# Supplementary Information (SI) for RSC Advances.
# 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_I
_database_code_depnum_ccdc_archive 'CCDC 2358252'
loop_
_audit_author_name
_audit_author_address
Habib
;University of Monastir, Faculty of Sciences of Monastir
Tunisia
;




_audit_update_record             
;
2024-05-26 deposited with the CCDC.	2025-03-25 downloaded from the CCDC.
;

# publcif _publ_body_element loop end

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C59 H45 Cl3 N6 O4 Zn'
_chemical_formula_weight         1073.73

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'
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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   13.0739(14)
_cell_length_b                   33.003(3)
_cell_length_c                   11.6472(12)
_cell_angle_alpha                90
_cell_angle_beta                 98.352(4)
_cell_angle_gamma                90
_cell_volume                     4972.2(9)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9984
_cell_measurement_theta_min      2.5136
_cell_measurement_theta_max      27.4662

_exptl_crystal_description       prism
_exptl_crystal_colour            violet
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.434
_exptl_crystal_F_000             2216
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.290
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.070
_exptl_absorpt_coefficient_mu    0.712
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.888
_exptl_absorpt_correction_T_max  0.951
_exptl_absorpt_process_details   
;
  [Sheldrick, G.M. (2014). SADABS Bruker AXS Inc., Madison, Wisconsin, USA]
;
_exptl_special_details           ?

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_detector                 CMOS-PHOTON70
_diffrn_source                   ?
_diffrn_measurement_device_type  'D8 VENTURE Bruker AXS'
_diffrn_measurement_method       'rotation images'
_diffrn_detector_area_resol_mean 7.39
_diffrn_radiation_source         'Incoatec microfocus sealed tube'
_diffrn_radiation_monochromator  'multilayer monochromator'
_diffrn_source_current           1.00
_diffrn_source_voltage           50.00
_diffrn_source_power             50.0
_diffrn_reflns_number            68934
_diffrn_reflns_av_unetI/netI     0.0209
_diffrn_reflns_av_R_equivalents  0.0323
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -42
_diffrn_reflns_limit_k_max       38
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         1.872
_diffrn_reflns_theta_max         27.488
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             11367
_reflns_number_gt                10090
_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-2013 (Sheldrick, 2013)'
_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)+(0.0509P)²+5.3727P] 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         11367
_refine_ls_number_parameters     658
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0471
_refine_ls_R_factor_gt           0.0415
_refine_ls_wR_factor_ref         0.1103
_refine_ls_wR_factor_gt          0.1066
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_restrained_S_all      1.021
_refine_ls_shift/su_max          0.002
_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
Zn Zn 0.35178(2) 0.14265(2) 0.62724(2) 0.01941(7) Uani 1 1 d . . . . .
N5 N 0.46146(13) 0.14564(5) 0.50735(15) 0.0245(3) Uani 1 1 d . . . . .
C49 C 0.55677(18) 0.15927(7) 0.5429(2) 0.0356(5) Uani 1 1 d . . . . .
H49 H 0.5717 0.1702 0.6190 0.043 Uiso 1 1 calc R U . . .
C50 C 0.63483(18) 0.15839(8) 0.4751(2) 0.0358(5) Uani 1 1 d . . . . .
H50 H 0.7015 0.1685 0.5044 0.043 Uiso 1 1 calc R U . . .
C51 C 0.61536(16) 0.14260(6) 0.36390(18) 0.0249(4) Uani 1 1 d . . . . .
C52 C 0.51546(17) 0.12999(8) 0.3255(2) 0.0354(5) Uani 1 1 d . . . . .
H52 H 0.4977 0.1199 0.2488 0.043 Uiso 1 1 calc R U . . .
C53 C 0.44149(17) 0.13201(8) 0.39878(19) 0.0345(5) Uani 1 1 d . . . . .
H53 H 0.3732 0.1233 0.3704 0.041 Uiso 1 1 calc R U . . .
C54 C 0.69722(15) 0.14006(6) 0.28854(18) 0.0251(4) Uani 1 1 d . . . . .
C55 C 0.76748(16) 0.17149(7) 0.28362(19) 0.0298(4) Uani 1 1 d . . . . .
H55 H 0.7649 0.1951 0.3299 0.036 Uiso 1 1 calc R U . . .
C56 C 0.84119(17) 0.16779(8) 0.2101(2) 0.0359(5) Uani 1 1 d . . . . .
H56 H 0.8878 0.1897 0.2070 0.043 Uiso 1 1 calc R U . . .
