# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# 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_shelx
_database_code_depnum_ccdc_archive 'CCDC 2114811'
loop_
_audit_author_name
_audit_author_address
'Tania Chowdhury'
;University of Calcutta
India
;
_audit_update_record             
;
2022-04-01 deposited with the CCDC.	2022-04-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C30 H36 I2 N6 O4 Zn2, C3 H7 N O'
_chemical_formula_sum            'C33 H43 I2 N7 O5 Zn2'
_chemical_formula_weight         1002.28

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      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'I 2/a'
_space_group_name_Hall           '-I 2ya'

_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+1/2, y, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z'
'-x+1/2, -y+1/2, -z+1/2'
'x, -y+1/2, z+1/2'

_cell_length_a                   15.2583(5)
_cell_length_b                   10.8243(3)
_cell_length_c                   23.9765(7)
_cell_angle_alpha                90
_cell_angle_beta                 100.328(2)
_cell_angle_gamma                90
_cell_volume                     3895.8(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    125(2)
_cell_measurement_reflns_used    9241
_cell_measurement_theta_min      2.71
_cell_measurement_theta_max      34.29

_exptl_crystal_description       needle
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.709
_exptl_crystal_F_000             1984
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.13
_exptl_absorpt_coefficient_mu    2.863
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.381
_exptl_absorpt_correction_T_max  0.579
_exptl_absorpt_process_details   SADABS

_exptl_absorpt_special_details   ?

