# Electronic Supplementary Material (ESI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 2021

####################################################################### 
# 
# 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_complex1
_database_code_depnum_ccdc_archive 'CCDC 2108376'
loop_
_audit_author_name
_audit_author_address
'Jian-Jun Liu'
;Qujing Normal University
China
;
_audit_update_record             
;
2021-09-08 deposited with the CCDC.	2021-11-05 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C58 H24 Cl4 N4 O12 Zn2'
_chemical_formula_sum            'C58 H24 Cl4 N4 O12 Zn2'
_chemical_formula_weight         1241.35

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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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, -z'

_cell_length_a                   13.0525(4)
_cell_length_b                   13.1212(5)
_cell_length_c                   26.5491(8)
_cell_angle_alpha                95.769(3)
_cell_angle_beta                 95.504(3)
_cell_angle_gamma                97.774(3)
_cell_volume                     4454.6(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    153(2)
_cell_measurement_reflns_used    9833
_cell_measurement_theta_min      2.7400
_cell_measurement_theta_max      30.2620

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    0.925
_exptl_crystal_F_000             1248
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.06
_exptl_absorpt_coefficient_mu    0.700
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.79540
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   '(SADABS; Bruker, 2004)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      153(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            31450
_diffrn_reflns_av_unetI/netI     0.0481
_diffrn_reflns_av_R_equivalents  0.0294
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_theta_min         1.836
_diffrn_reflns_theta_max         24.713
_diffrn_reflns_theta_full        24.713
_diffrn_measured_fraction_theta_max 0.962
_diffrn_measured_fraction_theta_full 0.962
_diffrn_reflns_Laue_measured_fraction_max 0.962
_diffrn_reflns_Laue_measured_fraction_full 0.962
_diffrn_reflns_point_group_measured_fraction_max 0.962
_diffrn_reflns_point_group_measured_fraction_full 0.962
_reflns_number_total             14626
_reflns_number_gt                12392
_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.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SMART'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_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)+(0.1376P)²+6.7454P] 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         14626
_refine_ls_number_parameters     721
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0785
_refine_ls_R_factor_gt           0.0692
_refine_ls_wR_factor_ref         0.2213
_refine_ls_wR_factor_gt          0.2128
_refine_ls_goodness_of_fit_ref   1.086
_refine_ls_restrained_S_all      1.086
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.65027(4) 0.22925(4) 0.13351(2) 0.01966(15) Uani 1 1 d . . . . .
Zn2 Zn 0.65170(4) 0.23605(4) 0.24433(2) 0.01868(15) Uani 1 1 d . . . . .
Cl1 Cl 0.80387(16) 0.51754(13) 0.69335(5) 0.0742(6) Uani 1 1 d . . . . .
Cl2 Cl 0.59774(16) 0.54422(10) 0.73796(5) 0.0634(5) Uani 1 1 d . . . . .
Cl3 Cl 0.40176(12) 0.00570(11) 0.63622(5) 0.0531(4) Uani 1 1 d . . . . .
Cl4 Cl 0.60819(14) -0.05393(10) 0.68465(5) 0.0509(4) Uani 1 1 d . . . . .
N1 N 0.6471(3) 0.2549(3) 0.32109(13) 0.0266(8) Uani 1 1 d . . . . .
N2 N 0.6222(4) 0.2732(4) 0.47796(15) 0.0480(13) Uani 1 1 d . . . . .
N3 N 0.6224(3) 0.2178(3) 0.89793(13) 0.0299(9) Uani 1 1 d . . . . .
N4 N 0.6470(3) 0.2139(3) 1.05677(14) 0.0294(9) Uani 1 1 d . . . . .
O1 O 0.7381(4) 0.4201(4) 0.49442(15) 0.0786(16) Uani 1 1 d . . . . .
O2 O 0.4973(4) 0.1287(3) 0.46033(14) 0.0572(12) Uani 1 1 d . . . . .
O3 O 0.6325(3) 0.0458(3) 0.88363(13) 0.0458(10) Uani 1 1 d . . . . .
