# Supplementary Information (SI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2024

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

data_1
_database_code_depnum_ccdc_archive 'CCDC 2349645'
loop_
_audit_author_name
_audit_author_address
'Yifang Zhang'
;Shanxi Normal University
China
;
_audit_update_record             
;
2024-04-19 deposited with the CCDC.	2024-09-09 downloaded from the CCDC.
;
_audit_creation_date             2024-04-18
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C26 H16 I2 N4 O4 Zn'
_chemical_formula_sum            'C26 H16 I2 N4 O4 Zn'
_chemical_formula_weight         767.60
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   10.1573(9)
_cell_length_b                   12.2406(11)
_cell_length_c                   12.6327(12)
_cell_angle_alpha                115.380(2)
_cell_angle_beta                 93.680(3)
_cell_angle_gamma                107.830(2)
_cell_volume                     1315.6(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    6488
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      24.956
_cell_measurement_theta_min      2.331
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    3.320
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.938
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             736
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0382
_diffrn_reflns_av_unetI/netI     0.0542
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            21144
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.288
_diffrn_reflns_theta_min         1.964
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3890
_reflns_number_total             6510
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.274
_refine_diff_density_min         -0.929
_refine_diff_density_rms         0.085
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.005
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     334
_refine_ls_number_reflns         6510
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1023
_refine_ls_R_factor_gt           0.0465
_refine_ls_restrained_S_all      1.005
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0292P)²+2.0797P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0805
_refine_ls_wR_factor_ref         0.0957
_refine_special_details          ?
_olex2_refinement_description    
;
1.a Secondary CH2 refined with riding coordinates:
 C19(H19A,H19B), C6(H6A,H6B)
1.b Aromatic/amide H refined with riding coordinates:
 C12(H12), C13(H13), C18(H18), C17(H17), C26(H26), C25(H25), C4(H4), C5(H5),
 C15(H15), C2(H2), C14(H14), C1(H1)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
I2 I 0.51672(4) 0.21667(4) 0.32831(3) 0.07077(13) Uani 1 1 d . . . . .
I1 I 0.08134(5) -0.05015(3) 0.26322(4) 0.08089(15) Uani 1 1 d . . . . .
Zn1 Zn 0.26731(6) 0.17700(5) 0.36723(5) 0.05028(15) Uani 1 1 d . . . . .
O2 O 0.0910(3) 0.7542(3) 0.4641(3) 0.0604(9) Uani 1 1 d . . . . .
O1 O 0.3456(4) 0.6493(3) 0.1804(3) 0.0667(10) Uani 1 1 d . . . . .
O4 O 0.6232(4) 0.7093(3) 1.0139(3) 0.0593(9) Uani 1 1 d . . . . .
N2 N 0.2180(4) 0.7037(3) 0.3214(3) 0.0434(9) Uani 1 1 d . . . . .
N4 N 0.3958(4) 0.6770(3) 0.9484(3) 0.0469(9) Uani 1 1 d . . . . .
N1 N 0.1921(4) 0.2938(3) 0.3214(3) 0.0475(9) Uani 1 1 d . . . . .
N3 N 0.2967(4) 0.2793(3) 0.5504(3) 0.0504(10) Uani 1 1 d . . . . .
O3 O 0.1686(4) 0.6439(3) 0.8832(4) 0.0896(13) Uani 1 1 d . . . . .
C9 C 0.4427(4) 0.9411(4) 0.4639(4) 0.0358(9) Uani 1 1 d . . . . .
C22 C 0.4787(4) 0.9357(4) 0.9914(4) 0.0404(10) Uani 1 1 d . . . . .
C10 C 0.4571(4) 0.8534(4) 0.3526(4) 0.0376(10) Uani 1 1 d . . . . .
C8 C 0.3168(4) 0.9131(4) 0.5040(4) 0.0392(10) Uani 1 1 d . . . . .
C23 C 0.3350(5) 0.8548(4) 0.9452(4) 0.0460(11) Uani 1 1 d . . . . .
C12 C 0.3058(5) 1.0004(4) 0.6128(4) 0.0449(11) Uani 1 1 d . . . . .
H12 H 0.2223 0.9814 0.6390 0.054 Uiso 1 1 calc R U . . .
C11 C 0.3384(5) 0.7289(4) 0.2765(4) 0.0463(11) Uani 1 1 d . . . . .
C16 C 0.3307(5) 0.4476(4) 0.7918(4) 0.0443(11) Uani 1 1 d . . . . .
C21 C 0.5809(5) 0.8902(4) 1.0187(4) 0.0425(10) Uani 1 1 d . . . . .
C7 C 0.1988(5) 0.7863(4) 0.4305(4) 0.0447(11) Uani 1 1 d . . . . .
C13 C 0.4187(5) 1.1173(4) 0.6842(4) 0.0460(11) Uani 1 1 d . . . . .
H13 H 0.4099 1.1761 0.7576 0.055 Uiso 1 1 calc R U . . .
C3 C 0.1289(4) 0.4732(4) 0.2695(4) 0.0433(10) Uani 1 1 d . . . . .
C18 C 0.2081(5) 0.2487(4) 0.6137(4) 0.0473(11) Uani 1 1 d . . . . .
H18 H 0.1326 0.1688 0.5759 0.057 Uiso 1 1 calc R U . . .
C20 C 0.5382(5) 0.7536(4) 0.9952(4) 0.0476(11) Uani 1 1 d . . . . .
C17 C 0.2225(5) 0.3303(4) 0.7340(4) 0.0471(11) Uani 1 1 d . . . . .
H17 H 0.1577 0.3046 0.7754 0.057 Uiso 1 1 calc R U . . .
C24 C 0.2905(5) 0.7190(4) 0.9238(4) 0.0553(12) Uani 1 1 d . . . . .
C26 C 0.2797(5) 1.0284(4) 0.9364(4) 0.0542(12) Uani 1 1 d . . . . .
H26 H 0.2125 1.0584 0.9175 0.065 Uiso 1 1 calc R U . . .
C25 C 0.2370(5) 0.9003(4) 0.9186(5) 0.0564(13) Uani 1 1 d . . . . .
H25 H 0.1417 0.8461 0.8886 0.068 Uiso 1 1 calc R U . . .
C4 C 0.1713(5) 0.3809(4) 0.1890(4) 0.0552(12) Uani 1 1 d . . . . .
H4 H 0.1794 0.3768 0.1146 0.066 Uiso 1 1 calc R U . . .
C5 C 0.2018(5) 0.2944(4) 0.2186(4) 0.0551(12) Uani 1 1 d . . . . .
H5 H 0.2311 0.2327 0.1626 0.066 Uiso 1 1 calc R U . . .
C19 C 0.3478(6) 0.5396(4) 0.9229(4) 0.0546(12) Uani 1 1 d . . . . .
H19A H 0.2578 0.5167 0.9453 0.066 Uiso 1 1 calc R U . . .
H19B H 0.4163 0.5297 0.9717 0.066 Uiso 1 1 calc R U . . .
C6 C 0.1017(5) 0.5764(4) 0.2466(4) 0.0509(12) Uani 1 1 d . . . . .
H6A H 0.0951 0.5531 0.1622 0.061 Uiso 1 1 calc R U . . .
H6B H 0.0122 0.5820 0.2656 0.061 Uiso 1 1 calc R U . . .
C15 C 0.4254(6) 0.4785(5) 0.7269(5) 0.0745(17) Uani 1 1 d . . . . .
H15 H 0.5023 0.5573 0.7632 0.089 Uiso 1 1 calc R U . . .
C2 C 0.1142(7) 0.4692(5) 0.3744(5) 0.0806(19) Uani 1 1 d . . . . .
H2 H 0.0825 0.5283 0.4309 0.097 Uiso 1 1 calc R U . . .
C14 C 0.4057(6) 0.3928(5) 0.6088(5) 0.0802(19) Uani 1 1 d . . . . .
H14 H 0.4719 0.4148 0.5668 0.096 Uiso 1 1 calc R U . . .
C1 C 0.1455(7) 0.3794(6) 0.3979(6) 0.085(2) Uani 1 1 d . . . . .
H1 H 0.1336 0.3786 0.4700 0.102 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
I2 Zn1 2.5508(7) . ?
I1 Zn1 2.5217(7) . ?
Zn1 N1 2.070(4) . ?
Zn1 N3 2.052(4) . ?
O2 C7 1.213(5) . ?
O1 C11 1.211(5) . ?
O4 C20 1.211(5) . ?
N2 C11 1.386(6) . ?
N2 C7 1.386(5) . ?
N2 C6 1.478(5) . ?
N4 C20 1.381(6) . ?
N4 C24 1.390(6) . ?
N4 C19 1.477(5) . ?
N1 C5 1.311(6) . ?
N1 C1 1.324(6) . ?
N3 C18 1.317(6) . ?
N3 C14 1.332(6) . ?
O3 C24 1.208(6) . ?
C9 C9 1.405(8) 2_676 ?
C9 C10 1.407(5) . ?
C9 C8 1.405(6) . ?
C22 C22 1.411(8) 2_677 ?
C22 C23 1.401(6) . ?
C22 C21 1.406(6) . ?
C10 C11 1.473(6) . ?
C10 C13 1.370(6) 2_676 ?
C8 C12 1.370(6) . ?
C8 C7 1.480(6) . ?
C23 C24 1.477(6) . ?
C23 C25 1.367(6) . ?
C12 H12 0.9300 . ?
C12 C13 1.390(6) . ?
C16 C17 1.354(6) . ?
C16 C19 1.511(6) . ?
C16 C15 1.373(7) . ?
C21 C20 1.478(6) . ?
C21 C26 1.366(6) 2_677 ?
C13 C10 1.370(6) 2_676 ?
C13 H13 0.9300 . ?
C3 C4 1.365(6) . ?
C3 C6 1.508(6) . ?
C3 C2 1.362(7) . ?
C18 H18 0.9300 . ?
C18 C17 1.381(6) . ?
C17 H17 0.9300 . ?
C26 C21 1.366(6) 2_677 ?
C26 H26 0.9300 . ?
C26 C25 1.403(6) . ?
C25 H25 0.9300 . ?
C4 H4 0.9300 . ?
C4 C5 1.373(6) . ?
C5 H5 0.9300 . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C15 H15 0.9300 . ?
C15 C14 1.363(7) . ?
C2 H2 0.9300 . ?
C2 C1 1.371(7) . ?
C14 H14 0.9300 . ?
C1 H1 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
I1 Zn1 I2 119.94(2) . . ?
N1 Zn1 I2 106.04(10) . . ?
N1 Zn1 I1 108.02(10) . . ?
N3 Zn1 I2 105.21(11) . . ?
N3 Zn1 I1 116.89(10) . . ?
N3 Zn1 N1 98.10(15) . . ?
C11 N2 C7 125.7(4) . . ?
C11 N2 C6 116.6(4) . . ?
C7 N2 C6 117.7(4) . . ?
C20 N4 C24 125.1(4) . . ?
C20 N4 C19 118.8(4) . . ?
C24 N4 C19 116.1(4) . . ?
C5 N1 Zn1 120.7(3) . . ?
C5 N1 C1 117.1(4) . . ?
C1 N1 Zn1 122.0(4) . . ?
C18 N3 Zn1 125.1(3) . . ?
C18 N3 C14 116.7(4) . . ?
C14 N3 Zn1 117.8(3) . . ?
C9 C9 C10 119.0(5) 2_676 . ?
C8 C9 C9 119.7(5) . 2_676 ?
C8 C9 C10 121.4(4) . . ?
C23 C22 C22 119.0(5) . 2_677 ?
C23 C22 C21 121.3(4) . . ?
C21 C22 C22 119.7(5) . 2_677 ?
C9 C10 C11 119.6(4) . . ?
C13 C10 C9 120.3(4) 2_676 . ?
C13 C10 C11 120.1(4) 2_676 . ?
C9 C8 C7 119.5(4) . . ?
C12 C8 C9 120.1(4) . . ?
C12 C8 C7 120.3(4) . . ?
C22 C23 C24 119.2(4) . . ?
