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

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

data_1_100K
_database_code_depnum_ccdc_archive 'CCDC 2452216'
loop_
_audit_author_name
_audit_author_address
'Javier Marti-Rujas'
;Politecnico di Milano
Italy
;
_audit_update_record             
;
2025-05-19 deposited with the CCDC.	2025-06-13 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C264 H240 I24 N24 Zn12'
_chemical_formula_weight         7578.83

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'
Zn Zn -1.5491 0.6778 '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'

_space_group_crystal_system      trigonal
_space_group_IT_number           148
_space_group_name_H-M_alt        'R -3 :H'
_space_group_name_Hall           '-R 3'

_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'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'

_cell_length_a                   38.7577(9)
_cell_length_b                   38.7577(9)
_cell_length_c                   16.1610(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     21024.0(11)
_cell_formula_units_Z            3
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    11886
_cell_measurement_theta_min      3.0170
_cell_measurement_theta_max      76.0250


_exptl_crystal_description       block
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.796
_exptl_crystal_F_000             10872
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_absorpt_coefficient_mu    22.265
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.19079
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'PhotonJet (Cu) X-ray Source'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            26613
_diffrn_reflns_av_unetI/netI     0.0728
_diffrn_reflns_av_R_equivalents  0.0726
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_h_max       46
_diffrn_reflns_limit_k_min       -48
_diffrn_reflns_limit_k_max       43
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         3.035
_diffrn_reflns_theta_max         76.504
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.914
_diffrn_measured_fraction_theta_full 0.980
_diffrn_reflns_Laue_measured_fraction_max 0.914
_diffrn_reflns_Laue_measured_fraction_full 0.980
_diffrn_reflns_point_group_measured_fraction_max 0.914
_diffrn_reflns_point_group_measured_fraction_full 0.980
_reflns_number_total             8971
_reflns_number_gt                6896
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_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)+(0.1288P)²+346.7767P] 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         8971
_refine_ls_number_parameters     397
_refine_ls_number_restraints     22
_refine_ls_R_factor_all          0.0919
_refine_ls_R_factor_gt           0.0737
_refine_ls_wR_factor_ref         0.2141
_refine_ls_wR_factor_gt          0.1973
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_restrained_S_all      1.060
_refine_ls_shift/su_max          0.004
_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
I1 I 0.29596(2) 0.26153(2) 0.68672(4) 0.03161(19) Uani 1 1 d . . . . .
I2 I 0.49988(2) 0.57257(2) 1.39798(4) 0.0385(2) Uani 1 1 d . . . . .
I3 I 0.56595(2) 0.68182(2) 1.24079(4) 0.0370(2) Uani 1 1 d . . . . .
I4 I 0.23447(2) 0.27593(2) 0.91069(4) 0.0464(2) Uani 1 1 d . . . . .
Zn5 Zn 0.27547(3) 0.30229(3) 0.77847(6) 0.0202(3) Uani 1 1 d . . . . .
Zn6 Zn 0.50331(4) 0.61601(4) 1.27799(7) 0.0256(3) Uani 1 1 d . . . . .
N4 N 0.5911(2) 0.5799(2) 0.6314(4) 0.0219(16) Uani 1 1 d . . . . .
N3 N 0.3270(2) 0.3543(2) 0.8018(4) 0.0185(15) Uani 1 1 d . . . . .
N2 N 0.4872(2) 0.5827(2) 1.1712(5) 0.0241(16) Uani 1 1 d . . . . .
C17 C 0.3627(3) 0.3625(3) 0.7701(5) 0.0219(18) Uani 1 1 d . . . . .
H17 H 0.364422 0.342895 0.738012 0.026 Uiso 1 1 calc R U . . .
C18 C 0.3965(3) 0.3987(3) 0.7835(5) 0.0195(17) Uani 1 1 d . . . . .
H18 H 0.421029 0.403739 0.760099 0.023 Uiso 1 1 calc R U . . .
C25 C 0.4735(2) 0.5430(3) 1.0228(6) 0.025(2) Uani 1 1 d . . . . .
C13 C 0.3952(3) 0.4279(3) 0.8308(5) 0.0194(17) Uani 1 1 d . . . . .
C9 C 0.4675(3) 0.5217(3) 0.9400(5) 0.0235(19) Uani 1 1 d . . . . .
C29 C 0.4683(3) 0.5429(3) 1.1683(5) 0.0239(19) Uani 1 1 d . . . . .
H29 H 0.459953 0.528452 1.218798 0.029 Uiso 1 1 calc R U . . .
C7 C 0.4309(3) 0.4671(3) 0.8464(5) 0.0220(18) Uani 1 1 d . . . . .
C30 C 0.4605(3) 0.5216(3) 1.0946(5) 0.0242(19) Uani 1 1 d . . . . .
H30 H 0.446568 0.493293 1.094232 0.029 Uiso 1 1 calc R U . . .
N1 N 0.4595(3) 0.6311(3) 1.2880(5) 0.0341(19) Uani 1 1 d . . . . .
C12 C 0.4603(3) 0.4862(3) 0.7858(5) 0.0233(19) Uani 1 1 d . . . . .
H12 H 0.457513 0.473873 0.733543 0.028 Uiso 1 1 calc R U . . .
C14 C 0.3577(3) 0.4188(3) 0.8621(6) 0.0249(19) Uani 1 1 d . . . . .
H14 H 0.354739 0.438115 0.892720 0.030 Uiso 1 1 calc R U . . .
C15 C 0.3257(3) 0.3819(3) 0.8480(6) 0.0241(18) Uani 1 1 d . . . . .
H15 H 0.300958 0.375685 0.872744 0.029 Uiso 1 1 calc R U . . .
C11 C 0.4933(3) 0.5231(3) 0.8016(5) 0.0236(19) Uani 1 1 d . . . . .
C21 C 0.5546(3) 0.5528(3) 0.6058(6) 0.033(2) Uani 1 1 d . . . . .
H21 H 0.550943 0.545419 0.549046 0.039 Uiso 1 1 calc R U . . .
C27 C 0.4985(3) 0.6021(3) 1.0993(6) 0.032(2) Uani 1 1 d . . . . .
H27 H 0.512068 0.630383 1.099940 0.038 Uiso 1 1 calc R U . . .
C10 C 0.4967(3) 0.5411(3) 0.8781(5) 0.025(2) Uani 1 1 d . . . . .
H10 H 0.518860 0.566712 0.888800 0.030 Uiso 1 1 calc R U . . .
C8 C 0.4353(3) 0.4850(3) 0.9234(5) 0.0231(18) Uani 1 1 d . . . . .
H8 H 0.415801 0.471500 0.964997 0.028 Uiso 1 1 calc R U . . .
C23 C 0.5953(3) 0.5875(4) 0.7126(6) 0.045(3) Uani 1 1 d . . . . .
H23 H 0.620987 0.606163 0.732885 0.053 Uiso 1 1 calc R U . . .
C19 C 0.5264(3) 0.5427(3) 0.7404(5) 0.026(2) Uani 1 1 d . . . . .
C26 C 0.4915(3) 0.5831(3) 1.0244(6) 0.034(2) Uani 1 1 d . . . . .
H26 H 0.499261 0.597922 0.974341 0.040 Uiso 1 1 calc R U . . .
C20 C 0.5219(3) 0.5349(3) 0.6578(6) 0.035(2) Uani 1 1 d . . . . .
H20 H 0.496318 0.517083 0.635783 0.042 Uiso 1 1 calc R U . . .
C24 C 0.5647(3) 0.5699(3) 0.7680(6) 0.040(3) Uani 1 1 d . . . . .
H24 H 0.569421 0.576185 0.825172 0.048 Uiso 1 1 calc R U . . .
C31 C 0.3977(3) 0.6494(3) 1.2891(8) 0.038(2) Uani 1 1 d . . . . .
C38 C 0.3648(3) 0.6583(3) 1.2895(8) 0.038(2) Uani 1 1 d . . . . .
C32 C 0.3961(4) 0.6201(4) 1.3389(9) 0.048(3) Uani 1 1 d . . . . .
H32 H 0.373587 0.605120 1.373311 0.057 Uiso 1 1 calc R U . . .
C33 C 0.4276(4) 0.6120(3) 1.3395(9) 0.044(3) Uani 1 1 d . . . . .
H33 H 0.426628 0.592634 1.376899 0.053 Uiso 1 1 calc R U . . .
C37 C 0.3725(3) 0.6976(3) 1.2895(8) 0.040(3) Uani 1 1 d . . . . .
H37 H 0.399351 0.718799 1.289426 0.048 Uiso 1 1 calc R U . . .
C2SB C 0.4661(5) 0.6542(5) 0.9948(10) 0.072(4) Uiso 1 1 d D . . . .
H2SB H 0.464611 0.665830 1.045442 0.087 Uiso 1 1 calc R U . . .
C3SB C 0.5009(5) 0.6723(6) 0.9456(11) 0.092(6) Uiso 1 1 d D . . . .
C4SB C 0.4998(8) 0.6526(8) 0.8694(12) 0.119(8) Uiso 1 1 d D . . . .
H4SB H 0.522981 0.665176 0.835837 0.143 Uiso 1 1 calc R U . . .
C1SB C 0.4337(7) 0.6181(7) 0.9656(14) 0.114(8) Uiso 1 1 d D . . . .
H1SB H 0.409787 0.605371 0.997103 0.137 Uiso 1 1 calc R U . . .
C5SB C 0.4701(9) 0.6192(11) 0.8414(19) 0.166(13) Uiso 1 1 d D . . . .
H5SB H 0.471629 0.607984 0.790118 0.199 Uiso 1 1 calc R U . . .
C2S C 0.3878(8) 0.6165(9) 1.571(2) 0.152(12) Uiso 1 1 d D . . . .
C6S C 0.4264(8) 0.5808(8) 1.581(2) 0.162(13) Uiso 1 1 d D . . . .
H6S H 0.427293 0.556762 1.577400 0.195 Uiso 1 1 calc R U . . .
C4S C 0.4587(10) 0.6519(8) 1.608(2) 0.155(12) Uiso 1 1 d D . . . .
H4S H 0.482053 0.676066 1.622357 0.186 Uiso 1 1 calc R U . . .
C5S C 0.4601(9) 0.6167(8) 1.604(2) 0.148(11) Uiso 1 1 d D . . . .
C3S C 0.4234(9) 0.6522(9) 1.591(2) 0.164(13) Uiso 1 1 d D . . . .
H3S H 0.423337 0.676603 1.592642 0.196 Uiso 1 1 calc R U . . .
C6SB C 0.4360(9) 0.6008(9) 0.891(2) 0.187(16) Uiso 1 1 d D . . . .
C100 C 0.4309(4) 0.6707(4) 1.2379(8) 0.047(3) Uiso 1 1 d . . . . .
H100 H 0.433149 0.691467 1.203051 0.057 Uiso 1 1 calc R U . . .
C101 C 0.4605(4) 0.6603(4) 1.2399(8) 0.046(3) Uiso 1 1 d . . . . .
H101 H 0.483022 0.674754 1.205195 0.055 Uiso 1 1 calc R U . . .
C8SB C 0.5368(11) 0.7083(11) 0.984(2) 0.161(13) Uiso 1 1 d . . . . .
H8S1 H 0.559283 0.718696 0.945443 0.242 Uiso 1 1 calc R U . . .
H8S2 H 0.530094 0.729043 0.995968 0.242 Uiso 1 1 calc R U . . .
H8S3 H 0.544135 0.700238 1.035636 0.242 Uiso 1 1 calc R U . . .
C7S C 0.4991(8) 0.6188(10) 1.621(2) 0.149(12) Uiso 1 1 d D . . . .
H7S1 H 0.495850 0.592079 1.616284 0.224 Uiso 1 1 calc R U . . .
H7S2 H 0.519201 0.636722 1.581604 0.224 Uiso 1 1 calc R U . . .
H7S3 H 0.507794 0.628779 1.677603 0.224 Uiso 1 1 calc R U . . .
C7SB C 0.4017(14) 0.5612(15) 0.860(4) 0.40(5) Uiso 1 1 d D . . . .
H7S4 H 0.379641 0.551150 0.899797 0.595 Uiso 1 1 calc R U . . .
H7S5 H 0.392720 0.565117 0.806253 0.595 Uiso 1 1 calc R U . . .
H7S6 H 0.410863 0.541818 0.854824 0.595 Uiso 1 1 calc R U . . .
C8S C 0.3908(10) 0.5816(9) 1.563(2) 0.184(16) Uiso 1 1 d D . . . .
H8S H 0.368032 0.557697 1.544876 0.221 Uiso 1 1 calc R U . . .
C11S C 0.3502(14) 0.6181(16) 1.552(4) 0.32(4) Uiso 1 1 d D . . . .
H11A H 0.328362 0.591234 1.539519 0.483 Uiso 1 1 calc R U . . .
H11B H 0.343051 0.628483 1.600605 0.483 Uiso 1 1 calc R U . . .
H11C H 0.354793 0.635592 1.504676 0.483 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 Zn5 2.5648(14) . ?
I2 Zn6 2.5275(15) . ?
I3 Zn6 2.5632(15) . ?
I4 Zn5 2.5518(13) . ?
Zn5 N3 2.041(7) . ?
Zn5 N4 2.060(7) 14_456 ?
Zn6 N2 2.056(7) . ?
Zn6 N1 2.060(9) . ?
N4 C23 1.337(13) . ?
N4 C21 1.338(13) . ?
N3 C15 1.327(12) . ?
N3 C17 1.357(12) . ?
N2 C27 1.334(13) . ?
N2 C29 1.339(13) . ?
C17 C18 1.374(13) . ?
C18 C13 1.387(12) . ?
C25 C26 1.346(14) . ?
C25 C30 1.368(14) . ?
C25 C9 1.529(11) . ?
C13 C14 1.407(13) . ?
C13 C7 1.478(12) . ?
C9 C8 1.370(13) . ?
C9 C10 1.412(12) . ?
C29 C30 1.392(12) . ?
C7 C8 1.392(12) . ?
C7 C12 1.402(12) . ?
N1 C101 1.358(16) . ?
N1 C33 1.361(16) . ?
C12 C11 1.383(13) . ?
C14 C15 1.364(13) . ?
C11 C10 1.394(12) . ?
C11 C19 1.494(12) . ?
C21 C20 1.382(14) . ?
C27 C26 1.372(13) . ?
C23 C24 1.365(14) . ?
C19 C20 1.362(12) . ?
C19 C24 1.394(14) . ?
C31 C32 1.368(17) . ?
C31 C100 1.401(18) . ?
C31 C38 1.479(15) . ?
C38 C37 1.398(15) 3_565 ?
C38 C37 1.397(16) . ?
C32 C33 1.403(17) . ?
C2SB C3SB 1.411(16) . ?
C2SB C1SB 1.415(17) . ?
C3SB C4SB 1.439(16) . ?
C3SB C8SB 1.53(4) . ?
C4SB C5SB 1.31(4) . ?
C1SB C6SB 1.403(17) . ?
C5SB C6SB 1.399(17) . ?
C2S C3S 1.418(18) . ?
C2S C8S 1.421(17) . ?
C2S C11S 1.520(19) . ?
C6S C5S 1.402(18) . ?
C6S C8S 1.427(19) . ?
C4S C5S 1.392(18) . ?
C4S C3S 1.401(19) . ?
C5S C7S 1.50(3) . ?
C6SB C7SB 1.528(19) . ?
C100 C101 1.393(19) . ?

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
N3 Zn5 N4 100.9(3) . 14_456 ?
N3 Zn5 I4 110.25(19) . . ?
N4 Zn5 I4 107.8(2) 14_456 . ?
N3 Zn5 I1 105.3(2) . . ?
N4 Zn5 I1 106.1(2) 14_456 . ?
I4 Zn5 I1 124.06(5) . . ?
N2 Zn6 N1 102.1(3) . . ?
N2 Zn6 I2 109.1(2) . . ?
N1 Zn6 I2 110.6(3) . . ?
N2 Zn6 I3 105.5(2) . . ?
N1 Zn6 I3 104.0(3) . . ?
I2 Zn6 I3 123.43(5) . . ?
C23 N4 C21 116.2(8) . . ?
C23 N4 Zn5 119.5(7) . 15_556 ?
C21 N4 Zn5 124.3(6) . 15_556 ?
C15 N3 C17 118.0(8) . . ?
C15 N3 Zn5 119.2(6) . . ?
C17 N3 Zn5 122.7(6) . . ?
C27 N2 C29 117.1(8) . . ?
C27 N2 Zn6 117.8(6) . . ?
C29 N2 Zn6 125.0(6) . . ?
N3 C17 C18 121.3(8) . . ?
C17 C18 C13 121.0(8) . . ?
C26 C25 C30 120.4(8) . . ?
C26 C25 C9 119.4(9) . . ?
C30 C25 C9 120.3(8) . . ?
C18 C13 C14 116.6(8) . . ?
C18 C13 C7 122.4(8) . . ?
C14 C13 C7 120.9(8) . . ?
C8 C9 C10 119.0(8) . . ?
C8 C9 C25 123.2(8) . . ?
C10 C9 C25 117.9(8) . . ?
N2 C29 C30 123.0(9) . . ?
C8 C7 C12 119.7(8) . . ?
C8 C7 C13 118.9(8) . . ?
C12 C7 C13 121.4(7) . . ?
C25 C30 C29 117.4(9) . . ?
C101 N1 C33 116.3(10) . . ?
C101 N1 Zn6 120.5(8) . . ?
C33 N1 Zn6 123.2(8) . . ?
C11 C12 C7 120.4(8) . . ?
C15 C14 C13 119.1(8) . . ?
N3 C15 C14 123.9(9) . . ?
C12 C11 C10 119.2(8) . . ?
C12 C11 C19 121.4(8) . . ?
C10 C11 C19 119.4(8) . . ?
N4 C21 C20 123.3(8) . . ?
N2 C27 C26 123.1(10) . . ?
C11 C10 C9 120.8(8) . . ?
C9 C8 C7 121.0(8) . . ?
N4 C23 C24 123.6(10) . . ?
C20 C19 C24 116.9(9) . . ?
C20 C19 C11 123.6(9) . . ?
C24 C19 C11 119.5(8) . . ?
C25 C26 C27 119.0(10) . . ?
C19 C20 C21 120.0(10) . . ?
C23 C24 C19 119.8(9) . . ?
C32 C31 C100 118.9(11) . . ?
C32 C31 C38 120.4(11) . . ?
C100 C31 C38 120.7(11) . . ?
C37 C38 C37 118.5(11) 3_565 . ?
C37 C38 C31 120.6(10) 3_565 . ?
C37 C38 C31 121.0(10) . . ?
C31 C32 C33 120.5(11) . . ?
N1 C33 C32 121.9(12) . . ?
C38 C37 C38 121.5(11) 2_665 . ?
C3SB C2SB C1SB 117.4(16) . . ?
C2SB C3SB C4SB 116.8(15) . . ?
C2SB C3SB C8SB 115.6(19) . . ?
C4SB C3SB C8SB 127(2) . . ?
C5SB C4SB C3SB 127(2) . . ?
C6SB C1SB C2SB 121.4(18) . . ?
C4SB C5SB C6SB 116(2) . . ?
C3S C2S C8S 116.4(19) . . ?
C3S C2S C11S 119(3) . . ?
C8S C2S C11S 123.9(19) . . ?
C5S C6S C8S 118(3) . . ?
C5S C4S C3S 121(3) . . ?
C4S C5S C6S 121(2) . . ?
C4S C5S C7S 118(2) . . ?
C6S C5S C7S 121(2) . . ?
C4S C3S C2S 121(3) . . ?
C5SB C6SB C1SB 121.4(17) . . ?
C5SB C6SB C7SB 117(2) . . ?
C1SB C6SB C7SB 122(3) . . ?
C101 C100 C31 117.6(12) . . ?
N1 C101 C100 124.8(12) . . ?
C2S C8S C6S 123(3) . . ?