O4 O 0.6140(3) 0.3892(3) 0.91328(12) 0.0415(9) Uani 1 1 d . . . . .
O5 O 0.4964(2) 0.2188(3) 0.22014(11) 0.0302(7) Uani 1 1 d . . . . .
O6 O 0.4953(2) 0.2224(3) 0.13609(12) 0.0319(8) Uani 1 1 d . . . . .
O7 O -0.1954(2) 0.2445(3) 0.15470(13) 0.0416(9) Uani 1 1 d . . . . .
O8 O -0.1927(2) 0.2465(3) 0.23919(13) 0.0377(8) Uani 1 1 d . . . . .
O9 O 0.6607(3) 0.3880(3) 0.15134(16) 0.0482(10) Uani 1 1 d . . . . .
O10 O 0.6591(3) 0.3865(3) 0.23389(15) 0.0442(9) Uani 1 1 d . . . . .
O11 O 0.6416(3) 1.0784(2) 0.14799(14) 0.0391(9) Uani 1 1 d . . . . .
O12 O 0.6450(3) 1.0811(2) 0.23166(13) 0.0366(8) Uani 1 1 d . . . . .
C1 C 0.5624(4) 0.2786(4) 0.33983(18) 0.0385(12) Uani 1 1 d . . . . .
H1 H 0.5061 0.2896 0.3165 0.046 Uiso 1 1 calc R U . . .
C2 C 0.5499(5) 0.2884(5) 0.3912(2) 0.0490(14) Uani 1 1 d . . . . .
H2 H 0.4877 0.3065 0.4031 0.059 Uiso 1 1 calc R U . . .
C3 C 0.6306(5) 0.2709(4) 0.42372(18) 0.0411(13) Uani 1 1 d . . . . .
C4 C 0.7210(5) 0.2470(5) 0.4054(2) 0.0509(15) Uani 1 1 d . . . . .
H4 H 0.7784 0.2362 0.4281 0.061 Uiso 1 1 calc R U . . .
C5 C 0.7264(4) 0.2389(5) 0.35364(19) 0.0439(13) Uani 1 1 d . . . . .
H5 H 0.7881 0.2216 0.3408 0.053 Uiso 1 1 calc R U . . .
C6 C 0.5524(5) 0.1913(4) 0.4926(2) 0.0471(14) Uani 1 1 d . . . . .
C7 C 0.5504(4) 0.1875(4) 0.54773(19) 0.0399(12) Uani 1 1 d . . . . .
C8 C 0.6132(5) 0.2646(4) 0.58208(18) 0.0412(13) Uani 1 1 d . . . . .
C9 C 0.6724(5) 0.3475(5) 0.5657(2) 0.0529(16) Uani 1 1 d . . . . .
C10 C 0.6798(5) 0.3517(5) 0.5107(2) 0.0531(16) Uani 1 1 d . . . . .
C11 C 0.4861(5) 0.1089(4) 0.56486(19) 0.0463(14) Uani 1 1 d . . . . .
H11 H 0.4380 0.0621 0.5414 0.056 Uiso 1 1 calc R U . . .
C12 C 0.4924(4) 0.0986(4) 0.61746(19) 0.0401(12) Uani 1 1 d . . . . .
C13 C 0.5625(4) 0.1650(4) 0.65230(18) 0.0364(12) Uani 1 1 d . . . . .
C14 C 0.6119(4) 0.2583(4) 0.63493(17) 0.0365(12) Uani 1 1 d . . . . .
C15 C 0.6543(5) 0.3451(4) 0.67112(18) 0.0398(13) Uani 1 1 d . . . . .
C16 C 0.7224(5) 0.4223(4) 0.6527(2) 0.0551(17) Uani 1 1 d . . . . .
C17 C 0.7302(6) 0.4245(5) 0.6006(2) 0.0596(18) Uani 1 1 d . . . . .
H17 H 0.7751 0.4786 0.5893 0.072 Uiso 1 1 calc R U . . .