_diffrn_ambient_temperature      125(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            30300
_diffrn_reflns_av_unetI/netI     0.0361
_diffrn_reflns_av_R_equivalents  0.0435
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_theta_min         2.320
_diffrn_reflns_theta_max         34.573
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.870
_diffrn_measured_fraction_theta_full 0.986
_diffrn_reflns_Laue_measured_fraction_max 0.870
_diffrn_reflns_Laue_measured_fraction_full 0.986
_diffrn_reflns_point_group_measured_fraction_max 0.870
_diffrn_reflns_point_group_measured_fraction_full 0.986
_reflns_number_total             7230
_reflns_number_gt                6047
_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       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_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)+(0.0113P)²+11.2090P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7230
_refine_ls_number_parameters     236
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0427
_refine_ls_R_factor_gt           0.0301
_refine_ls_wR_factor_ref         0.0703
_refine_ls_wR_factor_gt          0.0624
_refine_ls_goodness_of_fit_ref   1.096
_refine_ls_restrained_S_all      1.096
_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
Zn1 Zn 0.36109(2) 0.51690(2) 0.35654(2) 0.01808(5) Uani 1 1 d . . . . .
I1 I 0.42783(2) 0.67442(2) 0.29632(2) 0.02262(4) Uani 1 1 d . . . . .
O1 O 0.40515(10) 0.34997(13) 0.35900(7) 0.0214(3) Uani 1 1 d . . . . .
O2 O 0.49153(10) 0.14424(14) 0.35974(7) 0.0242(3) Uani 1 1 d . . . . .
N1 N 0.23248(11) 0.47504(16) 0.33083(7) 0.0192(3) Uani 1 1 d . . . . .
N2 N 0.10207(11) 0.56774(16) 0.46931(7) 0.0195(3) Uani 1 1 d . . . . .
N3 N 0.11238(12) 0.57314(16) 0.56186(7) 0.0204(3) Uani 1 1 d . . . . .
C1 C 0.40117(13) 0.13645(19) 0.34203(9) 0.0188(3) Uani 1 1 d . . . . .
C2 C 0.35483(15) 0.02920(19) 0.32570(9) 0.0236(4) Uani 1 1 d . . . . .
H2 H 0.386006 -0.046871 0.326181 0.028 Uiso 1 1 calc R U . . .
C3 C 0.26157(15) 0.0316(2) 0.30830(9) 0.0249(4) Uani 1 1 d . . . . .
H3 H 0.229895 -0.042736 0.297536 0.030 Uiso 1 1 calc R U . . .
C4 C 0.21703(14) 0.1411(2) 0.30701(9) 0.0221(4) Uani 1 1 d . . . . .
H4 H 0.154282 0.142419 0.294732 0.026 Uiso 1 1 calc R U . . .
C5 C 0.26274(13) 0.25340(19) 0.32368(8) 0.0183(3) Uani 1 1 d . . . . .
C6 C 0.35648(13) 0.25313(18) 0.34216(8) 0.0168(3) Uani 1 1 d . . . . .
C7 C 0.20793(13) 0.3630(2) 0.31847(8) 0.0201(4) Uani 1 1 d . . . . .
H7 H 0.146310 0.351002 0.304202 0.024 Uiso 1 1 calc R U . . .
C8 C 0.54277(16) 0.0343(2) 0.35917(12) 0.0312(5) Uani 1 1 d . . . . .
H8A H 0.605238 0.056600 0.357731 0.037 Uiso 1 1 calc R U . . .
H8B H 0.519149 -0.013871 0.324632 0.037 Uiso 1 1 calc R U . . .
C9 C 0.5406(2) -0.0444(3) 0.41054(15) 0.0452(7) Uani 1 1 d . . . . .
H9A H 0.561409 0.004197 0.444859 0.068 Uiso 1 1 calc R U . . .
H9B H 0.579559 -0.116147 0.409859 0.068 Uiso 1 1 calc R U . . .
H9C H 0.479526 -0.072413 0.410402 0.068 Uiso 1 1 calc R U . . .
C10 C 0.16398(15) 0.5720(2) 0.32185(9) 0.0240(4) Uani 1 1 d . . . . .
H10A H 0.107615 0.537474 0.300725 0.029 Uiso 1 1 calc R U . . .
H10B H 0.183187 0.639482 0.298878 0.029 Uiso 1 1 calc R U . . .
C11 C 0.14844(14) 0.6236(2) 0.37856(9) 0.0223(4) Uani 1 1 d . . . . .
H11A H 0.205167 0.656198 0.400107 0.027 Uiso 1 1 calc R U . . .
H11B H 0.105314 0.692714 0.371746 0.027 Uiso 1 1 calc R U . . .
C12 C 0.11273(15) 0.5239(2) 0.41308(9) 0.0220(4) Uani 1 1 d . . . . .
H12A H 0.054373 0.494987 0.392276 0.026 Uiso 1 1 calc R U . . .
H12B H 0.154098 0.452634 0.417501 0.026 Uiso 1 1 calc R U . . .
C13 C 0.05422(15) 0.6694(2) 0.48099(9) 0.0243(4) Uani 1 1 d . . . . .
H13 H 0.022650 0.726088 0.454486 0.029 Uiso 1 1 calc R U . . .
C14 C 0.06156(16) 0.6718(2) 0.53849(10) 0.0249(4) Uani 1 1 d . . . . .
H14 H 0.035622 0.732173 0.559265 0.030 Uiso 1 1 calc R U . . .
C15 C 0.13522(14) 0.51267(19) 0.51867(9) 0.0205(4) Uani 1 1 d . . . . .
H15 H 0.170486 0.439798 0.522193 0.025 Uiso 1 1 calc R U . . .
C17 C 0.2625(4) -0.0602(2) 0.4698(2) 0.0402(12) Uani 0.5 1 d G . P A -1
H17A H 0.243135 -0.125827 0.493053 0.060 Uiso 0.5 1 calc R U P A -1
H17B H 0.230498 -0.067947 0.430705 0.060 Uiso 0.5 1 calc R U P A -1
H17C H 0.326662 -0.067621 0.470491 0.060 Uiso 0.5 1 calc R U P A -1
C18 C 0.2032(4) 0.0610(3) 0.54274(17) 0.0445(14) Uani 0.5 1 d G . P A -1
H18A H 0.193337 -0.023916 0.554361 0.067 Uiso 0.5 1 calc R U P A -1
H18B H 0.243064 0.103479 0.573378 0.067 Uiso 0.5 1 calc R U P A -1
H18C H 0.146117 0.104733 0.534555 0.067 Uiso 0.5 1 calc R U P A -1
C16 C 0.2631(2) 0.1631(2) 0.46851(12) 0.0284(9) Uani 0.5 1 d G . P A -1
H16 H 0.288967 0.157282 0.435386 0.034 Uiso 0.5 1 calc R U P A -1
N4 N 0.2434(2) 0.05912(19) 0.49231(11) 0.0222(9) Uani 0.5 1 d G . P A -1
O3 O 0.2503(4) 0.26821(19) 0.48643(17) 0.0425(13) Uani 0.5 1 d G U P A -1


