# 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_mo_cj5_65_5_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2446274'
loop_
_audit_author_name
_audit_author_address
'Zhien Lin'
;Sichuan University
China
;
_audit_update_record             
;
2025-05-30 deposited with the CCDC.	2025-06-03 downloaded from the CCDC.
;
_audit_creation_date             2025-05-30
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'I4 Zn, H2 O, 2(C3 H5 N2)'
_chemical_formula_sum            'C6 H12 I4 N4 O Zn'
_chemical_formula_weight         729.17
_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'
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'
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'

_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'

_cell_length_a                   7.8051(3)
_cell_length_b                   8.1621(3)
_cell_length_c                   16.1191(7)
_cell_angle_alpha                84.849(2)
_cell_angle_beta                 77.258(2)
_cell_angle_gamma                64.2120(10)
_cell_volume                     901.82(6)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9937
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.47
_cell_measurement_theta_min      2.59
_exptl_absorpt_coefficient_mu    8.198
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5141
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0812 before and 0.0539 after correction. The Ratio of minimum to maximum transmission is 0.6895. The λ/2 correction factor is Not present.'
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   ?
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.685
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             652
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.156
_exptl_crystal_size_min          0.143
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0377
_diffrn_reflns_av_unetI/netI     0.0260
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            23551
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.59
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed tube'
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         0
_reflns_number_gt                3538
_reflns_number_total             4136
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XH (Sheldrick, 2008)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.461
_refine_diff_density_min         -1.331
_refine_diff_density_rms         0.135
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     145
_refine_ls_number_reflns         4136
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0364
_refine_ls_R_factor_gt           0.0294
_refine_ls_restrained_S_all      1.062
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0195P)²+1.9583P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0643
_refine_ls_wR_factor_ref         0.0679
_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All O(H,H) groups
2.a Riding coordinates:
 O1(H1B,H1C)
2.b Aromatic/amide H refined with riding coordinates:
 N1(H1), N2(H2), C1(H1A), C2(H2A), C3(H3), N3(H3A), N4(H4), C4(H4A), C5(H5),
 C6(H6)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
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_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_refinement_flags_posn
I1 I -0.11209(6) 0.29260(6) 0.69093(2) 0.07160(12) Uani 1 d . . .
I2 I 0.23396(6) 0.57870(5) 0.60157(2) 0.06412(11) Uani 1 d . . .
I3 I 0.31290(5) 0.25668(5) 0.82650(2) 0.06315(10) Uani 1 d . . .
I4 I -0.19560(5) 0.74128(5) 0.83643(2) 0.06676(11) Uani 1 d . . .
Zn1 Zn 0.06096(8) 0.47099(7) 0.73748(3) 0.04835(13) Uani 1 d . . .
O1 O 0.7385(9) 0.1441(8) 0.2400(3) 0.1099(18) Uani 1 d . . .
H1B H 0.7347 0.2220 0.2728 0.165 Uiso 1 d . . R
H1C H 0.8350 0.0467 0.2484 0.165 Uiso 1 d . . R
N1 N 0.7696(10) 0.3386(9) 0.9499(5) 0.103(2) Uani 1 d . . .
H1 H 0.7866 0.4149 0.9124 0.124 Uiso 1 calc . . R
N2 N 0.7373(8) 0.2067(10) 1.0656(3) 0.0910(17) Uani 1 d . . .
H2 H 0.7294 0.1799 1.1187 0.109 Uiso 1 calc . . R
C1 C 0.7664(12) 0.3449(12) 1.0297(6) 0.106(3) Uani 1 d . . .
H1A H 0.7820 0.4319 1.0568 0.127 Uiso 1 calc . . R
C2 C 0.7421(10) 0.1944(11) 0.9347(4) 0.0829(18) Uani 1 d . . .
H2A H 0.7382 0.1579 0.8824 0.099 Uiso 1 calc . . R
C3 C 0.7224(10) 0.1161(10) 1.0066(4) 0.0860(19) Uani 1 d . . .
H3 H 0.7008 0.0119 1.0153 0.103 Uiso 1 calc . . R
N3 N 0.4143(9) 0.1020(11) 0.3648(3) 0.0970(19) Uani 1 d . . .
H3A H 0.4865 0.1011 0.3159 0.116 Uiso 1 calc . . R
N4 N 0.2493(8) 0.1857(9) 0.4847(4) 0.0849(16) Uani 1 d . . .
H4 H 0.1902 0.2501 0.5303 0.102 Uiso 1 calc . . R
C4 C 0.3418(11) 0.2295(9) 0.4211(5) 0.0853(19) Uani 1 d . . .
H4A H 0.3566 0.3373 0.4150 0.102 Uiso 1 calc . . R
C5 C 0.2543(10) 0.0254(11) 0.4722(6) 0.094(2) Uani 1 d . . .
H5 H 0.1959 -0.0368 0.5103 0.113 Uiso 1 calc . . R
C6 C 0.3587(11) -0.0287(10) 0.3950(6) 0.102(3) Uani 1 d . . .
H6 H 0.3873 -0.1357 0.3675 0.122 Uiso 1 calc . . R


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
I1 Zn1 2.6194(6) . ?
I2 Zn1 2.6033(6) . ?
I3 Zn1 2.6051(6) . ?
I4 Zn1 2.6078(6) . ?
O1 H1B 0.8499 . ?
O1 H1C 0.8499 . ?
N1 H1 0.8600 . ?
N1 C1 1.286(10) . ?
N1 C2 1.336(9) . ?
N2 H2 0.8600 . ?
N2 C1 1.306(10) . ?
N2 C3 1.310(9) . ?
C1 H1A 0.9300 . ?
C2 H2A 0.9300 . ?
C2 C3 1.284(9) . ?
C3 H3 0.9300 . ?
N3 H3A 0.8600 . ?
N3 C4 1.288(9) . ?
N3 C6 1.335(10) . ?
N4 H4 0.8600 . ?
N4 C4 1.238(9) . ?
N4 C5 1.323(9) . ?
C4 H4A 0.9300 . ?
C5 H5 0.9300 . ?
C5 C6 1.321(11) . ?
C6 H6 0.9300 . ?