C18 C 0.5922(4) 0.1509(4) 0.70588(17) 0.0330(11) Uani 1 1 d . . . . .
C19 C 0.6140(4) 0.2414(4) 0.74053(16) 0.0265(10) Uani 1 1 d . . . . .
C20 C 0.6294(4) 0.3411(4) 0.72311(17) 0.0312(11) Uani 1 1 d . . . . .
C21 C 0.6179(5) 0.4260(4) 0.75768(19) 0.0399(13) Uani 1 1 d . . . . .
C22 C 0.6126(4) 0.4161(4) 0.80914(17) 0.0356(12) Uani 1 1 d . . . . .
H22 H 0.6058 0.4750 0.8318 0.043 Uiso 1 1 calc R U . . .
C23 C 0.6171(3) 0.3234(4) 0.82733(16) 0.0264(10) Uani 1 1 d . . . . .
C24 C 0.6175(3) 0.2340(3) 0.79300(16) 0.0240(9) Uani 1 1 d . . . . .
C25 C 0.6162(4) 0.1342(4) 0.81092(17) 0.0274(10) Uani 1 1 d . . . . .
C26 C 0.6140(4) 0.0514(4) 0.77715(17) 0.0327(11) Uani 1 1 d . . . . .
H26 H 0.6193 -0.0138 0.7890 0.039 Uiso 1 1 calc R U . . .
C27 C 0.6042(4) 0.0578(4) 0.72503(17) 0.0320(11) Uani 1 1 d . . . . .
C28 C 0.6246(4) 0.1263(4) 0.86569(18) 0.0335(11) Uani 1 1 d . . . . .
C29 C 0.6185(4) 0.3156(4) 0.88273(17) 0.0319(11) Uani 1 1 d . . . . .
C30 C 0.6320(4) 0.2118(4) 0.95276(16) 0.0290(10) Uani 1 1 d . . . . .
C31 C 0.5527(4) 0.1615(6) 0.9749(2) 0.0578(18) Uani 1 1 d . . . . .
H31 H 0.4912 0.1273 0.9548 0.069 Uiso 1 1 calc R U . . .
C32 C 0.5637(4) 0.1616(5) 1.02704(19) 0.0526(17) Uani 1 1 d . . . . .
H32 H 0.5106 0.1233 1.0425 0.063 Uiso 1 1 calc R U . . .
C33 C 0.7241(4) 0.2617(4) 1.03411(17) 0.0312(11) Uani 1 1 d . . . . .
H33 H 0.7842 0.2970 1.0548 0.037 Uiso 1 1 calc R U . . .
C34 C 0.7202(4) 0.2620(4) 0.98234(17) 0.0328(11) Uani 1 1 d . . . . .
H34 H 0.7767 0.2958 0.9673 0.039 Uiso 1 1 calc R U . . .
C35 C 0.4516(3) 0.2203(3) 0.17592(17) 0.0249(10) Uani 1 1 d . . . . .
C36 C 0.3366(3) 0.2217(3) 0.17078(16) 0.0227(9) Uani 1 1 d . . . . .
C37 C 0.2818(4) 0.2315(4) 0.12373(18) 0.0362(12) Uani 1 1 d . . . . .
H37 H 0.3176 0.2334 0.0942 0.043 Uiso 1 1 calc R U . . .
C38 C 0.1796(4) 0.2382(5) 0.11983(18) 0.0399(13) Uani 1 1 d . . . . .
H38 H 0.1443 0.2451 0.0876 0.048 Uiso 1 1 calc R U . . .
C39 C 0.1236(3) 0.2352(4) 0.16292(16) 0.0259(10) Uani 1 1 d . . . . .
C40 C 0.0158(3) 0.2421(4) 0.16010(17) 0.0318(11) Uani 1 1 d . . . . .
H40 H -0.0213 0.2494 0.1284 0.038 Uiso 1 1 calc R U . . .
C41 C -0.0353(3) 0.2384(4) 0.20296(17) 0.0266(10) Uani 1 1 d . . . . .