C25 C23 C22 120.5(4) . . ?
C25 C23 C24 120.3(4) . . ?
C8 C12 H12 119.8 . . ?
C8 C12 C13 120.4(4) . . ?
C13 C12 H12 119.8 . . ?
O1 C11 N2 120.7(4) . . ?
O1 C11 C10 122.3(4) . . ?
N2 C11 C10 116.9(4) . . ?
C17 C16 C19 121.4(4) . . ?
C17 C16 C15 117.2(4) . . ?
C15 C16 C19 121.4(4) . . ?
C22 C21 C20 120.0(4) . . ?
C26 C21 C22 119.8(4) 2_677 . ?
C26 C21 C20 120.1(4) 2_677 . ?
O2 C7 N2 121.1(4) . . ?
O2 C7 C8 122.2(4) . . ?
N2 C7 C8 116.7(4) . . ?
C10 C13 C12 120.6(4) 2_676 . ?
C10 C13 H13 119.7 2_676 . ?
C12 C13 H13 119.7 . . ?
C4 C3 C6 122.7(4) . . ?
C2 C3 C4 116.5(4) . . ?
C2 C3 C6 120.8(4) . . ?
N3 C18 H18 118.7 . . ?
N3 C18 C17 122.7(4) . . ?
C17 C18 H18 118.7 . . ?
O4 C20 N4 120.9(4) . . ?
O4 C20 C21 122.3(4) . . ?
N4 C20 C21 116.8(4) . . ?
C16 C17 C18 120.3(4) . . ?
C16 C17 H17 119.8 . . ?
C18 C17 H17 119.8 . . ?
N4 C24 C23 117.6(4) . . ?
O3 C24 N4 119.9(4) . . ?
O3 C24 C23 122.5(5) . . ?
C21 C26 H26 119.7 2_677 . ?
C21 C26 C25 120.7(4) 2_677 . ?
C25 C26 H26 119.7 . . ?
C23 C25 C26 120.2(4) . . ?
C23 C25 H25 119.9 . . ?
C26 C25 H25 119.9 . . ?
C3 C4 H4 120.2 . . ?
C3 C4 C5 119.6(4) . . ?
C5 C4 H4 120.2 . . ?
N1 C5 C4 123.7(4) . . ?
N1 C5 H5 118.1 . . ?
C4 C5 H5 118.1 . . ?
N4 C19 C16 112.4(4) . . ?
N4 C19 H19A 109.1 . . ?
N4 C19 H19B 109.1 . . ?
C16 C19 H19A 109.1 . . ?
C16 C19 H19B 109.1 . . ?
H19A C19 H19B 107.9 . . ?
N2 C6 C3 110.1(3) . . ?
N2 C6 H6A 109.6 . . ?
N2 C6 H6B 109.6 . . ?
C3 C6 H6A 109.6 . . ?
C3 C6 H6B 109.6 . . ?
H6A C6 H6B 108.2 . . ?
C16 C15 H15 120.3 . . ?
C14 C15 C16 119.5(5) . . ?
C14 C15 H15 120.3 . . ?
C3 C2 H2 119.6 . . ?
C3 C2 C1 120.9(5) . . ?
C1 C2 H2 119.6 . . ?
N3 C14 C15 123.6(5) . . ?
N3 C14 H14 118.2 . . ?
C15 C14 H14 118.2 . . ?
N1 C1 C2 122.2(5) . . ?
N1 C1 H1 118.9 . . ?
C2 C1 H1 118.9 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Zn1 N1 C5 C4 -171.3(4) . . . . ?
Zn1 N1 C1 C2 170.7(5) . . . . ?
Zn1 N3 C18 C17 -170.6(3) . . . . ?
Zn1 N3 C14 C15 170.4(5) . . . . ?
N3 C18 C17 C16 0.3(7) . . . . ?
C9 C9 C10 C11 179.4(4) 2_676 . . . ?
C9 C9 C10 C13 0.2(7) 2_676 . . 2_676 ?
C9 C9 C8 C12 0.2(7) 2_676 . . . ?
C9 C9 C8 C7 -177.1(4) 2_676 . . . ?
C9 C10 C11 O1 -179.3(4) . . . . ?
C9 C10 C11 N2 -1.5(6) . . . . ?
C9 C8 C12 C13 0.1(6) . . . . ?
C9 C8 C7 O2 175.8(4) . . . . ?
C9 C8 C7 N2 -3.1(6) . . . . ?
C22 C22 C23 C24 178.3(5) 2_677 . . . ?
C22 C22 C23 C25 -0.9(8) 2_677 . . . ?
C22 C22 C21 C20 -176.9(5) 2_677 . . . ?
C22 C22 C21 C26 1.1(7) 2_677 . . 2_677 ?
C22 C23 C24 N4 -1.5(7) . . . . ?
C22 C23 C24 O3 -179.4(5) . . . . ?
C22 C23 C25 C26 0.6(7) . . . . ?
C22 C21 C20 O4 177.7(4) . . . . ?
C22 C21 C20 N4 -1.2(6) . . . . ?
C10 C9 C8 C12 -179.9(4) . . . . ?
C10 C9 C8 C7 2.8(6) . . . . ?
C8 C9 C10 C11 -0.5(6) . . . . ?
C8 C9 C10 C13 -179.7(4) . . . 2_676 ?
C8 C12 C13 C10 -0.4(7) . . . 2_676 ?
C23 C22 C21 C20 1.9(6) . . . . ?
C23 C22 C21 C26 179.9(4) . . . 2_677 ?
C12 C8 C7 O2 -1.5(7) . . . . ?
C12 C8 C7 N2 179.7(4) . . . . ?
C11 N2 C7 O2 -177.8(4) . . . . ?
C11 N2 C7 C8 1.1(6) . . . . ?
C11 N2 C6 C3 83.6(5) . . . . ?
C16 C15 C14 N3 1.2(10) . . . . ?
C21 C22 C23 C24 -0.6(7) . . . . ?
C21 C22 C23 C25 -179.7(4) . . . . ?
C21 C26 C25 C23 -0.5(8) 2_677 . . . ?
C7 N2 C11 O1 179.0(4) . . . . ?
C7 N2 C11 C10 1.1(6) . . . . ?
C7 N2 C6 C3 -95.2(5) . . . . ?
C7 C8 C12 C13 177.3(4) . . . . ?
C13 C10 C11 O1 -0.1(7) 2_676 . . . ?
C13 C10 C11 N2 177.7(4) 2_676 . . . ?
C3 C4 C5 N1 0.4(8) . . . . ?
C3 C2 C1 N1 0.6(11) . . . . ?
C18 N3 C14 C15 -2.7(9) . . . . ?
C20 N4 C24 O3 -179.7(5) . . . . ?
C20 N4 C24 C23 2.4(7) . . . . ?
C20 N4 C19 C16 -98.3(5) . . . . ?
C17 C16 C19 N4 -141.6(4) . . . . ?
C17 C16 C15 C14 1.2(8) . . . . ?
C24 N4 C20 O4 -180.0(4) . . . . ?
C24 N4 C20 C21 -1.1(6) . . . . ?
C24 N4 C19 C16 82.5(5) . . . . ?
C24 C23 C25 C26 -178.6(4) . . . . ?
C26 C21 C20 O4 -0.3(7) 2_677 . . . ?
C26 C21 C20 N4 -179.2(4) 2_677 . . . ?
C25 C23 C24 N4 177.7(4) . . . . ?
C25 C23 C24 O3 -0.2(8) . . . . ?
C4 C3 C6 N2 -106.3(5) . . . . ?
C4 C3 C2 C1 2.2(9) . . . . ?
C5 N1 C1 C2 -2.8(9) . . . . ?
C19 N4 C20 O4 0.9(6) . . . . ?
C19 N4 C20 C21 179.8(4) . . . . ?
C19 N4 C24 O3 -0.5(7) . . . . ?
C19 N4 C24 C23 -178.4(4) . . . . ?
C19 C16 C17 C18 179.1(4) . . . . ?
C19 C16 C15 C14 -179.8(5) . . . . ?
C6 N2 C11 O1 0.2(6) . . . . ?
C6 N2 C11 C10 -177.6(4) . . . . ?
C6 N2 C7 O2 1.0(6) . . . . ?
C6 N2 C7 C8 179.8(4) . . . . ?
C6 C3 C4 C5 176.4(4) . . . . ?
C6 C3 C2 C1 -176.8(6) . . . . ?
C15 C16 C17 C18 -1.9(7) . . . . ?
C15 C16 C19 N4 39.4(7) . . . . ?
C2 C3 C4 C5 -2.6(7) . . . . ?
C2 C3 C6 N2 72.6(6) . . . . ?
C14 N3 C18 C17 1.9(7) . . . . ?
C1 N1 C5 C4 2.4(8) . . . . ?


_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_mo_20221103_5_0m
_database_code_depnum_ccdc_archive 'CCDC 2349646'
loop_
_audit_author_name
_audit_author_address
'Yifang Zhang'
;Shanxi Normal University
China
;
_audit_update_record             
;
2024-04-19 deposited with the CCDC.	2024-09-09 downloaded from the CCDC.
;
_audit_creation_date             2023-09-26
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C52 H32 I4 N8 O8 Zn2, C3 H7 N O'
_chemical_formula_sum            'C55 H39 I4 N9 O9 Zn2'
_chemical_formula_weight         1608.29
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   25.3483(17)
_cell_length_b                   13.9149(8)
_cell_length_c                   16.2708(10)
_cell_angle_alpha                90
_cell_angle_beta                 103.754(3)
_cell_angle_gamma                90
_cell_volume                     5574.5(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9872
_cell_measurement_temperature    293.15
_cell_measurement_theta_max      24.626
_cell_measurement_theta_min      2.234
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    3.140
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6670
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.916
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3104
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0570
_diffrn_reflns_av_unetI/netI     0.0445
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            50128
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.284
_diffrn_reflns_theta_min         2.235
_diffrn_ambient_temperature      293.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4573
_reflns_number_total             6898
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_refine_diff_density_max         1.426
_refine_diff_density_min         -1.228
_refine_diff_density_rms         0.105
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.961
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     381
_refine_ls_number_reflns         6898
_refine_ls_number_restraints     57
_refine_ls_R_factor_all          0.0870
_refine_ls_R_factor_gt           0.0445
_refine_ls_restrained_S_all      0.979
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1268
_refine_ls_wR_factor_ref         0.1501
_refine_special_details          ?
_olex2_refinement_description    
;
1. Restrained distances
 C29-O5
 1.22 with sigma of 0.02
 C29-N5
 1.36 with sigma of 0.02
 N5-C28
 1.45 with sigma of 0.02
 N5-C27
 1.46 with sigma of 0.02
 C29-C28
 2.46 with sigma of 0.04
 C29-C27
 2.45 with sigma of 0.04
 N5-C28 \\sim N5-C27
 with sigma of 0.02
2. Restrained planarity
 C29, O5, N5, C28, C27
 with sigma of 0.1
3. Uiso/Uaniso restraints and constraints
C29 \\sim O5 \\sim N5 \\sim C28 \\sim C27: within 2A with sigma of 0.04 and
sigma for terminal atoms of 0.08 within 2A
C28 \\sim C29 \\sim O5 \\sim N5 \\sim C27: within 2A with sigma of 0.01 and
sigma for terminal atoms of 0.02 within 2A
4. Rigid body (RIGU) restrains
 C29, O5, N5, C28, C27
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Fixed Sof: C29(0.5) H29(0.5) O5(0.5) N5(0.5) C28(0.5) H28A(0.5) H28B(0.5)
 H28C(0.5) C27(0.5) H27A(0.5) H27B(0.5) H27C(0.5)
6.a Secondary CH2 refined with riding coordinates:
 C21(H21A,H21B), C6(H6A,H6B)
6.b Aromatic/amide H refined with riding coordinates:
 C23(H23), C5(H5), C24(H24), C26(H26), C3(H3), C18(H18), C25(H25), C17(H17),
 C1(H1), C2(H2), C15(H15), C14(H14), C29(H29)
6.c Idealised Me refined as rotating group:
 C28(H28A,H28B,H28C), C27(H27A,H27B,H27C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.81534(2) 0.27230(4) 0.32124(3) 0.03278(15) Uani 1 1 d . . . . .