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
I2 Zn1 I1 108.61(2) . . ?
I2 Zn1 I3 110.43(2) . . ?
I2 Zn1 I4 112.46(2) . . ?
I3 Zn1 I1 109.04(2) . . ?
I3 Zn1 I4 107.16(2) . . ?
I4 Zn1 I1 109.08(2) . . ?
H1B O1 H1C 104.5 . . ?
C1 N1 H1 125.5 . . ?
C1 N1 C2 109.0(7) . . ?
C2 N1 H1 125.5 . . ?
C1 N2 H2 126.0 . . ?
C1 N2 C3 108.1(6) . . ?
C3 N2 H2 126.0 . . ?
N1 C1 N2 107.5(7) . . ?
N1 C1 H1A 126.3 . . ?
N2 C1 H1A 126.3 . . ?
N1 C2 H2A 126.8 . . ?
C3 C2 N1 106.5(6) . . ?
C3 C2 H2A 126.8 . . ?
N2 C3 H3 125.5 . . ?
C2 C3 N2 109.1(7) . . ?
C2 C3 H3 125.5 . . ?
C4 N3 H3A 125.8 . . ?
C4 N3 C6 108.5(6) . . ?
C6 N3 H3A 125.8 . . ?
C4 N4 H4 124.9 . . ?
C4 N4 C5 110.2(6) . . ?
C5 N4 H4 124.9 . . ?
N3 C4 H4A 125.5 . . ?
N4 C4 N3 109.1(6) . . ?
N4 C4 H4A 125.5 . . ?
N4 C5 H5 126.8 . . ?
C6 C5 N4 106.5(7) . . ?
C6 C5 H5 126.8 . . ?
N3 C6 H6 127.2 . . ?
C5 C6 N3 105.7(6) . . ?
C5 C6 H6 127.2 . . ?

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
O1 H1B I2 0.85 2.82 3.660(5) 168.9 2_666
O1 H1C I1 0.85 2.92 3.758(6) 168.2 2_656
N1 H1 I4 0.86 2.88 3.701(6) 161.1 1_655
N2 H2 O1 0.86 1.96 2.812(7) 169.6 1_556
N3 H3A O1 0.86 2.23 2.993(8) 148.5 .
N4 H4 I1 0.86 3.02 3.743(6) 142.6 .
N4 H4 I2 0.86 3.19 3.809(6) 131.3 .

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
N1 C2 C3 N2 -0.2(9) . . . . ?
C1 N1 C2 C3 0.1(9) . . . . ?
C1 N2 C3 C2 0.2(9) . . . . ?
C2 N1 C1 N2 0.0(9) . . . . ?
C3 N2 C1 N1 -0.1(9) . . . . ?
N4 C5 C6 N3 0.8(8) . . . . ?
C4 N3 C6 C5 -1.5(8) . . . . ?
C4 N4 C5 C6 0.1(8) . . . . ?
C5 N4 C4 N3 -1.0(8) . . . . ?
C6 N3 C4 N4 1.5(8) . . . . ?


_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_mo_cj5_5_10_0ma_a
_database_code_depnum_ccdc_archive 'CCDC 2446275'
loop_
_audit_author_name
_audit_author_address
'Zhien Lin'
;Sichuan University
China
;
_audit_update_record             
;
2025-04-24 deposited with the CCDC.	2025-06-03 downloaded from the CCDC.
;
_audit_creation_date             2025-03-13
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C3 H4 I3 N2 Zn, C3 H5 N2'
_chemical_formula_sum            'C6 H9 I3 N4 Zn'
_chemical_formula_weight         583.24
_chemical_absolute_configuration .
_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'
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           9
_space_group_name_H-M_alt        'C 1 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'