C42 C -0.1497(4) 0.2440(3) 0.19844(17) 0.0280(10) Uani 1 1 d . . . . .
C43 C 0.0175(4) 0.2290(4) 0.25011(18) 0.0343(11) Uani 1 1 d . . . . .
H43 H -0.0183 0.2287 0.2796 0.041 Uiso 1 1 calc R U . . .
C44 C 0.1216(4) 0.2202(4) 0.25365(17) 0.0333(11) Uani 1 1 d . . . . .
H44 H 0.1568 0.2120 0.2857 0.040 Uiso 1 1 calc R U . . .
C45 C 0.1773(3) 0.2231(3) 0.21094(16) 0.0233(9) Uani 1 1 d . . . . .
C46 C 0.2839(3) 0.2170(3) 0.21371(16) 0.0238(9) Uani 1 1 d . . . . .
H46 H 0.3208 0.2095 0.2454 0.029 Uiso 1 1 calc R U . . .
C47 C 0.6597(4) 0.4302(4) 0.1959(2) 0.0360(12) Uani 1 1 d . . . . .
C48 C 0.6583(4) 0.5481(4) 0.2029(2) 0.0401(12) Uani 1 1 d . . . . .
C49 C 0.6595(4) 0.6001(4) 0.16213(19) 0.0336(11) Uani 1 1 d . . . . .
H49 H 0.6626 0.5639 0.1296 0.040 Uiso 1 1 calc R U . . .
C50 C 0.6562(4) 0.7119(4) 0.16664(17) 0.0312(11) Uani 1 1 d . . . . .
C51 C 0.6570(4) 0.7672(4) 0.1257(2) 0.0410(13) Uani 1 1 d . . . . .
H51 H 0.6592 0.7335 0.0926 0.049 Uiso 1 1 calc R U . . .
C52 C 0.6546(4) 0.8694(4) 0.1327(2) 0.0415(13) Uani 1 1 d . . . . .
H52 H 0.6569 0.9078 0.1043 0.050 Uiso 1 1 calc R U . . .
C53 C 0.6487(4) 0.9224(3) 0.18225(19) 0.0299(11) Uani 1 1 d . . . . .
C54 C 0.6443(3) 1.0367(3) 0.18841(18) 0.0248(10) Uani 1 1 d . . . . .
C55 C 0.6497(4) 0.8691(4) 0.2226(2) 0.0411(13) Uani 1 1 d . . . . .
H55 H 0.6489 0.9039 0.2556 0.049 Uiso 1 1 calc R U . . .
C56 C 0.6520(4) 0.7583(4) 0.21609(19) 0.0360(12) Uani 1 1 d . . . . .
C57 C 0.6523(5) 0.7033(4) 0.2586(2) 0.0504(15) Uani 1 1 d . . . . .
H57 H 0.6500 0.7376 0.2917 0.060 Uiso 1 1 calc R U . . .
C58 C 0.6562(5) 0.5976(4) 0.2517(2) 0.0500(15) Uani 1 1 d . . . . .
H58 H 0.6573 0.5591 0.2802 0.060 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
Zn1 O7 2.016(3) 1_655 ?
Zn1 O6 2.020(3) . ?
Zn1 N4 2.023(4) 1_554 ?
Zn1 O11 2.044(3) 1_545 ?
Zn1 O9 2.072(4) . ?
Zn1 Zn2 2.9326(6) . ?
Zn2 O10 2.012(3) . ?
Zn2 O12 2.015(3) 1_545 ?
Zn2 O8 2.035(3) 1_655 ?
Zn2 N1 2.036(4) . ?
Zn2 O5 2.042(3) . ?
Cl1 C16 1.735(6) . ?
Cl2 C21 1.731(5) . ?
Cl3 C12 1.726(5) . ?
Cl4 C27 1.737(5) . ?
N1 C1 1.316(6) . ?
N1 C5 1.337(6) . ?
N2 C10 1.366(7) . ?
N2 C6 1.422(7) . ?
N2 C3 1.452(6) . ?
N3 C29 1.389(6) . ?