O4 O 0.38104(16) 0.4835(3) 0.4570(2) 0.0532(10) Uani 1 1 d . . . . .
O3 O 0.32492(16) 0.1803(3) 0.4914(3) 0.0597(11) Uani 1 1 d . . . . .
O1 O 0.59970(15) 0.2992(3) 0.3077(3) 0.0572(11) Uani 1 1 d . . . . .
O2 O 0.55227(17) -0.0014(3) 0.3647(3) 0.0650(12) Uani 1 1 d . . . . .
N1 N 0.76271(15) 0.1962(3) 0.3767(2) 0.0329(8) Uani 1 1 d . . . . .
N4 N 0.32826(15) 0.3294(3) 0.7370(2) 0.0323(8) Uani 1 1 d . . . . .
N2 N 0.57377(15) 0.1489(3) 0.3309(2) 0.0375(9) Uani 1 1 d . . . . .
N3 N 0.35272(16) 0.3312(3) 0.4720(2) 0.0363(9) Uani 1 1 d . . . . .
C23 C 0.31382(18) 0.3190(3) 0.6530(3) 0.0323(10) Uani 1 1 d . . . . .
H23 H 0.296794 0.262248 0.631083 0.039 Uiso 1 1 calc R U . . .
C5 C 0.71182(18) 0.1824(3) 0.3305(3) 0.0349(10) Uani 1 1 d . . . . .
H5 H 0.701784 0.210823 0.277279 0.042 Uiso 1 1 calc R U . . .
C4 C 0.67388(18) 0.1286(3) 0.3577(3) 0.0337(10) Uani 1 1 d . . . . .
C22 C 0.32283(17) 0.3879(3) 0.5975(3) 0.0313(10) Uani 1 1 d . . . . .
C9 C 0.48530(17) 0.2218(3) 0.3875(3) 0.0313(10) Uani 1 1 d . . . . .
C8 C 0.49310(18) 0.1221(4) 0.3862(3) 0.0348(10) Uani 1 1 d . . . . .
C24 C 0.3529(2) 0.4114(3) 0.7684(3) 0.0394(11) Uani 1 1 d . . . . .
H24 H 0.363367 0.419098 0.826818 0.047 Uiso 1 1 calc R U . . .
C26 C 0.3479(2) 0.4718(4) 0.6305(3) 0.0406(11) Uani 1 1 d . . . . .
H26 H 0.354642 0.519896 0.594617 0.049 Uiso 1 1 calc R U . . .
C13 C 0.43442(19) 0.3581(4) 0.4195(3) 0.0373(11) Uani 1 1 d . . . . .
C3 C 0.6887(2) 0.0902(4) 0.4370(3) 0.0426(12) Uani 1 1 d . . . . .
H3 H 0.664051 0.053576 0.457794 0.051 Uiso 1 1 calc R U . . .
C12 C 0.44103(18) 0.2581(3) 0.4150(3) 0.0322(10) Uani 1 1 d . . . . .
C10 C 0.52147(18) 0.2859(3) 0.3624(3) 0.0357(11) Uani 1 1 d . . . . .
C20 C 0.3576(2) 0.2325(4) 0.4697(3) 0.0408(11) Uani 1 1 d . . . . .
C16 C 0.40459(18) 0.1937(4) 0.4400(3) 0.0350(11) Uani 1 1 d . . . . .
C18 C 0.4574(2) 0.0602(4) 0.4106(3) 0.0432(12) Uani 1 1 d . . . . .
H18 H 0.462912 -0.005793 0.409592 0.052 Uiso 1 1 calc R U . . .
C11 C 0.56782(19) 0.2475(4) 0.3317(3) 0.0419(12) Uani 1 1 d . . . . .
C21 C 0.30658(19) 0.3705(4) 0.5034(3) 0.0398(11) Uani 1 1 d . . . . .
H21A H 0.276478 0.325547 0.490557 0.048 Uiso 1 1 calc R U . . .
H21B H 0.294559 0.430394 0.474482 0.048 Uiso 1 1 calc R U . . .
C25 C 0.3633(2) 0.4842(4) 0.7179(3) 0.0467(13) Uani 1 1 d . . . . .
H25 H 0.380147 0.540566 0.741287 0.056 Uiso 1 1 calc R U . . .
C19 C 0.3882(2) 0.3973(4) 0.4502(3) 0.0402(12) Uani 1 1 d . . . . .
C17 C 0.4130(2) 0.0969(4) 0.4368(3) 0.0422(12) Uani 1 1 d . . . . .
H17 H 0.388578 0.054766 0.452340 0.051 Uiso 1 1 calc R U . . .
C1 C 0.7763(2) 0.1579(4) 0.4538(3) 0.0396(11) Uani 1 1 d . . . . .
H1 H 0.811465 0.166865 0.486401 0.048 Uiso 1 1 calc R U . . .
C7 C 0.5412(2) 0.0821(4) 0.3608(3) 0.0406(12) Uani 1 1 d . . . . .
C2 C 0.7406(2) 0.1060(4) 0.4867(3) 0.0446(12) Uani 1 1 d . . . . .
H2 H 0.750796 0.081669 0.541451 0.054 Uiso 1 1 calc R U . . .
C15 C 0.5140(2) 0.3828(4) 0.3671(3) 0.0447(12) Uani 1 1 d . . . . .
H15 H 0.538106 0.424755 0.350557 0.054 Uiso 1 1 calc R U . . .
C14 C 0.4708(2) 0.4195(4) 0.3963(3) 0.0452(13) Uani 1 1 d . . . . .
H14 H 0.466570 0.485576 0.400164 0.054 Uiso 1 1 calc R U . . .
C6 C 0.61930(19) 0.1110(4) 0.2983(3) 0.0432(12) Uani 1 1 d . . . . .
H6A H 0.618666 0.141022 0.244305 0.052 Uiso 1 1 calc R U . . .
H6B H 0.614346 0.042444 0.288852 0.052 Uiso 1 1 calc R U . . .
I1 I 0.90510(2) 0.29354(3) 0.42838(2) 0.05641(15) Uani 1 1 d . . . . .
I2 I 0.76689(2) 0.41596(3) 0.24237(3) 0.06462(17) Uani 1 1 d . . . . .
C29 C 0.4979(9) 0.2684(7) 0.7542(14) 0.071(3) Uani 0.5 1 d D U P A -1
H29 H 0.519914 0.263247 0.808542 0.085 Uiso 0.5 1 calc R U P A -1
O5 O 0.4720(6) 0.1964(12) 0.7119(11) 0.167(6) Uani 0.5 1 d D U P A -1
N5 N 0.4896(6) 0.3482(11) 0.7119(8) 0.111(4) Uani 0.5 1 d D U P A -1
C28 C 0.5114(12) 0.4259(12) 0.7679(18) 0.131(7) Uani 0.5 1 d D U P A -1
H28A H 0.515874 0.405377 0.825483 0.197 Uiso 0.5 1 calc R U P A -1
H28B H 0.487028 0.479609 0.756941 0.197 Uiso 0.5 1 calc R U P A -1
H28C H 0.546054 0.444512 0.758705 0.197 Uiso 0.5 1 calc R U P A -1
C27 C 0.4584(8) 0.3472(18) 0.6289(10) 0.144(7) Uani 0.5 1 d D U P A -1
H27A H 0.481011 0.361603 0.590912 0.216 Uiso 0.5 1 calc R U P A -1
H27B H 0.430116 0.394491 0.622662 0.216 Uiso 0.5 1 calc R U P A -1
H27C H 0.442439 0.284734 0.616055 0.216 Uiso 0.5 1 calc R U P A -1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 N1 2.071(4) . ?
Zn1 N4 2.051(4) 8 ?
Zn1 I1 2.5332(6) . ?
Zn1 I2 2.5301(6) . ?
O4 C19 1.222(6) . ?
O3 C20 1.216(6) . ?
O1 C11 1.213(6) . ?
O2 C7 1.193(6) . ?
N1 C5 1.344(6) . ?
N1 C1 1.331(6) . ?
N4 C23 1.335(5) . ?
N4 C24 1.343(6) . ?
N2 C11 1.381(7) . ?
N2 C7 1.405(6) . ?
N2 C6 1.477(6) . ?
N3 C20 1.380(7) . ?
N3 C21 1.487(6) . ?
N3 C19 1.391(6) . ?
C23 H23 0.9300 . ?
C23 C22 1.373(6) . ?
C5 H5 0.9300 . ?
C5 C4 1.373(6) . ?
C4 C3 1.365(7) . ?
C4 C6 1.507(7) . ?
C22 C26 1.376(7) . ?
C22 C21 1.508(6) . ?
C9 C8 1.402(7) . ?
C9 C12 1.398(6) . ?
C9 C10 1.407(6) . ?
C8 C18 1.374(6) . ?
C8 C7 1.486(7) . ?
C24 H24 0.9300 . ?
C24 C25 1.369(7) . ?
C26 H26 0.9300 . ?
C26 C25 1.393(7) . ?
C13 C12 1.406(7) . ?
C13 C19 1.482(7) . ?
C13 C14 1.374(7) . ?
C3 H3 0.9300 . ?
C3 C2 1.388(7) . ?
C12 C16 1.413(6) . ?
C10 C11 1.481(7) . ?
C10 C15 1.366(7) . ?
C20 C16 1.489(7) . ?
C16 C17 1.367(7) . ?
C18 H18 0.9300 . ?
C18 C17 1.392(7) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C25 H25 0.9300 . ?
C17 H17 0.9300 . ?
C1 H1 0.9300 . ?
C1 C2 1.364(7) . ?
C2 H2 0.9300 . ?
C15 H15 0.9300 . ?
C15 C14 1.389(7) . ?
C14 H14 0.9300 . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C29 H29 0.9300 . ?
C29 O5 1.302(15) . ?
C29 N5 1.297(15) . ?
N5 C28 1.437(13) . ?
N5 C27 1.393(12) . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Zn1 I1 109.03(11) . . ?
N1 Zn1 I2 109.86(11) . . ?
N4 Zn1 N1 99.23(15) 8 . ?
N4 Zn1 I1 106.30(11) 8 . ?
N4 Zn1 I2 109.97(10) 8 . ?
I2 Zn1 I1 120.34(3) . . ?
C5 N1 Zn1 117.5(3) . . ?
C1 N1 Zn1 124.5(3) . . ?
C1 N1 C5 118.0(4) . . ?
C23 N4 Zn1 124.1(3) . 8_456 ?
C23 N4 C24 118.1(4) . . ?
C24 N4 Zn1 117.7(3) . 8_456 ?
C11 N2 C7 125.4(4) . . ?
C11 N2 C6 117.0(4) . . ?
C7 N2 C6 117.5(4) . . ?
C20 N3 C21 117.3(4) . . ?
C20 N3 C19 125.7(4) . . ?
C19 N3 C21 117.0(4) . . ?
N4 C23 H23 118.3 . . ?
N4 C23 C22 123.3(4) . . ?
C22 C23 H23 118.3 . . ?
N1 C5 H5 118.3 . . ?
N1 C5 C4 123.4(4) . . ?
C4 C5 H5 118.3 . . ?
C5 C4 C6 119.3(4) . . ?
C3 C4 C5 117.5(4) . . ?
C3 C4 C6 123.2(4) . . ?
C23 C22 C26 118.0(4) . . ?
C23 C22 C21 120.6(4) . . ?
C26 C22 C21 121.4(4) . . ?
C8 C9 C10 121.3(4) . . ?
C12 C9 C8 119.2(4) . . ?
C12 C9 C10 119.5(4) . . ?
C9 C8 C7 120.2(4) . . ?
C18 C8 C9 120.7(5) . . ?
C18 C8 C7 119.1(5) . . ?
N4 C24 H24 118.7 . . ?
N4 C24 C25 122.6(5) . . ?
C25 C24 H24 118.7 . . ?
C22 C26 H26 120.2 . . ?
C22 C26 C25 119.6(5) . . ?