_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 O1 1.9251(15) . ?
Zn1 N1 2.0007(18) . ?
Zn1 N3 2.0196(18) 2_556 ?
Zn1 I1 2.5605(3) . ?
O1 C6 1.306(2) . ?
O2 C1 1.371(2) . ?
O2 C8 1.426(3) . ?
N1 C7 1.288(3) . ?
N1 C10 1.470(3) . ?
N2 C15 1.341(3) . ?
N2 C13 1.377(3) . ?
N2 C12 1.466(3) . ?
N3 C15 1.323(3) . ?
N3 C14 1.378(3) . ?
C1 C2 1.379(3) . ?
C1 C6 1.436(3) . ?
C2 C3 1.409(3) . ?
C2 H2 0.9500 . ?
C3 C4 1.364(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.423(3) . ?
C4 H4 0.9500 . ?
C5 C6 1.419(3) . ?
C5 C7 1.444(3) . ?
C7 H7 0.9500 . ?
C8 C9 1.502(4) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 C11 1.527(3) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 C12 1.520(3) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 C14 1.363(3) . ?
C13 H13 0.9500 . ?
C14 H14 0.9500 . ?
C15 H15 0.9500 . ?
C17 N4 1.4494 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 N4 1.4505 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C16 O3 1.2437 . ?
C16 N4 1.3213 . ?
C16 H16 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
O1 Zn1 N1 96.59(7) . . ?
O1 Zn1 N3 104.19(7) . 2_556 ?
N1 Zn1 N3 112.45(7) . 2_556 ?
O1 Zn1 I1 118.06(5) . . ?
N1 Zn1 I1 116.38(5) . . ?
N3 Zn1 I1 108.34(5) 2_556 . ?
C6 O1 Zn1 124.60(13) . . ?
C1 O2 C8 117.94(17) . . ?
C7 N1 C10 117.98(18) . . ?
C7 N1 Zn1 120.85(14) . . ?
C10 N1 Zn1 121.05(14) . . ?
C15 N2 C13 107.81(17) . . ?
C15 N2 C12 125.55(18) . . ?
C13 N2 C12 126.61(18) . . ?
C15 N3 C14 105.85(18) . . ?
C15 N3 Zn1 125.01(14) . 2_556 ?
C14 N3 Zn1 128.88(15) . 2_556 ?
O2 C1 C2 125.16(19) . . ?
O2 C1 C6 113.39(17) . . ?
C2 C1 C6 121.45(19) . . ?
C1 C2 C3 120.5(2) . . ?
C1 C2 H2 119.7 . . ?
C3 C2 H2 119.7 . . ?
C4 C3 C2 119.67(19) . . ?
C4 C3 H3 120.2 . . ?
C2 C3 H3 120.2 . . ?
C3 C4 C5 121.27(19) . . ?
C3 C4 H4 119.4 . . ?
C5 C4 H4 119.4 . . ?
C6 C5 C4 120.12(19) . . ?
C6 C5 C7 124.36(18) . . ?
C4 C5 C7 115.50(18) . . ?
O1 C6 C5 125.46(18) . . ?
O1 C6 C1 117.57(18) . . ?
C5 C6 C1 116.97(18) . . ?
N1 C7 C5 127.85(19) . . ?
N1 C7 H7 116.1 . . ?
C5 C7 H7 116.1 . . ?
O2 C8 C9 111.9(2) . . ?
O2 C8 H8A 109.2 . . ?
C9 C8 H8A 109.2 . . ?
O2 C8 H8B 109.2 . . ?
C9 C8 H8B 109.2 . . ?
H8A C8 H8B 107.9 . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
N1 C10 C11 110.53(17) . . ?
N1 C10 H10A 109.5 . . ?
C11 C10 H10A 109.5 . . ?
N1 C10 H10B 109.5 . . ?
C11 C10 H10B 109.5 . . ?
H10A C10 H10B 108.1 . . ?
C12 C11 C10 110.67(18) . . ?
C12 C11 H11A 109.5 . . ?
C10 C11 H11A 109.5 . . ?
C12 C11 H11B 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 108.1 . . ?
N2 C12 C11 112.36(17) . . ?
N2 C12 H12A 109.1 . . ?
C11 C12 H12A 109.1 . . ?
N2 C12 H12B 109.1 . . ?
C11 C12 H12B 109.1 . . ?
H12A C12 H12B 107.9 . . ?
C14 C13 N2 105.69(18) . . ?
C14 C13 H13 127.2 . . ?
N2 C13 H13 127.2 . . ?
C13 C14 N3 109.54(19) . . ?
C13 C14 H14 125.2 . . ?
N3 C14 H14 125.2 . . ?
N3 C15 N2 111.11(18) . . ?
N3 C15 H15 124.4 . . ?
N2 C15 H15 124.4 . . ?
N4 C17 H17A 109.5 . . ?
N4 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
N4 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
N4 C18 H18A 109.5 . . ?
N4 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
N4 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
O3 C16 N4 124.6 . . ?
O3 C16 H16 117.7 . . ?
N4 C16 H16 117.7 . . ?
C16 N4 C17 121.5 . . ?
C16 N4 C18 120.7 . . ?
C17 N4 C18 117.8 . . ?