N6 N 0.85137(15) 0.13574(7) 0.14359(18) 0.0378(5) Uani 1 1 d . . . . .
C57 C 0.78443(18) 0.10570(8) 0.1497(2) 0.0356(5) Uani 1 1 d . . . . .
H57 H 0.7902 0.0823 0.1034 0.043 Uiso 1 1 calc R U . . .
C58 C 0.70658(16) 0.10629(7) 0.21921(19) 0.0300(4) Uani 1 1 d . . . . .
H58 H 0.6605 0.0840 0.2194 0.036 Uiso 1 1 calc R U . . .
N1 N 0.36307(12) 0.20121(5) 0.69370(13) 0.0201(3) Uani 1 1 d . . . . .
N2 N 0.45775(13) 0.12440(5) 0.76622(14) 0.0220(3) Uani 1 1 d . . . . .
N3 N 0.30798(12) 0.08238(5) 0.60123(14) 0.0222(3) Uani 1 1 d . . . . .
N4 N 0.21714(12) 0.15903(5) 0.52457(14) 0.0212(3) Uani 1 1 d . . . . .
C1 C 0.30944(14) 0.23446(5) 0.64614(16) 0.0197(3) Uani 1 1 d . . . . .
C2 C 0.35238(15) 0.27077(6) 0.70349(17) 0.0223(4) Uani 1 1 d . . . . .
H2 H 0.3295 0.2978 0.6871 0.027 Uiso 1 1 calc R U . . .
C3 C 0.43145(15) 0.25902(6) 0.78519(17) 0.0225(4) Uani 1 1 d . . . . .
H3 H 0.4743 0.2762 0.8371 0.027 Uiso 1 1 calc R U . . .
C4 C 0.43810(14) 0.21547(6) 0.77839(16) 0.0207(4) Uani 1 1 d . . . . .
C5 C 0.51316(14) 0.19157(6) 0.84612(16) 0.0211(4) Uani 1 1 d . . . . .
C6 C 0.52107(15) 0.14926(6) 0.83912(16) 0.0224(4) Uani 1 1 d . . . . .
C7 C 0.59971(16) 0.12539(6) 0.90822(17) 0.0264(4) Uani 1 1 d . . . . .
H7 H 0.6527 0.1353 0.9660 0.032 Uiso 1 1 calc R U . . .
C8 C 0.58381(16) 0.08633(6) 0.87529(18) 0.0270(4) Uani 1 1 d . . . . .
H8 H 0.6238 0.0636 0.9050 0.032 Uiso 1 1 calc R U . . .
C9 C 0.49439(15) 0.08575(6) 0.78614(17) 0.0229(4) Uani 1 1 d . . . . .
C10 C 0.45243(15) 0.05062(6) 0.72993(17) 0.0230(4) Uani 1 1 d . . . . .
C11 C 0.36476(15) 0.04937(6) 0.64510(17) 0.0228(4) Uani 1 1 d . . . . .
C12 C 0.32129(16) 0.01290(6) 0.58941(19) 0.0275(4) Uani 1 1 d . . . . .
H12 H 0.3457 -0.0140 0.6046 0.033 Uiso 1 1 calc R U . . .
C13 C 0.23941(16) 0.02418(6) 0.51173(19) 0.0274(4) Uani 1 1 d . . . . .
H13 H 0.1954 0.0068 0.4618 0.033 Uiso 1 1 calc R U . . .
C14 C 0.23142(14) 0.06778(6) 0.51895(17) 0.0227(4) Uani 1 1 d . . . . .
C15 C 0.15809(15) 0.09152(6) 0.44866(17) 0.0233(4) Uani 1 1 d . . . . .
C16 C 0.15148(15) 0.13394(6) 0.45430(17) 0.0234(4) Uani 1 1 d . . . . .
C17 C 0.07205(16) 0.15768(6) 0.38726(19) 0.0292(4) Uani 1 1 d . . . . .
H17 H 0.0169 0.1476 0.3325 0.035 Uiso 1 1 calc R U . . .
C18 C 0.09018(15) 0.19697(6) 0.41633(19) 0.0275(4) Uani 1 1 d . . . . .
H18 H 0.0503 0.2196 0.3859 0.033 Uiso 1 1 calc R U . . .
C19 C 0.18195(14) 0.19794(6) 0.50273(16) 0.0215(4) Uani 1 1 d . . . . .
C20 C 0.22579(14) 0.23335(6) 0.55578(16) 0.0202(4) Uani 1 1 d . . . . .