_refine_diff_density_max         3.604
_refine_diff_density_min         -2.661
_refine_diff_density_rms         0.257


# start Validation Reply Form
_vrf_PLAT971_1_100K              
;
PROBLEM: Check Calcd Resid. Dens.  1.01Ang From I3              3.59 eA-3  
RESPONSE: Big crystal and I element suffer from the ripple effect 
of Fourier synthesis. 
;
# end Validation Reply Form

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

data_2_200K
_database_code_depnum_ccdc_archive 'CCDC 2452232'
loop_
_audit_author_name
_audit_author_address
'Javier Marti-Rujas'
;Politecnico di Milano
Italy
;
_audit_update_record             
;
2025-05-19 deposited with the CCDC.	2025-06-13 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C174 H144 I24 N24 O6 Zn12'
_chemical_formula_weight         6497.16

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'
O O 0.0492 0.0322 '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'

_space_group_crystal_system      trigonal
_space_group_IT_number           148
_space_group_name_H-M_alt        'R -3 :H'
_space_group_name_Hall           '-R 3'

_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'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'

_cell_length_a                   38.8170(7)
_cell_length_b                   38.8170(7)
_cell_length_c                   16.0500(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     20943.5(9)
_cell_formula_units_Z            3
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    9964
_cell_measurement_theta_min      3.8060
_cell_measurement_theta_max      73.3890

_exptl_crystal_description       block
_exptl_crystal_colour            colorless"
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.545
_exptl_crystal_F_000             9108
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_exptl_absorpt_coefficient_mu    22.260
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.04300
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      200(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'PhotonJet (Cu) X-ray Source'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            24715
_diffrn_reflns_av_unetI/netI     0.0959
_diffrn_reflns_av_R_equivalents  0.1125
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_h_max       45
_diffrn_reflns_limit_k_min       -48
_diffrn_reflns_limit_k_max       47
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         3.808
_diffrn_reflns_theta_max         76.205
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.942
_diffrn_measured_fraction_theta_full 0.986
_diffrn_reflns_Laue_measured_fraction_max 0.942
_diffrn_reflns_Laue_measured_fraction_full 0.986
_diffrn_reflns_point_group_measured_fraction_max 0.942
_diffrn_reflns_point_group_measured_fraction_full 0.986
_reflns_number_total             9158
_reflns_number_gt                6913
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_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)+(0.2000P)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         9158
_refine_ls_number_parameters     348
_refine_ls_number_restraints     4
_refine_ls_R_factor_all          0.1387
_refine_ls_R_factor_gt           0.1154
_refine_ls_wR_factor_ref         0.3357
_refine_ls_wR_factor_gt          0.3192
_refine_ls_goodness_of_fit_ref   1.276
_refine_ls_restrained_S_all      1.277
_refine_ls_shift/su_max          0.031
_refine_ls_shift/su_mean         0.001

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 0.36944(3) 0.29600(3) 0.14795(5) 0.0446(3) Uani 1 1 d . . . . .
I4 I 0.42237(3) 0.49669(3) 0.89048(6) 0.0559(3) Uani 1 1 d . . . . .
I3 I 0.31458(3) 0.43148(3) 0.73284(7) 0.0550(3) Uani 1 1 d . . . . .
I2 I 0.42831(4) 0.36877(5) -0.07879(6) 0.0722(4) Uani 1 1 d . . . . .
Zn1 Zn 0.38879(4) 0.35670(5) 0.05556(9) 0.0321(4) Uani 1 1 d . . . . .
Zn2 Zn 0.37939(5) 0.49484(5) 0.76851(11) 0.0394(4) Uani 1 1 d . . . . .
N1 N 0.4192(3) 0.4067(3) 0.1284(6) 0.0305(19) Uani 1 1 d . . . . .
N2 N 0.6462(3) 0.6708(3) 0.3023(5) 0.0279(18) Uiso 1 1 d . . . . .
N3 N 0.4134(3) 0.5124(3) 0.6630(6) 0.036(2) Uani 1 1 d . . . . .
C19 C 0.4576(3) 0.4729(4) 0.2348(8) 0.036(3) Uani 1 1 d . . . . .
C25 C 0.4543(3) 0.5271(3) 0.5113(8) 0.035(3) Uani 1 1 d . . . . .
C17 C 0.6378(4) 0.6358(4) 0.2690(8) 0.038(3) Uani 1 1 d . . . . .
H17 H 0.657602 0.633952 0.237920 0.046 Uiso 1 1 calc R U . . .
C20 C 0.4636(4) 0.4769(4) 0.1499(8) 0.041(3) Uani 1 1 d . . . . .
H20 H 0.480117 0.502353 0.126012 0.049 Uiso 1 1 calc R U . . .
C11 C 0.4768(3) 0.5059(4) 0.2958(8) 0.037(3) Uani 1 1 d . . . . .
N4 N 0.3654(4) 0.5395(4) 0.7769(8) 0.050(3) Uani 1 1 d . . . . .
C23 C 0.4132(4) 0.4024(4) 0.2116(8) 0.044(3) Uani 1 1 d . . . . .
H23 H 0.395348 0.376748 0.233201 0.053 Uiso 1 1 calc R U . . .
C9 C 0.4754(4) 0.5328(3) 0.4316(7) 0.034(2) Uani 1 1 d . . . . .
C24 C 0.4316(4) 0.4334(4) 0.2658(8) 0.047(3) Uani 1 1 d . . . . .
H24 H 0.427202 0.428926 0.324029 0.057 Uiso 1 1 calc R U . . .
C12 C 0.5145(3) 0.5396(3) 0.2817(7) 0.030(2) Uani 1 1 d . . . . .
H12 H 0.527542 0.542461 0.229937 0.036 Uiso 1 1 calc R U . . .
C8 C 0.5142(3) 0.5650(4) 0.4176(8) 0.039(3) Uani 1 1 d . . . . .
H8 H 0.527533 0.584260 0.460069 0.047 Uiso 1 1 calc R U . . .
C7 C 0.5327(4) 0.5685(3) 0.3423(7) 0.034(2) Uani 1 1 d . . . . .
C21 C 0.4452(4) 0.4431(4) 0.0993(8) 0.046(3) Uani 1 1 d . . . . .
H21 H 0.451251 0.446078 0.041467 0.055 Uiso 1 1 calc R U . . .
C10 C 0.4574(4) 0.5036(4) 0.3712(8) 0.041(3) Uani 1 1 d . . . . .
H10 H 0.431511 0.481672 0.380901 0.049 Uiso 1 1 calc R U . . .
C15 C 0.6186(3) 0.6731(3) 0.3462(8) 0.039(3) Uani 1 1 d . . . . .
H15 H 0.624328 0.698114 0.368578 0.047 Uiso 1 1 calc R U . . .
C13 C 0.5723(3) 0.6041(3) 0.3273(7) 0.032(2) Uani 1 1 d . . . . .
C14 C 0.5817(4) 0.6403(4) 0.3604(8) 0.040(3) Uani 1 1 d . . . . .
H14 H 0.562778 0.642755 0.393366 0.048 Uiso 1 1 calc R U . . .
C18 C 0.6002(4) 0.6018(3) 0.2793(7) 0.033(2) Uani 1 1 d . . . . .
H18 H 0.594221 0.577429 0.253189 0.039 Uiso 1 1 calc R U . . .
C26 C 0.4144(4) 0.5149(4) 0.5122(9) 0.047(3) Uani 1 1 d . . . . .
H26 H 0.400329 0.512440 0.461969 0.057 Uiso 1 1 calc R U . . .
C29 C 0.4537(4) 0.5271(4) 0.6606(8) 0.041(3) Uani 1 1 d . . . . .
H29 H 0.468008 0.532592 0.711525 0.049 Uiso 1 1 calc R U . . .
C30 C 0.4738(4) 0.5341(4) 0.5878(8) 0.039(3) Uani 1 1 d . . . . .
H30 H 0.501679 0.543867 0.588745 0.047 Uiso 1 1 calc R U . . .
C27 C 0.3950(4) 0.5063(4) 0.5897(9) 0.046(3) Uani 1 1 d . . . . .
H27 H 0.366974 0.495415 0.589991 0.055 Uiso 1 1 calc R U . . .
C33 C 0.3897(4) 0.5737(4) 0.8155(12) 0.058(4) Uani 1 1 d . . . . .
H33 H 0.413208 0.576578 0.840473 0.069 Uiso 1 1 calc R U . . .
C32 C 0.3825(4) 0.6051(5) 0.8210(14) 0.067(5) Uani 1 1 d . . . . .
H32 H 0.400132 0.628195 0.851700 0.081 Uiso 1 1 calc R U . . .
C35 C 0.3333(5) 0.5366(5) 0.7386(12) 0.063(4) Uani 1 1 d . . . . .
H35 H 0.315357 0.512360 0.711482 0.075 Uiso 1 1 calc R U . . .
C38 C 0.3411(4) 0.6358(4) 0.7819(10) 0.049(3) Uani 1 1 d . . . . .
C37 C 0.3022(4) 0.6275(4) 0.7831(10) 0.049(3) Uani 1 1 d . . . . .
H37 H 0.280870 0.600814 0.784834 0.058 Uiso 1 1 calc R U . . .
C31 C 0.3496(4) 0.6028(4) 0.7819(11) 0.051(4) Uani 1 1 d . . . . .
C36 C 0.3256(5) 0.5672(5) 0.7373(12) 0.061(4) Uani 1 1 d . . . . .
H36 H 0.303728 0.564542 0.705857 0.074 Uiso 1 1 calc R U . . .
O1 O 0.5039(11) 0.6216(11) 0.846(2) 0.192(12) Uiso 1 1 d D . . . .
H1 H 0.492838 0.606763 0.805155 0.289 Uiso 1 1 calc DR U . . .
C1S C 0.4853(13) 0.6461(12) 0.863(2) 0.155(13) Uiso 1 1 d D . . . .
H1SA H 0.480818 0.655930 0.809788 0.233 Uiso 1 1 calc DR U . . .
H1SB H 0.502863 0.668764 0.898053 0.233 Uiso 1 1 calc R U . . .
H1SC H 0.459758 0.629956 0.891035 0.233 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 2.5583(19) . ?
I4 Zn2 2.550(2) . ?
I3 Zn2 2.553(2) . ?
I2 Zn1 2.5502(18) . ?
Zn1 N1 2.057(9) . ?
Zn1 N2 2.054(9) 14_455 ?
Zn2 N3 2.043(9) . ?
Zn2 N4 2.062(13) . ?
N1 C23 1.352(17) . ?
N1 C21 1.346(17) . ?
N2 C17 1.339(16) . ?
N2 C15 1.324(14) . ?
N3 C27 1.333(18) . ?
N3 C29 1.375(15) . ?
C19 C20 1.378(18) . ?
C19 C24 1.439(17) . ?
C19 C11 1.483(17) . ?
C25 C26 1.376(17) . ?
C25 C30 1.396(19) . ?
C25 C9 1.477(16) . ?
C17 C18 1.405(16) . ?
C20 C21 1.396(19) . ?
C11 C10 1.405(18) . ?
C11 C12 1.409(15) . ?
N4 C33 1.34(2) . ?
N4 C35 1.34(2) . ?
C23 C24 1.361(18) . ?
C9 C10 1.386(17) . ?
C9 C8 1.414(15) . ?
C12 C7 1.382(16) . ?
C8 C7 1.377(17) . ?
C7 C13 1.486(15) . ?
C15 C14 1.379(16) . ?
C13 C14 1.369(17) . ?
C13 C18 1.369(17) . ?
C26 C27 1.41(2) . ?
C29 C30 1.355(18) . ?
C33 C32 1.383(19) . ?
C32 C31 1.39(2) . ?
C35 C36 1.36(2) . ?
C38 C37 1.376(18) . ?
C38 C37 1.386(18) 2_665 ?
C38 C31 1.476(17) . ?
C31 C36 1.41(2) . ?
O1 C1S 1.480(18) . ?

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 N2 101.1(4) . 14_455 ?
N1 Zn1 I2 107.4(3) . . ?
N2 Zn1 I2 109.6(2) 14_455 . ?
N1 Zn1 I1 107.8(3) . . ?
N2 Zn1 I1 106.9(3) 14_455 . ?
I2 Zn1 I1 122.13(7) . . ?
N3 Zn2 N4 99.8(5) . . ?
N3 Zn2 I4 108.9(3) . . ?
N4 Zn2 I4 111.7(4) . . ?
N3 Zn2 I3 107.2(3) . . ?
N4 Zn2 I3 106.1(4) . . ?
I4 Zn2 I3 121.00(7) . . ?
C23 N1 C21 117.6(10) . . ?
C23 N1 Zn1 117.6(8) . . ?
C21 N1 Zn1 124.7(8) . . ?
C17 N2 C15 119.0(10) . . ?
C17 N2 Zn1 121.9(8) . 15 ?
C15 N2 Zn1 118.8(8) . 15 ?
C27 N3 C29 116.5(10) . . ?
C27 N3 Zn2 118.3(8) . . ?
C29 N3 Zn2 125.0(9) . . ?
C20 C19 C24 116.8(11) . . ?
C20 C19 C11 124.9(11) . . ?
C24 C19 C11 118.3(11) . . ?
C26 C25 C30 117.9(11) . . ?
C26 C25 C9 120.4(12) . . ?
C30 C25 C9 121.7(11) . . ?
N2 C17 C18 121.4(11) . . ?
C19 C20 C21 119.4(12) . . ?
C10 C11 C12 118.2(11) . . ?
C10 C11 C19 119.4(11) . . ?
C12 C11 C19 122.4(11) . . ?
C33 N4 C35 117.4(13) . . ?
C33 N4 Zn2 120.9(10) . . ?
C35 N4 Zn2 121.5(10) . . ?
N1 C23 C24 122.8(12) . . ?
C10 C9 C8 119.5(11) . . ?
C10 C9 C25 118.0(10) . . ?
C8 C9 C25 122.4(11) . . ?
C23 C24 C19 119.9(12) . . ?
C7 C12 C11 120.8(10) . . ?
C7 C8 C9 119.8(12) . . ?
C8 C7 C12 120.6(11) . . ?
C8 C7 C13 118.6(10) . . ?
C12 C7 C13 120.8(10) . . ?
N1 C21 C20 123.2(12) . . ?
C9 C10 C11 121.0(11) . . ?
N2 C15 C14 121.7(11) . . ?
C14 C13 C18 118.1(10) . . ?
C14 C13 C7 120.9(11) . . ?
C18 C13 C7 121.0(10) . . ?
C13 C14 C15 120.5(11) . . ?
C13 C18 C17 119.2(11) . . ?
C25 C26 C27 117.8(14) . . ?
N3 C29 C30 122.0(12) . . ?
C29 C30 C25 121.1(12) . . ?
N3 C27 C26 124.4(13) . . ?
N4 C33 C32 123.6(14) . . ?
C33 C32 C31 120.1(14) . . ?
N4 C35 C36 122.2(15) . . ?
C37 C38 C37 121.3(13) . 2_665 ?
C37 C38 C31 119.5(12) . . ?
C37 C38 C31 119.1(12) 2_665 . ?
C38 C37 C38 118.6(13) . 3_565 ?
C32 C31 C36 115.1(13) . . ?
C32 C31 C38 123.0(13) . . ?
C36 C31 C38 121.8(13) . . ?
C35 C36 C31 121.5(15) . . ?

_refine_diff_density_max         3.704
_refine_diff_density_min         -2.771
_refine_diff_density_rms         0.348



# start Validation Reply Form
_vrf_PLAT602_2_200K              
;
PROBLEM: Solvent Accessible VOID(S) in the Unit Cell ....          ! Check 
RESPONSE: Disordered solvent makes large voids.
;
_vrf_PLAT971_2_200K              
;
PROBLEM: Check Calcd Resid. Dens.  0.83Ang From I1              3.86 eA-3  
RESPONSE: Large single crystal.
;
# end Validation Reply Form
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1_200K
_database_code_depnum_ccdc_archive 'CCDC 2452221'
loop_
_audit_author_name
_audit_author_address
'Javier Marti-Rujas'
;Politecnico di Milano
Italy
;
_audit_update_record             
;
2025-05-19 deposited with the CCDC.	2025-06-13 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C264 H240 I24 N24 Zn12'
_chemical_formula_weight         7578.83

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'
Zn Zn -1.5491 0.6778 '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'

_space_group_crystal_system      trigonal
_space_group_IT_number           148
_space_group_name_H-M_alt        'R -3 :H'
_space_group_name_Hall           '-R 3'

_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'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'

_cell_length_a                   38.9215(14)
_cell_length_b                   38.9215(14)
_cell_length_c                   16.2503(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     21319.2(17)
_cell_formula_units_Z            3
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    8432
_cell_measurement_theta_min      3.7730
_cell_measurement_theta_max      75.9860


_exptl_crystal_description       block
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.771
_exptl_crystal_F_000             10872
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_absorpt_coefficient_mu    21.957
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.25255
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      200(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'PhotonJet (Cu) X-ray Source'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            24295
_diffrn_reflns_av_unetI/netI     0.0885
_diffrn_reflns_av_R_equivalents  0.0813
_diffrn_reflns_limit_h_min       -44
_diffrn_reflns_limit_h_max       45
_diffrn_reflns_limit_k_min       -45
_diffrn_reflns_limit_k_max       47
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         3.779
_diffrn_reflns_theta_max         77.156
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.907
_diffrn_measured_fraction_theta_full 0.971
_diffrn_reflns_Laue_measured_fraction_max 0.907
_diffrn_reflns_Laue_measured_fraction_full 0.971
_diffrn_reflns_point_group_measured_fraction_max 0.907
_diffrn_reflns_point_group_measured_fraction_full 0.971
_reflns_number_total             9129
_reflns_number_gt                6324
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_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)+(0.1280P)²+178.3851P] 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         9129
_refine_ls_number_parameters     391
_refine_ls_number_restraints     32
_refine_ls_R_factor_all          0.1051
_refine_ls_R_factor_gt           0.0763
_refine_ls_wR_factor_ref         0.2330
_refine_ls_wR_factor_gt          0.2054
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_restrained_S_all      1.050
_refine_ls_shift/su_max          0.081
_refine_ls_shift/su_mean         0.002