_cell_length_a                   14.4475(3)
_cell_length_b                   8.5738(3)
_cell_length_c                   12.6506(4)
_cell_angle_alpha                90
_cell_angle_beta                 112.9040(10)
_cell_angle_gamma                90
_cell_volume                     1443.48(8)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9936
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.34
_cell_measurement_theta_min      2.83
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    8.092
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.4173
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1104 before and 0.0753 after correction. The Ratio of minimum to maximum transmission is 0.5597. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.684
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1048
_exptl_crystal_size_max          0.209
_exptl_crystal_size_mid          0.209
_exptl_crystal_size_min          0.106
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0604
_diffrn_reflns_av_unetI/netI     0.0380
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            25634
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.214
_diffrn_reflns_theta_max         27.451
_diffrn_reflns_theta_min         2.823
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.710
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.990
_reflns_Friedel_fraction_full    0.992
_reflns_Friedel_fraction_max     0.993
_reflns_number_gt                3176
_reflns_number_total             3300
_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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_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 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.653
_refine_diff_density_min         -0.372
_refine_diff_density_rms         0.107
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.35(3)
_refine_ls_extinction_coef       0.0043(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     129
_refine_ls_number_reflns         3300
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0210
_refine_ls_R_factor_gt           0.0198
_refine_ls_restrained_S_all      1.045
_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)+0.9856P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0434
_refine_ls_wR_factor_ref         0.0438
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.65(3)
 0.35(3)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
3.a Aromatic/amide H refined with riding coordinates:
 N2(H2), C1(H1), C2(H2A), C3(H3), N3(H3A), N4(H4), C4(H4A), C5(H5), C6(H6)
;
_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 0.50973(4) 0.79207(5) 0.43680(4) 0.05089(12) Uani 1 1 d . . . . .
I2 I 0.68483(3) 0.83563(5) 0.80231(3) 0.04871(12) Uani 1 1 d . . . . .
I3 I 0.82234(3) 0.69544(5) 0.56168(3) 0.05124(13) Uani 1 1 d . . . . .
Zn1 Zn 0.66335(6) 0.69393(7) 0.61371(6) 0.04069(16) Uani 1 1 d . . . . .
N1 N 0.6390(4) 0.4681(6) 0.6376(4) 0.0417(10) Uani 1 1 d . . . . .
N2 N 0.6209(5) 0.2489(8) 0.7119(6) 0.0620(16) Uani 1 1 d . . . . .
H2 H 0.616644 0.182762 0.760875 0.074 Uiso 1 1 calc R . . . .
C1 C 0.6355(5) 0.4002(8) 0.7286(6) 0.0534(16) Uani 1 1 d . . . . .
H1 H 0.642472 0.451702 0.795977 0.064 Uiso 1 1 calc R . . . .
C2 C 0.6139(7) 0.2157(8) 0.6060(7) 0.0630(19) Uani 1 1 d . . . . .
H2A H 0.603264 0.118063 0.571377 0.076 Uiso 1 1 calc R . . . .
C3 C 0.6253(6) 0.3504(8) 0.5598(6) 0.0592(18) Uani 1 1 d . . . . .
H3 H 0.624131 0.362490 0.486237 0.071 Uiso 1 1 calc R . . . .
N3 N 0.3893(6) 0.2128(11) 0.1607(8) 0.093(3) Uani 1 1 d . . . . .
H3A H 0.392368 0.139325 0.115881 0.111 Uiso 1 1 calc R . . . .
N4 N 0.3805(6) 0.4348(8) 0.2208(7) 0.083(2) Uani 1 1 d . . . . .
H4 H 0.376768 0.534649 0.224569 0.100 Uiso 1 1 calc R . . . .
C4 C 0.3804(8) 0.3589(14) 0.1366(8) 0.081(3) Uani 1 1 d . . . . .
H4A H 0.374706 0.401752 0.066848 0.098 Uiso 1 1 calc R . . . .
C5 C 0.3929(8) 0.1950(12) 0.2639(14) 0.099(4) Uani 1 1 d . . . . .
H5 H 0.398403 0.101321 0.302926 0.119 Uiso 1 1 calc R . . . .
C6 C 0.3874(8) 0.3357(13) 0.3026(8) 0.087(3) Uani 1 1 d . . . . .
H6 H 0.388104 0.360261 0.374574 0.104 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
I1 Zn1 2.6031(9) . ?
I2 Zn1 2.5862(8) . ?
I3 Zn1 2.6244(8) . ?
Zn1 N1 2.012(5) . ?
N1 C1 1.308(8) . ?
N1 C3 1.369(8) . ?
N2 C1 1.318(10) . ?
N2 C2 1.333(10) . ?
C2 C3 1.333(10) . ?
N3 C4 1.283(13) . ?
N3 C5 1.296(15) . ?
N4 C4 1.247(12) . ?
N4 C6 1.313(12) . ?
C5 C6 1.316(15) . ?

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 I3 108.63(3) . . ?
I2 Zn1 I1 113.41(3) . . ?
I2 Zn1 I3 115.25(3) . . ?
N1 Zn1 I1 107.45(14) . . ?
N1 Zn1 I2 106.18(14) . . ?
N1 Zn1 I3 105.30(14) . . ?
C1 N1 Zn1 129.0(4) . . ?
C1 N1 C3 105.1(5) . . ?
C3 N1 Zn1 125.9(4) . . ?
C1 N2 C2 108.4(6) . . ?
N1 C1 N2 110.8(6) . . ?
C3 C2 N2 106.4(6) . . ?
C2 C3 N1 109.3(7) . . ?
C4 N3 C5 108.3(8) . . ?
C4 N4 C6 108.0(8) . . ?
N4 C4 N3 109.9(9) . . ?
N3 C5 C6 106.4(8) . . ?
N4 C6 C5 107.2(9) . . ?

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
N2 H2 I1 0.86 3.17 3.790(6) 130.7 2_565 yes
N2 H2 I2 0.86 3.11 3.727(7) 130.1 1_545 yes
N3 H3A I3 0.86 3.03 3.717(8) 138.1 4_454 yes
N4 H4 I3 0.86 2.99 3.673(7) 137.4 4_464 yes

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 N1 C1 N2 -178.0(5) . . . . ?
Zn1 N1 C3 C2 178.3(5) . . . . ?
N2 C2 C3 N1 -0.3(10) . . . . ?
C1 N1 C3 C2 0.1(9) . . . . ?
C1 N2 C2 C3 0.4(9) . . . . ?
C2 N2 C1 N1 -0.3(9) . . . . ?
C3 N1 C1 N2 0.1(8) . . . . ?
N3 C5 C6 N4 0.0(13) . . . . ?
C4 N3 C5 C6 -0.9(13) . . . . ?
C4 N4 C6 C5 0.9(13) . . . . ?
C5 N3 C4 N4 1.5(13) . . . . ?
C6 N4 C4 N3 -1.5(12) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.65(3)
2 0.35(3)