_refine_diff_density_max         1.272
_refine_diff_density_min         -0.989
_refine_diff_density_rms         0.115



####################################################################### 
# 
# 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_shelx_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 2114812'
loop_
_audit_author_name
_audit_author_address
'Tania Chowdhury'
;University of Calcutta
India
;
_audit_update_record             
;
2022-04-01 deposited with the CCDC.	2022-04-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C28 H32 I2 N6 O4 Zn2, C3 H7 N O'
_chemical_formula_sum            'C31 H39 I2 N7 O5 Zn2'
_chemical_formula_weight         974.23

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'
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      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'I 2/a'
_space_group_name_Hall           '-I 2ya'

_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+1/2, y, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z'
'-x+1/2, -y+1/2, -z+1/2'
'x, -y+1/2, z+1/2'

_cell_length_a                   15.3913(10)
_cell_length_b                   10.5360(7)
_cell_length_c                   23.7205(16)
_cell_angle_alpha                90
_cell_angle_beta                 98.667(4)
_cell_angle_gamma                90
_cell_volume                     3802.7(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    2842
_cell_measurement_theta_min      2.96
_cell_measurement_theta_max      20.94

_exptl_crystal_description       needle
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.702
_exptl_crystal_F_000             1920
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.12
_exptl_absorpt_coefficient_mu    2.931
_shelx_estimated_absorpt_T_min   0.416
_shelx_estimated_absorpt_T_max   0.615
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.378
_exptl_absorpt_correction_T_max  0.653
_exptl_absorpt_process_details   SADABS

_exptl_absorpt_special_details   ?