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 0.26374(2) 0.96678(2) 0.81239(4) 0.0564(2) Uani 1 1 d . . . . .
I2 I 0.40727(3) 1.16730(3) 1.56413(5) 0.0685(3) Uani 1 1 d . . . . .
I3 I 0.27793(3) 1.04237(3) 0.59115(4) 0.0706(3) Uani 1 1 d . . . . .
I4 I 0.45044(3) 1.10220(3) 1.40905(5) 0.0675(3) Uani 1 1 d . . . . .
Zn5 Zn 0.30465(4) 1.02807(4) 0.72182(7) 0.0381(3) Uani 1 1 d . . . . .
Zn6 Zn 0.44663(4) 1.16442(4) 1.44401(8) 0.0465(3) Uani 1 1 d . . . . .
N3 N 0.3242(2) 1.0764(2) 0.7983(4) 0.0402(18) Uani 1 1 d . . . . .
N4 N 0.3564(2) 1.0282(2) 0.6980(4) 0.0360(16) Uani 1 1 d . . . . .
N1 N 0.4281(2) 1.1793(2) 1.3376(4) 0.0398(17) Uani 1 1 d . . . . .
C9 C 0.4676(3) 1.0357(3) 0.6520(5) 0.0351(19) Uani 1 1 d . . . . .
C13 C 0.4016(3) 1.1926(2) 1.1915(6) 0.040(2) Uani 1 1 d . . . . .
C25 C 0.4290(3) 1.0329(3) 0.6685(5) 0.038(2) Uani 1 1 d . . . . .
C19 C 0.3501(3) 1.1400(3) 0.9091(5) 0.040(2) Uani 1 1 d . . . . .
C29 C 0.3642(3) 1.0009(3) 0.7290(5) 0.041(2) Uani 1 1 d . . . . .
H29 H 0.344588 0.980051 0.761677 0.049 Uiso 1 1 calc R U . . .
C10 C 0.3587(3) 1.2055(3) 0.9539(5) 0.040(2) Uani 1 1 d . . . . .
H10 H 0.349099 1.208223 0.902039 0.048 Uiso 1 1 calc R U . . .
C12 C 0.3762(3) 1.1686(3) 1.0477(6) 0.045(2) Uani 1 1 d . . . . .
H12 H 0.378216 1.145785 1.059470 0.054 Uiso 1 1 calc R U . . .
C8 C 0.4856(3) 1.0494(3) 0.5754(5) 0.038(2) Uani 1 1 d . . . . .
H8 H 0.472419 1.055839 0.534126 0.046 Uiso 1 1 calc R U . . .
C7 C 0.3868(3) 1.1980(3) 1.1075(5) 0.038(2) Uani 1 1 d . . . . .
C30 C 0.3996(3) 1.0020(3) 0.7152(5) 0.0378(19) Uani 1 1 d . . . . .
H30 H 0.404081 0.981961 0.737235 0.045 Uiso 1 1 calc R U . . .
C11 C 0.3626(3) 1.1727(3) 0.9699(5) 0.039(2) Uani 1 1 d . . . . .
C18 C 0.3955(3) 1.2066(3) 1.2610(6) 0.046(2) Uani 1 1 d . . . . .
H18 H 0.382240 1.221499 1.260679 0.055 Uiso 1 1 calc R U . . .
N2 N 0.5059(3) 1.2093(3) 1.4529(6) 0.059(2) Uani 1 1 d . . . . .
C27 C 0.3841(3) 1.0573(3) 0.6529(6) 0.046(2) Uani 1 1 d . . . . .
H27 H 0.378441 1.076367 0.630065 0.055 Uiso 1 1 calc R U . . .
C26 C 0.4203(3) 1.0612(3) 0.6379(6) 0.045(2) Uani 1 1 d . . . . .
H26 H 0.439496 1.083001 0.606727 0.054 Uiso 1 1 calc R U . . .
C17 C 0.4089(3) 1.1989(3) 1.3351(6) 0.047(2) Uani 1 1 d . . . . .
H17 H 0.403872 1.208235 1.385095 0.057 Uiso 1 1 calc R U . . .
C15 C 0.4349(4) 1.1668(4) 1.2662(6) 0.052(3) Uani 1 1 d . . . . .
H15 H 0.448532 1.152266 1.267394 0.062 Uiso 1 1 calc R U . . .
C21 C 0.3315(4) 1.1122(4) 0.7747(6) 0.060(3) Uani 1 1 d . . . . .
H21 H 0.327040 1.115783 0.718645 0.072 Uiso 1 1 calc R U . . .
C20 C 0.3452(4) 1.1447(4) 0.8270(6) 0.060(3) Uani 1 1 d . . . . .
H20 H 0.351119 1.169919 0.806199 0.072 Uiso 1 1 calc R U . . .
C14 C 0.4236(4) 1.1737(4) 1.1926(7) 0.057(3) Uani 1 1 d . . . . .
H14 H 0.430559 1.165791 1.142930 0.068 Uiso 1 1 calc R U . . .
C23 C 0.3288(6) 1.0726(4) 0.8774(8) 0.096(6) Uani 1 1 d . . . . .
H23 H 0.324262 1.047561 0.896286 0.115 Uiso 1 1 calc R U . . .
C38 C 0.6272(3) 1.3024(3) 1.4549(8) 0.059(3) Uani 1 1 d . . . . .
C31 C 0.5849(3) 1.2701(4) 1.4537(8) 0.060(3) Uani 1 1 d . . . . .
C37 C 0.6358(4) 1.3419(4) 1.4567(9) 0.063(3) Uani 1 1 d . . . . .
H37 H 0.614852 1.347757 1.459113 0.075 Uiso 1 1 calc R U . . .
C24 C 0.3396(5) 1.1019(4) 0.9339(7) 0.077(5) Uani 1 1 d . . . . .
H24 H 0.340037 1.096267 0.990677 0.093 Uiso 1 1 calc R U . . .
C33 C 0.5336(4) 1.2069(4) 1.4052(9) 0.069(3) Uani 1 1 d . . . . .
H33 H 0.525786 1.184151 1.371807 0.082 Uiso 1 1 calc R U . . .
C32 C 0.5726(4) 1.2371(4) 1.4047(9) 0.067(3) Uani 1 1 d . . . . .
H32 H 0.591182 1.235114 1.370147 0.080 Uiso 1 1 calc R U . . .
C35 C 0.5182(4) 1.2402(4) 1.5005(10) 0.075(4) Uani 1 1 d . . . . .
H35 H 0.499343 1.241706 1.535209 0.090 Uiso 1 1 calc R U . . .
C36 C 0.5577(4) 1.2715(4) 1.5034(11) 0.079(4) Uani 1 1 d . . . . .
H36 H 0.565125 1.293318 1.539534 0.095 Uiso 1 1 calc R U . . .
C4C C 0.6553(12) 0.1862(9) 0.501(2) 0.200 Uiso 1 1 d D U . . .
H4C H 0.667330 0.198133 0.450328 0.240 Uiso 1 1 calc R U . . .
C7C C 0.6519(9) 0.1506(9) 0.627(2) 0.200 Uiso 1 1 d D U . . .
H7C H 0.662042 0.138240 0.662581 0.240 Uiso 1 1 calc R U . . .
C8C C 0.6166(9) 0.1501(8) 0.6476(19) 0.200 Uiso 1 1 d D U . . .
H8C H 0.603588 0.138370 0.697930 0.240 Uiso 1 1 calc R U . . .
C6C C 0.7083(10) 0.1703(10) 0.520(2) 0.200 Uiso 1 1 d D U . . .
H6C1 H 0.716303 0.185558 0.468833 0.300 Uiso 1 1 calc R U . . .
H6C2 H 0.730040 0.182582 0.560104 0.300 Uiso 1 1 calc R U . . .
H6C3 H 0.702288 0.143038 0.509063 0.300 Uiso 1 1 calc R U . . .
C5C C 0.6722(10) 0.1696(9) 0.554(2) 0.200 Uiso 1 1 d D U . . .
C3C C 0.6217(9) 0.1840(9) 0.5263(17) 0.200 Uiso 1 1 d D U . . .
H3C H 0.611352 0.196299 0.491470 0.240 Uiso 1 1 calc R U . . .
C2C C 0.6002(8) 0.1665(8) 0.5958(17) 0.200 Uiso 1 1 d D U . . .
C1C C 0.5627(8) 0.1661(10) 0.616(2) 0.200 Uiso 1 1 d D U . . .
H1C1 H 0.552033 0.152138 0.668056 0.300 Uiso 1 1 calc R U . . .
H1C2 H 0.567996 0.193472 0.620930 0.300 Uiso 1 1 calc R U . . .
H1C3 H 0.543247 0.152578 0.571971 0.300 Uiso 1 1 calc R U . . .
C1A C 0.6179(10) 0.1197(9) 0.880(2) 0.200 Uiso 1 1 d D U . . .
H1A1 H 0.591213 0.096362 0.882011 0.300 Uiso 1 1 calc R U . . .
H1A2 H 0.629467 0.121714 0.825621 0.300 Uiso 1 1 calc R U . . .
H1A3 H 0.634579 0.117198 0.922052 0.300 Uiso 1 1 calc R U . . .
C3A C 0.6493(11) 0.1936(8) 0.8974(16) 0.200 Uiso 1 1 d D U . . .
H3A H 0.673952 0.194845 0.886717 0.240 Uiso 1 1 calc R U . . .
C4A C 0.6503(11) 0.2301(10) 0.9130(17) 0.200 Uiso 1 1 d D U . . .
H4A H 0.674572 0.254648 0.913447 0.240 Uiso 1 1 calc R U . . .
C8A C 0.6126(10) 0.2650(8) 0.947(2) 0.200 Uiso 1 1 d D U . . .
H8A1 H 0.584938 0.258185 0.955020 0.300 Uiso 1 1 calc R U . . .
H8A2 H 0.627858 0.277292 0.996743 0.300 Uiso 1 1 calc R U . . .
H8A3 H 0.623916 0.283719 0.900686 0.300 Uiso 1 1 calc R U . . .
C7A C 0.5789(10) 0.1537(10) 0.913(2) 0.200 Uiso 1 1 d D U . . .
H7A H 0.554516 0.129284 0.911075 0.240 Uiso 1 1 calc R U . . .
C6A C 0.5804(11) 0.1903(8) 0.933(2) 0.200 Uiso 1 1 d D U . . .
H6A H 0.556546 0.188808 0.952080 0.240 Uiso 1 1 calc R U . . .
C5A C 0.6142(9) 0.2283(9) 0.928(2) 0.200 Uiso 1 1 d D U . . .
C2A C 0.6153(9) 0.1561(9) 0.897(2) 0.200 Uiso 1 1 d D U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
I1 Zn5 2.5680(15) . ?
I2 Zn6 2.5182(17) . ?
I3 Zn5 2.5455(13) . ?
I4 Zn6 2.5630(17) . ?
Zn5 N4 2.047(7) . ?
Zn5 N3 2.057(7) . ?
Zn6 N1 2.065(7) . ?
Zn6 N2 2.089(10) . ?
N3 C23 1.318(14) . ?
N3 C21 1.332(14) . ?
N4 C27 1.327(13) . ?
N4 C29 1.342(12) . ?
N1 C17 1.309(14) . ?
N1 C15 1.334(14) . ?
C9 C8 1.397(12) . ?
C9 C10 1.406(12) 18_656 ?
C9 C25 1.474(12) . ?
C13 C18 1.327(14) . ?
C13 C14 1.379(15) . ?
C13 C7 1.536(12) . ?
C25 C26 1.396(13) . ?
C25 C30 1.398(13) . ?
C19 C20 1.373(13) . ?
C19 C24 1.389(15) . ?
C19 C11 1.488(12) . ?
C29 C30 1.376(13) . ?
C10 C11 1.381(13) . ?
C12 C7 1.395(12) . ?
C12 C11 1.411(13) . ?
C8 C7 1.378(13) 18_656 ?
C18 C17 1.402(13) . ?
N2 C35 1.304(17) . ?
N2 C33 1.367(18) . ?
C27 C26 1.361(14) . ?
C15 C14 1.348(14) . ?
C21 C20 1.390(15) . ?
C23 C24 1.356(16) . ?
C38 C37 1.399(17) 2_775 ?
C38 C37 1.402(17) . ?
C38 C31 1.489(16) . ?
C31 C36 1.35(2) . ?
C31 C32 1.378(19) . ?
C33 C32 1.379(19) . ?
C35 C36 1.41(2) . ?
C4C C3C 1.33(5) . ?
C4C C5C 1.419(19) . ?
C7C C8C 1.405(19) . ?
C7C C5C 1.414(19) . ?
C8C C2C 1.387(17) . ?
C6C C5C 1.503(19) . ?
C3C C2C 1.368(17) . ?
C2C C1C 1.491(17) . ?
C1A C2A 1.490(18) . ?
C3A C2A 1.397(18) . ?
C3A C4A 1.426(18) . ?
C4A C5A 1.393(18) . ?
C8A C5A 1.495(18) . ?
C7A C2A 1.402(18) . ?
C7A C6A 1.434(18) . ?
C6A C5A 1.406(18) . ?

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
N4 Zn5 N3 101.4(3) . . ?
N4 Zn5 I3 110.5(2) . . ?
N3 Zn5 I3 108.0(2) . . ?
N4 Zn5 I1 105.3(2) . . ?
N3 Zn5 I1 106.1(2) . . ?
I3 Zn5 I1 123.35(6) . . ?
N1 Zn6 N2 102.6(4) . . ?
N1 Zn6 I2 109.3(3) . . ?
N2 Zn6 I2 110.6(3) . . ?
N1 Zn6 I4 105.8(2) . . ?
N2 Zn6 I4 104.1(3) . . ?
I2 Zn6 I4 122.53(6) . . ?
C23 N3 C21 115.4(9) . . ?
C23 N3 Zn5 119.7(8) . . ?
C21 N3 Zn5 124.8(6) . . ?
C27 N4 C29 118.2(8) . . ?
C27 N4 Zn5 119.1(6) . . ?
C29 N4 Zn5 122.6(6) . . ?
C17 N1 C15 117.4(8) . . ?
C17 N1 Zn6 124.8(6) . . ?
C15 N1 Zn6 117.7(7) . . ?
C8 C9 C10 120.0(8) . 18_656 ?
C8 C9 C25 119.2(8) . . ?
C10 C9 C25 120.8(7) 18_656 . ?
C18 C13 C14 119.7(9) . . ?
C18 C13 C7 123.0(9) . . ?
C14 C13 C7 117.3(9) . . ?
C26 C25 C30 117.0(8) . . ?
C26 C25 C9 121.1(8) . . ?
C30 C25 C9 121.9(8) . . ?
C20 C19 C24 116.0(9) . . ?
C20 C19 C11 122.6(9) . . ?
C24 C19 C11 121.2(8) . . ?
N4 C29 C30 122.3(9) . . ?
C11 C10 C9 119.8(8) . 17_456 ?
C7 C12 C11 120.4(8) . . ?
C7 C8 C9 120.4(8) 18_656 . ?
C8 C7 C12 119.7(8) 17_456 . ?
C8 C7 C13 121.2(7) 17_456 . ?
C12 C7 C13 119.0(8) . . ?
C29 C30 C25 119.5(9) . . ?
C10 C11 C12 119.6(8) . . ?
C10 C11 C19 121.7(8) . . ?
C12 C11 C19 118.6(8) . . ?
C13 C18 C17 118.7(10) . . ?
C35 N2 C33 117.4(11) . . ?
C35 N2 Zn6 123.7(9) . . ?
C33 N2 Zn6 118.8(8) . . ?
N4 C27 C26 123.3(9) . . ?
C27 C26 C25 119.7(9) . . ?
N1 C17 C18 122.2(9) . . ?
N1 C15 C14 123.8(11) . . ?
N3 C21 C20 124.0(9) . . ?
C19 C20 C21 119.3(11) . . ?
C15 C14 C13 117.9(11) . . ?
N3 C23 C24 124.6(12) . . ?
C37 C38 C37 119.8(12) 2_775 . ?
C37 C38 C31 121.2(11) 2_775 . ?
C37 C38 C31 118.9(11) . . ?
C36 C31 C32 117.8(12) . . ?
C36 C31 C38 121.0(12) . . ?
C32 C31 C38 121.1(12) . . ?
C38 C37 C38 120.1(11) 3_575 . ?
C23 C24 C19 120.3(11) . . ?
N2 C33 C32 121.0(13) . . ?
C31 C32 C33 120.9(13) . . ?
N2 C35 C36 123.9(13) . . ?
C31 C36 C35 118.9(14) . . ?
C3C C4C C5C 117(4) . . ?
C8C C7C C5C 119(3) . . ?
C7C C8C C2C 122(3) . . ?
C7C C5C C6C 126(3) . . ?
C7C C5C C4C 119(4) . . ?
C6C C5C C4C 114(3) . . ?
C2C C3C C4C 128(3) . . ?
C3C C2C C8C 115.1(16) . . ?
C3C C2C C1C 122.5(17) . . ?
C8C C2C C1C 122.4(17) . . ?
C2A C3A C4A 126(3) . . ?
C5A C4A C3A 117(3) . . ?
C2A C7A C6A 116(3) . . ?
C5A C6A C7A 126(3) . . ?
C4A C5A C6A 117(3) . . ?
C4A C5A C8A 121(2) . . ?
C6A C5A C8A 122(2) . . ?
C3A C2A C7A 118(3) . . ?
C3A C2A C1A 121(2) . . ?
C7A C2A C1A 121(2) . . ?

_refine_diff_density_max         2.595
_refine_diff_density_min         -1.905
_refine_diff_density_rms         0.208



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

data_1_150K
_database_code_depnum_ccdc_archive 'CCDC 2452217'
loop_
_audit_author_name
_audit_author_address
'Javier Marti-Rujas'
;Politecnico di Milano
Italy
;
_audit_update_record             
;
2025-05-19 deposited with the CCDC.	2025-06-13 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C264 H240 I24 N24 Zn12'
_chemical_formula_weight         7578.83

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'
Zn Zn -1.5491 0.6778 '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'

_space_group_crystal_system      trigonal
_space_group_IT_number           148
_space_group_name_H-M_alt        'R -3 :H'
_space_group_name_Hall           '-R 3'

_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'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'

_cell_length_a                   38.8366(13)
_cell_length_b                   38.8366(13)
_cell_length_c                   16.2247(10)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     21192.9(19)
_cell_formula_units_Z            3
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9649
_cell_measurement_theta_min      3.0330
_cell_measurement_theta_max      75.4040