N3 C28 1.408(6) . ?
N3 C30 1.460(5) . ?
N4 C33 1.337(6) . ?
N4 C32 1.342(6) . ?
N4 Zn1 2.023(4) 1_556 ?
O1 C10 1.236(7) . ?
O2 C6 1.227(6) . ?
O3 C28 1.214(6) . ?
O4 C29 1.208(6) . ?
O5 C35 1.264(5) . ?
O6 C35 1.250(5) . ?
O7 C42 1.255(6) . ?
O7 Zn1 2.016(3) 1_455 ?
O8 C42 1.266(6) . ?
O8 Zn2 2.035(3) 1_455 ?
O9 C47 1.256(7) . ?
O10 C47 1.210(6) . ?
O11 C54 1.252(6) . ?
O11 Zn1 2.044(3) 1_565 ?
O12 C54 1.233(6) . ?
O12 Zn2 2.015(3) 1_565 ?
C1 C2 1.384(7) . ?
C1 H1 0.9500 . ?
C2 C3 1.355(8) . ?
C2 H2 0.9500 . ?
C3 C4 1.381(8) . ?
C4 C5 1.377(7) . ?
C4 H4 0.9500 . ?
C5 H5 0.9500 . ?
C6 C7 1.472(7) . ?
C7 C11 1.381(7) . ?
C7 C8 1.404(7) . ?
C8 C9 1.379(7) . ?
C8 C14 1.415(7) . ?
C9 C17 1.386(8) . ?
C9 C10 1.481(7) . ?
C11 C12 1.412(7) . ?
C11 H11 0.9500 . ?
C12 C13 1.383(7) . ?
C13 C14 1.444(7) . ?
C13 C18 1.475(7) . ?
C14 C15 1.425(7) . ?
C15 C16 1.413(8) . ?
C15 C20 1.452(7) . ?
C16 C17 1.397(8) . ?
C17 H17 0.9500 . ?
C18 C27 1.391(7) . ?
C18 C19 1.406(6) . ?
C19 C24 1.403(6) . ?
C19 C20 1.425(6) . ?
C20 C21 1.405(7) . ?
C21 C22 1.392(7) . ?
C22 C23 1.360(7) . ?
C22 H22 0.9500 . ?
C23 C24 1.413(6) . ?
C23 C29 1.483(6) . ?
C24 C25 1.436(6) . ?
C25 C26 1.332(7) . ?
C25 C28 1.463(6) . ?
C26 C27 1.389(6) . ?
C26 H26 0.9500 . ?
C30 C31 1.364(7) . ?
C30 C34 1.376(7) . ?
C31 C32 1.377(7) . ?
C31 H31 0.9500 . ?
C32 H32 0.9500 . ?
C33 C34 1.371(6) . ?
C33 H33 0.9500 . ?
C34 H34 0.9500 . ?
C35 C36 1.496(6) . ?
C36 C46 1.389(6) . ?
C36 C37 1.405(6) . ?
C37 C38 1.344(7) . ?
C37 H37 0.9500 . ?
C38 C39 1.416(7) . ?
C38 H38 0.9500 . ?
C39 C40 1.417(6) . ?
C39 C45 1.429(6) . ?
C40 C41 1.375(6) . ?
C40 H40 0.9500 . ?
C41 C43 1.395(6) . ?
C41 C42 1.499(6) . ?
C43 C44 1.375(7) . ?
C43 H43 0.9500 . ?
C44 C45 1.405(6) . ?
C44 H44 0.9500 . ?
C45 C46 1.400(6) . ?
C46 H46 0.9500 . ?
C47 C48 1.542(7) . ?
C48 C49 1.335(7) . ?
C48 C58 1.396(8) . ?
C49 C50 1.466(7) . ?
C49 H49 0.9500 . ?
C50 C51 1.366(7) . ?
C50 C56 1.400(7) . ?
C51 C52 1.341(7) . ?
C51 H51 0.9500 . ?
C52 C53 1.438(7) . ?
C52 H52 0.9500 . ?