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            16959
_diffrn_reflns_av_unetI/netI     0.1750
_diffrn_reflns_av_R_equivalents  0.1455
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         2.351
_diffrn_reflns_theta_max         25.711
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measured_fraction_theta_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_point_group_measured_fraction_full 0.992
_reflns_number_total             3591
_reflns_number_gt                1538
_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       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_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)+(0.0607P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         3591
_refine_ls_number_parameters     227
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.2099
_refine_ls_R_factor_gt           0.0710
_refine_ls_wR_factor_ref         0.1546
_refine_ls_wR_factor_gt          0.1146
_refine_ls_goodness_of_fit_ref   0.982
_refine_ls_restrained_S_all      0.982
_refine_ls_shift/su_max          0.000
_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
Zn1 Zn 0.36922(8) 0.51869(11) 0.35702(5) 0.0505(4) Uani 1 1 d . . . . .
I1 I 0.43970(5) 0.66656(7) 0.29177(3) 0.0615(3) Uani 1 1 d . . . . .
O1 O 0.4075(4) 0.3461(6) 0.3631(3) 0.0535(19) Uani 1 1 d . . . . .
O2 O 0.4872(5) 0.1271(6) 0.3690(3) 0.066(2) Uani 1 1 d . . . . .
N1 N 0.2422(5) 0.4827(8) 0.3329(3) 0.048(2) Uani 1 1 d . . . . .
N2 N 0.1009(5) 0.5840(8) 0.4691(4) 0.045(2) Uani 1 1 d . . . . .
N3 N 0.1067(5) 0.5827(8) 0.5630(4) 0.047(2) Uani 1 1 d . . . . .
C1 C 0.3975(7) 0.1263(10) 0.3484(4) 0.047(3) Uani 1 1 d . . . . .
C2 C 0.3529(9) 0.0169(11) 0.3320(5) 0.062(3) Uani 1 1 d . . . . .
H2 H 0.382213 -0.060459 0.332926 0.074 Uiso 1 1 calc R U . . .
C3 C 0.2623(9) 0.0236(11) 0.3138(5) 0.066(4) Uani 1 1 d . . . . .
H3 H 0.230506 -0.050155 0.303744 0.080 Uiso 1 1 calc R U . . .
C4 C 0.2209(8) 0.1371(11) 0.3108(4) 0.060(3) Uani 1 1 d . . . . .
H4 H 0.160728 0.140575 0.298318 0.072 Uiso 1 1 calc R U . . .
C5 C 0.2677(7) 0.2510(10) 0.3263(4) 0.048(3) Uani 1 1 d . . . . .
C6 C 0.3614(8) 0.2495(9) 0.3462(4) 0.044(3) Uani 1 1 d . . . . .
C7 C 0.2172(7) 0.3676(12) 0.3217(4) 0.054(3) Uani 1 1 d . . . . .
H7 H 0.157487 0.357772 0.308687 0.065 Uiso 1 1 calc R U . . .
C8 C 0.5366(8) 0.0130(10) 0.3647(5) 0.091(4) Uani 1 1 d . . . . .
H8A H 0.518719 -0.050163 0.389767 0.136 Uiso 1 1 calc R U . . .
H8B H 0.598082 0.030439 0.375290 0.136 Uiso 1 1 calc R U . . .
H8C H 0.525958 -0.017642 0.326151 0.136 Uiso 1 1 calc R U . . .
C10 C 0.1766(7) 0.5839(10) 0.3243(4) 0.063(3) Uani 1 1 d . . . . .
H10A H 0.122662 0.550540 0.303052 0.076 Uiso 1 1 calc R U . . .
H10B H 0.197575 0.650915 0.301733 0.076 Uiso 1 1 calc R U . . .
C11 C 0.1576(7) 0.6384(9) 0.3798(5) 0.053(3) Uani 1 1 d . . . . .
H11A H 0.120401 0.712634 0.372161 0.064 Uiso 1 1 calc R U . . .
H11B H 0.212250 0.664984 0.402605 0.064 Uiso 1 1 calc R U . . .
C12 C 0.1127(7) 0.5423(10) 0.4125(5) 0.061(3) Uani 1 1 d . . . . .
H12A H 0.055545 0.522791 0.390933 0.073 Uiso 1 1 calc R U . . .
H12B H 0.146984 0.464754 0.415825 0.073 Uiso 1 1 calc R U . . .
C13 C 0.0551(7) 0.6877(10) 0.4828(5) 0.057(3) Uani 1 1 d . . . . .
H13 H 0.026254 0.747247 0.457788 0.068 Uiso 1 1 calc R U . . .
C14 C 0.0603(7) 0.6862(10) 0.5401(5) 0.057(3) Uani 1 1 d . . . . .
H14 H 0.035754 0.747223 0.561170 0.069 Uiso 1 1 calc R U . . .
C15 C 0.1295(7) 0.5262(11) 0.5186(5) 0.058(3) Uani 1 1 d . . . . .
H15 H 0.162753 0.452122 0.521088 0.070 Uiso 1 1 calc R U . . .
C17 C 0.223(2) -0.0493(16) 0.5225(14) 0.158(18) Uani 0.5 1 d G . P A -1
H17A H 0.256995 -0.117889 0.510204 0.237 Uiso 0.5 1 calc R U P A -1
H17B H 0.224766 -0.054139 0.563077 0.237 Uiso 0.5 1 calc R U P A -1
H17C H 0.163667 -0.055169 0.503890 0.237 Uiso 0.5 1 calc R U P A -1
C18 C 0.3364(17) 0.0666(19) 0.4784(14) 0.168(17) Uani 0.5 1 d G . P A -1
H18A H 0.352381 -0.020081 0.472963 0.252 Uiso 0.5 1 calc R U P A -1
H18B H 0.322217 0.107453 0.442004 0.252 Uiso 0.5 1 calc R U P A -1
H18C H 0.384776 0.109958 0.500621 0.252 Uiso 0.5 1 calc R U P A -1
C16 C 0.226(2) 0.1802(16) 0.5205(15) 0.134(14) Uani 0.5 1 d G . P A -1
H16 H 0.178086 0.178035 0.539853 0.160 Uiso 0.5 1 calc R U P A -1
N4 N 0.2607(14) 0.0706(13) 0.5081(8) 0.086(7) Uani 0.5 1 d G U P A -1
O3 O 0.254(3) 0.2859(13) 0.508(2) 0.156(13) Uani 0.5 1 d G . P A -1


