# Supplementary Information (SI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2026

####################################################################### 
# 
# 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. 
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#######################################################################

data_[zni2(pycnphi)]
_database_code_depnum_ccdc_archive 'CCDC 2376123'
loop_
_audit_author_name
_audit_author_address
'Krzysztof Lyczko'
;Institute of Nuclear Chemistry and Technology
Poland
;
_audit_update_record             
;
2026-04-29 deposited with the CCDC.	2026-05-19 downloaded from the CCDC.
;
_audit_creation_date             2026-03-30
_audit_creation_method           
;
Olex2 1.5
(compiled 2025.07.13 svn.rb7424aed for OlexSys, GUI svn.r7314)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C12 H9 I3 N2 Zn'
_chemical_formula_sum            'C12 H9 I3 N2 Zn'
_chemical_formula_weight         627.28
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.3257 6.8362 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn -1.5491 0.6778 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   15.4748(3)
_cell_length_b                   7.92606(11)
_cell_length_c                   14.2411(3)
_cell_angle_alpha                90
_cell_angle_beta                 113.799(2)
_cell_angle_gamma                90
_cell_volume                     1598.19(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    12654
_cell_measurement_temperature    100.0(1)
_cell_measurement_theta_max      71.0940
_cell_measurement_theta_min      3.0960
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    47.509
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.10422
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrysAlisPro (Rigaku OD, 2022)'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    2.607
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1136
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.03
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0509
_diffrn_reflns_av_unetI/netI     0.0236
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            22487
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         70.891
_diffrn_reflns_theta_min         3.121
_diffrn_ambient_temperature      100.0(1)
_diffrn_detector_area_resol_mean 16.0131
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2880
_reflns_number_total             3060
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2017/1 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS  (Sheldrick, 2008)'
_refine_diff_density_max         1.628
_refine_diff_density_min         -1.294
_refine_diff_density_rms         0.205
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     163
_refine_ls_number_reflns         3060
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0340
_refine_ls_R_factor_gt           0.0322
_refine_ls_restrained_S_all      1.046
_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)+(0.0611P)²+2.4292P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0861
_refine_ls_wR_factor_ref         0.0882
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C6(H6), C8(H8), C9(H9), C11(H11), C12(H12)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_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 0.66394(2) -0.26189(4) 0.23825(2) 0.02079(11) Uani 1 1 d . . . . .
I2 I 0.92058(2) -0.22811(4) 0.50256(2) 0.02174(12) Uani 1 1 d . . . . .
I3 I 0.52431(2) 0.27372(4) 0.65226(2) 0.02096(11) Uani 1 1 d . . . . .
Zn1 Zn 0.79647(4) -0.07052(8) 0.35179(4) 0.01766(15) Uani 1 1 d . . . . .
N1 N 0.8492(2) 0.0734(5) 0.2669(3) 0.0173(8) Uani 1 1 d . . . . .
N2 N 0.7577(2) 0.1671(5) 0.3829(3) 0.0168(8) Uani 1 1 d . . . . .
C1 C 0.8934(3) 0.0247(6) 0.2082(3) 0.0199(9) Uani 1 1 d . . . . .
H1 H 0.904446 -0.092242 0.203420 0.024 Uiso 1 1 calc R U . . .
C2 C 0.9240(3) 0.1384(7) 0.1538(4) 0.0224(10) Uani 1 1 d . . . . .
H2 H 0.956263 0.100076 0.113474 0.027 Uiso 1 1 calc R U . . .
C3 C 0.9068(3) 0.3067(7) 0.1595(4) 0.0227(10) Uani 1 1 d . . . . .
H3 H 0.927032 0.386631 0.122864 0.027 Uiso 1 1 calc R U . . .
C4 C 0.8599(3) 0.3598(6) 0.2187(4) 0.0211(9) Uani 1 1 d . . . . .
H4 H 0.846410 0.475930 0.222510 0.025 Uiso 1 1 calc R U . . .
C5 C 0.8329(3) 0.2397(6) 0.2725(4) 0.0185(10) Uani 1 1 d . . . . .
C6 C 0.7824(3) 0.2856(6) 0.3370(4) 0.0190(9) Uani 1 1 d . . . . .
H6 H 0.768445 0.400140 0.344670 0.023 Uiso 1 1 calc R U . . .
C7 C 0.7062(3) 0.2033(6) 0.4440(3) 0.0173(9) Uani 1 1 d . . . . .
C8 C 0.6926(3) 0.3643(7) 0.4744(4) 0.0238(10) Uani 1 1 d . . . . .
H8 H 0.718170 0.459586 0.454236 0.029 Uiso 1 1 calc R U . . .
C9 C 0.6413(3) 0.3854(6) 0.5344(4) 0.0224(10) Uani 1 1 d . . . . .
H9 H 0.632636 0.495012 0.556082 0.027 Uiso 1 1 calc R U . . .
C10 C 0.6028(3) 0.2455(6) 0.5625(4) 0.0192(10) Uani 1 1 d . . . . .
C11 C 0.6156(3) 0.0852(6) 0.5318(4) 0.0211(10) Uani 1 1 d . . . . .
H11 H 0.589100 -0.009759 0.551166 0.025 Uiso 1 1 calc R U . . .
C12 C 0.6673(3) 0.0635(6) 0.4727(3) 0.0183(9) Uani 1 1 d . . . . .
H12 H 0.676369 -0.046417 0.451638 0.022 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 2.5387(6) . ?
I2 Zn1 2.5555(6) . ?
I3 C10 2.100(5) . ?
Zn1 N1 2.055(4) . ?
Zn1 N2 2.078(4) . ?
N1 C1 1.333(6) . ?
N1 C5 1.351(6) . ?
N2 C6 1.287(6) . ?
N2 C7 1.427(6) . ?
C1 H1 0.9500 . ?
C1 C2 1.391(7) . ?
C2 H2 0.9500 . ?
C2 C3 1.369(8) . ?
C3 H3 0.9500 . ?
C3 C4 1.382(7) . ?
C4 H4 0.9500 . ?
C4 C5 1.388(7) . ?
C5 C6 1.471(7) . ?
C6 H6 0.9500 . ?
C7 C8 1.390(7) . ?
C7 C12 1.398(6) . ?
C8 H8 0.9500 . ?
C8 C9 1.390(7) . ?
C9 H9 0.9500 . ?
C9 C10 1.392(7) . ?
C10 C11 1.384(7) . ?
C11 H11 0.9500 . ?
C11 C12 1.386(7) . ?
C12 H12 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
I1 Zn1 I2 112.53(2) . . ?
N1 Zn1 I1 111.54(10) . . ?
N1 Zn1 I2 115.05(10) . . ?
N1 Zn1 N2 80.78(15) . . ?
N2 Zn1 I1 116.65(10) . . ?
N2 Zn1 I2 116.61(10) . . ?
C1 N1 Zn1 129.4(3) . . ?
C1 N1 C5 118.4(4) . . ?
C5 N1 Zn1 112.3(3) . . ?
C6 N2 Zn1 112.5(3) . . ?
C6 N2 C7 121.1(4) . . ?
C7 N2 Zn1 126.4(3) . . ?
N1 C1 H1 118.7 . . ?
N1 C1 C2 122.6(4) . . ?
C2 C1 H1 118.7 . . ?
C1 C2 H2 120.6 . . ?
C3 C2 C1 118.7(5) . . ?
C3 C2 H2 120.6 . . ?
C2 C3 H3 120.2 . . ?
C2 C3 C4 119.7(5) . . ?
C4 C3 H3 120.2 . . ?
C3 C4 H4 120.7 . . ?
C3 C4 C5 118.5(5) . . ?
C5 C4 H4 120.7 . . ?
N1 C5 C4 122.1(5) . . ?
N1 C5 C6 115.9(4) . . ?
C4 C5 C6 122.0(4) . . ?
N2 C6 C5 118.6(4) . . ?
N2 C6 H6 120.7 . . ?
C5 C6 H6 120.7 . . ?
C8 C7 N2 124.6(5) . . ?
C8 C7 C12 119.9(5) . . ?
C12 C7 N2 115.5(4) . . ?
C7 C8 H8 120.1 . . ?
C9 C8 C7 119.9(5) . . ?
C9 C8 H8 120.1 . . ?
C8 C9 H9 120.1 . . ?
C8 C9 C10 119.9(5) . . ?
C10 C9 H9 120.1 . . ?
C9 C10 I3 120.7(3) . . ?
C11 C10 I3 118.8(4) . . ?
C11 C10 C9 120.5(5) . . ?
C10 C11 H11 120.1 . . ?
C10 C11 C12 119.8(5) . . ?
C12 C11 H11 120.1 . . ?
C7 C12 H12 120.0 . . ?
C11 C12 C7 120.1(4) . . ?
C11 C12 H12 120.0 . . ?

