 0.0615(6) Uani 1 1 d . . . . .
O2 O 0.7993(3) 0.0049(2) 0.48600(13) 0.0605(6) Uani 1 1 d . . . . .
Zn1 Zn 0.72667(4) 0.52730(3) 0.25493(2) 0.04724(12) Uani 1 1 d . . . . .
H1N H 0.772(3) -0.162(2) 0.0798(19) 0.053(8) Uiso 1 1 d D U . . .
H4N H 0.943(4) 0.205(2) 0.3583(18) 0.051(8) Uiso 1 1 d D 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
Br1 Zn1 2.486(3) . ?
Br2 Zn1 2.627(4) . ?
Br3 Zn1 2.628(6) . ?
I1 Zn1 2.515(3) . ?
I2 Zn1 2.479(3) . ?
I3 Zn1 2.5500(19) . ?
Br4 Zn1 2.4420(5) . ?
C1 C6 1.368(4) . ?
C1 C2 1.384(4) . ?
C1 H1 0.9300 . ?
C2 C3 1.373(5) . ?
C2 H2 0.9300 . ?
C3 C4 1.365(5) . ?
C3 C11 1.513(5) . ?
C4 C5 1.383(5) . ?
C4 H4 0.9300 . ?
C5 C6 1.370(4) . ?
C5 H5 0.9300 . ?
C6 N1 1.434(4) . ?
C7 O1 1.208(4) . ?
C7 N1 1.334(4) . ?
C7 C8 1.511(4) . ?
C8 N3 1.332(4) . ?
C8 N2 1.333(4) . ?
C9 C10 1.320(5) . ?
C9 N2 1.366(4) . ?
C9 H9 0.9300 . ?
C10 N3 1.367(4) . ?
C10 H10 0.9300 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 N2 1.463(4) . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 N3 1.466(4) . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C14 C19 1.372(4) . ?
C14 C15 1.386(4) . ?
C14 H14 0.9300 . ?
C15 C16 1.366(4) . ?
C15 H15 0.9300 . ?
C16 C17 1.381(5) . ?
C16 C24 1.516(4) . ?
C17 C18 1.371(4) . ?
C17 H17 0.9300 . ?
C18 C19 1.380(4) . ?
C18 H18 0.9300 . ?
C19 N4 1.427(4) . ?
C20 O2 1.215(4) . ?
C20 N4 1.342(4) . ?
C20 C21 1.493(4) . ?
C21 N6 1.342(4) . ?
C21 N5 1.343(4) . ?
C22 C23 1.327(5) . ?
C22 N6 1.364(4) . ?
C22 H22 0.9300 . ?
C23 N5 1.366(4) . ?
C23 H23 0.9300 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 N6 1.466(4) . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C26 N5 1.465(4) . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
N1 H1N 0.82(2) . ?
N4 H4N 0.85(2) . ?

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
C6 C1 C2 119.2(3) . . ?
C6 C1 H1 120.4 . . ?
C2 C1 H1 120.4 . . ?
C3 C2 C1 121.8(3) . . ?
C3 C2 H2 119.1 . . ?
C1 C2 H2 119.1 . . ?
C4 C3 C2 117.6(3) . . ?
C4 C3 C11 120.7(4) . . ?
C2 C3 C11 121.8(4) . . ?
C3 C4 C5 121.9(3) . . ?
C3 C4 H4 119.0 . . ?
C5 C4 H4 119.0 . . ?
C6 C5 C4 119.4(3) . . ?
C6 C5 H5 120.3 . . ?
C4 C5 H5 120.3 . . ?
C1 C6 C5 120.1(3) . . ?
C1 C6 N1 121.1(3) . . ?
C5 C6 N1 118.8(3) . . ?
O1 C7 N1 126.4(3) . . ?
O1 C7 C8 119.7(3) . . ?
N1 C7 C8 113.9(3) . . ?
N3 C8 N2 108.0(3) . . ?
N3 C8 C7 124.5(3) . . ?
N2 C8 C7 127.1(3) . . ?
C10 C9 N2 107.2(3) . . ?
C10 C9 H9 126.4 . . ?
N2 C9 H9 126.4 . . ?
C9 C10 N3 108.4(3) . . ?
C9 C10 H10 125.8 . . ?
N3 C10 H10 125.8 . . ?
C3 C11 H11A 109.5 . . ?
C3 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C3 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
N2 C12 H12A 109.5 . . ?
N2 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
N2 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
N3 C13 H13A 109.5 . . ?
N3 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
N3 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C19 C14 C15 119.1(3) . . ?
C19 C14 H14 120.4 . . ?
C15 C14 H14 120.4 . . ?