_exptl_crystal_description       block
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.781
_exptl_crystal_F_000             10872
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_absorpt_coefficient_mu    22.087
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.25159
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'PhotonJet (Cu) X-ray Source'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            23947
_diffrn_reflns_av_unetI/netI     0.0775
_diffrn_reflns_av_R_equivalents  0.0715
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_h_max       47
_diffrn_reflns_limit_k_min       -47
_diffrn_reflns_limit_k_max       47
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_theta_min         3.024
_diffrn_reflns_theta_max         76.638
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.911
_diffrn_measured_fraction_theta_full 0.973
_diffrn_reflns_Laue_measured_fraction_max 0.911
_diffrn_reflns_Laue_measured_fraction_full 0.973
_diffrn_reflns_point_group_measured_fraction_max 0.911
_diffrn_reflns_point_group_measured_fraction_full 0.973
_reflns_number_total             9043
_reflns_number_gt                6591
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_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)+(0.1054P)²+384.8311P] 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         9043
_refine_ls_number_parameters     407
_refine_ls_number_restraints     14
_refine_ls_R_factor_all          0.0938
_refine_ls_R_factor_gt           0.0690
_refine_ls_wR_factor_ref         0.2099
_refine_ls_wR_factor_gt          0.1862
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_restrained_S_all      1.052
_refine_ls_shift/su_max          0.008
_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
I1 I 0.70044(2) 0.07086(2) 0.14609(4) 0.0483(2) Uani 1 1 d . . . . .
I2 I 0.55017(2) -0.34840(2) -0.40814(5) 0.0567(2) Uani 1 1 d . . . . .
I3 I 0.59335(3) -0.23970(3) -0.56457(4) 0.0579(2) Uani 1 1 d . . . . .
I4 I 0.62474(3) 0.05654(2) -0.07657(4) 0.0624(3) Uani 1 1 d . . . . .
Zn5 Zn 0.63919(4) 0.02999(3) 0.05481(6) 0.0336(3) Uani 1 1 d . . . . .
Zn6 Zn 0.55368(4) -0.28248(4) -0.44442(7) 0.0400(3) Uani 1 1 d . . . . .
C19 C 0.6342(3) -0.0946(3) 0.0022(5) 0.0310(18) Uani 1 1 d . . . . .
N1 N 0.5902(2) 0.0100(2) 0.1311(5) 0.0372(17) Uani 1 1 d . . . . .
C30 C 0.5756(4) -0.2499(3) -0.1917(6) 0.051(3) Uani 1 1 d . . . . .
H30 H 0.568482 -0.264986 -0.142163 0.061 Uiso 1 1 calc R U . . .
N2 N 0.6390(2) -0.0218(2) 0.0309(4) 0.0329(16) Uani 1 1 d . . . . .
C9 C 0.6130(3) -0.1885(3) -0.1069(5) 0.0348(19) Uani 1 1 d . . . . .
C26 C 0.6052(3) -0.1887(3) -0.2615(6) 0.043(2) Uani 1 1 d . . . . .
H26 H 0.619278 -0.160449 -0.261454 0.051 Uiso 1 1 calc R U . . .
C11 C 0.6309(3) -0.1338(3) -0.0142(5) 0.0329(18) Uani 1 1 d . . . . .
N4 N 0.4944(3) -0.2974(3) -0.4543(6) 0.052(2) Uani 1 1 d . . . . .
C7 C 0.4932(3) -0.0297(3) 0.3022(5) 0.036(2) Uani 1 1 d . . . . .
C8 C 0.6230(3) -0.2077(3) -0.0462(6) 0.040(2) Uani 1 1 d . . . . .
H8 H 0.620442 -0.232913 -0.057195 0.048 Uiso 1 1 calc R U . . .
C24 C 0.6056(3) -0.0863(3) -0.0290(6) 0.039(2) Uani 1 1 d . . . . .
H24 H 0.583720 -0.105627 -0.060044 0.047 Uiso 1 1 calc R U . . .
C23 C 0.6098(3) -0.0494(3) -0.0141(6) 0.040(2) Uani 1 1 d . . . . .
H23 H 0.590902 -0.043563 -0.037314 0.048 Uiso 1 1 calc R U . . .
C21 C 0.6664(3) -0.0301(3) 0.0627(5) 0.0331(18) Uani 1 1 d . . . . .
H21 H 0.687441 -0.010586 0.095368 0.040 Uiso 1 1 calc R U . . .
C29 C 0.5642(3) -0.2682(3) -0.2666(6) 0.046(2) Uani 1 1 d . . . . .
H29 H 0.550051 -0.296398 -0.267698 0.055 Uiso 1 1 calc R U . . .
C18 C 0.5223(3) -0.0119(4) 0.1589(6) 0.050(3) Uani 1 1 d . . . . .
H18 H 0.496976 -0.018542 0.137419 0.060 Uiso 1 1 calc R U . . .
C32 C 0.4272(4) -0.3358(4) -0.4051(8) 0.059(3) Uani 1 1 d . . . . .
H32 H 0.408565 -0.356037 -0.369800 0.071 Uiso 1 1 calc R U . . .
C31 C 0.4151(3) -0.3152(3) -0.4554(8) 0.053(3) Uani 1 1 d . . . . .
C10 C 0.6170(3) -0.1513(3) -0.0913(5) 0.0335(18) Uani 1 1 d . . . . .
H10 H 0.610451 -0.138087 -0.132408 0.040 Uiso 1 1 calc R U . . .
C20 C 0.6643(3) -0.0656(3) 0.0490(5) 0.0336(18) Uani 1 1 d . . . . .
H20 H 0.684017 -0.070462 0.072001 0.040 Uiso 1 1 calc R U . . .
N3 N 0.5716(2) -0.2491(2) -0.3383(5) 0.0374(17) Uani 1 1 d . . . . .
C27 C 0.5919(3) -0.2095(3) -0.3348(5) 0.040(2) Uani 1 1 d . . . . .
H27 H 0.597483 -0.194907 -0.384826 0.048 Uiso 1 1 calc R U . . .
C13 C 0.5265(3) -0.0166(3) 0.2417(5) 0.037(2) Uani 1 1 d . . . . .
C37 C 0.3640(3) -0.2945(4) -0.4558(8) 0.056(3) Uani 1 1 d . . . . .
H37 H 0.385032 -0.267655 -0.457130 0.067 Uiso 1 1 calc R U . . .
C38 C 0.3729(3) -0.3247(4) -0.4549(8) 0.053(3) Uani 1 1 d . . . . .
C36 C 0.4428(4) -0.2864(4) -0.5046(11) 0.073(4) Uani 1 1 d . . . . .
H36 H 0.435638 -0.271507 -0.539855 0.087 Uiso 1 1 calc R U . . .
C12 C 0.6408(3) -0.1530(3) 0.0465(5) 0.039(2) Uani 1 1 d . . . . .
H12 H 0.650198 -0.140742 0.098627 0.047 Uiso 1 1 calc R U . . .
C14 C 0.5647(4) -0.0059(5) 0.2674(7) 0.068(4) Uani 1 1 d . . . . .
H14 H 0.569514 -0.007877 0.324146 0.081 Uiso 1 1 calc R U . . .
C33 C 0.4664(4) -0.3271(4) -0.4057(8) 0.060(3) Uani 1 1 d . . . . .
H33 H 0.474109 -0.342119 -0.371825 0.072 Uiso 1 1 calc R U . . .
C35 C 0.4823(4) -0.2787(4) -0.5031(9) 0.064(3) Uani 1 1 d . . . . .
H35 H 0.501097 -0.258968 -0.539246 0.076 Uiso 1 1 calc R U . . .
C25 C 0.5978(3) -0.2091(3) -0.1899(6) 0.036(2) Uani 1 1 d . . . . .
C17 C 0.5544(3) 0.0021(4) 0.1073(6) 0.048(3) Uani 1 1 d . . . . .
H17 H 0.550807 0.006506 0.051196 0.058 Uiso 1 1 calc R U . . .
C15 C 0.5954(4) 0.0073(5) 0.2126(6) 0.061(4) Uani 1 1 d . . . . .
H15 H 0.621225 0.014714 0.232439 0.073 Uiso 1 1 calc R U . . .
C2A C 0.4957(7) 0.6612(6) 0.8877(14) 0.109(6) Uiso 1 1 d D . . . .
C8A C 0.4792(6) 0.6794(7) 0.8377(13) 0.102(6) Uiso 1 1 d . . . . .
H8A H 0.466461 0.667655 0.787077 0.122 Uiso 1 1 calc R U . . .
C4A C 0.5180(12) 0.7161(12) 0.990(3) 0.188(14) Uiso 1 1 d . . . . .
H4A H 0.530262 0.728234 1.041028 0.226 Uiso 1 1 calc R U . . .
C1A C 0.4960(11) 0.6252(8) 0.851(2) 0.172(12) Uiso 1 1 d D . . . .
H1A1 H 0.507918 0.615199 0.891097 0.258 Uiso 1 1 calc R U . . .
H1A2 H 0.468691 0.604368 0.839381 0.258 Uiso 1 1 calc R U . . .
H1A3 H 0.511625 0.632966 0.800439 0.258 Uiso 1 1 calc R U . . .
C3A C 0.5144(8) 0.6821(8) 0.9655(16) 0.126(8) Uiso 1 1 d . . . . .
H3A H 0.524657 0.669889 1.000902 0.152 Uiso 1 1 calc R U . . .
C7A C 0.4822(9) 0.7153(9) 0.8644(19) 0.144(9) Uiso 1 1 d . . . . .
H7A H 0.469855 0.726496 0.832349 0.173 Uiso 1 1 calc R U . . .
C5A C 0.5016(15) 0.7343(10) 0.933(3) 0.217(18) Uiso 1 1 d D . . . .
C2B C 0.4396(9) 0.7167(12) 0.260(3) 0.226(19) Uiso 1 1 d D . . . .
C5B C 0.5120(10) 0.7199(14) 0.226(3) 0.206(16) Uiso 1 1 d D . . . .
C4B C 0.5139(12) 0.7570(11) 0.246(3) 0.25(2) Uiso 1 1 d D . . . .
H4B H 0.537855 0.781919 0.245748 0.295 Uiso 1 1 calc R U . . .
C7B C 0.4729(10) 0.6851(12) 0.233(3) 0.25(2) Uiso 1 1 d D . . . .
H7B H 0.472599 0.660520 0.229311 0.296 Uiso 1 1 calc R U . . .
C3B C 0.4755(10) 0.7522(12) 0.268(3) 0.25(2) Uiso 1 1 d D . . . .
H3B H 0.474808 0.774670 0.289065 0.304 Uiso 1 1 calc R U . . .
C8B C 0.4346(16) 0.6812(13) 0.244(4) 0.30(3) Uiso 1 1 d D . . . .
H8B H 0.409795 0.657148 0.240681 0.365 Uiso 1 1 calc R U . . .
C6AA C 0.506(3) 0.7724(15) 0.961(5) 0.42(5) Uiso 1 1 d D . . . .
H6A1 H 0.521042 0.780696 1.012029 0.633 Uiso 1 1 calc R U . . .
H6A2 H 0.519429 0.792758 0.918386 0.633 Uiso 1 1 calc R U . . .
H6A3 H 0.479226 0.768961 0.970397 0.633 Uiso 1 1 calc R U . . .
C6B C 0.5482(10) 0.7159(12) 0.210(3) 0.208(17) Uiso 1 1 d D . . . .
H6B1 H 0.539779 0.688180 0.197387 0.312 Uiso 1 1 calc R U . . .
H6B2 H 0.563206 0.732877 0.163663 0.312 Uiso 1 1 calc R U . . .
H6B3 H 0.565008 0.724182 0.259514 0.312 Uiso 1 1 calc R U . . .
C1B C 0.4027(11) 0.7187(16) 0.284(4) 0.32(3) Uiso 1 1 d D . . . .
H1B1 H 0.410061 0.746469 0.293768 0.487 Uiso 1 1 calc R U . . .
H1B2 H 0.383282 0.708053 0.238463 0.487 Uiso 1 1 calc R U . . .
H1B3 H 0.390883 0.703020 0.333508 0.487 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 Zn5 2.5681(15) . ?
I2 Zn6 2.5631(16) . ?
I3 Zn6 2.5249(16) . ?
I4 Zn5 2.5495(13) . ?
Zn5 N2 2.045(7) . ?
Zn5 N1 2.068(8) . ?
Zn6 N3 2.057(7) . ?
Zn6 N4 2.081(10) . ?
C19 C20 1.379(12) . ?
C19 C24 1.397(13) . ?
C19 C11 1.485(12) . ?
N1 C17 1.324(13) . ?
N1 C15 1.349(13) . ?
C30 C29 1.365(14) . ?
C30 C25 1.375(15) . ?
N2 C23 1.325(13) . ?
N2 C21 1.355(12) . ?
C9 C10 1.399(13) . ?
C9 C8 1.403(12) . ?
C9 C25 1.524(12) . ?
C26 C25 1.354(15) . ?
C26 C27 1.385(13) . ?
C11 C10 1.396(12) . ?
C11 C12 1.402(12) . ?
N4 C35 1.311(16) . ?
N4 C33 1.371(17) . ?
C7 C12 1.374(13) 15_445 ?
C7 C8 1.406(12) 15_445 ?
C7 C13 1.496(12) . ?
C24 C23 1.377(13) . ?
C21 C20 1.361(13) . ?
C29 N3 1.332(13) . ?
C18 C17 1.369(14) . ?
C18 C13 1.375(13) . ?
C32 C31 1.380(18) . ?
C32 C33 1.386(17) . ?
C31 C36 1.357(19) . ?
C31 C38 1.490(15) . ?
N3 C27 1.332(13) . ?
C13 C14 1.390(15) . ?
C37 C38 1.382(16) . ?
C37 C38 1.396(16) 2_545 ?
C36 C35 1.407(18) . ?
C14 C15 1.366(15) . ?
C2A C8A 1.42(3) . ?
C2A C3A 1.48(3) . ?
C2A C1A 1.520(18) . ?
C8A C7A 1.41(4) . ?
C4A C3A 1.32(4) . ?
C4A C5A 1.49(5) . ?
C7A C5A 1.33(5) . ?
C5A C6AA 1.48(2) . ?
C2B C8B 1.32(3) . ?
C2B C3B 1.393(19) . ?
C2B C1B 1.526(18) . ?
C5B C4B 1.44(5) . ?
C5B C7B 1.45(5) . ?
C5B C6B 1.508(18) . ?
C4B C3B 1.452(19) . ?
C7B C8B 1.43(5) . ?

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
N2 Zn5 N1 101.2(3) . . ?
N2 Zn5 I4 110.3(2) . . ?
N1 Zn5 I4 107.8(2) . . ?
N2 Zn5 I1 105.3(2) . . ?
N1 Zn5 I1 106.3(2) . . ?
I4 Zn5 I1 123.73(5) . . ?
N3 Zn6 N4 102.7(3) . . ?
N3 Zn6 I3 109.2(3) . . ?
N4 Zn6 I3 110.5(3) . . ?
N3 Zn6 I2 105.7(2) . . ?
N4 Zn6 I2 103.9(3) . . ?
I3 Zn6 I2 123.01(5) . . ?
C20 C19 C24 117.3(8) . . ?
C20 C19 C11 122.6(8) . . ?
C24 C19 C11 120.1(8) . . ?
C17 N1 C15 116.6(8) . . ?
C17 N1 Zn5 125.1(6) . . ?
C15 N1 Zn5 118.1(7) . . ?
C29 C30 C25 118.1(10) . . ?
C23 N2 C21 118.2(8) . . ?
C23 N2 Zn5 118.8(6) . . ?
C21 N2 Zn5 122.9(6) . . ?
C10 C9 C8 120.3(8) . . ?
C10 C9 C25 121.0(7) . . ?
C8 C9 C25 118.7(8) . . ?
C25 C26 C27 119.3(10) . . ?
C10 C11 C12 120.8(8) . . ?
C10 C11 C19 118.3(8) . . ?
C12 C11 C19 120.9(7) . . ?
C35 N4 C33 117.6(11) . . ?
C35 N4 Zn6 123.0(9) . . ?
C33 N4 Zn6 119.3(8) . . ?
C12 C7 C8 119.6(8) 15_445 15_445 ?
C12 C7 C13 122.1(8) 15_445 . ?
C8 C7 C13 118.0(8) 15_445 . ?
C9 C8 C7 120.0(8) . 14 ?
C23 C24 C19 118.8(9) . . ?
N2 C23 C24 123.2(9) . . ?
N2 C21 C20 121.5(8) . . ?
N3 C29 C30 124.4(10) . . ?
C17 C18 C13 120.3(10) . . ?
C31 C32 C33 120.5(13) . . ?
C36 C31 C32 117.7(11) . . ?
C36 C31 C38 122.0(12) . . ?
C32 C31 C38 120.3(11) . . ?
C11 C10 C9 118.8(8) . . ?
C21 C20 C19 120.9(8) . . ?
C29 N3 C27 116.4(8) . . ?
C29 N3 Zn6 118.0(7) . . ?
C27 N3 Zn6 125.6(6) . . ?
N3 C27 C26 122.8(9) . . ?
C18 C13 C14 115.7(9) . . ?
C18 C13 C7 123.2(9) . . ?
C14 C13 C7 121.1(8) . . ?
C38 C37 C38 121.5(12) . 2_545 ?
C37 C38 C37 118.4(12) . 3_655 ?
C37 C38 C31 120.1(10) . . ?
C37 C38 C31 121.5(11) 3_655 . ?
C31 C36 C35 119.8(13) . . ?
C7 C12 C11 120.4(8) 14 . ?
C15 C14 C13 121.2(10) . . ?
N4 C33 C32 121.3(12) . . ?
N4 C35 C36 123.0(13) . . ?
C26 C25 C30 118.9(9) . . ?
C26 C25 C9 122.6(9) . . ?
C30 C25 C9 118.5(9) . . ?
N1 C17 C18 123.8(9) . . ?
N1 C15 C14 122.1(11) . . ?
C8A C2A C3A 116(2) . . ?
C8A C2A C1A 117(2) . . ?
C3A C2A C1A 127(2) . . ?
C7A C8A C2A 119(2) . . ?
C3A C4A C5A 115(4) . . ?
C4A C3A C2A 126(3) . . ?
C5A C7A C8A 123(3) . . ?
C7A C5A C6AA 124(6) . . ?
C7A C5A C4A 121(3) . . ?
C6AA C5A C4A 115(5) . . ?
C8B C2B C3B 127(2) . . ?
C8B C2B C1B 116.9(19) . . ?
C3B C2B C1B 115(2) . . ?
C4B C5B C7B 114.8(17) . . ?
C4B C5B C6B 124(3) . . ?
C7B C5B C6B 121(3) . . ?
C5B C4B C3B 113(4) . . ?
C8B C7B C5B 131(4) . . ?
C2B C3B C4B 124(4) . . ?
C2B C8B C7B 108(4) . . ?

_refine_diff_density_max         2.412
_refine_diff_density_min         -2.104
_refine_diff_density_rms         0.201



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

data_2_250K
_database_code_depnum_ccdc_archive 'CCDC 2452233'
loop_
_audit_author_name
_audit_author_address
'Javier Marti-Rujas'
;Politecnico di Milano
Italy
;
_audit_update_record             
;
2025-05-19 deposited with the CCDC.	2025-06-13 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C174 H144 I24 N24 O6 Zn12'
_chemical_formula_weight         6497.16

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'
O O 0.0492 0.0322 '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'

_space_group_crystal_system      trigonal
_space_group_IT_number           148
_space_group_name_H-M_alt        'R -3 :H'
_space_group_name_Hall           '-R 3'

_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'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'

_cell_length_a                   38.8579(8)
_cell_length_b                   38.8579(8)
_cell_length_c                   16.2103(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     21197.3(10)
_cell_formula_units_Z            3
_cell_measurement_temperature    250(2)
_cell_measurement_reflns_used    10950
_cell_measurement_theta_min      3.9160
_cell_measurement_theta_max      73.2790

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.527
_exptl_crystal_F_000             9108
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_exptl_absorpt_coefficient_mu    21.993
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.29191
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      250(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'PhotonJet (Cu) X-ray Source'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            24456
_diffrn_reflns_av_unetI/netI     0.0510
_diffrn_reflns_av_R_equivalents  0.0611
_diffrn_reflns_limit_h_min       -48
_diffrn_reflns_limit_h_max       47
_diffrn_reflns_limit_k_min       -44
_diffrn_reflns_limit_k_max       46
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_theta_min         3.941
_diffrn_reflns_theta_max         76.390
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.908
_diffrn_measured_fraction_theta_full 0.976
_diffrn_reflns_Laue_measured_fraction_max 0.908
_diffrn_reflns_Laue_measured_fraction_full 0.976
_diffrn_reflns_point_group_measured_fraction_max 0.908
_diffrn_reflns_point_group_measured_fraction_full 0.976
_reflns_number_total             8968
_reflns_number_gt                6973
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_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)+(0.1414P)²+1186.4095P] 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         8968
_refine_ls_number_parameters     353
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.1135
_refine_ls_R_factor_gt           0.0979
_refine_ls_wR_factor_ref         0.2943
_refine_ls_wR_factor_gt          0.2841
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_restrained_S_all      1.034
_refine_ls_shift/su_max          0.118
_refine_ls_shift/su_mean         0.003