C25 C26 H26 120.2 . . ?
C12 C13 C19 119.7(4) . . ?
C14 C13 C12 120.4(4) . . ?
C14 C13 C19 120.0(5) . . ?
C4 C3 H3 120.0 . . ?
C4 C3 C2 119.9(4) . . ?
C2 C3 H3 120.0 . . ?
C9 C12 C13 119.2(4) . . ?
C9 C12 C16 119.5(4) . . ?
C13 C12 C16 121.2(4) . . ?
C9 C10 C11 119.5(4) . . ?
C15 C10 C9 120.0(4) . . ?
C15 C10 C11 120.4(4) . . ?
O3 C20 N3 120.9(5) . . ?
O3 C20 C16 122.1(5) . . ?
N3 C20 C16 117.0(4) . . ?
C12 C16 C20 119.4(4) . . ?
C17 C16 C12 119.7(4) . . ?
C17 C16 C20 120.9(4) . . ?
C8 C18 H18 120.2 . . ?
C8 C18 C17 119.6(5) . . ?
C17 C18 H18 120.2 . . ?
O1 C11 N2 120.2(5) . . ?
O1 C11 C10 122.5(5) . . ?
N2 C11 C10 117.3(4) . . ?
N3 C21 C22 111.1(4) . . ?
N3 C21 H21A 109.4 . . ?
N3 C21 H21B 109.4 . . ?
C22 C21 H21A 109.4 . . ?
C22 C21 H21B 109.4 . . ?
H21A C21 H21B 108.0 . . ?
C24 C25 C26 118.3(5) . . ?
C24 C25 H25 120.8 . . ?
C26 C25 H25 120.8 . . ?
O4 C19 N3 120.4(5) . . ?
O4 C19 C13 122.6(4) . . ?
N3 C19 C13 117.0(5) . . ?
C16 C17 C18 121.2(4) . . ?
C16 C17 H17 119.4 . . ?
C18 C17 H17 119.4 . . ?
N1 C1 H1 118.8 . . ?
N1 C1 C2 122.3(5) . . ?
C2 C1 H1 118.8 . . ?
O2 C7 N2 120.8(5) . . ?
O2 C7 C8 123.2(4) . . ?
N2 C7 C8 115.9(4) . . ?
C3 C2 H2 120.6 . . ?
C1 C2 C3 118.8(5) . . ?
C1 C2 H2 120.6 . . ?
C10 C15 H15 119.6 . . ?
C10 C15 C14 120.8(5) . . ?
C14 C15 H15 119.6 . . ?
C13 C14 C15 120.0(5) . . ?
C13 C14 H14 120.0 . . ?
C15 C14 H14 120.0 . . ?
N2 C6 C4 112.9(4) . . ?
N2 C6 H6A 109.0 . . ?
N2 C6 H6B 109.0 . . ?
C4 C6 H6A 109.0 . . ?
C4 C6 H6B 109.0 . . ?
H6A C6 H6B 107.8 . . ?
O5 C29 H29 123.8 . . ?
N5 C29 H29 123.8 . . ?
N5 C29 O5 112.4(19) . . ?
C29 N5 C28 108.6(13) . . ?
C29 N5 C27 119.2(17) . . ?
C27 N5 C28 131.8(17) . . ?
N5 C28 H28A 109.5 . . ?
N5 C28 H28B 109.5 . . ?
N5 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
N5 C27 H27A 109.5 . . ?
N5 C27 H27B 109.5 . . ?
N5 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Zn1 N1 C5 C4 176.0(4) . . . . ?
Zn1 N1 C1 C2 -178.1(4) . . . . ?
Zn1 N4 C23 C22 -179.9(3) 8_456 . . . ?
Zn1 N4 C24 C25 -179.7(4) 8_456 . . . ?
O3 C20 C16 C12 179.6(5) . . . . ?
O3 C20 C16 C17 -0.6(8) . . . . ?
N1 C5 C4 C3 2.3(7) . . . . ?
N1 C5 C4 C6 -175.2(4) . . . . ?
N1 C1 C2 C3 2.0(8) . . . . ?
N4 C23 C22 C26 -0.1(7) . . . . ?
N4 C23 C22 C21 178.6(4) . . . . ?
N4 C24 C25 C26 -0.6(8) . . . . ?
N3 C20 C16 C12 -0.7(6) . . . . ?
N3 C20 C16 C17 179.1(4) . . . . ?
C23 N4 C24 C25 0.5(7) . . . . ?
C23 C22 C26 C25 0.0(7) . . . . ?
C23 C22 C21 N3 -93.8(5) . . . . ?
C5 N1 C1 C2 -0.1(7) . . . . ?
C5 C4 C3 C2 -0.3(7) . . . . ?
C5 C4 C6 N2 -119.7(5) . . . . ?
C4 C3 C2 C1 -1.7(8) . . . . ?
C22 C26 C25 C24 0.3(8) . . . . ?
C9 C8 C18 C17 0.0(7) . . . . ?
C9 C8 C7 O2 174.0(5) . . . . ?
C9 C8 C7 N2 -6.1(7) . . . . ?
C9 C12 C16 C20 179.7(4) . . . . ?
C9 C12 C16 C17 -0.1(7) . . . . ?
C9 C10 C11 O1 178.6(5) . . . . ?
C9 C10 C11 N2 -1.2(7) . . . . ?
C9 C10 C15 C14 -0.2(8) . . . . ?
C8 C9 C12 C13 177.5(4) . . . . ?
C8 C9 C12 C16 -0.8(6) . . . . ?
C8 C9 C10 C11 1.8(7) . . . . ?
C8 C9 C10 C15 -177.7(4) . . . . ?
C8 C18 C17 C16 -1.0(8) . . . . ?
C24 N4 C23 C22 -0.1(7) . . . . ?
C26 C22 C21 N3 84.9(6) . . . . ?
C13 C12 C16 C20 1.4(7) . . . . ?
C13 C12 C16 C17 -178.4(4) . . . . ?
C3 C4 C6 N2 63.0(6) . . . . ?
C12 C9 C8 C18 0.9(7) . . . . ?
C12 C9 C8 C7 -177.3(4) . . . . ?
C12 C9 C10 C11 -178.9(4) . . . . ?
C12 C9 C10 C15 1.7(7) . . . . ?
C12 C13 C19 O4 178.5(5) . . . . ?
C12 C13 C19 N3 -1.0(7) . . . . ?
C12 C13 C14 C15 1.0(8) . . . . ?
C12 C16 C17 C18 1.1(7) . . . . ?
C10 C9 C8 C18 -179.8(4) . . . . ?
C10 C9 C8 C7 2.0(7) . . . . ?
C10 C9 C12 C13 -1.9(7) . . . . ?
C10 C9 C12 C16 179.8(4) . . . . ?
C10 C15 C14 C13 -1.2(8) . . . . ?
C20 N3 C21 C22 91.2(5) . . . . ?
C20 N3 C19 O4 -177.7(5) . . . . ?
C20 N3 C19 C13 1.8(7) . . . . ?
C20 C16 C17 C18 -178.7(5) . . . . ?
C18 C8 C7 O2 -4.3(8) . . . . ?
C18 C8 C7 N2 175.6(4) . . . . ?
C11 N2 C7 O2 -173.1(5) . . . . ?
C11 N2 C7 C8 7.0(7) . . . . ?
C11 N2 C6 C4 71.7(6) . . . . ?
C11 C10 C15 C14 -179.6(5) . . . . ?
C21 N3 C20 O3 1.0(7) . . . . ?
C21 N3 C20 C16 -178.8(4) . . . . ?
C21 N3 C19 O4 0.1(7) . . . . ?
C21 N3 C19 C13 179.6(4) . . . . ?
C21 C22 C26 C25 -178.7(4) . . . . ?
C19 N3 C20 O3 178.8(5) . . . . ?
C19 N3 C20 C16 -1.0(7) . . . . ?
C19 N3 C21 C22 -86.8(5) . . . . ?
C19 C13 C12 C9 -178.8(4) . . . . ?
C19 C13 C12 C16 -0.5(7) . . . . ?
C19 C13 C14 C15 -179.7(5) . . . . ?
C1 N1 C5 C4 -2.1(7) . . . . ?
C7 N2 C11 O1 176.7(5) . . . . ?
C7 N2 C11 C10 -3.5(7) . . . . ?
C7 N2 C6 C4 -106.5(5) . . . . ?
C7 C8 C18 C17 178.3(5) . . . . ?
C15 C10 C11 O1 -2.0(8) . . . . ?
C15 C10 C11 N2 178.2(5) . . . . ?
C14 C13 C12 C9 0.6(7) . . . . ?
C14 C13 C12 C16 178.9(5) . . . . ?
C14 C13 C19 O4 -0.9(8) . . . . ?
C14 C13 C19 N3 179.6(5) . . . . ?
C6 N2 C11 O1 -1.2(7) . . . . ?
C6 N2 C11 C10 178.6(4) . . . . ?
C6 N2 C7 O2 4.8(7) . . . . ?
C6 N2 C7 C8 -175.0(4) . . . . ?
C6 C4 C3 C2 177.1(5) . . . . ?
O5 C29 N5 C28 169.9(17) . . . . ?
O5 C29 N5 C27 -4(2) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 2349648'
loop_
_audit_author_name
_audit_author_address
'Yifang Zhang'
;Shanxi Normal University
China
;
_audit_update_record             
;
2024-04-19 deposited with the CCDC.	2024-09-09 downloaded from the CCDC.
;
_audit_creation_date             2023-10-28
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C52 H32 I4 N8 O8 Zn2, C5 H9 N O'
_chemical_formula_sum            'C57 H41 I4 N9 O9 Zn2'
_chemical_formula_weight         1634.33
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   25.494(3)
_cell_length_b                   13.9506(19)
_cell_length_c                   16.205(2)
_cell_angle_alpha                90
_cell_angle_beta                 102.081(5)
_cell_angle_gamma                90
_cell_volume                     5636.0(13)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9927
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.992
_cell_measurement_theta_min      2.212
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    3.108
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.926
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3160
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0448
_diffrn_reflns_av_unetI/netI     0.0315
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            50537
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.317
_diffrn_reflns_theta_min         2.211
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5092
_reflns_number_total             6992
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.580
_refine_diff_density_min         -1.230
_refine_diff_density_rms         0.094
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.932
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     397
_refine_ls_number_reflns         6992
_refine_ls_number_restraints     90
_refine_ls_R_factor_all          0.0629
_refine_ls_R_factor_gt           0.0373
_refine_ls_restrained_S_all      0.928
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1142
_refine_ls_wR_factor_ref         0.1334
_refine_special_details          ?
_olex2_refinement_description    
;
1. Uiso/Uaniso restraints and constraints
O5 \\sim C30 \\sim N5 \\sim C29 \\sim C27 \\sim C31 \\sim C32: within 2A with
sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
2. Rigid body (RIGU) restrains
 C29, O5, C30, N5, C27, C31, C32
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
3. Others
 Fixed Sof: O5(0.5) C30(0.5) N5(0.5) C27(0.5) H27A(0.5) H27B(0.5) C31(0.5)
 H31A(0.5) H31B(0.5) H31C(0.5) C29(0.5) H29A(0.5) H29B(0.5) C32(0.5) H32A(0.5)
 H32B(0.5)
4.a Riding coordinates:
 C31(H31A,H31B,H31C)
4.b Secondary CH2 refined with riding coordinates:
 C6(H6A,H6B), C21(H21A,H21B), C27(H27A,H27B), C29(H29A,H29B), C32(H32A,H32B)
4.c Aromatic/amide H refined with riding coordinates:
 C23(H23), C5(H5), C1(H1), C18(H18), C17(H17), C26(H26), C3(H3), C24(H24),
 C12(H12), C2(H2), C13(H13), C25(H25)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
I1 I 0.40230(2) 0.79072(2) 0.92810(2) 0.05376(12) Uani 1 1 d . . . . .
I2 I 0.26809(2) 0.91540(2) 0.74413(2) 0.06266(13) Uani 1 1 d . . . . .