C53 C55 1.336(7) . ?
C53 C54 1.502(6) . ?
C55 C56 1.450(7) . ?
C55 H55 0.9500 . ?
C56 C57 1.401(8) . ?
C57 C58 1.388(8) . ?
C57 H57 0.9500 . ?
C58 H58 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O7 Zn1 O6 162.02(14) 1_655 . ?
O7 Zn1 N4 100.85(14) 1_655 1_554 ?
O6 Zn1 N4 97.07(14) . 1_554 ?
O7 Zn1 O11 87.62(16) 1_655 1_545 ?
O6 Zn1 O11 90.26(14) . 1_545 ?
N4 Zn1 O11 101.32(16) 1_554 1_545 ?
O7 Zn1 O9 87.80(16) 1_655 . ?
O6 Zn1 O9 86.95(15) . . ?
N4 Zn1 O9 102.54(16) 1_554 . ?
O11 Zn1 O9 156.14(16) 1_545 . ?
O7 Zn1 Zn2 79.74(10) 1_655 . ?
O6 Zn1 Zn2 82.47(9) . . ?
N4 Zn1 Zn2 176.08(12) 1_554 . ?
O11 Zn1 Zn2 74.80(10) 1_545 . ?
O9 Zn1 Zn2 81.34(11) . . ?
O10 Zn2 O12 162.54(15) . 1_545 ?
O10 Zn2 O8 89.35(16) . 1_655 ?
O12 Zn2 O8 87.33(15) 1_545 1_655 ?
O10 Zn2 N1 96.84(15) . . ?
O12 Zn2 N1 100.62(14) 1_545 . ?
O8 Zn2 N1 101.91(15) 1_655 . ?
O10 Zn2 O5 87.89(15) . . ?
O12 Zn2 O5 88.82(14) 1_545 . ?
O8 Zn2 O5 158.09(13) 1_655 . ?
N1 Zn2 O5 100.00(14) . . ?
O10 Zn2 Zn1 77.75(11) . . ?
O12 Zn2 Zn1 84.79(10) 1_545 . ?
O8 Zn2 Zn1 80.47(10) 1_655 . ?
N1 Zn2 Zn1 174.13(11) . . ?
O5 Zn2 Zn1 77.70(8) . . ?
C1 N1 C5 118.1(4) . . ?
C1 N1 Zn2 120.0(3) . . ?
C5 N1 Zn2 121.8(3) . . ?
C10 N2 C6 125.1(4) . . ?
C10 N2 C3 119.1(4) . . ?
C6 N2 C3 115.8(4) . . ?
C29 N3 C28 126.1(4) . . ?
C29 N3 C30 116.2(4) . . ?
C28 N3 C30 117.6(4) . . ?
C33 N4 C32 118.0(4) . . ?
C33 N4 Zn1 121.1(3) . 1_556 ?
C32 N4 Zn1 120.7(3) . 1_556 ?
C35 O5 Zn2 129.2(3) . . ?
C35 O6 Zn1 124.6(3) . . ?
C42 O7 Zn1 128.1(3) . 1_455 ?
C42 O8 Zn2 126.0(3) . 1_455 ?
C47 O9 Zn1 123.0(3) . . ?
C47 O10 Zn2 132.0(4) . . ?
C54 O11 Zn1 132.8(3) . 1_565 ?
C54 O12 Zn2 121.5(3) . 1_565 ?
N1 C1 C2 124.3(5) . . ?
N1 C1 H1 117.8 . . ?
C2 C1 H1 117.8 . . ?
C3 C2 C1 116.9(5) . . ?
C3 C2 H2 121.6 . . ?
C1 C2 H2 121.6 . . ?
C2 C3 C4 120.3(5) . . ?
C2 C3 N2 120.8(5) . . ?
C4 C3 N2 118.9(5) . . ?
C5 C4 C3 118.8(5) . . ?
C5 C4 H4 120.6 . . ?
C3 C4 H4 120.6 . . ?
N1 C5 C4 121.6(5) . . ?
N1 C5 H5 119.2 . . ?