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 0.70252(3) 0.63035(3) 0.64572(7) 0.0626(3) Uani 1 1 d . . . . .
I2 I 0.55009(3) 0.90175(3) 0.10006(8) 0.0738(4) Uani 1 1 d . . . . .
I3 I 0.59209(4) 0.83615(4) -0.05415(7) 0.0738(4) Uani 1 1 d . . . . .
I4 I 0.62804(5) 0.57061(4) 0.42323(7) 0.0917(5) Uani 1 1 d . . . . .
Zn5 Zn 0.64142(5) 0.61096(5) 0.55553(11) 0.0436(4) Uani 1 1 d . . . . .
Zn6 Zn 0.55124(5) 0.83810(5) 0.06640(12) 0.0536(5) Uani 1 1 d . . . . .
N3 N 0.6407(3) 0.6621(3) 0.5306(7) 0.041(2) Uani 1 1 d . . . . .
N4 N 0.5921(3) 0.5811(3) 0.6307(7) 0.044(2) Uani 1 1 d . . . . .
N1 N 0.5682(3) 0.8212(3) 0.1717(7) 0.050(3) Uani 1 1 d . . . . .
C10 C 0.6411(4) 0.7942(3) 0.5490(8) 0.042(3) Uani 1 1 d . . . . .
H10 H 0.651533 0.791536 0.599417 0.051 Uiso 1 1 calc R U . . .
N2 N 0.4928(4) 0.7938(3) 0.0583(8) 0.056(3) Uani 1 1 d . . . . .
C21 C 0.6667(4) 0.6970(4) 0.5630(9) 0.048(3) Uani 1 1 d . . . . .
H21 H 0.687460 0.698558 0.595513 0.057 Uiso 1 1 calc R U . . .
C19 C 0.6346(4) 0.7296(3) 0.5042(8) 0.040(3) Uani 1 1 d . . . . .
C13 C 0.5947(4) 0.8066(3) 0.3190(9) 0.050(3) Uani 1 1 d . . . . .
C25 C 0.5271(4) 0.5429(4) 0.7375(8) 0.044(3) Uani 1 1 d . . . . .
C20 C 0.6645(4) 0.7308(4) 0.5510(8) 0.043(3) Uani 1 1 d . . . . .
H20 H 0.683560 0.754911 0.575134 0.052 Uiso 1 1 calc R U . . .
C11 C 0.6305(4) 0.7652(4) 0.4894(9) 0.047(3) Uani 1 1 d . . . . .
C9 C 0.4942(4) 0.5241(4) 0.7973(8) 0.044(3) Uani 1 1 d . . . . .
C12 C 0.6157(4) 0.7690(4) 0.4143(9) 0.049(3) Uani 1 1 d . . . . .
H12 H 0.609552 0.749914 0.372680 0.059 Uiso 1 1 calc R U . . .
C7 C 0.6101(4) 0.8010(3) 0.4008(8) 0.044(3) Uani 1 1 d . . . . .
C29 C 0.5966(4) 0.5871(4) 0.7112(9) 0.057(4) Uani 1 1 d . . . . .
H29 H 0.622159 0.604399 0.731845 0.069 Uiso 1 1 calc R U . . .
C26 C 0.5234(5) 0.5366(5) 0.6541(10) 0.061(4) Uani 1 1 d . . . . .
H26 H 0.498197 0.519031 0.631853 0.073 Uiso 1 1 calc R U . . .
C8 C 0.4963(4) 0.5425(4) 0.8728(9) 0.049(3) Uani 1 1 d . . . . .
H8 H 0.517892 0.568078 0.882959 0.059 Uiso 1 1 calc R U . . .
C17 C 0.5926(4) 0.8059(4) 0.1734(9) 0.052(3) Uani 1 1 d . . . . .
H17 H 0.600997 0.800541 0.123116 0.062 Uiso 1 1 calc R U . . .
C27 C 0.5554(4) 0.5552(4) 0.6020(8) 0.053(3) Uani 1 1 d . . . . .
H27 H 0.551803 0.549676 0.545157 0.064 Uiso 1 1 calc R U . . .
C24 C 0.6072(4) 0.6928(4) 0.4728(10) 0.054(3) Uani 1 1 d . . . . .
H24 H 0.585265 0.690150 0.442809 0.065 Uiso 1 1 calc R U . . .
C18 C 0.6055(5) 0.7979(4) 0.2459(9) 0.055(3) Uani 1 1 d . . . . .
H18 H 0.621919 0.786522 0.244824 0.066 Uiso 1 1 calc R U . . .
C23 C 0.6114(4) 0.6608(4) 0.4846(10) 0.054(4) Uani 1 1 d . . . . .
H23 H 0.593122 0.636671 0.459655 0.065 Uiso 1 1 calc R U . . .
C30 C 0.5658(4) 0.5694(5) 0.7659(9) 0.062(4) Uani 1 1 d . . . . .
H30 H 0.570411 0.574916 0.822543 0.075 Uiso 1 1 calc R U . . .
C15 C 0.5561(5) 0.8273(5) 0.2437(11) 0.066(4) Uani 1 1 d . . . . .
H15 H 0.538343 0.837106 0.242979 0.079 Uiso 1 1 calc R U . . .
C14 C 0.5675(6) 0.8204(5) 0.3199(11) 0.066(4) Uani 1 1 d . . . . .
H14 H 0.557582 0.824689 0.369432 0.079 Uiso 1 1 calc R U . . .
C31 C 0.4143(4) 0.7312(4) 0.0541(11) 0.058(4) Uani 1 1 d . . . . .
C37 C 0.3646(4) 0.6591(4) 0.0518(11) 0.059(4) Uani 1 1 d . . . . .
H37 H 0.385673 0.653796 0.051196 0.071 Uiso 1 1 calc R U . . .
C38 C 0.3727(4) 0.6980(4) 0.0522(11) 0.060(4) Uani 1 1 d . . . . .
C33 C 0.4830(5) 0.7602(5) 0.0206(14) 0.077(5) Uani 1 1 d . . . . .
H33 H 0.503229 0.757447 -0.004651 0.093 Uiso 1 1 calc R U . . .
C32 C 0.4444(5) 0.7287(5) 0.0157(16) 0.090(7) Uani 1 1 d . . . . .
H32 H 0.438924 0.705640 -0.013751 0.108 Uiso 1 1 calc R U . . .
C35 C 0.4640(5) 0.7966(5) 0.0941(13) 0.076(5) Uani 1 1 d . . . . .
H35 H 0.470400 0.820635 0.120562 0.091 Uiso 1 1 calc R U . . .
C36 C 0.4247(5) 0.7663(5) 0.0951(14) 0.080(5) Uani 1 1 d . . . . .
H36 H 0.405355 0.769488 0.123309 0.096 Uiso 1 1 calc R U . . .
O1 O 0.5486(12) 0.7123(12) -0.001(3) 0.242(15) Uiso 1 1 d D . . . .
H1 H 0.560914 0.732542 -0.030145 0.362 Uiso 1 1 calc R U . . .
C1S C 0.5078(13) 0.6873(14) -0.035(3) 0.21(2) Uiso 1 1 d D . . . .
H1SA H 0.503488 0.661085 -0.047931 0.319 Uiso 1 1 calc R U . . .
H1SB H 0.504733 0.699523 -0.084329 0.319 Uiso 1 1 calc R U . . .
H1SC H 0.488491 0.684976 0.006082 0.319 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 Zn5 2.560(2) . ?
I2 Zn6 2.555(2) . ?
I3 Zn6 2.542(2) . ?
I4 Zn5 2.552(2) . ?
Zn5 N3 2.040(9) . ?
Zn5 N4 2.069(10) . ?
Zn6 N1 2.052(11) . ?
Zn6 N2 2.057(12) . ?
N3 C21 1.328(17) . ?
N3 C23 1.341(17) . ?
N4 C29 1.323(18) . ?
N4 C27 1.350(18) . ?
N1 C15 1.32(2) . ?
N1 C17 1.347(18) . ?
C10 C11 1.380(18) . ?
C10 C9 1.405(16) 15_556 ?
N2 C35 1.31(2) . ?
N2 C33 1.31(2) . ?
C21 C20 1.375(17) . ?
C19 C20 1.367(17) . ?
C19 C24 1.384(17) . ?
C19 C11 1.489(15) . ?
C13 C18 1.36(2) . ?
C13 C14 1.40(2) . ?
C13 C7 1.515(18) . ?
C25 C26 1.37(2) . ?
C25 C30 1.409(19) . ?
C25 C9 1.474(17) . ?
C11 C12 1.385(19) . ?
C9 C8 1.398(18) . ?
C12 C7 1.383(17) . ?
C7 C8 1.375(18) 15_556 ?
C29 C30 1.366(19) . ?
C26 C27 1.37(2) . ?
C17 C18 1.38(2) . ?
C24 C23 1.348(18) . ?
C15 C14 1.38(2) . ?
C31 C32 1.37(2) . ?
C31 C36 1.38(2) . ?
C31 C38 1.480(19) . ?
C37 C38 1.38(2) . ?
C37 C38 1.41(2) 3_565 ?
C33 C32 1.38(2) . ?
C35 C36 1.39(2) . ?
O1 C1S 1.489(19) . ?

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
N3 Zn5 N4 101.7(4) . . ?
N3 Zn5 I4 109.5(3) . . ?
N4 Zn5 I4 107.7(3) . . ?
N3 Zn5 I1 106.8(3) . . ?
N4 Zn5 I1 107.0(3) . . ?
I4 Zn5 I1 122.32(8) . . ?
N1 Zn6 N2 100.5(5) . . ?
N1 Zn6 I3 109.0(4) . . ?
N2 Zn6 I3 111.7(4) . . ?
N1 Zn6 I2 107.2(3) . . ?
N2 Zn6 I2 106.2(4) . . ?
I3 Zn6 I2 120.42(8) . . ?
C21 N3 C23 117.0(10) . . ?
C21 N3 Zn5 122.9(8) . . ?
C23 N3 Zn5 119.9(8) . . ?
C29 N4 C27 118.0(11) . . ?
C29 N4 Zn5 118.6(9) . . ?
C27 N4 Zn5 123.5(9) . . ?
C15 N1 C17 116.9(12) . . ?
C15 N1 Zn6 118.6(10) . . ?
C17 N1 Zn6 124.5(10) . . ?
C11 C10 C9 121.5(11) . 15_556 ?
C35 N2 C33 116.9(14) . . ?
C35 N2 Zn6 122.1(11) . . ?
C33 N2 Zn6 120.9(11) . . ?
N3 C21 C20 122.9(12) . . ?
C20 C19 C24 116.2(11) . . ?
C20 C19 C11 122.7(11) . . ?
C24 C19 C11 121.0(11) . . ?
C18 C13 C14 119.4(13) . . ?
C18 C13 C7 122.3(13) . . ?
C14 C13 C7 118.3(14) . . ?
C26 C25 C30 115.6(12) . . ?
C26 C25 C9 125.0(12) . . ?
C30 C25 C9 119.4(12) . . ?
C19 C20 C21 120.2(12) . . ?
C10 C11 C12 120.0(11) . . ?
C10 C11 C19 121.1(11) . . ?
C12 C11 C19 118.8(12) . . ?
C8 C9 C10 116.9(11) . 14_456 ?
C8 C9 C25 120.6(11) . . ?
C10 C9 C25 122.4(11) 14_456 . ?
C11 C12 C7 119.6(12) . . ?
C8 C7 C12 120.2(11) 15_556 . ?
C8 C7 C13 118.5(11) 15_556 . ?
C12 C7 C13 121.2(12) . . ?
N4 C29 C30 123.1(14) . . ?
C25 C26 C27 121.7(13) . . ?
C7 C8 C9 121.7(11) 14_456 . ?
N1 C17 C18 122.4(14) . . ?
N4 C27 C26 121.4(12) . . ?
C23 C24 C19 120.9(12) . . ?
C13 C18 C17 119.8(14) . . ?
N3 C23 C24 122.6(12) . . ?
C29 C30 C25 120.1(13) . . ?
N1 C15 C14 125.3(15) . . ?
C15 C14 C13 116.1(16) . . ?
C32 C31 C36 116.7(15) . . ?
C32 C31 C38 121.8(14) . . ?
C36 C31 C38 121.5(14) . . ?
C38 C37 C38 121.1(14) . 3_565 ?
C37 C38 C37 118.9(14) . 2_665 ?
C37 C38 C31 120.5(13) . . ?
C37 C38 C31 120.6(13) 2_665 . ?
N2 C33 C32 123.7(16) . . ?
C31 C32 C33 119.7(16) . . ?
N2 C35 C36 123.7(16) . . ?
C31 C36 C35 119.2(17) . . ?

_refine_diff_density_max         2.669
_refine_diff_density_min         -1.568
_refine_diff_density_rms         0.248



# start Validation Reply Form
_vrf_PLAT602_2_250K              
;
PROBLEM: Solvent Accessible VOID(S) in the Unit Cell ....          ! Check 
RESPONSE: Disordered solvent create the voids. 
;
# end Validation Reply Form
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1_250K
_database_code_depnum_ccdc_archive 'CCDC 2452222'
loop_
_audit_author_name
_audit_author_address
'Javier Marti-Rujas'
;Politecnico di Milano
Italy
;
_audit_update_record             
;
2025-05-19 deposited with the CCDC.	2025-06-13 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C264 H240 I24 N24 Zn12'
_chemical_formula_weight         7578.83

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'
Zn Zn -1.5491 0.6778 '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'

_space_group_crystal_system      trigonal
_space_group_IT_number           148
_space_group_name_H-M_alt        'R -3 :H'
_space_group_name_Hall           '-R 3'

_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'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'

_cell_length_a                   39.0207(18)
_cell_length_b                   39.0207(18)
_cell_length_c                   16.3353(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     21540(2)
_cell_formula_units_Z            3
_cell_measurement_temperature    250(2)
_cell_measurement_reflns_used    7299
_cell_measurement_theta_min      3.0210
_cell_measurement_theta_max      73.6440


_exptl_crystal_description       block
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.753
_exptl_crystal_F_000             10872
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_absorpt_coefficient_mu    21.731
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.08144
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      250(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'PhotonJet (Cu) X-ray Source'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            25079
_diffrn_reflns_av_unetI/netI     0.0868
_diffrn_reflns_av_R_equivalents  0.0804
_diffrn_reflns_limit_h_min       -48
_diffrn_reflns_limit_h_max       48
_diffrn_reflns_limit_k_min       -37
_diffrn_reflns_limit_k_max       45
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_theta_min         3.005
_diffrn_reflns_theta_max         77.391
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.900
_diffrn_measured_fraction_theta_full 0.977
_diffrn_reflns_Laue_measured_fraction_max 0.900
_diffrn_reflns_Laue_measured_fraction_full 0.977
_diffrn_reflns_point_group_measured_fraction_max 0.900
_diffrn_reflns_point_group_measured_fraction_full 0.977
_reflns_number_total             9167
_reflns_number_gt                5783
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_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)+(0.1478P)²+31.3719P] 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         9167
_refine_ls_number_parameters     386
_refine_ls_number_restraints     44
_refine_ls_R_factor_all          0.1165
_refine_ls_R_factor_gt           0.0794
_refine_ls_wR_factor_ref         0.2523
_refine_ls_wR_factor_gt          0.2196
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_restrained_S_all      1.054
_refine_ls_shift/su_max          0.025
_refine_ls_shift/su_mean         0.001

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 0.26503(2) 0.29759(3) 0.81189(4) 0.0698(3) Uani 1 1 d . . . . .
I2 I 0.27922(3) 0.23607(3) 0.59291(4) 0.0844(3) Uani 1 1 d . . . . .
I3 I 0.45077(3) 0.34792(3) 1.40979(6) 0.0830(3) Uani 1 1 d . . . . .
I4 I 0.40806(3) 0.24019(3) 1.56301(5) 0.0847(3) Uani 1 1 d . . . . .
Zn5 Zn 0.30604(4) 0.27722(4) 0.72270(7) 0.0469(3) Uani 1 1 d . . . . .
Zn6 Zn 0.44698(4) 0.28193(5) 1.44307(8) 0.0563(4) Uani 1 1 d . . . . .
N1 N 0.3578(2) 0.3290(2) 0.6986(4) 0.0448(17) Uani 1 1 d . . . . .
N3 N 0.3254(3) 0.2483(2) 0.7995(4) 0.0482(19) Uani 1 1 d . . . . .
N2 N 0.4281(2) 0.2490(3) 1.3369(5) 0.0478(19) Uani 1 1 d . . . . .
C19 C 0.4294(3) 0.3961(3) 0.6681(5) 0.045(2) Uani 1 1 d . . . . .
C20 C 0.4006(3) 0.3979(3) 0.7150(6) 0.051(2) Uani 1 1 d . . . . .
H20 H 0.405304 0.422052 0.737265 0.061 Uiso 1 1 calc R U . . .
C13 C 0.4012(3) 0.2094(3) 1.1912(5) 0.043(2) Uani 1 1 d . . . . .
C21 C 0.3657(3) 0.3642(3) 0.7283(6) 0.050(2) Uani 1 1 d . . . . .
H21 H 0.346221 0.365665 0.759607 0.059 Uiso 1 1 calc R U . . .
N4 N 0.5065(3) 0.2965(3) 1.4493(6) 0.066(2) Uani 1 1 d . . . . .
C10 C 0.3596(3) 0.1543(3) 0.9560(5) 0.047(2) Uani 1 1 d . . . . .
H10 H 0.351259 0.142781 0.903917 0.056 Uiso 1 1 calc R U . . .
C25 C 0.3500(3) 0.2101(3) 0.9091(5) 0.051(2) Uani 1 1 d . . . . .
C9 C 0.3625(3) 0.1902(3) 0.9724(5) 0.049(2) Uani 1 1 d . . . . .
C7 C 0.3865(3) 0.1888(3) 1.1082(5) 0.046(2) Uani 1 1 d . . . . .
C8 C 0.3757(4) 0.2074(3) 1.0476(6) 0.055(3) Uani 1 1 d . . . . .
H8 H 0.377480 0.231915 1.058948 0.066 Uiso 1 1 calc R U . . .
C11 C 0.4679(3) 0.4322(3) 0.6507(5) 0.048(2) Uani 1 1 d . . . . .
C12 C 0.4860(3) 0.4368(3) 0.5754(5) 0.050(2) Uani 1 1 d . . . . .
H12 H 0.473168 0.417310 0.534971 0.060 Uiso 1 1 calc R U . . .
C23 C 0.3859(3) 0.3274(3) 0.6527(6) 0.056(2) Uani 1 1 d . . . . .
H23 H 0.380564 0.302951 0.630509 0.067 Uiso 1 1 calc R U . . .
C17 C 0.4099(4) 0.2106(3) 1.3331(6) 0.058(3) Uani 1 1 d . . . . .
H17 H 0.406304 0.196620 1.382060 0.070 Uiso 1 1 calc R U . . .
C18 C 0.3952(4) 0.1888(3) 1.2609(6) 0.056(3) Uani 1 1 d . . . . .
H18 H 0.381654 0.161006 1.261159 0.068 Uiso 1 1 calc R U . . .
C24 C 0.4212(3) 0.3598(3) 0.6379(7) 0.058(3) Uani 1 1 d . . . . .
H24 H 0.440396 0.357649 0.606937 0.070 Uiso 1 1 calc R U . . .
C31 C 0.5852(4) 0.3144(4) 1.4526(8) 0.067(3) Uani 1 1 d . . . . .
C14 C 0.4214(4) 0.2496(4) 1.1933(7) 0.073(3) Uani 1 1 d . . . . .
H14 H 0.426971 0.264315 1.144723 0.088 Uiso 1 1 calc R U . . .
C15 C 0.4335(4) 0.2684(4) 1.2680(7) 0.067(3) Uani 1 1 d . . . . .
H15 H 0.446086 0.296128 1.269607 0.081 Uiso 1 1 calc R U . . .
C38 C 0.6269(4) 0.3247(4) 1.4529(9) 0.072(3) Uani 1 1 d . . . . .
C29 C 0.3313(5) 0.2193(4) 0.7770(6) 0.072(4) Uani 1 1 d . . . . .
H29 H 0.326667 0.210960 0.722076 0.087 Uiso 1 1 calc R U . . .
C33 C 0.5343(4) 0.3261(5) 1.4059(9) 0.084(4) Uani 1 1 d . . . . .
H33 H 0.526905 0.341467 1.374123 0.100 Uiso 1 1 calc R U . . .
C37 C 0.6367(4) 0.2941(4) 1.4560(9) 0.072(3) Uani 1 1 d . . . . .
H37 H 0.616192 0.267615 1.460108 0.086 Uiso 1 1 calc R U . . .
C26 C 0.3410(6) 0.2395(5) 0.9330(8) 0.103(6) Uani 1 1 d . . . . .
H26 H 0.343923 0.247147 0.988229 0.124 Uiso 1 1 calc R U . . .
C30 C 0.3440(5) 0.2007(4) 0.8305(7) 0.079(4) Uani 1 1 d . . . . .
H30 H 0.348497 0.180646 0.810564 0.094 Uiso 1 1 calc R U . . .
C32 C 0.5734(4) 0.3357(4) 1.4049(9) 0.078(3) Uani 1 1 d . . . . .
H32 H 0.591796 0.356540 1.371968 0.094 Uiso 1 1 calc R U . . .
C36 C 0.5578(4) 0.2855(4) 1.5012(12) 0.096(5) Uani 1 1 d . . . . .
H36 H 0.564975 0.270939 1.535889 0.115 Uiso 1 1 calc R U . . .
C35 C 0.5186(4) 0.2777(5) 1.4992(11) 0.096(5) Uani 1 1 d . . . . .
H35 H 0.500026 0.258219 1.534486 0.115 Uiso 1 1 calc R U . . .
C27 C 0.3283(4) 0.2568(5) 0.8789(8) 0.080(4) Uiso 1 1 d . . . . .
H27 H 0.321406 0.275270 0.897813 0.097 Uiso 1 1 calc R U . . .
C5C C 0.6713(7) 0.5037(7) 0.552(2) 0.200 Uiso 1 1 d D U . . .
C6C C 0.6535(9) 0.5007(9) 0.6222(19) 0.200 Uiso 1 1 d D U . . .
H6C H 0.664704 0.522680 0.657502 0.240 Uiso 1 1 calc R U . . .
C3C C 0.6212(10) 0.4379(11) 0.5228(16) 0.200 Uiso 1 1 d D U . . .
H3C H 0.610164 0.416159 0.486875 0.240 Uiso 1 1 calc R U . . .
C4C C 0.6559(11) 0.4708(11) 0.5000(18) 0.200 Uiso 1 1 d D U . . .
H4C H 0.668883 0.471257 0.451152 0.240 Uiso 1 1 calc R U . . .
C8C C 0.7073(8) 0.5395(9) 0.517(2) 0.200 Uiso 1 1 d D U . . .
H8C1 H 0.713690 0.532985 0.463913 0.300 Uiso 1 1 calc R U . . .
H8C2 H 0.701739 0.561015 0.510743 0.300 Uiso 1 1 calc R U . . .
H8C3 H 0.729511 0.547607 0.553772 0.300 Uiso 1 1 calc R U . . .
C1C C 0.5651(8) 0.3970(8) 0.620(2) 0.200 Uiso 1 1 d D U . . .
H1C1 H 0.556005 0.401047 0.672470 0.300 Uiso 1 1 calc R U . . .
H1C2 H 0.544536 0.389825 0.579367 0.300 Uiso 1 1 calc R U . . .
H1C3 H 0.571342 0.375928 0.624915 0.300 Uiso 1 1 calc R U . . .
C7C C 0.6192(9) 0.4669(8) 0.6471(18) 0.200 Uiso 1 1 d D U . . .
H7C H 0.608005 0.465833 0.698617 0.240 Uiso 1 1 calc R U . . .
C2C C 0.6018(7) 0.4347(8) 0.5942(17) 0.200 Uiso 1 1 d D U . . .
C3B C 0.5264(7) 0.3169(6) 0.7643(14) 0.200 Uiso 1 1 d D U . . .
H3B H 0.529552 0.342257 0.771869 0.240 Uiso 1 1 calc R U . . .
C1B C 0.4540(8) 0.2917(10) 0.7831(16) 0.200 Uiso 1 1 d D U . . .
H1B1 H 0.429963 0.266084 0.783440 0.300 Uiso 1 1 calc R U . . .
H1B2 H 0.457115 0.304524 0.835595 0.300 Uiso 1 1 calc R U . . .
H1B3 H 0.452468 0.307975 0.740096 0.300 Uiso 1 1 calc R U . . .
C5B C 0.5554(7) 0.2788(8) 0.7385(10) 0.200 Uiso 1 1 d D U . . .
C7B C 0.4838(7) 0.2494(6) 0.7546(15) 0.200 Uiso 1 1 d D U . . .
H7B H 0.458655 0.226534 0.754714 0.240 Uiso 1 1 calc R U . . .
C2B C 0.4888(7) 0.2861(8) 0.7679(14) 0.200 Uiso 1 1 d D U . . .
C6B C 0.5176(7) 0.2476(7) 0.7411(15) 0.200 Uiso 1 1 d D U . . .
H6B H 0.514372 0.222326 0.732769 0.240 Uiso 1 1 calc R U . . .
C4B C 0.5609(6) 0.3154(6) 0.7505(15) 0.200 Uiso 1 1 d D U . . .
H4B H 0.586056 0.338206 0.749712 0.240 Uiso 1 1 calc R U . . .
C8B C 0.5901(8) 0.2723(9) 0.7242(16) 0.200 Uiso 1 1 d D U . . .
H8B1 H 0.580426 0.244276 0.716841 0.300 Uiso 1 1 calc R U . . .
H8B2 H 0.604295 0.286572 0.675556 0.300 Uiso 1 1 calc R U . . .
H8B3 H 0.607660 0.281896 0.771074 0.300 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 Zn5 2.5665(16) . ?
I2 Zn5 2.5473(14) . ?
I3 Zn6 2.5627(18) . ?
I4 Zn6 2.5149(18) . ?
Zn5 N1 2.057(7) . ?
Zn5 N3 2.065(8) . ?
Zn6 N2 2.064(7) . ?
Zn6 N4 2.098(10) . ?
N1 C21 1.341(13) . ?
N1 C23 1.356(14) . ?
N3 C29 1.316(15) . ?
N3 C27 1.330(16) . ?
N2 C17 1.297(14) . ?
N2 C15 1.313(15) . ?
C19 C24 1.380(14) . ?
C19 C20 1.388(14) . ?
C19 C11 1.485(13) . ?
C20 C21 1.357(14) . ?
C13 C18 1.344(15) . ?
C13 C14 1.359(16) . ?
C13 C7 1.532(12) . ?
N4 C33 1.327(18) . ?
N4 C35 1.334(18) . ?
C10 C9 1.376(13) . ?
C10 C11 1.403(13) 18_546 ?
C25 C30 1.325(15) . ?
C25 C26 1.411(17) . ?
C25 C9 1.513(13) . ?
C9 C8 1.371(14) . ?
C7 C12 1.368(13) 18_546 ?
C7 C8 1.413(13) . ?
C11 C12 1.385(13) . ?
C23 C24 1.348(15) . ?
C17 C18 1.398(14) . ?
C31 C32 1.374(19) . ?
C31 C36 1.36(2) . ?
C31 C38 1.470(17) . ?
C14 C15 1.379(17) . ?
C38 C37 1.376(18) 3_665 ?
C38 C37 1.426(18) . ?
C29 C30 1.378(17) . ?
C33 C32 1.38(2) . ?
C26 C27 1.348(19) . ?
C36 C35 1.40(2) . ?
C5C C6C 1.32(3) . ?
C5C C4C 1.395(18) . ?
C5C C8C 1.512(19) . ?
C6C C7C 1.391(19) . ?
C3C C2C 1.364(18) . ?
C3C C4C 1.37(5) . ?
C1C C2C 1.512(18) . ?
C7C C2C 1.389(17) . ?
C3B C2B 1.354(15) . ?
C3B C4B 1.395(13) . ?
C1B C2B 1.499(12) . ?
C5B C4B 1.348(16) . ?
C5B C6B 1.366(16) . ?
C5B C8B 1.515(15) . ?
C7B C2B 1.366(16) . ?
C7B C6B 1.370(18) . ?