####################################################################### 
# 
# 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_mo_cj5_139_3_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2446277'
loop_
_audit_author_name
_audit_author_address
'Zhien Lin'
;Sichuan University
China
;
_audit_update_record             
;
2025-04-24 deposited with the CCDC.	2025-06-03 downloaded from the CCDC.
;
_audit_creation_date             2025-03-13
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C9 H12 I N6 Zn, I'
_chemical_formula_sum            'C9 H12 I2 N6 Zn'
_chemical_formula_weight         523.42
_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'
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                   9.4368(5)
_cell_length_b                   12.6632(7)
_cell_length_c                   15.0847(8)
_cell_angle_alpha                78.004(2)
_cell_angle_beta                 84.540(2)
_cell_angle_gamma                70.980(2)
_cell_volume                     1666.26(16)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9969
_cell_measurement_temperature    283(2)
_cell_measurement_theta_max      26.59
_cell_measurement_theta_min      2.39
_shelx_estimated_absorpt_T_max   0.717
_shelx_estimated_absorpt_T_min   0.475
_exptl_absorpt_coefficient_mu    5.173
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6195
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1206 before and 0.0656 after correction. The Ratio of minimum to maximum transmission is 0.8309. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'light yellow'
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    2.086
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             976
_exptl_crystal_size_max          0.169
_exptl_crystal_size_mid          0.077
_exptl_crystal_size_min          0.069
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0649
_diffrn_reflns_av_unetI/netI     0.0377
_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       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            59369
_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         27.491
_diffrn_reflns_theta_min         2.002
_diffrn_ambient_temperature      283
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5327
_reflns_number_total             7644
_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 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.950
_refine_diff_density_min         -0.839
_refine_diff_density_rms         0.083
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     331
_refine_ls_number_reflns         7644
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0583
_refine_ls_R_factor_gt           0.0326
_refine_ls_restrained_S_all      1.019
_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)+(0.0130P)²+2.3824P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0609
_refine_ls_wR_factor_ref         0.0717
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(N10) = Uanis(C14)
3.a Aromatic/amide H refined with riding coordinates:
 N4(H4), C1(H1), C2(H2A), C3(H3), C4(H4A), C5(H5), C6(H6A), C7(H7), C8(H8),
 C9(H9), N10(H10), N12(H12), C10(H10A), C11(H11), C12(H12A), C13(H13), C14(H14),
  C15(H15), C16(H16), C17(H17), C18(H18)
;
_atom_sites_solution_hydrogens   mixed
_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 1.19956(4) -0.14006(3) 0.15489(3) 0.08272(12) Uani 1 1 d . . . . .
Zn1 Zn 0.94711(5) 0.00371(4) 0.18076(4) 0.05793(13) Uani 1 1 d . . . . .
N1 N 0.8961(4) 0.0173(3) 0.3115(3) 0.0613(9) Uani 1 1 d . . . . .
N2 N 0.8601(7) -0.0267(5) 0.4559(4) 0.0951(16) Uani 1 1 d . . . . .
H2 H 0.855(8) -0.061(6) 0.507(5) 0.14(3) Uiso 1 1 d . . . . .
N3 N 0.7814(4) -0.0418(3) 0.1420(3) 0.0683(10) Uani 1 1 d . . . . .
N4 N 0.6599(10) -0.1249(6) 0.0798(5) 0.135(3) Uani 1 1 d . . . . .
H4 H 0.641314 -0.168784 0.049158 0.162 Uiso 1 1 calc R . . . .
N5 N 0.9106(4) 0.1643(3) 0.1166(2) 0.0579(9) Uani 1 1 d . . . . .
N6 N 0.7909(6) 0.3358(4) 0.0480(3) 0.0795(12) Uani 1 1 d . . . . .
H6 H 0.716(7) 0.399(6) 0.024(4) 0.13(3) Uiso 1 1 d . . . . .
C1 C 0.9150(7) -0.0650(5) 0.3811(4) 0.0838(15) Uani 1 1 d . . . . .
H1 H 0.961448 -0.141372 0.378416 0.101 Uiso 1 1 calc R . . . .
C2 C 0.8048(7) 0.0865(6) 0.4343(4) 0.104(2) Uani 1 1 d . . . . .
H2A H 0.759675 0.136851 0.473278 0.125 Uiso 1 1 calc R . . . .
C3 C 0.8279(7) 0.1120(5) 0.3452(4) 0.0934(18) Uani 1 1 d . . . . .
H3 H 0.800551 0.185320 0.310960 0.112 Uiso 1 1 calc R . . . .
C4 C 0.7933(8) -0.1154(5) 0.0897(4) 0.0925(17) Uani 1 1 d . . . . .
H4A H 0.882561 -0.155262 0.063380 0.111 Uiso 1 1 calc R . . . .
C5 C 0.5563(9) -0.0506(8) 0.1282(6) 0.128(3) Uani 1 1 d . . . . .
H5 H 0.453276 -0.037405 0.133278 0.153 Uiso 1 1 calc R . . . .
C6 C 0.6327(6) -0.0034(6) 0.1650(4) 0.1008(19) Uani 1 1 d . . . . .
H6A H 0.591436 0.049797 0.202207 0.121 Uiso 1 1 calc R . . . .
C7 C 0.7848(5) 0.2318(4) 0.0783(3) 0.0667(12) Uani 1 1 d . . . . .
H7 H 0.702046 0.209066 0.073320 0.080 Uiso 1 1 calc R . . . .
C8 C 0.9275(8) 0.3360(5) 0.0674(4) 0.0913(17) Uani 1 1 d . . . . .
H8 H 0.963546 0.397815 0.054165 0.110 Uiso 1 1 calc R . . . .
C9 C 1.0017(6) 0.2304(4) 0.1092(4) 0.0776(14) Uani 1 1 d . . . . .
H9 H 1.099041 0.206217 0.129737 0.093 Uiso 1 1 calc R . . . .
I2 I 0.82930(5) 0.38571(3) 0.54393(3) 0.09044(13) Uani 1 1 d . . . . .
Zn2 Zn 0.74967(6) 0.50626(4) 0.38996(4) 0.06055(14) Uani 1 1 d . . . . .
N7 N 0.6379(4) 0.6698(3) 0.3940(2) 0.0611(9) Uani 1 1 d . . . . .
N8 N 0.4799(6) 0.8401(4) 0.3651(4) 0.0861(14) Uani 1 1 d . . . . .
H8A H 0.408(7) 0.898(5) 0.340(4) 0.12(2) Uiso 1 1 d . . . . .
N9 N 0.6162(4) 0.4464(3) 0.3332(3) 0.0676(10) Uani 1 1 d . . . . .
N10 N 0.4724(6) 0.3468(5) 0.3168(4) 0.1126(16) Uani 1 1 d . . . . .
H10 H 0.416991 0.303262 0.329531 0.135 Uiso 1 1 calc R . . . .
N11 N 0.9116(4) 0.5147(3) 0.2963(3) 0.0634(9) Uani 1 1 d . . . . .
N12 N 1.1016(5) 0.4640(5) 0.2040(4) 0.0983(15) Uani 1 1 d . . . . .
H12 H 1.173596 0.421206 0.175678 0.118 Uiso 1 1 calc R . . . .
C10 C 0.5180(6) 0.7352(4) 0.3494(3) 0.0747(14) Uani 1 1 d . . . . .
H10A H 0.466792 0.711230 0.311855 0.090 Uiso 1 1 calc R . . . .
C11 C 0.5772(7) 0.8424(4) 0.4231(5) 0.0968(19) Uani 1 1 d . . . . .
H11 H 0.576599 0.904801 0.446681 0.116 Uiso 1 1 calc R . . . .
C12 C 0.6760(6) 0.7370(4) 0.4406(4) 0.0809(15) Uani 1 1 d . . . . .
H12A H 0.757104 0.713946 0.478448 0.097 Uiso 1 1 calc R . . . .
C13 C 0.5409(6) 0.3768(4) 0.3755(4) 0.0807(14) Uani 1 1 d . . . . .
H13 H 0.537019 0.352440 0.437960 0.097 Uiso 1 1 calc R . . . .
C14 C 0.5063(7) 0.3979(6) 0.2325(5) 0.1126(16) Uani 1 1 d . . . . .
H14 H 0.474644 0.392006 0.177693 0.135 Uiso 1 1 calc R . . . .
C15 C 0.5933(7) 0.4579(6) 0.2436(4) 0.1005(19) Uani 1 1 d . . . . .
H15 H 0.632860 0.501513 0.196835 0.121 Uiso 1 1 calc R . . . .
C16 C 1.0120(6) 0.4294(5) 0.2675(5) 0.0955(18) Uani 1 1 d . . . . .
H16 H 1.019356 0.353560 0.289119 0.115 Uiso 1 1 calc R . . . .
C17 C 1.0610(8) 0.5763(6) 0.1916(4) 0.110(2) Uani 1 1 d . . . . .
H17 H 1.105357 0.623673 0.151479 0.131 Uiso 1 1 calc R . . . .
C18 C 0.9435(8) 0.6083(5) 0.2482(4) 0.0997(19) Uani 1 1 d . . . . .
H18 H 0.891555 0.683037 0.253794 0.120 Uiso 1 1 calc R . . . .
I3 I 0.36298(4) 0.36092(3) 0.01959(2) 0.07178(10) Uani 1 1 d . . . . .
I4 I 0.27390(4) 0.13080(3) 0.32602(2) 0.07736(11) Uani 1 1 d . . . . .