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
I3 C10 C11 C12 -179.9(3) . . . . ?
Zn1 N1 C1 C2 179.1(3) . . . . ?
Zn1 N1 C5 C4 -178.0(3) . . . . ?
Zn1 N1 C5 C6 0.3(5) . . . . ?
Zn1 N2 C6 C5 -0.4(5) . . . . ?
Zn1 N2 C7 C8 170.9(3) . . . . ?
Zn1 N2 C7 C12 -9.8(5) . . . . ?
N1 C1 C2 C3 -1.0(6) . . . . ?
N1 C5 C6 N2 0.0(6) . . . . ?
N2 C7 C8 C9 -179.8(4) . . . . ?
N2 C7 C12 C11 -179.7(4) . . . . ?
C1 N1 C5 C4 0.6(6) . . . . ?
C1 N1 C5 C6 179.0(4) . . . . ?
C1 C2 C3 C4 0.1(6) . . . . ?
C2 C3 C4 C5 1.1(6) . . . . ?
C3 C4 C5 N1 -1.5(7) . . . . ?
C3 C4 C5 C6 -179.8(4) . . . . ?
C4 C5 C6 N2 178.4(4) . . . . ?
C5 N1 C1 C2 0.6(6) . . . . ?
C6 N2 C7 C8 -11.6(6) . . . . ?
C6 N2 C7 C12 167.7(4) . . . . ?
C7 N2 C6 C5 -178.2(4) . . . . ?
C7 C8 C9 C10 -0.9(7) . . . . ?
C8 C7 C12 C11 -0.3(6) . . . . ?
C8 C9 C10 I3 -179.6(3) . . . . ?
C8 C9 C10 C11 0.4(7) . . . . ?
C9 C10 C11 C12 0.1(7) . . . . ?
C10 C11 C12 C7 -0.1(6) . . . . ?
C12 C7 C8 C9 0.9(7) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