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 Zn5 N3 101.8(3) . . ?
N1 Zn5 I2 110.6(2) . . ?
N3 Zn5 I2 108.0(2) . . ?
N1 Zn5 I1 105.2(2) . . ?
N3 Zn5 I1 106.2(2) . . ?
I2 Zn5 I1 122.98(6) . . ?
N2 Zn6 N4 102.3(4) . . ?
N2 Zn6 I4 109.8(3) . . ?
N4 Zn6 I4 111.5(3) . . ?
N2 Zn6 I3 105.7(2) . . ?
N4 Zn6 I3 103.7(3) . . ?
I4 Zn6 I3 121.93(6) . . ?
C21 N1 C23 118.1(8) . . ?
C21 N1 Zn5 123.2(7) . . ?
C23 N1 Zn5 118.7(7) . . ?
C29 N3 C27 117.1(10) . . ?
C29 N3 Zn5 124.7(6) . . ?
C27 N3 Zn5 117.8(9) . . ?
C17 N2 C15 117.5(8) . . ?
C17 N2 Zn6 125.3(7) . . ?
C15 N2 Zn6 117.2(7) . . ?
C24 C19 C20 118.1(9) . . ?
C24 C19 C11 120.6(8) . . ?
C20 C19 C11 121.2(9) . . ?
C21 C20 C19 119.1(9) . . ?
C18 C13 C14 119.6(9) . . ?
C18 C13 C7 121.9(9) . . ?
C14 C13 C7 118.4(9) . . ?
N1 C21 C20 122.6(9) . . ?
C33 N4 C35 116.4(12) . . ?
C33 N4 Zn6 121.6(9) . . ?
C35 N4 Zn6 122.0(10) . . ?
C9 C10 C11 120.8(8) . 18_546 ?
C30 C25 C26 114.3(9) . . ?
C30 C25 C9 125.3(10) . . ?
C26 C25 C9 120.2(8) . . ?
C10 C9 C8 119.7(8) . . ?
C10 C9 C25 120.4(8) . . ?
C8 C9 C25 119.8(8) . . ?
C12 C7 C8 118.7(8) 18_546 . ?
C12 C7 C13 122.6(7) 18_546 . ?
C8 C7 C13 118.7(8) . . ?
C9 C8 C7 120.7(9) . . ?
C12 C11 C10 118.6(9) . 17_556 ?
C12 C11 C19 120.1(8) . . ?
C10 C11 C19 121.2(8) 17_556 . ?
C7 C12 C11 121.6(8) 17_556 . ?
C24 C23 N1 121.9(9) . . ?
N2 C17 C18 124.3(10) . . ?
C13 C18 C17 117.0(10) . . ?
C23 C24 C19 120.1(9) . . ?
C32 C31 C36 118.1(13) . . ?
C32 C31 C38 119.8(12) . . ?
C36 C31 C38 122.0(12) . . ?
C13 C14 C15 118.9(11) . . ?
N2 C15 C14 122.5(12) . . ?
C37 C38 C37 118.1(13) 3_665 . ?
C37 C38 C31 122.2(11) 3_665 . ?
C37 C38 C31 119.6(11) . . ?
N3 C29 C30 122.8(9) . . ?
N4 C33 C32 123.8(15) . . ?
C38 C37 C38 121.7(13) 2_655 . ?
C27 C26 C25 122.0(11) . . ?
C25 C30 C29 121.9(12) . . ?
C31 C32 C33 119.3(14) . . ?
C31 C36 C35 119.2(14) . . ?
N4 C35 C36 122.9(15) . . ?
N3 C27 C26 121.5(14) . . ?
C6C C5C C4C 119(2) . . ?
C6C C5C C8C 128(3) . . ?
C4C C5C C8C 113(3) . . ?
C5C C6C C7C 124(3) . . ?
C2C C3C C4C 124(3) . . ?
C5C C4C C3C 118(3) . . ?
C2C C7C C6C 119(2) . . ?
C3C C2C C7C 116.8(18) . . ?
C3C C2C C1C 123(3) . . ?
C7C C2C C1C 120.3(19) . . ?
C2B C3B C4B 127.4(14) . . ?
C4B C5B C6B 117.9(12) . . ?
C4B C5B C8B 121.2(14) . . ?
C6B C5B C8B 120.8(15) . . ?
C2B C7B C6B 116.3(13) . . ?
C3B C2B C7B 116.7(11) . . ?
C3B C2B C1B 122.4(15) . . ?
C7B C2B C1B 120.9(15) . . ?
C5B C6B C7B 126.6(16) . . ?
C5B C4B C3B 115.1(13) . . ?

_refine_diff_density_max         2.301
_refine_diff_density_min         -1.276
_refine_diff_density_rms         0.189



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

data_1_300K
_database_code_depnum_ccdc_archive 'CCDC 2452242'
loop_
_audit_author_name
_audit_author_address
'Javier Marti-Rujas'
;Politecnico di Milano
Italy
;
_audit_update_record             
;
2025-05-19 deposited with the CCDC.	2025-06-13 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C264 H240 I24 N24 Zn12'
_chemical_formula_weight         7578.83

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'
Zn Zn -1.5491 0.6778 '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'

_space_group_crystal_system      trigonal
_space_group_IT_number           148
_space_group_name_H-M_alt        'R -3 :H'
_space_group_name_Hall           '-R 3'

_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'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'

_cell_length_a                   39.0407(16)
_cell_length_b                   39.0407(16)
_cell_length_c                   16.2780(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     21486.6(19)
_cell_formula_units_Z            3
_cell_measurement_temperature    300(2)
_cell_measurement_reflns_used    9930
_cell_measurement_theta_min      3.0320
_cell_measurement_theta_max      69.0000


_exptl_crystal_description       block
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.757
_exptl_crystal_F_000             10872
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_absorpt_coefficient_mu    21.786
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.14631
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      300(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'PhotonJet (Cu) X-ray Source'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            25846
_diffrn_reflns_av_unetI/netI     0.0532
_diffrn_reflns_av_R_equivalents  0.0592
_diffrn_reflns_limit_h_min       -49
_diffrn_reflns_limit_h_max       47
_diffrn_reflns_limit_k_min       -46
_diffrn_reflns_limit_k_max       47
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_theta_min         3.013
_diffrn_reflns_theta_max         76.532
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.908
_diffrn_measured_fraction_theta_full 0.984
_diffrn_reflns_Laue_measured_fraction_max 0.908
_diffrn_reflns_Laue_measured_fraction_full 0.984
_diffrn_reflns_point_group_measured_fraction_max 0.908
_diffrn_reflns_point_group_measured_fraction_full 0.984
_reflns_number_total             9144
_reflns_number_gt                6733
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_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)+(0.1541P)²+178.2499P] 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         9144
_refine_ls_number_parameters     381
_refine_ls_number_restraints     51
_refine_ls_R_factor_all          0.1040
_refine_ls_R_factor_gt           0.0848
_refine_ls_wR_factor_ref         0.2636
_refine_ls_wR_factor_gt          0.2467
_refine_ls_goodness_of_fit_ref   1.079
_refine_ls_restrained_S_all      1.175
_refine_ls_shift/su_max          0.057
_refine_ls_shift/su_mean         0.003

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 0.26513(2) 0.29753(3) 0.81168(5) 0.0768(3) Uani 1 1 d . . . . .
I2 I 0.27918(3) 0.23593(3) 0.59243(4) 0.0918(3) Uani 1 1 d . . . . .
I3 I 0.45076(3) 0.34712(3) 0.41127(6) 0.0937(3) Uani 1 1 d . . . . .
I4 I 0.40865(3) 0.23963(3) 0.56496(6) 0.0975(3) Uani 1 1 d . . . . .
Zn5 Zn 0.30606(3) 0.27702(3) 0.72225(7) 0.0491(3) Uani 1 1 d . . . . .
Zn6 Zn 0.44685(4) 0.28117(4) 0.44455(8) 0.0614(4) Uani 1 1 d . . . . .
N22 N 0.3576(2) 0.3285(2) 0.6977(4) 0.0468(16) Uani 1 1 d . . . . .
N2 N 0.3259(2) 0.2481(2) 0.7981(4) 0.0537(19) Uani 1 1 d . . . . .
N16 N 0.4279(2) 0.2481(3) 0.3381(5) 0.0548(19) Uani 1 1 d . . . . .
C19 C 0.4301(3) 0.3961(2) 0.6686(5) 0.0452(18) Uani 1 1 d . . . . .
C13 C 0.5424(3) 0.4745(2) 0.4748(6) 0.052(2) Uani 1 1 d . . . . .
C10 C 0.4873(3) 0.4612(3) 0.7124(5) 0.054(2) Uani 1 1 d . . . . .
H10 H 0.475637 0.458352 0.763624 0.065 Uiso 1 1 calc R U . . .
C9 C 0.4683(3) 0.4319(3) 0.6521(5) 0.050(2) Uani 1 1 d . . . . .
C21 C 0.3656(3) 0.3640(2) 0.7288(6) 0.052(2) Uani 1 1 d . . . . .
H21 H 0.346568 0.365525 0.760220 0.062 Uiso 1 1 calc R U . . .
C20 C 0.4008(3) 0.3971(3) 0.7149(6) 0.053(2) Uani 1 1 d . . . . .
H20 H 0.405361 0.421061 0.736892 0.063 Uiso 1 1 calc R U . . .
C25 C 0.3505(3) 0.2102(3) 0.9094(5) 0.054(2) Uani 1 1 d . . . . .
C7 C 0.5218(3) 0.4690(3) 0.5578(5) 0.055(2) Uani 1 1 d . . . . .
C11 C 0.3626(3) 0.1904(3) 0.9713(6) 0.053(2) Uani 1 1 d . . . . .
N33 N 0.5061(3) 0.2953(3) 0.4515(6) 0.066(2) Uani 1 1 d . . . . .
C8 C 0.4862(3) 0.4367(3) 0.5752(5) 0.053(2) Uani 1 1 d . . . . .
H8 H 0.473496 0.417416 0.535199 0.064 Uiso 1 1 calc R U . . .
C24 C 0.4221(3) 0.3597(3) 0.6398(6) 0.061(3) Uani 1 1 d . . . . .
H24 H 0.441389 0.357140 0.611728 0.073 Uiso 1 1 calc R U . . .
C12 C 0.3767(3) 0.2078(3) 1.0473(6) 0.058(2) Uani 1 1 d . . . . .
H12 H 0.379944 0.232674 1.057943 0.070 Uiso 1 1 calc R U . . .
C23 C 0.3849(3) 0.3267(3) 0.6530(7) 0.065(3) Uani 1 1 d . . . . .
H23 H 0.379095 0.302736 0.629400 0.078 Uiso 1 1 calc R U . . .
C18 C 0.3954(4) 0.1883(3) 0.2615(6) 0.065(3) Uani 1 1 d . . . . .
H18 H 0.382445 0.160790 0.260823 0.078 Uiso 1 1 calc R U . . .
C17 C 0.4093(4) 0.2092(4) 0.3342(6) 0.069(3) Uani 1 1 d . . . . .
H17 H 0.405269 0.195063 0.382627 0.083 Uiso 1 1 calc R U . . .
C27 C 0.3318(4) 0.2190(4) 0.7766(7) 0.078(4) Uani 1 1 d . . . . .
H27 H 0.326943 0.210593 0.722209 0.093 Uiso 1 1 calc R U . . .
C30 C 0.5846(3) 0.3138(3) 0.4545(7) 0.065(3) Uani 1 1 d . . . . .
C37 C 0.6267(3) 0.3242(3) 0.4544(9) 0.072(3) Uani 1 1 d . . . . .
C26 C 0.3445(5) 0.2004(4) 0.8285(7) 0.079(4) Uani 1 1 d . . . . .
H26 H 0.349100 0.180730 0.808358 0.094 Uiso 1 1 calc R U . . .
C15 C 0.4336(4) 0.2681(4) 0.2673(7) 0.079(4) Uani 1 1 d . . . . .
H15 H 0.446286 0.295544 0.268733 0.094 Uiso 1 1 calc R U . . .
C36 C 0.6570(4) 0.3632(4) 0.4570(8) 0.075(3) Uani 1 1 d . . . . .
H36 H 0.650745 0.383239 0.460562 0.090 Uiso 1 1 calc R U . . .
C14 C 0.4215(5) 0.2494(4) 0.1940(8) 0.088(4) Uani 1 1 d . . . . .
H14 H 0.427028 0.263892 0.145683 0.106 Uiso 1 1 calc R U . . .
C32 C 0.5334(5) 0.3235(5) 0.4052(9) 0.090(4) Uani 1 1 d . . . . .
H32 H 0.525527 0.336839 0.369406 0.108 Uiso 1 1 calc R U . . .
C31 C 0.5726(4) 0.3345(5) 0.4065(9) 0.082(3) Uani 1 1 d . . . . .
H31 H 0.590867 0.355695 0.375139 0.099 Uiso 1 1 calc R U . . .
C35 C 0.5567(4) 0.2842(4) 0.5036(11) 0.090(4) Uani 1 1 d . . . . .
H35 H 0.563742 0.269770 0.538074 0.108 Uiso 1 1 calc R U . . .
C34 C 0.5193(4) 0.2766(5) 0.5007(11) 0.095(4) Uani 1 1 d . . . . .
H34 H 0.501078 0.257034 0.535379 0.114 Uiso 1 1 calc R U . . .
C29 C 0.3275(5) 0.2558(5) 0.8785(9) 0.090(4) Uiso 1 1 d . . . . .
H29 H 0.320513 0.274105 0.896629 0.109 Uiso 1 1 calc R U . . .
C1 C 0.3394(4) 0.2375(4) 0.9360(9) 0.086(4) Uiso 1 1 d . . . . .
H1 H 0.340007 0.243238 0.991637 0.103 Uiso 1 1 calc R U . . .
C5S C 0.6719(6) 0.5040(6) 0.5481(13) 0.200 Uiso 1 1 d D U . . .
C4S C 0.6526(7) 0.4668(7) 0.4996(14) 0.200 Uiso 1 1 d D U . . .
H4S H 0.664393 0.465814 0.450701 0.240 Uiso 1 1 calc R U . . .
C6S C 0.6500(7) 0.5003(7) 0.6246(13) 0.200 Uiso 1 1 d D U . . .
H6S H 0.658993 0.521827 0.659970 0.240 Uiso 1 1 calc R U . . .
C3S C 0.6189(7) 0.4346(7) 0.5227(13) 0.200 Uiso 1 1 d D U . . .
H3S H 0.607781 0.412533 0.488531 0.240 Uiso 1 1 calc R U . . .
C7S C 0.6167(7) 0.4658(7) 0.6440(14) 0.200 Uiso 1 1 d D U . . .
H7S H 0.604150 0.464194 0.693491 0.240 Uiso 1 1 calc R U . . .
C2S C 0.6009(7) 0.4332(7) 0.5938(15) 0.200 Uiso 1 1 d D U . . .
C1S C 0.5631(7) 0.3956(7) 0.6161(17) 0.200 Uiso 1 1 d D U . . .
H1S1 H 0.553651 0.399010 0.668216 0.300 Uiso 1 1 calc R U . . .
H1S2 H 0.543425 0.390028 0.574740 0.300 Uiso 1 1 calc R U . . .
H1S3 H 0.568193 0.374034 0.619419 0.300 Uiso 1 1 calc R U . . .
C8S C 0.7059(7) 0.5389(7) 0.5192(17) 0.200 Uiso 1 1 d D U . . .
H8S1 H 0.714437 0.533373 0.468106 0.300 Uiso 1 1 calc R U . . .
H8S2 H 0.699274 0.559268 0.510966 0.300 Uiso 1 1 calc R U . . .
H8S3 H 0.726729 0.547560 0.558942 0.300 Uiso 1 1 calc R U . . .
C6B C 0.4910(6) 0.2464(6) 0.7569(15) 0.185 Uiso 1 1 d D U . . .
H6B H 0.466962 0.222824 0.759202 0.222 Uiso 1 1 calc R U . . .
C5B C 0.4920(8) 0.2826(7) 0.7654(11) 0.185 Uiso 1 1 d D U . . .
C4B C 0.5306(6) 0.3146(7) 0.7594(14) 0.185 Uiso 1 1 d D U . . .
H4B H 0.533297 0.339635 0.764197 0.222 Uiso 1 1 calc R U . . .
C7B C 0.5268(6) 0.2457(6) 0.7448(17) 0.185 Uiso 1 1 d D U . . .
H7B H 0.524325 0.220827 0.740974 0.222 Uiso 1 1 calc R U . . .
C2B C 0.5651(7) 0.2779(7) 0.7381(18) 0.185 Uiso 1 1 d D U . . .
C3B C 0.5661(6) 0.3137(6) 0.7468(17) 0.185 Uiso 1 1 d D U . . .
H3B H 0.590143 0.337206 0.744430 0.222 Uiso 1 1 calc R U . . .
C8B C 0.4576(7) 0.2863(8) 0.7850(18) 0.185 Uiso 1 1 d D U . . .
H8B1 H 0.434391 0.260590 0.785771 0.277 Uiso 1 1 calc R U . . .
H8B2 H 0.461168 0.298480 0.838006 0.277 Uiso 1 1 calc R U . . .
H8B3 H 0.454608 0.302419 0.744254 0.277 Uiso 1 1 calc R U . . .
C1B C 0.6010(7) 0.2750(8) 0.7277(17) 0.185 Uiso 1 1 d D U . . .
H1B1 H 0.593801 0.247706 0.722815 0.277 Uiso 1 1 calc R U . . .
H1B2 H 0.614740 0.288997 0.679011 0.277 Uiso 1 1 calc R U . . .
H1B3 H 0.617921 0.286420 0.774569 0.277 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 Zn5 2.5678(16) . ?
I2 Zn5 2.5409(14) . ?
I3 Zn6 2.5599(18) . ?
I4 Zn6 2.5055(18) . ?
Zn5 N22 2.051(7) . ?
Zn5 N2 2.067(7) . ?
Zn6 N16 2.064(7) . ?
Zn6 N33 2.094(9) . ?
N22 C23 1.318(13) . ?
N22 C21 1.356(12) . ?
N2 C27 1.315(14) . ?
N2 C29 1.337(16) . ?
N16 C17 1.319(15) . ?
N16 C15 1.345(15) . ?
C19 C24 1.376(13) . ?
C19 C20 1.387(13) . ?
C19 C9 1.471(12) . ?
C13 C18 1.346(15) 17 ?
C13 C14 1.362(16) 17 ?
C13 C7 1.532(12) . ?
C10 C11 1.393(13) 17_556 ?
C10 C9 1.405(12) . ?
C9 C8 1.400(12) . ?
C21 C20 1.355(13) . ?
C25 C26 1.359(14) . ?
C25 C1 1.406(18) . ?
C25 C11 1.481(12) . ?
C7 C8 1.359(12) . ?
C7 C12 1.411(12) 17_556 ?
C11 C12 1.386(13) . ?
N33 C32 1.322(19) . ?
N33 C34 1.347(17) . ?
C24 C23 1.394(14) . ?
C18 C17 1.385(15) . ?
C27 C26 1.360(15) . ?
C30 C31 1.364(18) . ?
C30 C35 1.378(19) . ?
C30 C37 1.481(15) . ?
C37 C36 1.384(17) . ?
C37 C36 1.428(16) 2_655 ?
C15 C14 1.354(16) . ?
C32 C31 1.369(19) . ?
C35 C34 1.338(19) . ?
C29 C1 1.39(2) . ?
C5S C8S 1.424(12) . ?
C5S C6S 1.478(14) . ?
C5S C4S 1.485(15) . ?
C4S C3S 1.341(17) . ?
C6S C7S 1.360(17) . ?
C3S C2S 1.341(16) . ?
C7S C2S 1.371(16) . ?
C2S C1S 1.517(12) . ?
C6B C5B 1.403(18) . ?
C6B C7B 1.425(18) . ?
C5B C4B 1.400(18) . ?
C5B C8B 1.45(3) . ?
C4B C3B 1.421(18) . ?
C7B C2B 1.397(17) . ?
C2B C3B 1.385(16) . ?
C2B C1B 1.470(16) . ?