C21 C 0.59351(15) 0.21262(6) 0.92972(16) 0.0213(4) Uani 1 1 d . . . . .
C22 C 0.57039(15) 0.22815(6) 1.03432(17) 0.0261(4) Uani 1 1 d . . . . .
H22 H 0.5019 0.2261 1.0520 0.031 Uiso 1 1 calc R U . . .
C23 C 0.64584(16) 0.24643(7) 1.11241(18) 0.0297(4) Uani 1 1 d . . . . .
H23 H 0.6292 0.2564 1.1840 0.036 Uiso 1 1 calc R U . . .
C24 C 0.74632(16) 0.25043(6) 1.08715(18) 0.0262(4) Uani 1 1 d . . . . .
C25 C 0.77117(15) 0.23510(6) 0.98407(17) 0.0246(4) Uani 1 1 d . . . . .
H25 H 0.8395 0.2376 0.9660 0.030 Uiso 1 1 calc R U . . .
C26 C 0.69477(15) 0.21602(6) 0.90729(16) 0.0235(4) Uani 1 1 d . . . . .
H26 H 0.7123 0.2050 0.8374 0.028 Uiso 1 1 calc R U . . .
O1 O 0.81534(12) 0.26899(5) 1.17056(15) 0.0375(4) Uani 1 1 d . . . . .
C27 C 0.91543(18) 0.27823(8) 1.1415(3) 0.0451(6) Uani 1 1 d . . . . .
H27A H 0.9573 0.2913 1.2079 0.068 Uiso 1 1 calc R U . . .
H27B H 0.9082 0.2966 1.0747 0.068 Uiso 1 1 calc R U . . .
H27C H 0.9493 0.2532 1.1222 0.068 Uiso 1 1 calc R U . . .
C28 C 0.50725(15) 0.01152(6) 0.76387(17) 0.0234(4) Uani 1 1 d . . . . .
C29 C 0.48332(16) -0.01109(6) 0.85632(18) 0.0261(4) Uani 1 1 d . . . . .
H29 H 0.4279 -0.0026 0.8952 0.031 Uiso 1 1 calc R U . . .
C30 C 0.53834(16) -0.04601(6) 0.89399(17) 0.0264(4) Uani 1 1 d . . . . .
H30 H 0.5206 -0.0610 0.9578 0.032 Uiso 1 1 calc R U . . .
C31 C 0.61854(16) -0.05851(6) 0.83798(19) 0.0260(4) Uani 1 1 d . . . . .
C32 C 0.6427(2) -0.03674(7) 0.7441(2) 0.0425(6) Uani 1 1 d . . . . .
H32 H 0.6973 -0.0455 0.7045 0.051 Uiso 1 1 calc R U . . .
C33 C 0.5874(2) -0.00217(7) 0.7077(2) 0.0408(6) Uani 1 1 d . . . . .
H33 H 0.6046 0.0125 0.6430 0.049 Uiso 1 1 calc R U . . .
O2 O 0.67650(12) -0.09269(5) 0.86718(15) 0.0339(3) Uani 1 1 d . . . . .
C34 C 0.65583(19) -0.11495(7) 0.9658(2) 0.0374(5) Uani 1 1 d . . . . .
H34A H 0.7020 -0.1385 0.9772 0.056 Uiso 1 1 calc R U . . .
H34B H 0.5838 -0.1242 0.9535 0.056 Uiso 1 1 calc R U . . .
H34C H 0.6674 -0.0975 1.0346 0.056 Uiso 1 1 calc R U . . .
C35 C 0.08500(15) 0.07015(6) 0.35719(19) 0.0264(4) Uani 1 1 d . . . . .
C36 C 0.00972(17) 0.04363(7) 0.3841(2) 0.0348(5) Uani 1 1 d . . . . .
H36 H 0.0026 0.0391 0.4631 0.042 Uiso 1 1 calc R U . . .
C37 C -0.05605(18) 0.02343(7) 0.2968(3) 0.0434(6) Uani 1 1 d . . . . .
H37 H -0.1074 0.0054 0.3166 0.052 Uiso 1 1 calc R U . . .
C38 C -0.04600(18) 0.02975(7) 0.1826(2) 0.0405(6) Uani 1 1 d . . . . .
C39 C 0.02861(18) 0.05612(7) 0.1532(2) 0.0383(5) Uani 1 1 d . . . . .
H39 H 0.0356 0.0604 0.0741 0.046 Uiso 1 1 calc R U . . .