_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 2.5365(6) . ?
Zn1 N1 2.015(4) . ?
Zn1 N3 2.005(4) . ?
Zn1 N5 1.995(3) . ?
N1 C1 1.296(6) . ?
N1 C3 1.341(6) . ?
N2 H2 0.81(7) . ?
N2 C1 1.315(7) . ?
N2 C2 1.336(8) . ?
N3 C4 1.313(6) . ?
N3 C6 1.363(7) . ?
N4 H4 0.8600 . ?
N4 C4 1.328(8) . ?
N4 C5 1.387(10) . ?
N5 C7 1.318(5) . ?
N5 C9 1.366(6) . ?
N6 H6 0.91(7) . ?
N6 C7 1.320(6) . ?
N6 C8 1.349(7) . ?
C1 H1 0.9300 . ?
C2 H2A 0.9300 . ?
C2 C3 1.330(8) . ?
C3 H3 0.9300 . ?
C4 H4A 0.9300 . ?
C5 H5 0.9300 . ?
C5 C6 1.296(9) . ?
C6 H6A 0.9300 . ?
C7 H7 0.9300 . ?
C8 H8 0.9300 . ?
C8 C9 1.341(7) . ?
C9 H9 0.9300 . ?
I2 Zn2 2.5298(6) . ?
Zn2 N7 2.005(3) . ?
Zn2 N9 1.998(4) . ?
Zn2 N11 1.994(4) . ?
N7 C10 1.312(5) . ?
N7 C12 1.359(6) . ?
N8 H8A 0.86(6) . ?
N8 C10 1.324(6) . ?
N8 C11 1.337(8) . ?
N9 C13 1.333(6) . ?
N9 C15 1.359(6) . ?
N10 H10 0.8600 . ?
N10 C13 1.324(7) . ?
N10 C14 1.362(9) . ?
N11 C16 1.305(6) . ?
N11 C18 1.362(6) . ?
N12 H12 0.8600 . ?
N12 C16 1.318(7) . ?
N12 C17 1.324(8) . ?
C10 H10A 0.9300 . ?
C11 H11 0.9300 . ?
C11 C12 1.346(7) . ?
C12 H12A 0.9300 . ?
C13 H13 0.9300 . ?
C14 H14 0.9300 . ?
C14 C15 1.328(8) . ?
C15 H15 0.9300 . ?
C16 H16 0.9300 . ?
C17 H17 0.9300 . ?
C17 C18 1.340(8) . ?
C18 H18 0.9300 . ?