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
N22 Zn5 N2 101.5(3) . . ?
N22 Zn5 I2 110.5(2) . . ?
N2 Zn5 I2 107.5(2) . . ?
N22 Zn5 I1 105.3(2) . . ?
N2 Zn5 I1 107.0(2) . . ?
I2 Zn5 I1 122.92(5) . . ?
N16 Zn6 N33 102.3(3) . . ?
N16 Zn6 I4 109.9(3) . . ?
N33 Zn6 I4 110.5(3) . . ?
N16 Zn6 I3 105.9(2) . . ?
N33 Zn6 I3 104.1(3) . . ?
I4 Zn6 I3 122.24(6) . . ?
C23 N22 C21 118.6(8) . . ?
C23 N22 Zn5 118.7(6) . . ?
C21 N22 Zn5 122.6(6) . . ?
C27 N2 C29 116.6(10) . . ?
C27 N2 Zn5 126.0(6) . . ?
C29 N2 Zn5 116.8(9) . . ?
C17 N16 C15 117.5(8) . . ?
C17 N16 Zn6 125.5(7) . . ?
C15 N16 Zn6 117.0(7) . . ?
C24 C19 C20 116.7(8) . . ?
C24 C19 C9 121.2(8) . . ?
C20 C19 C9 122.1(8) . . ?
C18 C13 C14 120.0(9) 17 17 ?
C18 C13 C7 121.3(9) 17 . ?
C14 C13 C7 118.7(9) 17 . ?
C11 C10 C9 119.9(8) 17_556 . ?
C8 C9 C10 119.3(8) . . ?
C8 C9 C19 119.5(7) . . ?
C10 C9 C19 121.2(7) . . ?
C20 C21 N22 121.3(8) . . ?
C21 C20 C19 121.3(9) . . ?
C26 C25 C1 115.9(10) . . ?
C26 C25 C11 124.7(9) . . ?
C1 C25 C11 118.9(9) . . ?
C8 C7 C12 118.9(8) . 17_556 ?
C8 C7 C13 122.5(7) . . ?
C12 C7 C13 118.6(8) 17_556 . ?
C12 C11 C10 119.2(8) . 18_546 ?
C12 C11 C25 120.3(8) . . ?
C10 C11 C25 120.5(8) 18_546 . ?
C32 N33 C34 114.9(11) . . ?
C32 N33 Zn6 120.9(9) . . ?
C34 N33 Zn6 124.1(9) . . ?
C7 C8 C9 121.4(8) . . ?
C19 C24 C23 119.8(9) . . ?
C11 C12 C7 121.2(9) . 18_546 ?
N22 C23 C24 122.1(9) . . ?
C13 C18 C17 117.7(11) 18_545 . ?
N16 C17 C18 123.3(11) . . ?
N2 C27 C26 124.4(10) . . ?
C31 C30 C35 117.7(11) . . ?
C31 C30 C37 119.9(11) . . ?
C35 C30 C37 122.4(11) . . ?
C36 C37 C36 118.4(11) . 2_655 ?
C36 C37 C30 121.4(10) . . ?
C36 C37 C30 120.1(10) 2_655 . ?
C25 C26 C27 120.7(11) . . ?
N16 C15 C14 122.0(12) . . ?
C37 C36 C37 121.5(11) . 3_665 ?
C15 C14 C13 119.3(12) . 18_545 ?
N33 C32 C31 124.2(14) . . ?
C30 C31 C32 119.1(14) . . ?
C34 C35 C30 119.0(14) . . ?
C35 C34 N33 124.9(15) . . ?
N2 C29 C1 122.1(14) . . ?
C29 C1 C25 119.5(13) . . ?
C8S C5S C6S 126.0(14) . . ?
C8S C5S C4S 122.3(14) . . ?
C6S C5S C4S 111.5(12) . . ?
C3S C4S C5S 123.3(16) . . ?
C7S C6S C5S 120.7(14) . . ?
C4S C3S C2S 121.8(15) . . ?
C6S C7S C2S 123.0(17) . . ?
C3S C2S C7S 119.6(14) . . ?
C3S C2S C1S 118.8(15) . . ?
C7S C2S C1S 121.6(15) . . ?
C5B C6B C7B 120.0(15) . . ?
C4B C5B C6B 111.6(18) . . ?
C4B C5B C8B 124.1(17) . . ?
C6B C5B C8B 124.1(17) . . ?
C5B C4B C3B 128.0(18) . . ?
C2B C7B C6B 127.9(17) . . ?
C3B C2B C7B 112.0(15) . . ?
C3B C2B C1B 122.9(16) . . ?
C7B C2B C1B 125.0(16) . . ?
C2B C3B C4B 120.5(15) . . ?

_refine_diff_density_max         2.023
_refine_diff_density_min         -1.588
_refine_diff_density_rms         0.184



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

data_2_100K
_database_code_depnum_ccdc_archive 'CCDC 2452223'
loop_
_audit_author_name
_audit_author_address
'Javier Marti-Rujas'
;Politecnico di Milano
Italy
;
_audit_update_record             
;
2025-05-19 deposited with the CCDC.	2025-06-13 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C174 H144 I24 N24 O6 Zn12'
_chemical_formula_weight         6497.16

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'
O O 0.0492 0.0322 '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'

_space_group_crystal_system      trigonal
_space_group_IT_number           148
_space_group_name_H-M_alt        'R -3 :H'
_space_group_name_Hall           '-R 3'

_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'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'

_cell_length_a                   38.6352(9)
_cell_length_b                   38.6352(9)
_cell_length_c                   15.8231(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     20454.5(11)
_cell_formula_units_Z            3
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9771
_cell_measurement_theta_min      3.8460
_cell_measurement_theta_max      75.5050

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.582
_exptl_crystal_F_000             9108
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_exptl_absorpt_coefficient_mu    22.792
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.43824
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'PhotonJet (Cu) X-ray Source'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            23524
_diffrn_reflns_av_unetI/netI     0.0914
_diffrn_reflns_av_R_equivalents  0.1020
_diffrn_reflns_limit_h_min       -43
_diffrn_reflns_limit_h_max       45
_diffrn_reflns_limit_k_min       -47
_diffrn_reflns_limit_k_max       45
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         3.845
_diffrn_reflns_theta_max         76.750
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.903
_diffrn_measured_fraction_theta_full 0.984
_diffrn_reflns_Laue_measured_fraction_max 0.903
_diffrn_reflns_Laue_measured_fraction_full 0.984
_diffrn_reflns_point_group_measured_fraction_max 0.903
_diffrn_reflns_point_group_measured_fraction_full 0.984
_reflns_number_total             8653
_reflns_number_gt                6686
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_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)+(0.1321P)²+2507.1514P] 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         8653
_refine_ls_number_parameters     341
_refine_ls_number_restraints     5
_refine_ls_R_factor_all          0.1251
_refine_ls_R_factor_gt           0.1057
_refine_ls_wR_factor_ref         0.2961
_refine_ls_wR_factor_gt          0.2809
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_restrained_S_all      1.056
_refine_ls_shift/su_max          0.016
_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
I1 I 0.74215(3) 0.70234(3) 0.18114(6) 0.0311(3) Uani 1 1 d . . . . .
I4 I 0.42262(3) 0.49607(3) 0.89493(7) 0.0383(3) Uani 1 1 d . . . . .
I3 I 0.31407(3) 0.43101(3) 0.73262(8) 0.0399(3) Uani 1 1 d . . . . .
I2 I 0.73042(4) 0.76075(4) 0.41445(8) 0.0532(4) Uani 1 1 d . . . . .
Zn1 Zn 0.70177(6) 0.72215(5) 0.27721(12) 0.0246(4) Uani 1 1 d . . . . .
Zn2 Zn 0.37932(6) 0.49417(6) 0.77101(14) 0.0311(5) Uani 1 1 d . . . . .
N2 N 0.4139(4) 0.5132(4) 0.6632(9) 0.030(3) Uani 1 1 d . . . . .
N1 N 0.6482(4) 0.6715(3) 0.2991(8) 0.027(3) Uani 1 1 d . . . . .
N3 N 0.4205(3) 0.4048(4) 0.1274(8) 0.025(3) Uani 1 1 d . . . . .
N4 N 0.3650(4) 0.5385(4) 0.7812(10) 0.035(3) Uani 1 1 d . . . . .
C30 C 0.6020(4) 0.6022(4) 0.2775(9) 0.023(3) Uani 1 1 d . . . . .
H30 H 0.596535 0.577402 0.253783 0.028 Uiso 1 1 calc R U . . .
C26 C 0.5832(5) 0.6423(4) 0.3581(10) 0.031(3) Uani 1 1 d . . . . .
H26 H 0.563905 0.645543 0.388797 0.037 Uiso 1 1 calc R U . . .
C29 C 0.6390(4) 0.6361(4) 0.2654(10) 0.027(3) Uani 1 1 d . . . . .
H29 H 0.658375 0.634230 0.232009 0.032 Uiso 1 1 calc R U . . .
C27 C 0.6205(4) 0.6736(4) 0.3467(9) 0.025(3) Uani 1 1 d . . . . .
H27 H 0.627395 0.698210 0.373543 0.030 Uiso 1 1 calc R U . . .
C25 C 0.5732(4) 0.6047(4) 0.3241(9) 0.025(3) Uiso 1 1 d . . . . .
C11 C 0.4753(4) 0.5336(4) 0.4303(10) 0.028(3) Uani 1 1 d . . . . .
C9 C 0.5326(4) 0.5693(4) 0.3372(10) 0.026(3) Uani 1 1 d . . . . .
C14 C 0.4321(4) 0.4335(4) 0.2659(9) 0.025(3) Uiso 1 1 d . . . . .
H14 H 0.427423 0.429607 0.325026 0.030 Uiso 1 1 calc R U . . .
C17 C 0.4446(4) 0.4410(5) 0.0959(9) 0.026(3) Uani 1 1 d . . . . .
H17 H 0.449575 0.443469 0.036824 0.031 Uiso 1 1 calc R U . . .
C15 C 0.4150(5) 0.4020(5) 0.2126(10) 0.030(3) Uani 1 1 d . . . . .
H15 H 0.398129 0.376260 0.236050 0.036 Uiso 1 1 calc R U . . .
C7 C 0.4763(4) 0.5068(4) 0.2922(10) 0.027(3) Uani 1 1 d . . . . .
C19 C 0.4550(4) 0.5288(4) 0.5100(10) 0.026(3) Uani 1 1 d . . . . .
C13 C 0.4569(4) 0.4723(4) 0.2331(11) 0.029(3) Uani 1 1 d . . . . .
C8 C 0.5149(4) 0.5399(4) 0.2779(10) 0.027(3) Uani 1 1 d . . . . .
H8 H 0.528572 0.541599 0.226819 0.032 Uiso 1 1 calc R U . . .
C10 C 0.5138(4) 0.5658(4) 0.4155(10) 0.028(3) Uani 1 1 d . . . . .
H10 H 0.527349 0.585107 0.458456 0.034 Uiso 1 1 calc R U . . .
C21 C 0.4535(5) 0.5272(5) 0.6612(11) 0.033(3) Uani 1 1 d . . . . .
H21 H 0.467740 0.531896 0.712870 0.040 Uiso 1 1 calc R U . . .
C23 C 0.3955(5) 0.5085(5) 0.5890(11) 0.033(3) Uani 1 1 d . . . . .
H23 H 0.367556 0.499060 0.589895 0.040 Uiso 1 1 calc R U . . .
C20 C 0.4739(5) 0.5348(5) 0.5858(12) 0.036(4) Uani 1 1 d . . . . .
H20 H 0.501880 0.544443 0.586621 0.043 Uiso 1 1 calc R U . . .
C12 C 0.4573(5) 0.5054(4) 0.3691(12) 0.035(4) Uani 1 1 d . . . . .
H12 H 0.430919 0.483993 0.378544 0.042 Uiso 1 1 calc R U . . .
C18 C 0.4629(5) 0.4753(5) 0.1453(11) 0.033(3) Uani 1 1 d . . . . .
H18 H 0.479449 0.500596 0.119764 0.040 Uiso 1 1 calc R U . . .
C24 C 0.4138(5) 0.5164(5) 0.5125(12) 0.039(4) Uani 1 1 d . . . . .
H24 H 0.399370 0.513516 0.461976 0.047 Uiso 1 1 calc R U . . .
C35 C 0.3891(6) 0.5721(5) 0.8220(14) 0.046(5) Uani 1 1 d . . . . .
H35 H 0.412286 0.574468 0.848163 0.056 Uiso 1 1 calc R U . . .
C33 C 0.3327(6) 0.5356(6) 0.7406(13) 0.045(4) Uani 1 1 d . . . . .
H33 H 0.315174 0.511429 0.711970 0.054 Uiso 1 1 calc R U . . .
C31 C 0.3490(5) 0.6014(5) 0.7833(14) 0.042(4) Uani 1 1 d . . . . .
C37 C 0.3014(5) 0.6272(5) 0.7870(14) 0.046(5) Uani 1 1 d . . . . .
H37 H 0.279644 0.600521 0.787617 0.056 Uiso 1 1 calc R U . . .
C32 C 0.3243(6) 0.5661(6) 0.7392(15) 0.053(5) Uani 1 1 d . . . . .
H32 H 0.301908 0.563320 0.708541 0.063 Uiso 1 1 calc R U . . .
C38 C 0.3404(5) 0.6350(5) 0.7865(15) 0.049(5) Uani 1 1 d . . . . .
C36 C 0.3823(6) 0.6040(6) 0.8289(18) 0.061(7) Uani 1 1 d . . . . .
H36 H 0.399096 0.626746 0.862390 0.073 Uiso 1 1 calc R U . . .
O1 O 0.5014(5) 0.6222(5) 0.8448(10) 0.060 Uiso 1 1 d D U . . .
H1 H 0.497482 0.617914 0.792709 0.090 Uiso 1 1 calc DR U . . .
C1S C 0.4830(6) 0.6447(6) 0.8735(13) 0.050 Uiso 1 1 d D U . . .
H1SA H 0.467608 0.647350 0.827199 0.075 Uiso 1 1 calc DR U . . .
H1SB H 0.503772 0.671373 0.891782 0.075 Uiso 1 1 calc DR U . . .
H1SC H 0.465116 0.630794 0.921027 0.075 Uiso 1 1 calc DR 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 2.555(2) . ?
I4 Zn2 2.555(3) . ?
I3 Zn2 2.555(2) . ?
I2 Zn1 2.552(2) . ?
Zn1 N1 2.046(12) . ?
Zn1 N3 2.062(12) 15 ?
Zn2 N4 2.050(13) . ?
Zn2 N2 2.063(13) . ?
N2 C23 1.34(2) . ?
N2 C21 1.34(2) . ?
N1 C29 1.338(19) . ?
N1 C27 1.343(19) . ?
N3 C17 1.328(19) . ?
N3 C15 1.36(2) . ?
N4 C35 1.33(2) . ?
N4 C33 1.36(2) . ?
C30 C25 1.38(2) . ?
C30 C29 1.386(19) . ?
C26 C27 1.35(2) . ?
C26 C25 1.41(2) . ?
C25 C9 1.49(2) . ?
C11 C12 1.36(2) . ?
C11 C10 1.40(2) . ?
C11 C19 1.45(2) . ?
C9 C8 1.37(2) . ?
C9 C10 1.41(2) . ?
C14 C15 1.35(2) . ?
C14 C13 1.41(2) . ?
C17 C18 1.39(2) . ?
C7 C12 1.41(2) . ?
C7 C8 1.415(19) . ?
C7 C13 1.49(2) . ?
C19 C20 1.36(2) . ?
C19 C24 1.41(2) . ?
C13 C18 1.40(2) . ?
C21 C20 1.38(2) . ?
C23 C24 1.36(2) . ?
C35 C36 1.39(2) . ?
C33 C32 1.37(3) . ?
C31 C32 1.40(3) . ?
C31 C36 1.43(3) . ?
C31 C38 1.49(2) . ?
C37 C38 1.38(3) . ?
C37 C38 1.40(2) 3_565 ?
O1 C1S 1.445(16) . ?