C40 C 0.09287(16) 0.07612(7) 0.2400(2) 0.0307(4) Uani 1 1 d . . . . .
H40 H 0.1435 0.0943 0.2194 0.037 Uiso 1 1 calc R U . . .
O3 O -0.10677(16) 0.01227(6) 0.0887(2) 0.0603(6) Uani 1 1 d . . . . .
C41 C -0.1851(3) -0.01379(12) 0.1085(4) 0.0854(13) Uani 1 1 d . . . . .
H41A H -0.2212 -0.0237 0.0342 0.128 Uiso 1 1 calc R U . . .
H41B H -0.2340 0.0006 0.1502 0.128 Uiso 1 1 calc R U . . .
H41C H -0.1556 -0.0368 0.1553 0.128 Uiso 1 1 calc R U . . .
C42 C 0.18184(14) 0.27275(5) 0.50663(16) 0.0200(4) Uani 1 1 d . . . . .
C43 C 0.19707(15) 0.28349(6) 0.39541(17) 0.0242(4) Uani 1 1 d . . . . .
H43 H 0.2353 0.2658 0.3532 0.029 Uiso 1 1 calc R U . . .
C44 C 0.15820(15) 0.31932(6) 0.34357(18) 0.0255(4) Uani 1 1 d . . . . .
H44 H 0.1701 0.3260 0.2673 0.031 Uiso 1 1 calc R U . . .
C45 C 0.10191(15) 0.34514(6) 0.40419(19) 0.0270(4) Uani 1 1 d . . . . .
C46 C 0.08389(16) 0.33481(6) 0.51599(19) 0.0285(4) Uani 1 1 d . . . . .
H46 H 0.0438 0.3521 0.5571 0.034 Uiso 1 1 calc R U . . .
C47 C 0.12483(15) 0.29916(6) 0.56669(18) 0.0246(4) Uani 1 1 d . . . . .
H47 H 0.1139 0.2926 0.6434 0.030 Uiso 1 1 calc R U . . .
O4 O 0.06328(13) 0.38154(5) 0.36221(16) 0.0392(4) Uani 1 1 d . . . . .
C48 C 0.0783(2) 0.39165(8) 0.2456(3) 0.0497(7) Uani 1 1 d . . . . .
H48A H 0.0477 0.4182 0.2248 0.075 Uiso 1 1 calc R U . . .
H48B H 0.0450 0.3711 0.1919 0.075 Uiso 1 1 calc R U . . .
H48C H 0.1525 0.3925 0.2406 0.075 Uiso 1 1 calc R U . . .
C59 C 0.7820(2) 0.08610(9) 0.7065(4) 0.0663(10) Uani 1 1 d . . . . .
H59 H 0.7056 0.0824 0.7016 0.080 Uiso 1 1 calc R U . . .
Cl1 Cl 0.81301(6) 0.13500(2) 0.75639(9) 0.0667(2) Uani 1 1 d . . . . .
Cl3 Cl 0.81553(9) 0.07995(3) 0.56694(11) 0.0885(3) Uani 1 1 d . . . . .
Cl2 Cl 0.84339(7) 0.04935(3) 0.80093(14) 0.1074(5) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn N4 2.0517(16) . ?
Zn N2 2.0619(16) . ?
Zn N1 2.0794(16) . ?
Zn N3 2.0799(16) . ?
Zn N5 2.1441(17) . ?
N5 C53 1.332(3) . ?
N5 C49 1.333(3) . ?
C49 C50 1.379(3) . ?
C50 C51 1.385(3) . ?
C51 C52 1.382(3) . ?
C51 C54 1.482(3) . ?
C52 C53 1.381(3) . ?
C54 C55 1.392(3) . ?
C54 C58 1.392(3) . ?
C55 C56 1.384(3) . ?
C56 N6 1.329(3) . ?
N6 C57 1.331(3) . ?
C57 C58 1.390(3) . ?
N1 C4 1.369(2) . ?
N1 C1 1.375(2) . ?
N2 C6 1.369(2) . ?
N2 C9 1.370(2) . ?
N3 C14 1.369(2) . ?
N3 C11 1.374(2) . ?
N4 C16 1.374(2) . ?
N4 C19 1.375(2) . ?
C1 C20 1.404(3) . ?
C1 C2 1.445(3) . ?
C2 C3 1.356(3) . ?
C3 C4 1.443(3) . ?
C4 C5 1.408(3) . ?
C5 C6 1.403(3) . ?