Zn1 Zn 0.31486(2) 0.77067(3) 0.82044(3) 0.03273(12) Uani 1 1 d . . . . .
N1 N 0.32733(12) 0.6704(2) 0.73381(18) 0.0327(6) Uani 1 1 d . . . . .
N4 N 0.76152(12) 0.8051(2) 0.37583(19) 0.0324(6) Uani 1 1 d . . . . .
O2 O 0.37795(13) 0.5188(2) 0.4490(2) 0.0538(8) Uani 1 1 d . . . . .
O1 O 0.32249(12) 0.8212(2) 0.4857(2) 0.0561(8) Uani 1 1 d . . . . .
N2 N 0.35011(12) 0.6699(2) 0.46659(19) 0.0358(7) Uani 1 1 d . . . . .
O4 O 0.55300(13) 1.0034(2) 0.3678(2) 0.0586(9) Uani 1 1 d . . . . .
O3 O 0.60002(12) 0.7046(2) 0.3059(2) 0.0549(8) Uani 1 1 d . . . . .
N3 N 0.57487(12) 0.8534(2) 0.33176(19) 0.0364(7) Uani 1 1 d . . . . .
C23 C 0.71209(14) 0.8193(3) 0.3305(2) 0.0346(8) Uani 1 1 d . . . . .
H23 H 0.702922 0.790833 0.277523 0.042 Uiso 1 1 calc R U . . .
C5 C 0.31217(14) 0.6810(3) 0.6505(2) 0.0331(8) Uani 1 1 d . . . . .
H5 H 0.294706 0.737291 0.629762 0.040 Uiso 1 1 calc R U . . .
C10 C 0.40223(14) 0.8080(3) 0.4349(2) 0.0335(8) Uani 1 1 d . . . . .
C22 C 0.67393(14) 0.8735(3) 0.3575(2) 0.0334(8) Uani 1 1 d . . . . .
C15 C 0.48476(14) 0.7805(2) 0.3852(2) 0.0318(8) Uani 1 1 d . . . . .
C4 C 0.32112(14) 0.6124(3) 0.5933(2) 0.0334(8) Uani 1 1 d . . . . .
C9 C 0.43933(14) 0.7433(3) 0.4113(2) 0.0297(7) Uani 1 1 d . . . . .
C1 C 0.35245(17) 0.5884(3) 0.7641(3) 0.0414(9) Uani 1 1 d . . . . .
H1 H 0.363729 0.580565 0.822054 0.050 Uiso 1 1 calc R U . . .
C14 C 0.52135(15) 0.7166(3) 0.3605(2) 0.0358(8) Uani 1 1 d . . . . .
C18 C 0.41093(16) 0.9048(3) 0.4332(3) 0.0403(9) Uani 1 1 d . . . . .
H18 H 0.386065 0.946721 0.447950 0.048 Uiso 1 1 calc R U . . .
C17 C 0.45645(15) 0.9411(3) 0.4097(2) 0.0394(9) Uani 1 1 d . . . . .
H17 H 0.462288 1.006914 0.410301 0.047 Uiso 1 1 calc R U . . .
C8 C 0.43231(14) 0.6440(3) 0.4134(2) 0.0341(8) Uani 1 1 d . . . . .
C16 C 0.49301(14) 0.8797(3) 0.3856(2) 0.0336(8) Uani 1 1 d . . . . .
C26 C 0.68767(16) 0.9129(3) 0.4367(3) 0.0434(10) Uani 1 1 d . . . . .
H26 H 0.663140 0.950482 0.457331 0.052 Uiso 1 1 calc R U . . .
C11 C 0.35511(15) 0.7698(3) 0.4643(2) 0.0371(8) Uani 1 1 d . . . . .
C7 C 0.38539(15) 0.6045(3) 0.4431(2) 0.0395(9) Uani 1 1 d . . . . .
C6 C 0.30490(14) 0.6309(3) 0.4998(2) 0.0395(9) Uani 1 1 d . . . . .
H6A H 0.292791 0.571518 0.470793 0.047 Uiso 1 1 calc R U . . .
H6B H 0.275306 0.675997 0.488920 0.047 Uiso 1 1 calc R U . . .
C20 C 0.54156(15) 0.9195(3) 0.3619(3) 0.0380(9) Uani 1 1 d . . . . .
C3 C 0.34592(16) 0.5279(3) 0.6260(3) 0.0405(9) Uani 1 1 d . . . . .
H3 H 0.351780 0.479192 0.589787 0.049 Uiso 1 1 calc R U . . .
C24 C 0.77445(15) 0.8436(3) 0.4527(2) 0.0381(8) Uani 1 1 d . . . . .
H24 H 0.808858 0.834701 0.484858 0.046 Uiso 1 1 calc R U . . .
C12 C 0.46851(17) 0.5829(3) 0.3897(3) 0.0431(9) Uani 1 1 d . . . . .
H12 H 0.463530 0.516931 0.391744 0.052 Uiso 1 1 calc R U . . .
C2 C 0.36168(17) 0.5164(3) 0.7111(3) 0.0452(10) Uani 1 1 d . . . . .
H2 H 0.378572 0.460149 0.733198 0.054 Uiso 1 1 calc R U . . .
C13 C 0.51297(16) 0.6197(3) 0.3624(3) 0.0427(9) Uani 1 1 d . . . . .
H13 H 0.537105 0.578023 0.345308 0.051 Uiso 1 1 calc R U . . .
C25 C 0.73795(17) 0.8964(3) 0.4856(3) 0.0453(10) Uani 1 1 d . . . . .
H25 H 0.747163 0.920597 0.540235 0.054 Uiso 1 1 calc R U . . .
C21 C 0.62096(15) 0.8914(3) 0.2997(3) 0.0420(9) Uani 1 1 d . . . . .
H21A H 0.616316 0.959891 0.290966 0.050 Uiso 1 1 calc R U . . .
H21B H 0.621121 0.862221 0.245437 0.050 Uiso 1 1 calc R U . . .
C19 C 0.56831(15) 0.7546(3) 0.3311(2) 0.0388(9) Uani 1 1 d . . . . .
O5 O 0.5106(5) 0.5691(4) 0.7588(16) 0.070(3) Uani 0.5 1 d . U P A -1
C30 C 0.5021(8) 0.6506(6) 0.7666(6) 0.045(2) Uani 0.5 1 d . U P A -1
N5 N 0.4895(3) 0.7305(5) 0.7222(4) 0.0484(16) Uani 0.5 1 d . U P A -1
C27 C 0.5086(5) 0.8170(6) 0.7666(7) 0.055(2) Uani 0.5 1 d . U P A -1
H27A H 0.479214 0.854671 0.778915 0.066 Uiso 0.5 1 calc R U P A -1
H27B H 0.528803 0.855755 0.734451 0.066 Uiso 0.5 1 calc R U P A -1
C31 C 0.4576(6) 0.7299(13) 0.6394(8) 0.075(4) Uani 0.5 1 d . U P A -1
H31A H 0.472771 0.686220 0.605007 0.113 Uiso 0.5 1 d R U P A -1
H31B H 0.456501 0.793121 0.615827 0.113 Uiso 0.5 1 d R U P A -1
H31C H 0.421841 0.709690 0.641247 0.113 Uiso 0.5 1 d R U P A -1
C29 C 0.5315(5) 0.6748(7) 0.8524(8) 0.057(2) Uani 0.5 1 d . U P A -1
H29A H 0.563806 0.636560 0.867946 0.068 Uiso 0.5 1 calc R U P A -1
H29B H 0.509227 0.663974 0.893301 0.068 Uiso 0.5 1 calc R U P A -1
C32 C 0.5449(7) 0.7788(8) 0.8480(9) 0.064(3) Uani 0.5 1 d . U P A -1
H32A H 0.582389 0.786914 0.846077 0.077 Uiso 0.5 1 calc R U P A -1
H32B H 0.537882 0.812701 0.896873 0.077 Uiso 0.5 1 calc R U P A -1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
I1 Zn1 2.5423(6) . ?
I2 Zn1 2.5319(6) . ?
Zn1 N1 2.053(3) . ?
Zn1 N4 2.069(3) 8_466 ?
N1 C5 1.332(5) . ?
N1 C1 1.352(5) . ?
N4 C23 1.334(5) . ?
N4 C24 1.334(5) . ?
O2 C7 1.218(5) . ?
O1 C11 1.202(5) . ?
N2 C11 1.402(5) . ?
N2 C7 1.389(5) . ?
N2 C6 1.474(5) . ?
O4 C20 1.204(5) . ?
O3 C19 1.203(5) . ?
N3 C20 1.409(5) . ?
N3 C21 1.479(5) . ?
N3 C19 1.388(5) . ?
C23 H23 0.9300 . ?
C23 C22 1.373(5) . ?
C5 H5 0.9300 . ?
C5 C4 1.385(5) . ?
C10 C9 1.418(5) . ?
C10 C18 1.368(6) . ?
C10 C11 1.481(5) . ?
C22 C26 1.374(5) . ?
C22 C21 1.494(5) . ?
C15 C9 1.412(5) . ?
C15 C14 1.408(5) . ?
C15 C16 1.400(5) . ?
C4 C6 1.507(5) . ?
C4 C3 1.388(6) . ?
C9 C8 1.398(5) . ?
C1 H1 0.9300 . ?
C1 C2 1.373(6) . ?
C14 C13 1.370(6) . ?
C14 C19 1.476(5) . ?
C18 H18 0.9300 . ?
C18 C17 1.390(6) . ?
C17 H17 0.9300 . ?
C17 C16 1.381(5) . ?
C8 C7 1.485(5) . ?
C8 C12 1.370(5) . ?
C16 C20 1.479(5) . ?
C26 H26 0.9300 . ?
C26 C25 1.378(6) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C3 H3 0.9300 . ?
C3 C2 1.364(6) . ?
C24 H24 0.9300 . ?
C24 C25 1.378(5) . ?
C12 H12 0.9300 . ?
C12 C13 1.398(6) . ?
C2 H2 0.9300 . ?
C13 H13 0.9300 . ?
C25 H25 0.9300 . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
O5 C30 1.169(11) . ?
C30 N5 1.329(10) . ?
C30 C29 1.473(16) . ?
N5 C27 1.436(10) . ?
N5 C31 1.416(14) . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C27 C32 1.539(16) . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9599 . ?
C31 H31C 0.9600 . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C29 C32 1.496(15) . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
I2 Zn1 I1 120.21(2) . . ?
N1 Zn1 I1 107.77(9) . . ?
N1 Zn1 I2 109.50(9) . . ?
N1 Zn1 N4 99.13(12) . 8_466 ?
N4 Zn1 I1 108.66(9) 8_466 . ?
N4 Zn1 I2 109.50(9) 8_466 . ?
C5 N1 Zn1 124.3(3) . . ?
C5 N1 C1 118.4(3) . . ?
C1 N1 Zn1 117.3(3) . . ?
C23 N4 Zn1 117.9(2) . 8_565 ?
C24 N4 Zn1 123.7(3) . 8_565 ?
C24 N4 C23 118.4(3) . . ?
C11 N2 C6 117.3(3) . . ?
C7 N2 C11 125.3(3) . . ?
C7 N2 C6 117.3(3) . . ?
C20 N3 C21 117.9(3) . . ?
C19 N3 C20 124.9(3) . . ?
C19 N3 C21 117.2(3) . . ?
N4 C23 H23 118.1 . . ?
N4 C23 C22 123.8(3) . . ?
C22 C23 H23 118.1 . . ?
N1 C5 H5 118.4 . . ?
N1 C5 C4 123.3(3) . . ?
C4 C5 H5 118.4 . . ?
C9 C10 C11 119.3(3) . . ?
C18 C10 C9 120.2(4) . . ?
C18 C10 C11 120.5(3) . . ?
C23 C22 C26 117.3(4) . . ?
C23 C22 C21 120.0(3) . . ?
C26 C22 C21 122.6(3) . . ?
C14 C15 C9 119.1(3) . . ?
C16 C15 C9 119.6(3) . . ?
C16 C15 C14 121.3(3) . . ?
C5 C4 C6 120.4(4) . . ?