C16 C15 C14 122.4(3) . . ?
C16 C15 H15 118.8 . . ?
C14 C15 H15 118.8 . . ?
C15 C16 C17 117.3(3) . . ?
C15 C16 C24 122.1(3) . . ?
C17 C16 C24 120.6(3) . . ?
C18 C17 C16 121.7(3) . . ?
C18 C17 H17 119.2 . . ?
C16 C17 H17 119.2 . . ?
C17 C18 C19 120.0(3) . . ?
C17 C18 H18 120.0 . . ?
C19 C18 H18 120.0 . . ?
C14 C19 C18 119.6(3) . . ?
C14 C19 N4 123.7(3) . . ?
C18 C19 N4 116.7(3) . . ?
O2 C20 N4 126.0(3) . . ?
O2 C20 C21 120.5(3) . . ?
N4 C20 C21 113.5(3) . . ?
N6 C21 N5 107.0(3) . . ?
N6 C21 C20 128.2(3) . . ?
N5 C21 C20 124.6(3) . . ?
C23 C22 N6 108.0(3) . . ?
C23 C22 H22 126.0 . . ?
N6 C22 H22 126.0 . . ?
C22 C23 N5 107.4(3) . . ?
C22 C23 H23 126.3 . . ?
N5 C23 H23 126.3 . . ?
C16 C24 H24A 109.5 . . ?
C16 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C16 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
N6 C25 H25A 109.5 . . ?
N6 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
N6 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
N5 C26 H26A 109.5 . . ?
N5 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
N5 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C7 N1 C6 123.4(3) . . ?
C7 N1 H1N 117(2) . . ?
C6 N1 H1N 119(2) . . ?
C8 N3 C10 107.8(3) . . ?
C8 N3 C13 127.0(3) . . ?
C10 N3 C13 125.2(3) . . ?
C8 N2 C9 108.5(3) . . ?
C8 N2 C12 127.5(3) . . ?
C9 N2 C12 124.0(3) . . ?
C20 N4 C19 127.0(3) . . ?
C20 N4 H4N 118(2) . . ?
C19 N4 H4N 115(2) . . ?
C21 N6 C22 108.6(3) . . ?
C21 N6 C25 128.3(3) . . ?
C22 N6 C25 122.8(3) . . ?
C21 N5 C23 108.9(3) . . ?
C21 N5 C26 125.9(3) . . ?
C23 N5 C26 125.1(3) . . ?
Br4 Zn1 I2 103.03(8) . . ?
Br4 Zn1 Br1 101.77(9) . . ?
Br4 Zn1 I1 111.61(8) . . ?
I2 Zn1 I1 109.55(11) . . ?
Br4 Zn1 I3 105.23(5) . . ?
I2 Zn1 I3 114.79(8) . . ?
I1 Zn1 I3 112.19(7) . . ?
Br4 Zn1 Br2 116.15(10) . . ?
Br1 Zn1 Br2 108.81(13) . . ?
Br4 Zn1 Br3 105.77(13) . . ?
Br1 Zn1 Br3 115.06(14) . . ?
Br2 Zn1 Br3 109.32(14) . . ?

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
C6 C1 C2 C3 0.8(5) . . . . ?
C1 C2 C3 C4 -0.9(5) . . . . ?
C1 C2 C3 C11 179.3(3) . . . . ?
C2 C3 C4 C5 0.4(5) . . . . ?
C11 C3 C4 C5 -179.9(3) . . . . ?
C3 C4 C5 C6 0.3(5) . . . . ?
C2 C1 C6 C5 -0.1(5) . . . . ?
C2 C1 C6 N1 178.7(3) . . . . ?
C4 C5 C6 C1 -0.4(5) . . . . ?
C4 C5 C6 N1 -179.2(3) . . . . ?
O1 C7 C8 N3 50.0(4) . . . . ?
N1 C7 C8 N3 -130.8(3) . . . . ?
O1 C7 C8 N2 -122.5(3) . . . . ?
N1 C7 C8 N2 56.6(4) . . . . ?
N2 C9 C10 N3 -0.4(4) . . . . ?
C19 C14 C15 C16 -0.1(5) . . . . ?
C14 C15 C16 C17 -0.4(5) . . . . ?
C14 C15 C16 C24 179.8(3) . . . . ?
C15 C16 C17 C18 0.4(5) . . . . ?
C24 C16 C17 C18 -179.8(3) . . . . ?
C16 C17 C18 C19 0.2(5) . . . . ?
C15 C14 C19 C18 0.7(4) . . . . ?
C15 C14 C19 N4 -179.4(3) . . . . ?