C5 C21 1.496(3) . ?
C6 C7 1.444(3) . ?
C7 C8 1.352(3) . ?
C8 C9 1.447(3) . ?
C9 C10 1.403(3) . ?
C10 C11 1.401(3) . ?
C10 C28 1.501(3) . ?
C11 C12 1.444(3) . ?
C12 C13 1.350(3) . ?
C13 C14 1.446(3) . ?
C14 C15 1.405(3) . ?
C15 C16 1.405(3) . ?
C15 C35 1.500(3) . ?
C16 C17 1.438(3) . ?
C17 C18 1.352(3) . ?
C18 C19 1.450(3) . ?
C19 C20 1.405(3) . ?
C20 C42 1.501(2) . ?
C21 C26 1.391(3) . ?
C21 C22 1.395(3) . ?
C22 C23 1.380(3) . ?
C23 C24 1.394(3) . ?
C24 O1 1.371(2) . ?
C24 C25 1.384(3) . ?
C25 C26 1.391(3) . ?
O1 C27 1.431(3) . ?
C28 C29 1.383(3) . ?
C28 C33 1.389(3) . ?
C29 C30 1.395(3) . ?
C30 C31 1.376(3) . ?
C31 O2 1.374(2) . ?
C31 C32 1.383(3) . ?
C32 C33 1.384(3) . ?
O2 C34 1.422(3) . ?
C35 C36 1.387(3) . ?
C35 C40 1.398(3) . ?
C36 C37 1.402(3) . ?
C37 C38 1.371(4) . ?
C38 O3 1.381(3) . ?
C38 C39 1.387(4) . ?
C39 C40 1.384(3) . ?
O3 C41 1.382(4) . ?
C42 C43 1.385(3) . ?
C42 C47 1.399(3) . ?
C43 C44 1.390(3) . ?
C44 C45 1.385(3) . ?
C45 O4 1.366(2) . ?
C45 C46 1.399(3) . ?
C46 C47 1.389(3) . ?
O4 C48 1.440(3) . ?
C59 Cl1 1.743(3) . ?
C59 Cl2 1.751(4) . ?
C59 Cl3 1.756(4) . ?

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 Zn N2 163.01(7) . . ?
N4 Zn N1 88.88(6) . . ?
N2 Zn N1 88.62(6) . . ?
N4 Zn N3 88.42(6) . . ?
N2 Zn N3 88.53(6) . . ?
N1 Zn N3 161.15(6) . . ?
N4 Zn N5 101.92(7) . . ?
N2 Zn N5 95.05(7) . . ?
N1 Zn N5 100.46(6) . . ?
N3 Zn N5 98.35(6) . . ?
C53 N5 C49 117.03(18) . . ?
C53 N5 Zn 123.05(14) . . ?
C49 N5 Zn 119.78(14) . . ?
N5 C49 C50 123.5(2) . . ?
C49 C50 C51 119.5(2) . . ?
C52 C51 C50 116.9(2) . . ?
C52 C51 C54 121.43(19) . . ?
C50 C51 C54 121.65(19) . . ?
C53 C52 C51 120.0(2) . . ?
N5 C53 C52 123.0(2) . . ?
C55 C54 C58 117.3(2) . . ?
C55 C54 C51 121.33(19) . . ?
C58 C54 C51 121.38(19) . . ?
C56 C55 C54 118.8(2) . . ?
N6 C56 C55 124.6(2) . . ?
C56 N6 C57 116.1(2) . . ?
N6 C57 C58 124.3(2) . . ?
C57 C58 C54 118.9(2) . . ?
C4 N1 C1 106.63(15) . . ?
C4 N1 Zn 126.31(12) . . ?
C1 N1 Zn 125.98(12) . . ?
C6 N2 C9 106.73(16) . . ?
C6 N2 Zn 126.04(13) . . ?
C9 N2 Zn 125.68(13) . . ?
C14 N3 C11 106.37(16) . . ?
C14 N3 Zn 126.61(13) . . ?
C11 N3 Zn 125.56(13) . . ?
C16 N4 C19 106.82(15) . . ?
C16 N4 Zn 126.66(13) . . ?
C19 N4 Zn 126.13(13) . . ?
N1 C1 C20 125.27(17) . . ?
N1 C1 C2 109.54(16) . . ?
C20 C1 C2 125.19(17) . . ?
C3 C2 C1 107.02(17) . . ?
C2 C3 C4 106.99(17) . . ?
N1 C4 C5 125.40(17) . . ?