_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 O1 1.910(6) . ?
Zn1 N1 1.988(8) . ?
Zn1 N3 1.994(8) 2_556 ?
Zn1 I1 2.5506(14) . ?
O1 C6 1.271(11) . ?
O2 C1 1.392(12) . ?
O2 C8 1.434(11) . ?
N1 C7 1.289(11) . ?
N1 C10 1.461(12) . ?
N2 C15 1.337(12) . ?
N2 C13 1.365(11) . ?
N2 C12 1.450(11) . ?
N3 C15 1.304(12) . ?
N3 C14 1.370(12) . ?
C1 C2 1.369(13) . ?
C1 C6 1.409(13) . ?
C2 C3 1.397(14) . ?
C2 H2 0.9300 . ?
C3 C4 1.352(14) . ?
C3 H3 0.9300 . ?
C4 C5 1.419(13) . ?
C4 H4 0.9300 . ?
C5 C6 1.449(14) . ?
C5 C7 1.449(14) . ?
C7 H7 0.9300 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C10 C11 1.504(12) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C11 C12 1.506(13) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C13 C14 1.348(13) . ?
C13 H13 0.9300 . ?
C14 H14 0.9300 . ?
C15 H15 0.9300 . ?
C17 N4 1.4493 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 N4 1.4506 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C16 O3 1.2436 . ?
C16 N4 1.3213 . ?
C16 H16 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
O1 Zn1 N1 96.9(3) . . ?
O1 Zn1 N3 103.8(3) . 2_556 ?
N1 Zn1 N3 111.8(3) . 2_556 ?
O1 Zn1 I1 118.2(2) . . ?
N1 Zn1 I1 115.6(2) . . ?
N3 Zn1 I1 109.6(3) 2_556 . ?
C6 O1 Zn1 126.0(7) . . ?
C1 O2 C8 118.6(8) . . ?
C7 N1 C10 118.6(9) . . ?
C7 N1 Zn1 119.3(7) . . ?
C10 N1 Zn1 122.0(7) . . ?
C15 N2 C13 105.6(9) . . ?
C15 N2 C12 127.2(10) . . ?
C13 N2 C12 127.2(9) . . ?
C15 N3 C14 103.3(9) . . ?
C15 N3 Zn1 125.5(8) . 2_556 ?
C14 N3 Zn1 131.1(8) . 2_556 ?
C2 C1 O2 122.2(10) . . ?
C2 C1 C6 125.9(11) . . ?
O2 C1 C6 111.8(9) . . ?
C1 C2 C3 118.7(11) . . ?
C1 C2 H2 120.7 . . ?
C3 C2 H2 120.7 . . ?
C4 C3 C2 120.1(11) . . ?
C4 C3 H3 120.0 . . ?
C2 C3 H3 120.0 . . ?
C3 C4 C5 121.2(11) . . ?
C3 C4 H4 119.4 . . ?
C5 C4 H4 119.4 . . ?
C4 C5 C6 121.1(10) . . ?
C4 C5 C7 116.9(11) . . ?
C6 C5 C7 122.0(10) . . ?
O1 C6 C1 121.8(10) . . ?
O1 C6 C5 125.1(9) . . ?
C1 C6 C5 113.0(10) . . ?
N1 C7 C5 130.0(11) . . ?
N1 C7 H7 115.0 . . ?
C5 C7 H7 115.0 . . ?
O2 C8 H8A 109.5 . . ?
O2 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
O2 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N1 C10 C11 112.2(9) . . ?
N1 C10 H10A 109.2 . . ?
C11 C10 H10A 109.2 . . ?
N1 C10 H10B 109.2 . . ?
C11 C10 H10B 109.2 . . ?
H10A C10 H10B 107.9 . . ?
C10 C11 C12 111.0(9) . . ?
C10 C11 H11A 109.4 . . ?
C12 C11 H11A 109.4 . . ?
C10 C11 H11B 109.4 . . ?
C12 C11 H11B 109.4 . . ?
H11A C11 H11B 108.0 . . ?
N2 C12 C11 113.9(8) . . ?
N2 C12 H12A 108.8 . . ?
C11 C12 H12A 108.8 . . ?
N2 C12 H12B 108.8 . . ?
C11 C12 H12B 108.8 . . ?
H12A C12 H12B 107.7 . . ?
C14 C13 N2 106.0(9) . . ?
C14 C13 H13 127.0 . . ?
N2 C13 H13 127.0 . . ?
C13 C14 N3 111.0(9) . . ?
C13 C14 H14 124.5 . . ?
N3 C14 H14 124.5 . . ?
N3 C15 N2 114.1(10) . . ?
N3 C15 H15 123.0 . . ?
N2 C15 H15 123.0 . . ?
N4 C17 H17A 109.5 . . ?
N4 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
N4 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
N4 C18 H18A 109.5 . . ?
N4 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
N4 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
O3 C16 N4 124.6 . . ?
O3 C16 H16 117.7 . . ?
N4 C16 H16 117.7 . . ?
C16 N4 C17 121.5 . . ?
C16 N4 C18 120.7 . . ?
C17 N4 C18 117.8 . . ?