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 N3 99.6(5) . 15 ?
N1 Zn1 I2 110.5(4) . . ?
N3 Zn1 I2 107.4(4) 15 . ?
N1 Zn1 I1 107.0(3) . . ?
N3 Zn1 I1 108.1(4) 15 . ?
I2 Zn1 I1 122.00(8) . . ?
N4 Zn2 N2 99.5(6) . . ?
N4 Zn2 I3 105.5(4) . . ?
N2 Zn2 I3 107.3(4) . . ?
N4 Zn2 I4 111.2(4) . . ?
N2 Zn2 I4 109.0(4) . . ?
I3 Zn2 I4 121.95(9) . . ?
C23 N2 C21 117.1(14) . . ?
C23 N2 Zn2 118.1(10) . . ?
C21 N2 Zn2 124.6(12) . . ?
C29 N1 C27 118.2(12) . . ?
C29 N1 Zn1 122.3(10) . . ?
C27 N1 Zn1 119.5(9) . . ?
C17 N3 C15 117.1(12) . . ?
C17 N3 Zn1 124.8(10) . 14_455 ?
C15 N3 Zn1 118.0(10) . 14_455 ?
C35 N4 C33 118.3(14) . . ?
C35 N4 Zn2 120.5(11) . . ?
C33 N4 Zn2 121.0(11) . . ?
C25 C30 C29 119.6(14) . . ?
C27 C26 C25 119.5(15) . . ?
N1 C29 C30 122.1(14) . . ?
N1 C27 C26 123.0(13) . . ?
C30 C25 C26 117.5(14) . . ?
C30 C25 C9 121.7(13) . . ?
C26 C25 C9 120.8(13) . . ?
C12 C11 C10 118.7(14) . . ?
C12 C11 C19 119.4(14) . . ?
C10 C11 C19 121.8(14) . . ?
C8 C9 C10 120.3(13) . . ?
C8 C9 C25 121.7(13) . . ?
C10 C9 C25 117.8(13) . . ?
C15 C14 C13 119.5(14) . . ?
N3 C17 C18 123.2(13) . . ?
C14 C15 N3 124.0(14) . . ?
C12 C7 C8 117.8(14) . . ?
C12 C7 C13 119.3(13) . . ?
C8 C7 C13 122.7(14) . . ?
C20 C19 C24 116.8(15) . . ?
C20 C19 C11 122.2(14) . . ?
C24 C19 C11 120.9(15) . . ?
C18 C13 C14 116.5(14) . . ?
C18 C13 C7 124.1(14) . . ?
C14 C13 C7 119.3(14) . . ?
C9 C8 C7 120.4(14) . . ?
C11 C10 C9 120.1(14) . . ?
N2 C21 C20 121.4(16) . . ?
N2 C23 C24 124.6(15) . . ?
C19 C20 C21 121.6(15) . . ?
C11 C12 C7 122.5(14) . . ?
C17 C18 C13 119.6(14) . . ?
C23 C24 C19 118.3(17) . . ?
N4 C35 C36 123.9(17) . . ?
N4 C33 C32 122.7(17) . . ?
C32 C31 C36 118.2(15) . . ?
C32 C31 C38 121.6(16) . . ?
C36 C31 C38 120.2(16) . . ?
C38 C37 C38 118.5(16) . 3_565 ?
C33 C32 C31 119.4(18) . . ?
C37 C38 C37 121.5(16) . 2_665 ?
C37 C38 C31 120.3(16) . . ?
C37 C38 C31 118.3(16) 2_665 . ?
C35 C36 C31 117.3(18) . . ?

_refine_diff_density_max         3.290
_refine_diff_density_min         -2.531
_refine_diff_density_rms         0.343



# start Validation Reply Form
_vrf_PLAT602_2_100K              
;
PROBLEM: Solvent Accessible VOID(S) in the Unit Cell ....          ! Check 
RESPONSE: Disordered solvent create the voids.
;
# end Validation Reply Form
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_2_150K
_database_code_depnum_ccdc_archive 'CCDC 2452231'
loop_
_audit_author_name
_audit_author_address
'Javier Marti-Rujas'
;Politecnico di Milano
Italy
;
_audit_update_record             
;
2025-05-19 deposited with the CCDC.	2025-06-13 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C174 H144 I24 N24 O6 Zn12'
_chemical_formula_weight         6497.16

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'
Zn Zn -1.5491 0.6778 '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'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      trigonal
_space_group_IT_number           148
_space_group_name_H-M_alt        'R -3 :H'
_space_group_name_Hall           '-R 3'

_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'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'

_cell_length_a                   38.7388(8)
_cell_length_b                   38.7388(8)
_cell_length_c                   15.9128(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     20680.9(9)
_cell_formula_units_Z            3
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9212
_cell_measurement_theta_min      3.9290
_cell_measurement_theta_max      73.3090

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.565
_exptl_crystal_F_000             9108
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_exptl_absorpt_coefficient_mu    22.542
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.37919
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'PhotonJet (Cu) X-ray Source'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            24167
_diffrn_reflns_av_unetI/netI     0.0866
_diffrn_reflns_av_R_equivalents  0.0952
_diffrn_reflns_limit_h_min       -45
_diffrn_reflns_limit_h_max       47
_diffrn_reflns_limit_k_min       -47
_diffrn_reflns_limit_k_max       44
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         3.953
_diffrn_reflns_theta_max         76.453
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.927
_diffrn_measured_fraction_theta_full 0.979
_diffrn_reflns_Laue_measured_fraction_max 0.927
_diffrn_reflns_Laue_measured_fraction_full 0.979
_diffrn_reflns_point_group_measured_fraction_max 0.927
_diffrn_reflns_point_group_measured_fraction_full 0.979
_reflns_number_total             8942
_reflns_number_gt                6911
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_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)+(0.1643P)²+105.8873P] 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         8942
_refine_ls_number_parameters     353
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0979
_refine_ls_R_factor_gt           0.0832
_refine_ls_wR_factor_ref         0.2495
_refine_ls_wR_factor_gt          0.2337
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_restrained_S_all      1.060
_refine_ls_shift/su_max          0.006
_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
I1 I 0.29754(2) 0.25882(2) 0.18306(4) 0.0389(2) Uani 1 1 d . . . . .
I2 I 0.50360(2) 0.57745(2) 0.89317(5) 0.0482(2) Uani 1 1 d . . . . .
I3 I 0.56871(2) 0.68563(2) 0.73296(5) 0.0482(2) Uani 1 1 d . . . . .
I4 I 0.23898(3) 0.27165(3) 0.41347(5) 0.0643(3) Uani 1 1 d . . . . .
Zn5 Zn 0.27799(3) 0.29972(3) 0.27743(7) 0.0292(3) Uani 1 1 d . . . . .
Zn6 Zn 0.50535(4) 0.62055(4) 0.76999(8) 0.0373(3) Uani 1 1 d . . . . .
N3 N 0.5943(2) 0.5803(2) 0.1285(5) 0.0307(16) Uani 1 1 d . . . . .
N2 N 0.3289(2) 0.3525(2) 0.3015(5) 0.0292(15) Uani 1 1 d . . . . .
N1 N 0.4873(2) 0.5865(3) 0.6637(6) 0.0378(18) Uani 1 1 d . . . . .
C17 C 0.3645(3) 0.3615(3) 0.2667(6) 0.0330(19) Uani 1 1 d . . . . .
H17 H 0.366419 0.342122 0.233469 0.040 Uiso 1 1 calc R U . . .
C23 C 0.5984(3) 0.5861(3) 0.2120(6) 0.037(2) Uani 1 1 d . . . . .
H23 H 0.624016 0.603698 0.234492 0.045 Uiso 1 1 calc R U . . .
C25 C 0.4716(3) 0.5453(3) 0.5112(6) 0.036(2) Uani 1 1 d . . . . .
C9 C 0.4665(3) 0.5247(3) 0.4303(6) 0.0325(19) Uani 1 1 d . . . . .
C11 C 0.4936(3) 0.5236(3) 0.2935(6) 0.035(2) Uani 1 1 d . . . . .
N4 N 0.4611(3) 0.6350(3) 0.7799(6) 0.043(2) Uani 1 1 d . . . . .
C12 C 0.4606(3) 0.4857(3) 0.2788(6) 0.0302(18) Uani 1 1 d . . . . .
H12 H 0.458401 0.472570 0.227021 0.036 Uiso 1 1 calc R U . . .
C8 C 0.4350(3) 0.4863(3) 0.4163(6) 0.0329(19) Uani 1 1 d . . . . .
H8 H 0.416115 0.472946 0.459693 0.040 Uiso 1 1 calc R U . . .
C19 C 0.5279(3) 0.5430(3) 0.2339(6) 0.0326(19) Uani 1 1 d . . . . .
C18 C 0.3983(3) 0.3987(3) 0.2792(6) 0.0293(18) Uani 1 1 d . . . . .
H18 H 0.423190 0.404211 0.256355 0.035 Uiso 1 1 calc R U . . .
C21 C 0.5583(3) 0.5554(3) 0.0983(6) 0.039(2) Uani 1 1 d . . . . .
H21 H 0.555686 0.550321 0.039546 0.047 Uiso 1 1 calc R U . . .
C15 C 0.3265(3) 0.3803(3) 0.3458(7) 0.038(2) Uani 1 1 d . . . . .
H15 H 0.301573 0.374030 0.369498 0.045 Uiso 1 1 calc R U . . .
C10 C 0.4953(3) 0.5428(3) 0.3687(6) 0.035(2) Uani 1 1 d . . . . .
H10 H 0.516879 0.569040 0.378030 0.042 Uiso 1 1 calc R U . . .
C30 C 0.4650(3) 0.5258(3) 0.5868(6) 0.038(2) Uani 1 1 d . . . . .
H30 H 0.455106 0.497880 0.587828 0.046 Uiso 1 1 calc R U . . .
C20 C 0.5241(3) 0.5364(3) 0.1475(6) 0.038(2) Uani 1 1 d . . . . .
H20 H 0.498783 0.519423 0.122803 0.046 Uiso 1 1 calc R U . . .
C24 C 0.5666(3) 0.5673(3) 0.2658(7) 0.042(2) Uani 1 1 d . . . . .
H24 H 0.570713 0.570693 0.324727 0.051 Uiso 1 1 calc R U . . .
C13 C 0.3957(2) 0.4273(3) 0.3242(6) 0.0287(18) Uani 1 1 d . . . . .
C29 C 0.4729(3) 0.5469(3) 0.6617(7) 0.039(2) Uani 1 1 d . . . . .
H29 H 0.467843 0.532829 0.713252 0.047 Uiso 1 1 calc R U . . .
C7 C 0.4308(3) 0.4671(3) 0.3398(6) 0.0325(19) Uani 1 1 d . . . . .
C14 C 0.3587(3) 0.4177(3) 0.3588(7) 0.039(2) Uani 1 1 d . . . . .
H14 H 0.355896 0.436818 0.390951 0.046 Uiso 1 1 calc R U . . .
C27 C 0.4924(3) 0.6048(3) 0.5897(7) 0.042(2) Uani 1 1 d . . . . .
H27 H 0.502156 0.632720 0.590319 0.050 Uiso 1 1 calc R U . . .
C26 C 0.4844(3) 0.5860(3) 0.5119(7) 0.045(2) Uani 1 1 d . . . . .
H26 H 0.487556 0.600241 0.461270 0.055 Uiso 1 1 calc R U . . .
C31 C 0.3989(3) 0.6513(3) 0.7837(9) 0.052(3) Uani 1 1 d . . . . .
C33 C 0.4635(4) 0.6664(4) 0.7396(9) 0.058(3) Uani 1 1 d . . . . .
H33 H 0.487204 0.683697 0.709861 0.069 Uiso 1 1 calc R U . . .
C38 C 0.3648(3) 0.6589(3) 0.7843(8) 0.048(3) Uani 1 1 d . . . . .
C35 C 0.4269(4) 0.6104(4) 0.8195(9) 0.057(3) Uani 1 1 d . . . . .
H35 H 0.423872 0.586716 0.844138 0.068 Uiso 1 1 calc R U . . .
C32 C 0.4330(4) 0.6744(4) 0.7398(10) 0.062(4) Uani 1 1 d . . . . .
H32 H 0.435691 0.696584 0.708772 0.075 Uiso 1 1 calc R U . . .
C36 C 0.3960(3) 0.6181(4) 0.8258(10) 0.061(4) Uani 1 1 d . . . . .
H36 H 0.373019 0.601257 0.858146 0.073 Uiso 1 1 calc R U . . .
C37 C 0.3259(3) 0.6274(3) 0.7849(8) 0.049(3) Uani 1 1 d . . . . .
H37 H 0.320737 0.600745 0.785661 0.059 Uiso 1 1 calc R U . . .
O1 O 0.3779(6) 0.4980(7) 0.8433(11) 0.133(6) Uiso 1 1 d D . . . .
H1 H 0.378788 0.483475 0.881536 0.199 Uiso 1 1 calc DR U . . .
C1S C 0.3540(9) 0.5150(9) 0.8709(16) 0.131(9) Uiso 1 1 d D . . . .
H1SA H 0.340844 0.518982 0.822288 0.197 Uiso 1 1 calc R U . . .
H1SB H 0.371197 0.540747 0.898195 0.197 Uiso 1 1 calc R U . . .
H1SC H 0.333837 0.496918 0.910912 0.197 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 Zn5 2.5571(14) . ?
I2 Zn6 2.5538(16) . ?
I3 Zn6 2.5574(16) . ?
I4 Zn5 2.5513(14) . ?
Zn5 N2 2.046(7) . ?
Zn5 N3 2.065(8) 14_455 ?
Zn6 N1 2.041(8) . ?
Zn6 N4 2.057(9) . ?
N3 C21 1.329(13) . ?
N3 C23 1.344(13) . ?
N2 C15 1.327(13) . ?
N2 C17 1.361(11) . ?
N1 C27 1.336(15) . ?
N1 C29 1.347(13) . ?
C17 C18 1.395(13) . ?
C23 C24 1.372(14) . ?
C25 C30 1.374(15) . ?
C25 C26 1.395(15) . ?
C25 C9 1.476(13) . ?
C9 C10 1.384(14) . ?
C9 C8 1.391(12) . ?
C11 C10 1.392(14) . ?
C11 C12 1.405(12) . ?
C11 C19 1.492(13) . ?
N4 C33 1.338(16) . ?
N4 C35 1.341(15) . ?
C12 C7 1.400(13) . ?
C8 C7 1.394(13) . ?
C19 C20 1.393(14) . ?
C19 C24 1.407(14) . ?
C18 C13 1.364(13) . ?
C21 C20 1.391(15) . ?
C15 C14 1.376(13) . ?
C30 C29 1.389(14) . ?
C13 C14 1.400(12) . ?
C13 C7 1.478(12) . ?
C27 C26 1.391(16) . ?
C31 C32 1.363(19) . ?
C31 C36 1.404(17) . ?
C31 C38 1.487(15) . ?
C33 C32 1.362(17) . ?
C38 C37 1.385(15) . ?
C38 C37 1.409(15) 2_665 ?
C35 C36 1.375(16) . ?
O1 C1S 1.449(18) . ?

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
N2 Zn5 N3 100.7(3) . 14_455 ?
N2 Zn5 I4 109.7(2) . . ?
N3 Zn5 I4 107.6(2) 14_455 . ?
N2 Zn5 I1 107.0(2) . . ?
N3 Zn5 I1 107.8(2) 14_455 . ?
I4 Zn5 I1 122.00(5) . . ?
N1 Zn6 N4 100.2(4) . . ?
N1 Zn6 I2 109.0(3) . . ?
N4 Zn6 I2 111.4(3) . . ?
N1 Zn6 I3 107.2(3) . . ?
N4 Zn6 I3 105.6(3) . . ?
I2 Zn6 I3 121.34(5) . . ?
C21 N3 C23 118.1(8) . . ?
C21 N3 Zn5 124.6(6) . 15 ?
C23 N3 Zn5 117.3(6) . 15 ?
C15 N2 C17 118.8(8) . . ?
C15 N2 Zn5 119.1(6) . . ?
C17 N2 Zn5 121.8(6) . . ?
C27 N1 C29 116.8(9) . . ?
C27 N1 Zn6 118.4(7) . . ?
C29 N1 Zn6 124.7(7) . . ?
N2 C17 C18 120.9(8) . . ?
N3 C23 C24 122.0(9) . . ?
C30 C25 C26 118.5(9) . . ?
C30 C25 C9 121.9(9) . . ?
C26 C25 C9 119.5(10) . . ?
C10 C9 C8 118.8(8) . . ?
C10 C9 C25 119.2(8) . . ?
C8 C9 C25 121.8(9) . . ?
C10 C11 C12 118.5(9) . . ?
C10 C11 C19 119.0(8) . . ?
C12 C11 C19 122.4(8) . . ?
C33 N4 C35 117.7(10) . . ?
C33 N4 Zn6 121.6(8) . . ?
C35 N4 Zn6 120.4(8) . . ?
C7 C12 C11 120.6(8) . . ?
C9 C8 C7 121.1(9) . . ?
C20 C19 C24 117.2(9) . . ?
C20 C19 C11 123.4(9) . . ?
C24 C19 C11 119.3(9) . . ?
C13 C18 C17 120.2(8) . . ?
N3 C21 C20 123.9(9) . . ?
N2 C15 C14 122.8(9) . . ?
C9 C10 C11 121.8(9) . . ?
C25 C30 C29 120.1(10) . . ?
C21 C20 C19 118.3(9) . . ?
C23 C24 C19 120.3(9) . . ?
C18 C13 C14 118.1(8) . . ?
C18 C13 C7 122.0(8) . . ?
C14 C13 C7 119.8(8) . . ?
N1 C29 C30 122.3(10) . . ?
C8 C7 C12 118.9(8) . . ?
C8 C7 C13 120.2(8) . . ?
C12 C7 C13 120.9(8) . . ?
C15 C14 C13 119.2(9) . . ?
N1 C27 C26 124.8(10) . . ?
C27 C26 C25 117.4(11) . . ?
C32 C31 C36 116.9(11) . . ?
C32 C31 C38 122.7(11) . . ?
C36 C31 C38 120.3(11) . . ?
N4 C33 C32 122.3(11) . . ?
C37 C38 C37 120.2(11) . 2_665 ?
C37 C38 C31 120.6(10) . . ?
C37 C38 C31 119.2(10) 2_665 . ?
N4 C35 C36 122.6(12) . . ?
C33 C32 C31 121.2(12) . . ?
C35 C36 C31 119.0(12) . . ?
C38 C37 C38 119.8(11) . 3_565 ?

_refine_diff_density_max         3.229
_refine_diff_density_min         -1.559
_refine_diff_density_rms         0.286


# start Validation Reply Form
_vrf_PLAT602_2_150K              
;
PROBLEM: Solvent Accessible VOID(S) in the Unit Cell ....          ! Check 
RESPONSE:Disordered solvent create the voids.
;
# end Validation Reply Form