C17 C18 C19 C14 -0.7(5) . . . . ?
C17 C18 C19 N4 179.3(3) . . . . ?
O2 C20 C21 N6 138.9(3) . . . . ?
N4 C20 C21 N6 -39.7(4) . . . . ?
O2 C20 C21 N5 -36.2(4) . . . . ?
N4 C20 C21 N5 145.2(3) . . . . ?
N6 C22 C23 N5 0.8(4) . . . . ?
O1 C7 N1 C6 7.5(5) . . . . ?
C8 C7 N1 C6 -171.5(3) . . . . ?
C1 C6 N1 C7 -53.3(4) . . . . ?
C5 C6 N1 C7 125.4(3) . . . . ?
N2 C8 N3 C10 -1.0(3) . . . . ?
C7 C8 N3 C10 -174.7(3) . . . . ?
N2 C8 N3 C13 179.5(3) . . . . ?
C7 C8 N3 C13 5.7(5) . . . . ?
C9 C10 N3 C8 0.8(4) . . . . ?
C9 C10 N3 C13 -179.6(3) . . . . ?
N3 C8 N2 C9 0.7(3) . . . . ?
C7 C8 N2 C9 174.3(3) . . . . ?
N3 C8 N2 C12 -180.0(3) . . . . ?
C7 C8 N2 C12 -6.4(5) . . . . ?
C10 C9 N2 C8 -0.2(4) . . . . ?
C10 C9 N2 C12 -179.5(3) . . . . ?
O2 C20 N4 C19 -13.5(5) . . . . ?
C21 C20 N4 C19 165.0(3) . . . . ?
C14 C19 N4 C20 35.6(5) . . . . ?
C18 C19 N4 C20 -144.5(3) . . . . ?
N5 C21 N6 C22 -1.1(3) . . . . ?
C20 C21 N6 C22 -176.9(3) . . . . ?
N5 C21 N6 C25 173.3(3) . . . . ?
C20 C21 N6 C25 -2.5(5) . . . . ?
C23 C22 N6 C21 0.2(4) . . . . ?
C23 C22 N6 C25 -174.6(3) . . . . ?
N6 C21 N5 C23 1.6(3) . . . . ?
C20 C21 N5 C23 177.6(3) . . . . ?
N6 C21 N5 C26 177.7(3) . . . . ?
C20 C21 N5 C26 -6.3(5) . . . . ?
C22 C23 N5 C21 -1.5(4) . . . . ?
C22 C23 N5 C26 -177.7(3) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
C9 H9 Br4 0.93 2.89 3.750(4) 153.7 2_755 yes
C12 H12A I2^b 0.96 3.22 3.867(5) 126.5 1_545 yes
C12 H12C O1 0.96 2.46 3.414(4) 175.2 2_755 yes
C13 H13A Br1^a 0.96 3.01 3.937(6) 163.4 1_645 yes
C13 H13B Br4 0.96 3.01 3.748(4) 134.3 1_545 yes
C13 H13C I3^b 0.96 3.29 4.007(4) 132.8 1_545 yes
C14 H14 O2 0.93 2.52 2.989(4) 111.8 . yes
C23 H23 Br3^a 0.93 3.05 3.909(7) 154.3 2_666 yes
C25 H25C Br4 0.96 3.04 3.845(4) 141.9 . yes
N1 H1N Br1^a 0.82(2) 2.70(2) 3.460(4) 155(3) 1_545 yes
N4 H4N Br4 0.85(2) 2.51(2) 3.297(3) 155(3) . yes
C9 H9 Br4 0.93 2.89 3.750(4) 153.7 2_755 yes
C12 H12A I2^b 0.96 3.22 3.867(5) 126.5 1_545 yes
C12 H12C O1 0.96 2.46 3.414(4) 175.2 2_755 yes
C13 H13A Br1^a 0.96 3.01 3.937(6) 163.4 1_645 yes
C13 H13B Br4 0.96 3.01 3.748(4) 134.3 1_545 yes
C13 H13C I3^b 0.96 3.29 4.007(4) 132.8 1_545 yes
C14 H14 O2 0.93 2.52 2.989(4) 111.8 . yes
C23 H23 Br3^a 0.93 3.05 3.909(7) 154.3 2_666 yes
C25 H25C Br4 0.96 3.04 3.845(4) 141.9 . yes
N1 H1N Br1^a 0.82(2) 2.70(2) 3.460(4) 155(3) 1_545 yes
N4 H4N Br4 0.85(2) 2.51(2) 3.297(3) 155(3) . yes

_refine_diff_density_max         0.327
_refine_diff_density_min         -0.404
_refine_diff_density_rms         0.061