C5 C4 C3 117.2(3) . . ?
C3 C4 C6 122.4(3) . . ?
C15 C9 C10 118.8(3) . . ?
C8 C9 C10 121.9(3) . . ?
C8 C9 C15 119.3(3) . . ?
N1 C1 H1 119.2 . . ?
N1 C1 C2 121.5(4) . . ?
C2 C1 H1 119.2 . . ?
C15 C14 C19 119.7(3) . . ?
C13 C14 C15 120.2(3) . . ?
C13 C14 C19 120.2(3) . . ?
C10 C18 H18 119.6 . . ?
C10 C18 C17 120.9(4) . . ?
C17 C18 H18 119.6 . . ?
C18 C17 H17 119.9 . . ?
C16 C17 C18 120.2(4) . . ?
C16 C17 H17 119.9 . . ?
C9 C8 C7 119.4(3) . . ?
C12 C8 C9 120.9(3) . . ?
C12 C8 C7 119.7(4) . . ?
C15 C16 C20 120.2(3) . . ?
C17 C16 C15 120.3(4) . . ?
C17 C16 C20 119.5(3) . . ?
C22 C26 H26 120.2 . . ?
C22 C26 C25 119.7(4) . . ?
C25 C26 H26 120.2 . . ?
O1 C11 N2 120.9(4) . . ?
O1 C11 C10 122.3(4) . . ?
N2 C11 C10 116.8(3) . . ?
O2 C7 N2 120.2(4) . . ?
O2 C7 C8 122.6(4) . . ?
N2 C7 C8 117.2(4) . . ?
N2 C6 C4 111.0(3) . . ?
N2 C6 H6A 109.4 . . ?
N2 C6 H6B 109.4 . . ?
C4 C6 H6A 109.4 . . ?
C4 C6 H6B 109.4 . . ?
H6A C6 H6B 108.0 . . ?
O4 C20 N3 120.7(4) . . ?
O4 C20 C16 123.1(3) . . ?
N3 C20 C16 116.2(3) . . ?
C4 C3 H3 120.0 . . ?
C2 C3 C4 120.0(4) . . ?
C2 C3 H3 120.0 . . ?
N4 C24 H24 119.3 . . ?
N4 C24 C25 121.5(4) . . ?
C25 C24 H24 119.3 . . ?
C8 C12 H12 120.1 . . ?
C8 C12 C13 119.9(4) . . ?
C13 C12 H12 120.1 . . ?
C1 C2 H2 120.2 . . ?
C3 C2 C1 119.6(4) . . ?
C3 C2 H2 120.2 . . ?
C14 C13 C12 120.7(3) . . ?
C14 C13 H13 119.6 . . ?
C12 C13 H13 119.6 . . ?
C26 C25 C24 119.3(4) . . ?
C26 C25 H25 120.4 . . ?
C24 C25 H25 120.4 . . ?
N3 C21 C22 113.6(3) . . ?
N3 C21 H21A 108.8 . . ?
N3 C21 H21B 108.8 . . ?
C22 C21 H21A 108.8 . . ?
C22 C21 H21B 108.8 . . ?
H21A C21 H21B 107.7 . . ?
O3 C19 N3 119.4(4) . . ?
O3 C19 C14 123.3(4) . . ?
N3 C19 C14 117.3(3) . . ?
O5 C30 N5 141.9(15) . . ?
O5 C30 C29 104.8(13) . . ?
N5 C30 C29 109.6(8) . . ?
C30 N5 C27 114.5(7) . . ?
C30 N5 C31 122.2(10) . . ?
C31 N5 C27 123.2(9) . . ?
N5 C27 H27A 111.2 . . ?
N5 C27 H27B 111.2 . . ?
N5 C27 C32 102.6(7) . . ?
H27A C27 H27B 109.2 . . ?
C32 C27 H27A 111.2 . . ?
C32 C27 H27B 111.2 . . ?
N5 C31 H31A 109.5 . . ?
N5 C31 H31B 109.5 . . ?
N5 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C30 C29 H29A 110.8 . . ?
C30 C29 H29B 110.8 . . ?
C30 C29 C32 104.7(10) . . ?
H29A C29 H29B 108.9 . . ?
C32 C29 H29A 110.8 . . ?
C32 C29 H29B 110.8 . . ?
C27 C32 H32A 110.6 . . ?
C27 C32 H32B 110.6 . . ?
C29 C32 C27 105.9(10) . . ?
C29 C32 H32A 110.6 . . ?
C29 C32 H32B 110.6 . . ?
H32A C32 H32B 108.7 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Zn1 N1 C5 C4 179.9(3) . . . . ?
Zn1 N1 C1 C2 178.8(3) . . . . ?
Zn1 N4 C23 C22 -175.6(3) 8_565 . . . ?
Zn1 N4 C24 C25 177.6(3) 8_565 . . . ?
N1 C5 C4 C6 -177.5(3) . . . . ?
N1 C5 C4 C3 1.8(5) . . . . ?
N1 C1 C2 C3 0.9(6) . . . . ?
N4 C23 C22 C26 -1.7(6) . . . . ?
N4 C23 C22 C21 175.5(4) . . . . ?
N4 C24 C25 C26 -2.6(6) . . . . ?
C23 N4 C24 C25 0.5(5) . . . . ?
C23 C22 C26 C25 -0.5(6) . . . . ?
C23 C22 C21 N3 118.8(4) . . . . ?
C5 N1 C1 C2 -1.0(6) . . . . ?
C5 C4 C6 N2 94.2(4) . . . . ?
C5 C4 C3 C2 -1.8(6) . . . . ?
C10 C9 C8 C7 -1.4(5) . . . . ?
C10 C9 C8 C12 179.6(3) . . . . ?
C10 C18 C17 C16 1.7(6) . . . . ?
C22 C26 C25 C24 2.6(6) . . . . ?
C15 C9 C8 C7 178.3(3) . . . . ?
C15 C9 C8 C12 -0.8(6) . . . . ?
C15 C14 C13 C12 -0.7(6) . . . . ?
C15 C14 C19 O3 -177.0(4) . . . . ?
C15 C14 C19 N3 1.8(5) . . . . ?
C15 C16 C20 O4 -173.6(4) . . . . ?
C15 C16 C20 N3 6.0(5) . . . . ?
C4 C3 C2 C1 0.6(6) . . . . ?
C9 C10 C18 C17 -1.1(6) . . . . ?
C9 C10 C11 O1 179.6(4) . . . . ?
C9 C10 C11 N2 -0.2(5) . . . . ?
C9 C15 C14 C13 -0.5(6) . . . . ?
C9 C15 C14 C19 178.5(3) . . . . ?
C9 C15 C16 C17 -1.2(5) . . . . ?
C9 C15 C16 C20 177.5(3) . . . . ?
C9 C8 C7 O2 -177.6(4) . . . . ?
C9 C8 C7 N2 0.7(5) . . . . ?
C9 C8 C12 C13 -0.4(6) . . . . ?
C1 N1 C5 C4 -0.4(5) . . . . ?
C14 C15 C9 C10 -179.1(3) . . . . ?
C14 C15 C9 C8 1.2(5) . . . . ?
C14 C15 C16 C17 179.7(4) . . . . ?
C14 C15 C16 C20 -1.6(5) . . . . ?
C18 C10 C9 C15 -0.7(5) . . . . ?
C18 C10 C9 C8 179.0(3) . . . . ?
C18 C10 C11 O1 1.7(6) . . . . ?
C18 C10 C11 N2 -178.1(3) . . . . ?
C18 C17 C16 C15 -0.5(6) . . . . ?
C18 C17 C16 C20 -179.2(4) . . . . ?
C17 C16 C20 O4 5.1(6) . . . . ?
C17 C16 C20 N3 -175.3(3) . . . . ?
C8 C12 C13 C14 1.2(7) . . . . ?
C16 C15 C9 C10 1.8(5) . . . . ?
C16 C15 C9 C8 -177.9(3) . . . . ?
C16 C15 C14 C13 178.6(4) . . . . ?
C16 C15 C14 C19 -2.4(6) . . . . ?
C26 C22 C21 N3 -64.2(5) . . . . ?
C11 N2 C7 O2 178.6(4) . . . . ?
C11 N2 C7 C8 0.2(5) . . . . ?
C11 N2 C6 C4 -91.7(4) . . . . ?
C11 C10 C9 C15 -178.5(3) . . . . ?
C11 C10 C9 C8 1.1(5) . . . . ?
C11 C10 C18 C17 176.8(4) . . . . ?
C7 N2 C11 O1 179.8(4) . . . . ?
C7 N2 C11 C10 -0.5(5) . . . . ?
C7 N2 C6 C4 86.0(4) . . . . ?
C7 C8 C12 C13 -179.5(4) . . . . ?
C6 N2 C11 O1 -2.8(5) . . . . ?
C6 N2 C11 C10 177.0(3) . . . . ?
C6 N2 C7 O2 1.1(5) . . . . ?
C6 N2 C7 C8 -177.3(3) . . . . ?
C6 C4 C3 C2 177.4(4) . . . . ?
C20 N3 C21 C22 107.0(4) . . . . ?
C20 N3 C19 O3 -178.1(4) . . . . ?
C20 N3 C19 C14 3.1(6) . . . . ?
C3 C4 C6 N2 -85.0(5) . . . . ?
C24 N4 C23 C22 1.7(6) . . . . ?
C12 C8 C7 O2 1.5(6) . . . . ?
C12 C8 C7 N2 179.8(4) . . . . ?
C13 C14 C19 O3 2.1(6) . . . . ?
C13 C14 C19 N3 -179.2(4) . . . . ?
C21 N3 C20 O4 -6.1(6) . . . . ?
C21 N3 C20 C16 174.3(3) . . . . ?
C21 N3 C19 O3 0.7(5) . . . . ?
C21 N3 C19 C14 -178.0(3) . . . . ?
C21 C22 C26 C25 -177.6(4) . . . . ?
C19 N3 C20 O4 172.7(4) . . . . ?
C19 N3 C20 C16 -6.9(5) . . . . ?
C19 N3 C21 C22 -71.9(5) . . . . ?
C19 C14 C13 C12 -179.7(4) . . . . ?
O5 C30 N5 C27 -151(3) . . . . ?
O5 C30 N5 C31 32(4) . . . . ?
O5 C30 C29 C32 151.7(18) . . . . ?
C30 N5 C27 C32 8.1(17) . . . . ?
C30 C29 C32 C27 16.0(18) . . . . ?
N5 C30 C29 C32 -11.6(19) . . . . ?
N5 C27 C32 C29 -14.7(17) . . . . ?
C31 N5 C27 C32 -174.8(14) . . . . ?
C29 C30 N5 C27 2.0(18) . . . . ?
C29 C30 N5 C31 -175.1(13) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1_CCDC2
_database_code_depnum_ccdc_archive 'CCDC 2349647'
loop_
_audit_author_name
_audit_author_address
'Yifang Zhang'
;Shanxi Normal University
China
;
_audit_update_record             
;
2024-04-19 deposited with the CCDC.	2024-09-09 downloaded from the CCDC.
;
_audit_creation_date             2023-09-26
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C52 H32 I4 N8 O8 Zn2, C4 H9 N O'
_chemical_formula_sum            'C56 H41 I4 N9 O9 Zn2'
_chemical_formula_weight         1622.32
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   25.493(4)
_cell_length_b                   13.949(3)
_cell_length_c                   16.199(3)
_cell_angle_alpha                90
_cell_angle_beta                 102.121(6)
_cell_angle_gamma                90
_cell_volume                     5631.9(17)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9950
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.991
_cell_measurement_theta_min      2.212
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    3.109
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.913
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3136
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0471
_diffrn_reflns_av_unetI/netI     0.0409
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            41656
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.434
_diffrn_reflns_theta_min         2.212
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4837
_reflns_number_total             7088
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.275
_refine_diff_density_min         -0.981
_refine_diff_density_rms         0.096
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     391
_refine_ls_number_reflns         7088
_refine_ls_number_restraints     114
_refine_ls_R_factor_all          0.0791
_refine_ls_R_factor_gt           0.0426
_refine_ls_restrained_S_all      1.026
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0330P)²+22.7890P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0825
_refine_ls_wR_factor_ref         0.0939
_refine_special_details          ?