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
C8 O2 C1 C2 9.5(15) . . . . ?
C8 O2 C1 C6 -169.5(9) . . . . ?
O2 C1 C2 C3 177.7(9) . . . . ?
C6 C1 C2 C3 -3.4(16) . . . . ?
C1 C2 C3 C4 2.3(16) . . . . ?
C2 C3 C4 C5 -0.5(17) . . . . ?
C3 C4 C5 C6 -0.3(16) . . . . ?
C3 C4 C5 C7 -179.8(10) . . . . ?
Zn1 O1 C6 C1 174.8(7) . . . . ?
Zn1 O1 C6 C5 -9.0(14) . . . . ?
C2 C1 C6 O1 179.1(10) . . . . ?
O2 C1 C6 O1 -1.9(13) . . . . ?
C2 C1 C6 C5 2.4(15) . . . . ?
O2 C1 C6 C5 -178.6(8) . . . . ?
C4 C5 C6 O1 -177.0(9) . . . . ?
C7 C5 C6 O1 2.5(15) . . . . ?
C4 C5 C6 C1 -0.5(13) . . . . ?
C7 C5 C6 C1 179.0(9) . . . . ?
C10 N1 C7 C5 179.9(9) . . . . ?
Zn1 N1 C7 C5 3.4(14) . . . . ?
C4 C5 C7 N1 179.8(10) . . . . ?
C6 C5 C7 N1 0.3(16) . . . . ?
C7 N1 C10 C11 109.3(11) . . . . ?
Zn1 N1 C10 C11 -74.3(10) . . . . ?
N1 C10 C11 C12 -67.1(12) . . . . ?
C15 N2 C12 C11 -123.1(11) . . . . ?
C13 N2 C12 C11 59.8(13) . . . . ?
C10 C11 C12 N2 173.8(9) . . . . ?
C15 N2 C13 C14 0.8(11) . . . . ?
C12 N2 C13 C14 178.4(9) . . . . ?
N2 C13 C14 N3 -1.3(12) . . . . ?
C15 N3 C14 C13 1.2(12) . . . . ?
Zn1 N3 C14 C13 -175.1(7) 2_556 . . . ?
C14 N3 C15 N2 -0.7(12) . . . . ?
Zn1 N3 C15 N2 175.9(6) 2_556 . . . ?
C13 N2 C15 N3 -0.1(12) . . . . ?
C12 N2 C15 N3 -177.7(9) . . . . ?
O3 C16 N4 C17 -178.4 . . . . ?
O3 C16 N4 C18 0.4 . . . . ?

_refine_diff_density_max         0.821
_refine_diff_density_min         -0.684
_refine_diff_density_rms         0.146