C4 C5 H5 119.2 . . ?
O2 C6 N2 120.7(5) . . ?
O2 C6 C7 123.1(5) . . ?
N2 C6 C7 116.2(4) . . ?
C11 C7 C8 121.1(5) . . ?
C11 C7 C6 119.5(5) . . ?
C8 C7 C6 119.4(5) . . ?
C9 C8 C7 121.9(5) . . ?
C9 C8 C14 119.5(5) . . ?
C7 C8 C14 118.6(5) . . ?
C8 C9 C17 120.5(5) . . ?
C8 C9 C10 120.1(5) . . ?
C17 C9 C10 119.3(5) . . ?
O1 C10 N2 120.6(5) . . ?
O1 C10 C9 122.4(5) . . ?
N2 C10 C9 116.9(5) . . ?
C7 C11 C12 119.5(5) . . ?
C7 C11 H11 120.2 . . ?
C12 C11 H11 120.2 . . ?
C13 C12 C11 121.4(5) . . ?
C13 C12 Cl3 121.9(4) . . ?
C11 C12 Cl3 116.5(4) . . ?
C12 C13 C14 117.2(4) . . ?
C12 C13 C18 126.8(5) . . ?
C14 C13 C18 116.1(4) . . ?
C8 C14 C15 120.7(4) . . ?
C8 C14 C13 119.7(4) . . ?
C15 C14 C13 119.6(4) . . ?
C16 C15 C14 115.4(4) . . ?
C16 C15 C20 127.3(5) . . ?
C14 C15 C20 117.2(4) . . ?
C17 C16 C15 122.0(5) . . ?
C17 C16 Cl1 116.1(4) . . ?
C15 C16 Cl1 121.9(4) . . ?
C9 C17 C16 119.7(5) . . ?
C9 C17 H17 120.1 . . ?
C16 C17 H17 120.1 . . ?
C27 C18 C19 117.1(4) . . ?
C27 C18 C13 126.5(4) . . ?
C19 C18 C13 116.3(4) . . ?
C24 C19 C18 119.6(4) . . ?
C24 C19 C20 119.4(4) . . ?
C18 C19 C20 121.0(4) . . ?
C21 C20 C19 116.9(4) . . ?
C21 C20 C15 126.2(4) . . ?
C19 C20 C15 117.0(4) . . ?
C22 C21 C20 121.2(4) . . ?
C22 C21 Cl2 116.5(4) . . ?
C20 C21 Cl2 122.0(4) . . ?
C23 C22 C21 120.9(4) . . ?
C23 C22 H22 119.6 . . ?
C21 C22 H22 119.6 . . ?
C22 C23 C24 119.6(4) . . ?
C22 C23 C29 120.3(4) . . ?
C24 C23 C29 120.1(4) . . ?
C19 C24 C23 119.9(4) . . ?
C19 C24 C25 119.3(4) . . ?
C23 C24 C25 120.7(4) . . ?
C26 C25 C24 118.8(4) . . ?
C26 C25 C28 121.4(4) . . ?
C24 C25 C28 119.6(4) . . ?
C25 C26 C27 121.9(5) . . ?
C25 C26 H26 119.1 . . ?
C27 C26 H26 119.1 . . ?
C26 C27 C18 121.0(4) . . ?
C26 C27 Cl4 117.8(4) . . ?
C18 C27 Cl4 121.2(4) . . ?
O3 C28 N3 120.1(4) . . ?
O3 C28 C25 123.1(5) . . ?
N3 C28 C25 116.8(4) . . ?
O4 C29 N3 121.1(4) . . ?
O4 C29 C23 122.5(4) . . ?
N3 C29 C23 116.4(4) . . ?
C31 C30 C34 120.1(4) . . ?
C31 C30 N3 120.8(4) . . ?
C34 C30 N3 119.0(4) . . ?
C30 C31 C32 118.6(5) . . ?
C30 C31 H31 120.7 . . ?
C32 C31 H31 120.7 . . ?
N4 C32 C31 122.2(5) . . ?