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
N1 Zn1 I1 114.34(10) . . ?
N3 Zn1 I1 110.42(12) . . ?
N3 Zn1 N1 104.64(16) . . ?
N5 Zn1 I1 117.90(10) . . ?
N5 Zn1 N1 103.73(14) . . ?
N5 Zn1 N3 104.55(15) . . ?
C1 N1 Zn1 127.1(4) . . ?
C1 N1 C3 105.0(5) . . ?
C3 N1 Zn1 127.9(3) . . ?
C1 N2 H2 130(5) . . ?
C1 N2 C2 107.8(5) . . ?
C2 N2 H2 122(5) . . ?
C4 N3 Zn1 127.3(4) . . ?
C4 N3 C6 105.5(5) . . ?
C6 N3 Zn1 127.2(4) . . ?
C4 N4 H4 126.5 . . ?
C4 N4 C5 107.0(6) . . ?
C5 N4 H4 126.5 . . ?
C7 N5 Zn1 125.8(3) . . ?
C7 N5 C9 105.5(4) . . ?
C9 N5 Zn1 128.6(3) . . ?
C7 N6 H6 128(4) . . ?
C7 N6 C8 107.0(4) . . ?
C8 N6 H6 124(4) . . ?
N1 C1 N2 111.3(5) . . ?
N1 C1 H1 124.4 . . ?
N2 C1 H1 124.4 . . ?
N2 C2 H2A 127.3 . . ?
C3 C2 N2 105.4(6) . . ?
C3 C2 H2A 127.3 . . ?
N1 C3 H3 124.7 . . ?
C2 C3 N1 110.6(5) . . ?
C2 C3 H3 124.7 . . ?
N3 C4 N4 110.4(6) . . ?
N3 C4 H4A 124.8 . . ?
N4 C4 H4A 124.8 . . ?
N4 C5 H5 127.1 . . ?
C6 C5 N4 105.9(7) . . ?
C6 C5 H5 127.1 . . ?
N3 C6 H6A 124.4 . . ?
C5 C6 N3 111.2(7) . . ?
C5 C6 H6A 124.4 . . ?
N5 C7 N6 111.5(4) . . ?
N5 C7 H7 124.3 . . ?
N6 C7 H7 124.3 . . ?
N6 C8 H8 126.3 . . ?
C9 C8 N6 107.4(5) . . ?
C9 C8 H8 126.3 . . ?
N5 C9 H9 125.7 . . ?
C8 C9 N5 108.6(5) . . ?
C8 C9 H9 125.7 . . ?
N7 Zn2 I2 113.58(11) . . ?
N9 Zn2 I2 110.50(12) . . ?
N9 Zn2 N7 107.15(16) . . ?
N11 Zn2 I2 117.04(10) . . ?
N11 Zn2 N7 103.56(15) . . ?
N11 Zn2 N9 104.11(16) . . ?
C10 N7 Zn2 127.5(3) . . ?
C10 N7 C12 105.9(4) . . ?
C12 N7 Zn2 126.5(3) . . ?
C10 N8 H8A 126(4) . . ?
C10 N8 C11 107.9(5) . . ?
C11 N8 H8A 126(4) . . ?
C13 N9 Zn2 126.7(4) . . ?
C13 N9 C15 104.8(5) . . ?
C15 N9 Zn2 128.2(4) . . ?
C13 N10 H10 126.4 . . ?
C13 N10 C14 107.1(6) . . ?
C14 N10 H10 126.4 . . ?
C16 N11 Zn2 126.8(4) . . ?
C16 N11 C18 104.4(5) . . ?
C18 N11 Zn2 128.8(3) . . ?
C16 N12 H12 126.1 . . ?
C16 N12 C17 107.9(5) . . ?
C17 N12 H12 126.1 . . ?
N7 C10 N8 110.7(5) . . ?
N7 C10 H10A 124.7 . . ?
N8 C10 H10A 124.7 . . ?
N8 C11 H11 126.6 . . ?
N8 C11 C12 106.7(5) . . ?
C12 C11 H11 126.6 . . ?
N7 C12 H12A 125.6 . . ?
C11 C12 N7 108.8(5) . . ?
C11 C12 H12A 125.6 . . ?
N9 C13 H13 124.5 . . ?
N10 C13 N9 111.1(5) . . ?
N10 C13 H13 124.5 . . ?
N10 C14 H14 126.6 . . ?
C15 C14 N10 106.7(6) . . ?
C15 C14 H14 126.6 . . ?
N9 C15 H15 124.9 . . ?
C14 C15 N9 110.3(6) . . ?
C14 C15 H15 124.9 . . ?
N11 C16 N12 111.7(5) . . ?
N11 C16 H16 124.2 . . ?
N12 C16 H16 124.2 . . ?
N12 C17 H17 126.8 . . ?
N12 C17 C18 106.4(6) . . ?
C18 C17 H17 126.8 . . ?
N11 C18 H18 125.2 . . ?
C17 C18 N11 109.6(5) . . ?
C17 C18 H18 125.2 . . ?