_olex2_refinement_description    
;
1. Restrained distances
 O5-C27
 1.23 with sigma of 0.02
 C30-N5
 1.459 with sigma of 0.005
 C27-C28
 1.497 with sigma of 0.005
 C29-N5
 1.459 with sigma of 0.005
 N5-C29 = N5-C30
 1.46 with sigma of 0.02
 C27-O5
 1.22 with sigma of 0.005
 C27-N5
 1.322 with sigma of 0.005
 O5-C28
 2.37 with sigma of 0.04
 O5-N5
 2.22 with sigma of 0.04
 C27-C29 = C27-C30
 2.45 with sigma of 0.04
2. Restrained planarity
 O5, C27, C28, N5, C29, C30
 with sigma of 0.1
3. Uiso/Uaniso restraints and constraints
O5 \\sim C27 \\sim C28 \\sim N5 \\sim C29 \\sim C30: within 2A with sigma of
0.01 and sigma for terminal atoms of 0.02 within 2A
Uanis(O5) \\sim Ueq, Uanis(C27) \\sim Ueq, Uanis(N5) \\sim Ueq, Uanis(C29)
\\sim Ueq, Uanis(C30) \\sim Ueq: with sigma of 0.01 and sigma for terminal
atoms of 0.02
Uanis(C28) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
4. Rigid body (RIGU) restrains
 C27, O5, C28, N5, C29, C30
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
5. Others
 Fixed Sof: O5(0.5) C27(0.5) C28(0.5) H28A(0.5) H28B(0.5) H28C(0.5) N5(0.5)
 C29(0.5) H29A(0.5) H29B(0.5) H29C(0.5) C30(0.5) H30A(0.5) H30B(0.5) H30C(0.5)
6.a Secondary CH2 refined with riding coordinates:
 C6(H6A,H6B), C21(H21A,H21B)
6.b Aromatic/amide H refined with riding coordinates:
 C23(H23), C5(H5), C1(H1), C17(H17), C26(H26), C18(H18), C24(H24), C3(H3),
 C12(H12), C13(H13), C2(H2), C25(H25)
6.c Idealised Me refined as rotating group:
 C28(H28A,H28B,H28C), C29(H29A,H29B,H29C), C30(H30A,H30B,H30C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
I2 I 0.40218(2) 0.70919(3) 0.92840(2) 0.05654(11) Uani 1 1 d . . . . .
I1 I 0.26800(2) 0.58387(2) 0.74470(2) 0.06325(12) Uani 1 1 d . . . . .
Zn1 Zn 0.31495(2) 0.72880(3) 0.82035(3) 0.03358(12) Uani 1 1 d . . . . .
N1 N 0.32747(13) 0.8287(2) 0.73334(19) 0.0331(7) Uani 1 1 d . . . . .
N4 N 0.76166(13) 0.6954(2) 0.3755(2) 0.0338(7) Uani 1 1 d . . . . .
O1 O 0.37763(13) 0.9804(2) 0.4472(2) 0.0552(8) Uani 1 1 d . . . . .
O3 O 0.55481(14) 0.4973(2) 0.3708(2) 0.0599(9) Uani 1 1 d . . . . .
O4 O 0.59993(12) 0.7961(2) 0.3049(2) 0.0558(9) Uani 1 1 d . . . . .
O2 O 0.32336(13) 0.6784(2) 0.4877(2) 0.0593(9) Uani 1 1 d . . . . .
N2 N 0.35018(13) 0.8291(3) 0.4665(2) 0.0377(8) Uani 1 1 d . . . . .
N3 N 0.57504(13) 0.6467(2) 0.3320(2) 0.0376(8) Uani 1 1 d . . . . .
C15 C 0.48515(15) 0.7196(3) 0.3855(2) 0.0314(8) Uani 1 1 d . . . . .
C23 C 0.71211(16) 0.6806(3) 0.3299(3) 0.0360(9) Uani 1 1 d . . . . .
H23 H 0.702877 0.708654 0.276768 0.043 Uiso 1 1 calc R U . . .
C10 C 0.40339(15) 0.6917(3) 0.4368(2) 0.0346(9) Uani 1 1 d . . . . .
C5 C 0.31241(15) 0.8182(3) 0.6503(2) 0.0356(9) Uani 1 1 d . . . . .
H5 H 0.295083 0.761817 0.629392 0.043 Uiso 1 1 calc R U . . .
C4 C 0.32129(15) 0.8871(3) 0.5935(2) 0.0341(9) Uani 1 1 d . . . . .
C22 C 0.67416(16) 0.6266(3) 0.3573(3) 0.0356(9) Uani 1 1 d . . . . .
C9 C 0.43987(15) 0.7561(3) 0.4115(2) 0.0328(9) Uani 1 1 d . . . . .
C14 C 0.52125(16) 0.7835(3) 0.3599(2) 0.0362(9) Uani 1 1 d . . . . .
C1 C 0.35235(17) 0.9104(3) 0.7630(3) 0.0412(10) Uani 1 1 d . . . . .
H1 H 0.363628 0.918118 0.821020 0.049 Uiso 1 1 calc R U . . .
C16 C 0.49385(16) 0.6200(3) 0.3869(2) 0.0349(9) Uani 1 1 d . . . . .
C11 C 0.35586(16) 0.7298(3) 0.4655(3) 0.0396(10) Uani 1 1 d . . . . .
C17 C 0.45777(17) 0.5592(3) 0.4114(3) 0.0417(10) Uani 1 1 d . . . . .
H17 H 0.463612 0.493353 0.411724 0.050 Uiso 1 1 calc R U . . .
C8 C 0.43188(16) 0.8558(3) 0.4126(2) 0.0363(9) Uani 1 1 d . . . . .
C20 C 0.54271(16) 0.5810(3) 0.3636(3) 0.0381(9) Uani 1 1 d . . . . .
C26 C 0.68783(18) 0.5877(3) 0.4365(3) 0.0452(11) Uani 1 1 d . . . . .
H26 H 0.663084 0.550767 0.457206 0.054 Uiso 1 1 calc R U . . .
C7 C 0.38543(17) 0.8950(3) 0.4424(3) 0.0390(10) Uani 1 1 d . . . . .
C18 C 0.41244(17) 0.5952(3) 0.4358(3) 0.0429(10) Uani 1 1 d . . . . .
H18 H 0.388015 0.553144 0.451611 0.051 Uiso 1 1 calc R U . . .
C6 C 0.30503(16) 0.8688(3) 0.4996(3) 0.0419(10) Uani 1 1 d . . . . .
H6A H 0.275211 0.824137 0.488507 0.050 Uiso 1 1 calc R U . . .
H6B H 0.293233 0.928381 0.470694 0.050 Uiso 1 1 calc R U . . .
C24 C 0.77430(17) 0.6562(3) 0.4526(3) 0.0400(10) Uani 1 1 d . . . . .
H24 H 0.808660 0.665223 0.484900 0.048 Uiso 1 1 calc R U . . .
C3 C 0.34601(17) 0.9709(3) 0.6256(3) 0.0421(10) Uani 1 1 d . . . . .
H3 H 0.352010 1.019325 0.589175 0.051 Uiso 1 1 calc R U . . .
C12 C 0.46772(18) 0.9163(3) 0.3872(3) 0.0446(10) Uani 1 1 d . . . . .
H12 H 0.462261 0.982230 0.387737 0.054 Uiso 1 1 calc R U . . .
C13 C 0.51229(17) 0.8799(3) 0.3607(3) 0.0439(10) Uani 1 1 d . . . . .
H13 H 0.536221 0.921770 0.343275 0.053 Uiso 1 1 calc R U . . .
C2 C 0.36171(19) 0.9827(3) 0.7109(3) 0.0474(11) Uani 1 1 d . . . . .
H2 H 0.378478 1.039026 0.733211 0.057 Uiso 1 1 calc R U . . .
C25 C 0.73805(18) 0.6032(3) 0.4854(3) 0.0463(11) Uani 1 1 d . . . . .
H25 H 0.747358 0.578215 0.539771 0.056 Uiso 1 1 calc R U . . .
C19 C 0.56806(16) 0.7453(3) 0.3305(3) 0.0392(10) Uani 1 1 d . . . . .
C21 C 0.62090(16) 0.6092(3) 0.2996(3) 0.0444(11) Uani 1 1 d . . . . .
H21A H 0.620947 0.638780 0.245404 0.053 Uiso 1 1 calc R U . . .
H21B H 0.616191 0.540702 0.290344 0.053 Uiso 1 1 calc R U . . .
O5 O 0.5337(4) 0.8295(9) 0.8580(5) 0.101(3) Uani 0.5 1 d D U P A -1
C27 C 0.5081(3) 0.8366(5) 0.7835(4) 0.058(2) Uani 0.5 1 d D U P A -1
C28 C 0.4931(4) 0.9274(4) 0.7393(7) 0.034(2) Uani 0.5 1 d D U P A -1
H28A H 0.460970 0.951560 0.753776 0.051 Uiso 0.5 1 calc R U P A -1
H28B H 0.487027 0.917023 0.679478 0.051 Uiso 0.5 1 calc R U P A -1
H28C H 0.521590 0.973016 0.755805 0.051 Uiso 0.5 1 calc R U P A -1
N5 N 0.4902(4) 0.7692(5) 0.7272(4) 0.059(2) Uani 0.5 1 d D U P A -1
C29 C 0.4587(7) 0.7714(12) 0.6402(6) 0.099(5) Uani 0.5 1 d D U P A -1
H29A H 0.426740 0.808487 0.638101 0.148 Uiso 0.5 1 calc R U P A -1
H29B H 0.449122 0.707199 0.621570 0.148 Uiso 0.5 1 calc R U P A -1
H29C H 0.479694 0.799970 0.603899 0.148 Uiso 0.5 1 calc R U P A -1
C30 C 0.4907(9) 0.6694(6) 0.7534(17) 0.083(5) Uani 0.5 1 d D U P A -1
H30A H 0.514353 0.662162 0.807555 0.124 Uiso 0.5 1 calc R U P A -1
H30B H 0.502907 0.629898 0.712758 0.124 Uiso 0.5 1 calc R U P A -1
H30C H 0.455072 0.650430 0.757247 0.124 Uiso 0.5 1 calc R U P A -1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
I2 Zn1 2.5396(7) . ?
I1 Zn1 2.5308(7) . ?
Zn1 N1 2.054(3) . ?
Zn1 N4 2.067(3) 8_466 ?
N1 C5 1.327(5) . ?
N1 C1 1.343(5) . ?
N4 C23 1.338(5) . ?
N4 C24 1.339(5) . ?
O1 C7 1.213(5) . ?
O3 C20 1.207(5) . ?
O4 C19 1.216(5) . ?
O2 C11 1.206(5) . ?
N2 C11 1.394(6) . ?
N2 C7 1.397(5) . ?
N2 C6 1.476(5) . ?
N3 C20 1.399(5) . ?
N3 C19 1.387(5) . ?
N3 C21 1.474(5) . ?
C15 C9 1.405(5) . ?
C15 C14 1.405(5) . ?
C15 C16 1.405(6) . ?
C23 H23 0.9300 . ?
C23 C22 1.371(5) . ?
C10 C9 1.413(5) . ?
C10 C11 1.484(6) . ?
C10 C18 1.366(6) . ?
C5 H5 0.9300 . ?
C5 C4 1.381(5) . ?
C4 C6 1.513(6) . ?
C4 C3 1.377(6) . ?
C22 C26 1.369(6) . ?
C22 C21 1.498(6) . ?
C9 C8 1.407(6) . ?
C14 C13 1.365(6) . ?
C14 C19 1.474(6) . ?
C1 H1 0.9300 . ?
C1 C2 1.368(6) . ?
C16 C17 1.370(5) . ?
C16 C20 1.479(6) . ?
C17 H17 0.9300 . ?
C17 C18 1.392(6) . ?
C8 C7 1.474(6) . ?