N4 C32 H32 118.9 . . ?
C31 C32 H32 118.9 . . ?
N4 C33 C34 123.0(4) . . ?
N4 C33 H33 118.5 . . ?
C34 C33 H33 118.5 . . ?
C33 C34 C30 118.0(4) . . ?
C33 C34 H34 121.0 . . ?
C30 C34 H34 121.0 . . ?
O6 C35 O5 125.6(4) . . ?
O6 C35 C36 117.0(4) . . ?
O5 C35 C36 117.4(4) . . ?
C46 C36 C37 119.5(4) . . ?
C46 C36 C35 119.3(4) . . ?
C37 C36 C35 121.2(4) . . ?
C38 C37 C36 121.0(4) . . ?
C38 C37 H37 119.5 . . ?
C36 C37 H37 119.5 . . ?
C37 C38 C39 121.1(4) . . ?
C37 C38 H38 119.4 . . ?
C39 C38 H38 119.4 . . ?
C40 C39 C38 122.5(4) . . ?
C40 C39 C45 118.6(4) . . ?
C38 C39 C45 118.8(4) . . ?
C41 C40 C39 120.4(4) . . ?
C41 C40 H40 119.8 . . ?
C39 C40 H40 119.8 . . ?
C40 C41 C43 121.0(4) . . ?
C40 C41 C42 119.0(4) . . ?
C43 C41 C42 119.9(4) . . ?
O7 C42 O8 125.2(4) . . ?
O7 C42 C41 117.7(4) . . ?
O8 C42 C41 117.1(4) . . ?
C44 C43 C41 119.6(4) . . ?
C44 C43 H43 120.2 . . ?
C41 C43 H43 120.2 . . ?
C43 C44 C45 121.5(4) . . ?
C43 C44 H44 119.3 . . ?
C45 C44 H44 119.3 . . ?
C46 C45 C44 122.7(4) . . ?
C46 C45 C39 118.5(4) . . ?
C44 C45 C39 118.8(4) . . ?
C36 C46 C45 121.0(4) . . ?
C36 C46 H46 119.5 . . ?
C45 C46 H46 119.5 . . ?
O10 C47 O9 125.8(5) . . ?
O10 C47 C48 116.9(5) . . ?
O9 C47 C48 117.3(5) . . ?
C49 C48 C58 121.8(5) . . ?
C49 C48 C47 119.2(5) . . ?
C58 C48 C47 119.0(5) . . ?
C48 C49 C50 121.3(5) . . ?
C48 C49 H49 119.3 . . ?
C50 C49 H49 119.3 . . ?
C51 C50 C56 122.1(5) . . ?
C51 C50 C49 122.8(4) . . ?
C56 C50 C49 115.2(5) . . ?
C52 C51 C50 119.6(5) . . ?
C52 C51 H51 120.2 . . ?
C50 C51 H51 120.2 . . ?
C51 C52 C53 121.6(5) . . ?
C51 C52 H52 119.2 . . ?
C53 C52 H52 119.2 . . ?
C55 C53 C52 119.1(5) . . ?
C55 C53 C54 120.8(5) . . ?
C52 C53 C54 120.0(4) . . ?
O12 C54 O11 126.0(4) . . ?
O12 C54 C53 118.6(4) . . ?
O11 C54 C53 115.4(4) . . ?
C53 C55 C56 120.4(5) . . ?
C53 C55 H55 119.8 . . ?
C56 C55 H55 119.8 . . ?
C50 C56 C57 123.0(5) . . ?
C50 C56 C55 117.2(5) . . ?
C57 C56 C55 119.8(5) . . ?
C58 C57 C56 118.8(5) . . ?
C58 C57 H57 120.6 . . ?
C56 C57 H57 120.6 . . ?
C57 C58 C48 119.9(5) . . ?
C57 C58 H58 120.1 . . ?
C48 C58 H58 120.1 . . ?

_refine_diff_density_max         1.297
_refine_diff_density_min         -0.715
_refine_diff_density_rms         0.106