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
N2 H2 I4 0.81(7) 2.79(7) 3.557(6) 159(7) 2_656 yes
N4 H4 I3 0.86 2.85 3.684(6) 164.3 2_655 yes
N6 H6 I3 0.91(7) 2.83(7) 3.594(5) 142(5) 2_665 yes
N8 H8A I4 0.86(6) 2.77(6) 3.511(4) 144(5) 1_565 yes
N10 H10 I4 0.86 2.93 3.761(6) 163.3 . yes
N12 H12 I3 0.86 2.89 3.693(5) 155.1 1_655 yes

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 N1 C1 N2 -175.6(4) . . . . ?
Zn1 N1 C3 C2 176.0(4) . . . . ?
Zn1 N3 C4 N4 179.1(4) . . . . ?
Zn1 N3 C6 C5 -179.9(5) . . . . ?
Zn1 N5 C7 N6 174.7(3) . . . . ?
Zn1 N5 C9 C8 -174.4(4) . . . . ?
N2 C2 C3 N1 0.0(8) . . . . ?
N4 C5 C6 N3 0.9(9) . . . . ?
N6 C8 C9 N5 -0.5(7) . . . . ?
C1 N1 C3 C2 -0.6(7) . . . . ?
C1 N2 C2 C3 0.6(8) . . . . ?
C2 N2 C1 N1 -1.1(7) . . . . ?
C3 N1 C1 N2 1.0(6) . . . . ?
C4 N3 C6 C5 -0.3(7) . . . . ?
C4 N4 C5 C6 -1.1(9) . . . . ?
C5 N4 C4 N3 0.9(8) . . . . ?
C6 N3 C4 N4 -0.4(7) . . . . ?
C7 N5 C9 C8 0.5(6) . . . . ?
C7 N6 C8 C9 0.3(7) . . . . ?
C8 N6 C7 N5 0.1(6) . . . . ?
C9 N5 C7 N6 -0.3(6) . . . . ?
Zn2 N7 C10 N8 -176.6(3) . . . . ?
Zn2 N7 C12 C11 177.3(4) . . . . ?
Zn2 N9 C13 N10 -175.2(4) . . . . ?
Zn2 N9 C15 C14 174.7(4) . . . . ?
Zn2 N11 C16 N12 178.9(4) . . . . ?
Zn2 N11 C18 C17 -179.5(4) . . . . ?
N8 C11 C12 N7 -0.7(7) . . . . ?
N10 C14 C15 N9 0.1(8) . . . . ?
N12 C17 C18 N11 0.3(8) . . . . ?
C10 N7 C12 C11 0.1(6) . . . . ?
C10 N8 C11 C12 1.0(7) . . . . ?
C11 N8 C10 N7 -1.0(7) . . . . ?
C12 N7 C10 N8 0.5(6) . . . . ?
C13 N9 C15 C14 0.4(7) . . . . ?
C13 N10 C14 C15 -0.5(8) . . . . ?
C14 N10 C13 N9 0.9(7) . . . . ?
C15 N9 C13 N10 -0.8(6) . . . . ?
C16 N11 C18 C17 0.5(7) . . . . ?
C16 N12 C17 C18 -0.9(8) . . . . ?
C17 N12 C16 N11 1.3(8) . . . . ?
C18 N11 C16 N12 -1.1(7) . . . . ?