N1 C4 C3 109.82(16) . . ?
C5 C4 C3 124.74(17) . . ?
C6 C5 C4 125.17(17) . . ?
C6 C5 C21 116.69(16) . . ?
C4 C5 C21 118.11(17) . . ?
N2 C6 C5 126.11(17) . . ?
N2 C6 C7 109.62(17) . . ?
C5 C6 C7 124.27(18) . . ?
C8 C7 C6 107.12(18) . . ?
C7 C8 C9 106.92(17) . . ?
N2 C9 C10 125.92(17) . . ?
N2 C9 C8 109.59(17) . . ?
C10 C9 C8 124.48(17) . . ?
C11 C10 C9 125.29(17) . . ?
C11 C10 C28 118.09(17) . . ?
C9 C10 C28 116.62(17) . . ?
N3 C11 C10 125.54(18) . . ?
N3 C11 C12 109.73(17) . . ?
C10 C11 C12 124.73(17) . . ?
C13 C12 C11 107.06(17) . . ?
C12 C13 C14 107.00(18) . . ?
N3 C14 C15 125.40(17) . . ?
N3 C14 C13 109.83(17) . . ?
C15 C14 C13 124.73(18) . . ?
C16 C15 C14 124.73(18) . . ?
C16 C15 C35 117.69(17) . . ?
C14 C15 C35 117.51(17) . . ?
N4 C16 C15 126.24(17) . . ?
N4 C16 C17 109.54(17) . . ?
C15 C16 C17 124.21(18) . . ?
C18 C17 C16 107.47(18) . . ?
C17 C18 C19 106.98(17) . . ?
N4 C19 C20 126.24(17) . . ?
N4 C19 C18 109.19(16) . . ?
C20 C19 C18 124.56(17) . . ?
C1 C20 C19 125.12(17) . . ?
C1 C20 C42 118.47(16) . . ?
C19 C20 C42 116.34(16) . . ?
C26 C21 C22 117.87(18) . . ?
C26 C21 C5 120.86(17) . . ?
C22 C21 C5 121.23(17) . . ?
C23 C22 C21 120.77(19) . . ?
C22 C23 C24 120.53(19) . . ?
O1 C24 C25 124.39(19) . . ?
O1 C24 C23 115.88(18) . . ?
C25 C24 C23 119.71(18) . . ?
C24 C25 C26 119.08(18) . . ?
C21 C26 C25 122.01(18) . . ?
C24 O1 C27 117.27(18) . . ?
C29 C28 C33 117.55(18) . . ?
C29 C28 C10 121.04(18) . . ?
C33 C28 C10 121.32(18) . . ?
C28 C29 C30 121.74(19) . . ?
C31 C30 C29 119.48(19) . . ?
O2 C31 C30 124.03(19) . . ?
O2 C31 C32 116.18(19) . . ?
C30 C31 C32 119.76(18) . . ?
C31 C32 C33 120.1(2) . . ?
C32 C33 C28 121.4(2) . . ?
C31 O2 C34 117.47(17) . . ?
C36 C35 C40 117.7(2) . . ?
C36 C35 C15 122.4(2) . . ?
C40 C35 C15 119.85(18) . . ?
C35 C36 C37 121.1(2) . . ?
C38 C37 C36 119.7(2) . . ?
C37 C38 O3 125.4(2) . . ?
C37 C38 C39 120.3(2) . . ?
O3 C38 C39 114.3(3) . . ?
C40 C39 C38 119.5(2) . . ?
C39 C40 C35 121.5(2) . . ?
C38 O3 C41 118.9(3) . . ?
C43 C42 C47 117.88(17) . . ?
C43 C42 C20 118.65(16) . . ?
C47 C42 C20 123.47(17) . . ?
C42 C43 C44 122.07(18) . . ?
C45 C44 C43 119.33(19) . . ?
O4 C45 C44 123.7(2) . . ?
O4 C45 C46 116.36(19) . . ?
C44 C45 C46 119.91(18) . . ?
C47 C46 C45 119.72(19) . . ?
C46 C47 C42 121.07(19) . . ?
C45 O4 C48 116.59(18) . . ?
Cl1 C59 Cl2 111.6(2) . . ?
Cl1 C59 Cl3 109.78(18) . . ?
Cl2 C59 Cl3 110.37(18) . . ?

_refine_diff_density_max         0.899
_refine_diff_density_min         -0.737
_refine_diff_density_rms         0.060

_shelxl_version_number           2013-4




_publcif_funding_html            
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