C8 C12 1.369(6) . ?
C26 H26 0.9300 . ?
C26 C25 1.374(6) . ?
C18 H18 0.9300 . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C24 H24 0.9300 . ?
C24 C25 1.376(6) . ?
C3 H3 0.9300 . ?
C3 C2 1.366(6) . ?
C12 H12 0.9300 . ?
C12 C13 1.393(6) . ?
C13 H13 0.9300 . ?
C2 H2 0.9300 . ?
C25 H25 0.9300 . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
O5 C27 1.250(5) . ?
C27 C28 1.465(5) . ?
C27 N5 1.322(5) . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
N5 C29 1.469(5) . ?
N5 C30 1.454(5) . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
I1 Zn1 I2 120.29(2) . . ?
N1 Zn1 I2 107.83(9) . . ?
N1 Zn1 I1 109.61(9) . . ?
N1 Zn1 N4 99.21(13) . 8_466 ?
N4 Zn1 I2 108.50(9) 8_466 . ?
N4 Zn1 I1 109.34(9) 8_466 . ?
C5 N1 Zn1 124.5(3) . . ?
C5 N1 C1 118.1(3) . . ?
C1 N1 Zn1 117.4(3) . . ?
C23 N4 Zn1 118.1(3) . 8_565 ?
C23 N4 C24 117.8(3) . . ?
C24 N4 Zn1 124.1(3) . 8_565 ?
C11 N2 C7 125.2(3) . . ?
C11 N2 C6 117.9(3) . . ?
C7 N2 C6 116.8(4) . . ?
C20 N3 C21 118.0(3) . . ?
C19 N3 C20 124.9(3) . . ?
C19 N3 C21 117.0(3) . . ?
C9 C15 C14 119.3(4) . . ?
C9 C15 C16 119.3(3) . . ?
C14 C15 C16 121.4(4) . . ?
N4 C23 H23 118.2 . . ?
N4 C23 C22 123.7(4) . . ?
C22 C23 H23 118.2 . . ?
C9 C10 C11 119.6(4) . . ?
C18 C10 C9 119.9(4) . . ?
C18 C10 C11 120.5(4) . . ?
N1 C5 H5 118.5 . . ?
N1 C5 C4 123.0(4) . . ?
C4 C5 H5 118.5 . . ?
C5 C4 C6 120.3(4) . . ?
C3 C4 C5 117.8(4) . . ?
C3 C4 C6 121.9(4) . . ?
C23 C22 C21 119.7(4) . . ?
C26 C22 C23 117.6(4) . . ?
C26 C22 C21 122.7(4) . . ?
C15 C9 C10 119.3(4) . . ?
C15 C9 C8 119.5(3) . . ?
C8 C9 C10 121.2(4) . . ?
C15 C14 C19 119.4(4) . . ?
C13 C14 C15 120.1(4) . . ?
C13 C14 C19 120.5(4) . . ?
N1 C1 H1 118.8 . . ?
N1 C1 C2 122.4(4) . . ?
C2 C1 H1 118.8 . . ?
C15 C16 C20 119.9(3) . . ?
C17 C16 C15 120.2(4) . . ?
C17 C16 C20 119.9(4) . . ?
O2 C11 N2 120.5(4) . . ?
O2 C11 C10 122.6(4) . . ?
N2 C11 C10 116.9(3) . . ?
C16 C17 H17 119.8 . . ?
C16 C17 C18 120.4(4) . . ?
C18 C17 H17 119.8 . . ?
C9 C8 C7 119.9(4) . . ?
C12 C8 C9 119.9(4) . . ?
C12 C8 C7 120.2(4) . . ?
O3 C20 N3 120.7(4) . . ?
O3 C20 C16 122.9(4) . . ?
N3 C20 C16 116.4(4) . . ?
C22 C26 H26 119.9 . . ?
C22 C26 C25 120.1(4) . . ?
C25 C26 H26 119.9 . . ?
O1 C7 N2 120.3(4) . . ?
O1 C7 C8 122.6(4) . . ?
N2 C7 C8 117.1(4) . . ?
C10 C18 C17 120.8(4) . . ?
C10 C18 H18 119.6 . . ?
C17 C18 H18 119.6 . . ?
N2 C6 C4 111.0(3) . . ?
N2 C6 H6A 109.4 . . ?
N2 C6 H6B 109.4 . . ?
C4 C6 H6A 109.4 . . ?
C4 C6 H6B 109.4 . . ?
H6A C6 H6B 108.0 . . ?
N4 C24 H24 119.0 . . ?
N4 C24 C25 122.1(4) . . ?
C25 C24 H24 119.0 . . ?
C4 C3 H3 120.1 . . ?
C2 C3 C4 119.8(4) . . ?
C2 C3 H3 120.1 . . ?
C8 C12 H12 119.8 . . ?
C8 C12 C13 120.5(4) . . ?
C13 C12 H12 119.8 . . ?
C14 C13 C12 120.7(4) . . ?
C14 C13 H13 119.6 . . ?
C12 C13 H13 119.6 . . ?
C1 C2 H2 120.6 . . ?
C3 C2 C1 118.9(4) . . ?
C3 C2 H2 120.6 . . ?
C26 C25 C24 118.8(4) . . ?
C26 C25 H25 120.6 . . ?
C24 C25 H25 120.6 . . ?
O4 C19 N3 119.5(4) . . ?
O4 C19 C14 123.0(4) . . ?
N3 C19 C14 117.5(3) . . ?
N3 C21 C22 113.7(3) . . ?
N3 C21 H21A 108.8 . . ?
N3 C21 H21B 108.8 . . ?
C22 C21 H21A 108.8 . . ?
C22 C21 H21B 108.8 . . ?
H21A C21 H21B 107.7 . . ?
O5 C27 C28 124.7(9) . . ?
O5 C27 N5 130.1(8) . . ?
N5 C27 C28 105.1(6) . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 N5 C29 133.4(9) . . ?
C27 N5 C30 119.9(12) . . ?
C30 N5 C29 105.7(15) . . ?
N5 C29 H29A 109.5 . . ?
N5 C29 H29B 109.5 . . ?
N5 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
N5 C30 H30A 109.5 . . ?
N5 C30 H30B 109.5 . . ?
N5 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Zn1 N1 C5 C4 179.7(3) . . . . ?
Zn1 N1 C1 C2 -178.5(3) . . . . ?
Zn1 N4 C23 C22 175.9(3) 8_565 . . . ?
Zn1 N4 C24 C25 -177.4(3) 8_565 . . . ?
N1 C5 C4 C6 177.6(4) . . . . ?
N1 C5 C4 C3 -1.3(6) . . . . ?
N1 C1 C2 C3 -1.1(7) . . . . ?
N4 C23 C22 C26 1.6(6) . . . . ?
N4 C23 C22 C21 -176.2(4) . . . . ?
N4 C24 C25 C26 1.9(7) . . . . ?
C15 C9 C8 C7 -178.0(4) . . . . ?
C15 C9 C8 C12 1.0(6) . . . . ?
C15 C14 C13 C12 0.5(7) . . . . ?
C15 C14 C19 O4 177.5(4) . . . . ?
C15 C14 C19 N3 -1.9(6) . . . . ?
C15 C16 C17 C18 -0.5(6) . . . . ?
C15 C16 C20 O3 173.1(4) . . . . ?
C15 C16 C20 N3 -7.0(6) . . . . ?
C23 N4 C24 C25 -0.6(6) . . . . ?
C23 C22 C26 C25 -0.2(6) . . . . ?
C23 C22 C21 N3 -119.1(4) . . . . ?
C10 C9 C8 C7 1.4(6) . . . . ?
C10 C9 C8 C12 -179.6(4) . . . . ?
C5 N1 C1 C2 1.1(6) . . . . ?
C5 C4 C6 N2 -93.5(4) . . . . ?
C5 C4 C3 C2 1.2(6) . . . . ?
C4 C3 C2 C1 -0.1(7) . . . . ?
C22 C26 C25 C24 -1.5(7) . . . . ?
C9 C15 C14 C13 0.2(6) . . . . ?
C9 C15 C14 C19 -178.4(4) . . . . ?
C9 C15 C16 C17 1.6(6) . . . . ?
C9 C15 C16 C20 -177.1(3) . . . . ?
C9 C10 C11 O2 179.9(4) . . . . ?
C9 C10 C11 N2 -0.6(5) . . . . ?
C9 C10 C18 C17 1.0(6) . . . . ?
C9 C8 C7 O1 177.6(4) . . . . ?
C9 C8 C7 N2 -1.7(6) . . . . ?
C9 C8 C12 C13 -0.3(6) . . . . ?
C14 C15 C9 C10 179.6(3) . . . . ?
C14 C15 C9 C8 -0.9(6) . . . . ?
C14 C15 C16 C17 -179.4(4) . . . . ?
C14 C15 C16 C20 1.9(6) . . . . ?
C1 N1 C5 C4 0.1(6) . . . . ?
C16 C15 C9 C10 -1.3(5) . . . . ?
C16 C15 C9 C8 178.1(4) . . . . ?
C16 C15 C14 C13 -178.8(4) . . . . ?
C16 C15 C14 C19 2.6(6) . . . . ?
C16 C17 C18 C10 -0.8(7) . . . . ?
C11 N2 C7 O1 -178.4(4) . . . . ?
C11 N2 C7 C8 0.8(6) . . . . ?
C11 N2 C6 C4 90.3(4) . . . . ?
C11 C10 C9 C15 179.1(3) . . . . ?
C11 C10 C9 C8 -0.3(6) . . . . ?
C11 C10 C18 C17 -178.0(4) . . . . ?
C17 C16 C20 O3 -5.5(7) . . . . ?
C17 C16 C20 N3 174.4(4) . . . . ?
C8 C12 C13 C14 -0.4(7) . . . . ?
C20 N3 C19 O4 176.8(4) . . . . ?
C20 N3 C19 C14 -3.7(6) . . . . ?
C20 N3 C21 C22 -105.4(4) . . . . ?
C20 C16 C17 C18 178.1(4) . . . . ?
C26 C22 C21 N3 63.4(5) . . . . ?
C7 N2 C11 O2 179.8(4) . . . . ?
C7 N2 C11 C10 0.3(6) . . . . ?
C7 N2 C6 C4 -86.7(4) . . . . ?
C7 C8 C12 C13 178.6(4) . . . . ?
C18 C10 C9 C15 0.0(6) . . . . ?
C18 C10 C9 C8 -179.4(4) . . . . ?
C18 C10 C11 O2 -1.0(6) . . . . ?
C18 C10 C11 N2 178.5(4) . . . . ?
C6 N2 C11 O2 3.1(6) . . . . ?
C6 N2 C11 C10 -176.4(3) . . . . ?
C6 N2 C7 O1 -1.7(6) . . . . ?
C6 N2 C7 C8 177.6(3) . . . . ?
C6 C4 C3 C2 -177.6(4) . . . . ?
C24 N4 C23 C22 -1.2(6) . . . . ?
C3 C4 C6 N2 85.3(5) . . . . ?
C12 C8 C7 O1 -1.4(7) . . . . ?
C12 C8 C7 N2 179.3(4) . . . . ?
C13 C14 C19 O4 -1.1(7) . . . . ?
C13 C14 C19 N3 179.5(4) . . . . ?
C19 N3 C20 O3 -172.0(4) . . . . ?
C19 N3 C20 C16 8.1(6) . . . . ?
C19 N3 C21 C22 73.1(5) . . . . ?
C19 C14 C13 C12 179.1(4) . . . . ?
C21 N3 C20 O3 6.3(6) . . . . ?
C21 N3 C20 C16 -173.6(3) . . . . ?
C21 N3 C19 O4 -1.5(6) . . . . ?
C21 N3 C19 C14 177.9(3) . . . . ?
C21 C22 C26 C25 177.5(4) . . . . ?
O5 C27 N5 C29 177.8(15) . . . . ?
O5 C27 N5 C30 11.5(17) . . . . ?
C28 C27 N5 C29 -4.1(18) . . . . ?
C28 C27 N5 C30 -170.3(12) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