_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_mo_cj4_244_7_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2446276'
loop_
_audit_author_name
_audit_author_address
'Zhien Lin'
;Sichuan University
China
;
_audit_update_record             
;
2025-05-30 deposited with the CCDC.	2025-06-03 downloaded from the CCDC.
;
_audit_creation_date             2025-05-30
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C6 H8 I2 N4 Zn'
_chemical_formula_sum            'C6 H8 I2 N4 Zn'
_chemical_formula_weight         455.33
_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'
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                   8.3020(3)
_cell_length_b                   18.1309(7)
_cell_length_c                   8.5613(3)
_cell_angle_alpha                90
_cell_angle_beta                 98.0500(10)
_cell_angle_gamma                90
_cell_volume                     1275.97(8)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    7989
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      26.36
_cell_measurement_theta_min      2.25
_shelx_estimated_absorpt_T_max   0.468
_shelx_estimated_absorpt_T_min   0.284
_exptl_absorpt_coefficient_mu    6.731
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.4058
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1148 before and 0.0590 after correction. The Ratio of minimum to maximum transmission is 0.5443. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'light yellow'
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    2.370
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             832
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.217
_exptl_crystal_size_min          0.133
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0533
_diffrn_reflns_av_unetI/netI     0.0288
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            25073
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.487
_diffrn_reflns_theta_min         2.247
_diffrn_ambient_temperature      296.0
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2291
_reflns_number_total             2922
_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 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.947
_refine_diff_density_min         -0.765
_refine_diff_density_rms         0.098
_refine_ls_extinction_coef       0.0093(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     119
_refine_ls_number_reflns         2922
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0433
_refine_ls_R_factor_gt           0.0292
_refine_ls_restrained_S_all      1.041
_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)+(0.0216P)²+1.6094P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0600
_refine_ls_wR_factor_ref         0.0654
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 N2(H2), N4(H4), C1(H1), C2(H2A), C3(H3), C4(H4A), C5(H5), C6(H6)
;
_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 0.14988(4) 0.47690(2) 0.82932(4) 0.06754(13) Uani 1 1 d . . . . .
I2 I 0.57300(4) 0.33205(2) 0.85766(4) 0.06733(13) Uani 1 1 d . . . . .
Zn1 Zn 0.30154(6) 0.37450(3) 0.69907(5) 0.04864(14) Uani 1 1 d . . . . .
N1 N 0.3486(4) 0.41027(19) 0.4891(4) 0.0522(8) Uani 1 1 d . . . . .
N2 N 0.3411(8) 0.4729(3) 0.2732(5) 0.1009(18) Uani 1 1 d . . . . .
H2 H 0.312020 0.505279 0.201465 0.121 Uiso 1 1 calc R . . . .
N3 N 0.1512(4) 0.2874(2) 0.6660(4) 0.0539(8) Uani 1 1 d . . . . .
N4 N 0.0600(7) 0.1758(3) 0.6160(6) 0.0961(16) Uani 1 1 d . . . . .
H4 H 0.056444 0.130256 0.587827 0.115 Uiso 1 1 calc R . . . .
C1 C 0.2778(8) 0.4645(3) 0.4060(6) 0.0830(16) Uani 1 1 d . . . . .
H1 H 0.194488 0.493274 0.435660 0.100 Uiso 1 1 calc R . . . .
C2 C 0.4555(8) 0.4234(4) 0.2699(6) 0.0840(17) Uani 1 1 d . . . . .
H2A H 0.519087 0.416071 0.190002 0.101 Uiso 1 1 calc R . . . .
C3 C 0.4622(7) 0.3854(3) 0.4046(6) 0.0779(15) Uani 1 1 d . . . . .
H3 H 0.534998 0.347411 0.435413 0.094 Uiso 1 1 calc R . . . .
C4 C 0.1847(7) 0.2216(3) 0.6154(7) 0.0763(14) Uani 1 1 d . . . . .
H4A H 0.283317 0.208597 0.583316 0.092 Uiso 1 1 calc R . . . .
C5 C -0.0595(8) 0.2141(4) 0.6690(8) 0.098(2) Uani 1 1 d . . . . .
H5 H -0.162033 0.196607 0.682028 0.118 Uiso 1 1 calc R . . . .
C6 C -0.0035(7) 0.2815(4) 0.6990(8) 0.0898(18) Uani 1 1 d . . . . .
H6 H -0.061872 0.319638 0.737440 0.108 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
I1 Zn1 2.5824(5) . ?
I2 Zn1 2.5803(6) . ?
Zn1 N1 2.000(3) . ?
Zn1 N3 2.008(4) . ?
N1 C1 1.304(6) . ?
N1 C3 1.345(6) . ?
N2 H2 0.8600 . ?
N2 C1 1.326(7) . ?
N2 C2 1.310(8) . ?
N3 C4 1.313(6) . ?
N3 C6 1.357(6) . ?
N4 H4 0.8600 . ?
N4 C4 1.327(7) . ?
N4 C5 1.341(8) . ?
C1 H1 0.9300 . ?
C2 H2A 0.9300 . ?
C2 C3 1.338(7) . ?
C3 H3 0.9300 . ?
C4 H4A 0.9300 . ?
C5 H5 0.9300 . ?
C5 C6 1.320(8) . ?
C6 H6 0.9300 . ?

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
I2 Zn1 I1 115.46(2) . . ?
N1 Zn1 I1 108.86(10) . . ?
N1 Zn1 I2 107.67(11) . . ?
N1 Zn1 N3 108.90(14) . . ?
N3 Zn1 I1 107.16(10) . . ?
N3 Zn1 I2 108.66(11) . . ?
C1 N1 Zn1 127.2(3) . . ?
C1 N1 C3 104.8(4) . . ?
C3 N1 Zn1 128.0(3) . . ?
C1 N2 H2 125.8 . . ?
C2 N2 H2 125.8 . . ?
C2 N2 C1 108.4(5) . . ?
C4 N3 Zn1 127.3(3) . . ?
C4 N3 C6 104.3(4) . . ?
C6 N3 Zn1 128.3(3) . . ?
C4 N4 H4 126.5 . . ?
C4 N4 C5 107.0(5) . . ?
C5 N4 H4 126.5 . . ?
N1 C1 N2 110.6(5) . . ?
N1 C1 H1 124.7 . . ?
N2 C1 H1 124.7 . . ?
N2 C2 H2A 127.0 . . ?
N2 C2 C3 106.0(5) . . ?
C3 C2 H2A 127.0 . . ?
N1 C3 H3 124.9 . . ?
C2 C3 N1 110.1(5) . . ?
C2 C3 H3 124.9 . . ?
N3 C4 N4 111.5(5) . . ?
N3 C4 H4A 124.3 . . ?
N4 C4 H4A 124.3 . . ?
N4 C5 H5 126.6 . . ?
C6 C5 N4 106.8(5) . . ?
C6 C5 H5 126.6 . . ?
N3 C6 H6 124.8 . . ?
C5 C6 N3 110.5(5) . . ?
C5 C6 H6 124.8 . . ?

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
N2 H2 I1 0.86 3.32 3.909(5) 127.9 1_554 yes
N2 H2 I2 0.86 3.16 3.808(5) 133.7 3_666 yes
N4 H4 I1 0.86 3.12 3.842(5) 142.6 4_565 yes

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 N1 C1 N2 179.6(4) . . . . ?
Zn1 N1 C3 C2 179.8(4) . . . . ?
Zn1 N3 C4 N4 176.3(4) . . . . ?
Zn1 N3 C6 C5 -176.4(4) . . . . ?
N2 C2 C3 N1 1.8(7) . . . . ?
N4 C5 C6 N3 0.1(8) . . . . ?
C1 N1 C3 C2 -1.8(7) . . . . ?
C1 N2 C2 C3 -1.0(7) . . . . ?
C2 N2 C1 N1 -0.2(7) . . . . ?
C3 N1 C1 N2 1.2(7) . . . . ?
C4 N3 C6 C5 0.0(7) . . . . ?
C4 N4 C5 C6 -0.1(8) . . . . ?
C5 N4 C4 N3 0.2(7) . . . . ?
C6 N3 C4 N4 -0.1(7) . . . . ?


_olex2_submission_special_instructions 'No special instructions were received'
