# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 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_shelx
_database_code_depnum_ccdc_archive 'CCDC 2044116'
loop_
_audit_author_name
_audit_author_address
'Wei  Xie'
;Jilin Normal University
China
;
_audit_update_record             
;
2020-11-13 deposited with the CCDC.	2021-05-13 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C42 H24 N2 O15 Zn4'
_chemical_formula_weight         1058.19

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'
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'
H H 0.0000 0.0000 '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                   24.677(5)
_cell_length_b                   21.780(5)
_cell_length_c                   25.025(5)
_cell_angle_alpha                90.000(5)
_cell_angle_beta                 109.500(5)
_cell_angle_gamma                90.000(5)
_cell_volume                     12679(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    6901
_cell_measurement_theta_min      0.9
_cell_measurement_theta_max      25.0

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    0.554
_exptl_crystal_F_000             2120
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.15
_exptl_absorpt_coefficient_mu    0.772
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.779
_exptl_absorpt_correction_T_max  0.891
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71069
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX CCD area-detector'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            72906
_diffrn_reflns_av_unetI/netI     0.1105
_diffrn_reflns_av_R_equivalents  0.0980
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         0.875
_diffrn_reflns_theta_max         24.998
_diffrn_reflns_theta_full        24.998
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             22317
_reflns_number_gt                10514
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         22317
_refine_ls_number_parameters     563
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1188
_refine_ls_R_factor_gt           0.0578
_refine_ls_wR_factor_ref         0.2440
_refine_ls_wR_factor_gt          0.1774
_refine_ls_goodness_of_fit_ref   0.718
_refine_ls_restrained_S_all      0.718
_refine_ls_shift/su_max          0.073
_refine_ls_shift/su_mean         0.013

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 0.23629(2) 0.08228(3) 0.26676(2) 0.05985(19) Uani 1 1 d . . . . .
Zn2 Zn 0.30099(2) -0.02073(3) 0.22075(2) 0.05726(19) Uani 1 1 d . . . . .
Zn3 Zn 0.28692(3) -0.03690(3) 0.34251(3) 0.0674(2) Uani 1 1 d . . . . .
Zn4 Zn 0.17944(3) -0.04668(3) 0.23133(3) 0.0697(2) Uani 1 1 d . . . . .
O1 O 0.25207(13) -0.00421(14) 0.26509(13) 0.0558(8) Uani 1 1 d . . . . .
O4 O 0.26580(18) 0.1218(2) 0.3405(2) 0.0941(13) Uani 1 1 d . . . . .
O2 O 0.33426(17) 0.05621(19) 0.20565(18) 0.0830(12) Uani 1 1 d . . . . .
O11 O 0.26049(18) -0.0548(2) 0.14486(17) 0.0873(12) Uani 1 1 d . . . . .
O6 O 0.36510(16) -0.07596(18) 0.25447(18) 0.0823(11) Uani 1 1 d . . . . .
O3 O 0.26935(17) 0.12347(18) 0.21478(18) 0.0849(12) Uani 1 1 d . . . . .
O13 O 0.15566(18) 0.1046(2) 0.23432(18) 0.0907(13) Uani 1 1 d . . . . .
O12 O 0.1181(2) 0.0095(3) 0.2165(3) 0.165(3) Uani 1 1 d . . . . .
O8 O 0.2339(2) -0.0982(2) 0.3560(2) 0.1146(17) Uani 1 1 d . . . . .
N1 N 0.5963(2) -0.2081(3) 0.4074(2) 0.1029(19) Uani 1 1 d . . . . .
O5 O 0.2772(4) 0.0338(3) 0.3857(3) 0.189(4) Uani 1 1 d . . . . .
C19 C 0.5391(3) -0.1844(3) 0.3796(3) 0.092(2) Uani 1 1 d . . . . .
C24 C 0.1428(3) -0.2303(3) 0.3071(3) 0.102(2) Uani 1 1 d . . . . .
H24 H 0.134923 -0.225324 0.268309 0.122 Uiso 1 1 calc R U . . .
C10 C 0.3110(3) 0.1852(3) 0.4446(3) 0.100(2) Uani 1 1 d . . . . .
H10 H 0.291036 0.208815 0.413173 0.120 Uiso 1 1 calc R U . . .
O7 O 0.3446(3) -0.0919(3) 0.3316(3) 0.214(4) Uani 1 1 d . . . . .
O9 O 0.1746(2) -0.1219(2) 0.2672(2) 0.1139(16) Uani 1 1 d . . . . .
C28 C 0.1869(3) -0.1957(3) 0.4005(3) 0.104(2) Uani 1 1 d . . . . .
H28 H 0.210203 -0.167850 0.426075 0.124 Uiso 1 1 calc R U . . .
C11 C 0.3402(3) 0.2134(3) 0.4954(3) 0.099(2) Uani 1 1 d . . . . .
H11 H 0.338947 0.255944 0.498291 0.119 Uiso 1 1 calc R U . . .
C20 C 0.5191(3) -0.1734(3) 0.3228(3) 0.099(2) Uani 1 1 d . . . . .
H20 H 0.541804 -0.183564 0.301000 0.119 Uiso 1 1 calc R U . . .
C25 C 0.1208(3) -0.2795(3) 0.3263(3) 0.106(2) Uani 1 1 d . . . . .
H25 H 0.097916 -0.307692 0.300635 0.127 Uiso 1 1 calc R U . . .
C26 C 0.1323(3) -0.2880(3) 0.3835(3) 0.094(2) Uani 1 1 d . . . . .
O10 O 0.1771(2) -0.0752(2) 0.1575(2) 0.1154(17) Uani 1 1 d . . . . .
N2 N 0.1088(2) -0.3382(3) 0.4039(2) 0.113(2) Uani 1 1 d . . . . .
C29 C 0.2091(3) -0.0746(3) 0.1283(3) 0.0768(16) Uani 1 1 d . . . . .
C3 C 0.3916(3) 0.1515(3) 0.1713(3) 0.092(2) Uani 1 1 d . . . . .
H3 H 0.413938 0.117857 0.188179 0.110 Uiso 1 1 calc R U . . .
C1 C 0.3110(3) 0.1091(3) 0.1996(2) 0.0724(15) Uani 1 1 d . . . . .
C7 C 0.3029(3) 0.2057(3) 0.1449(3) 0.092(2) Uani 1 1 d . . . . .
H7 H 0.265248 0.208909 0.144782 0.110 Uiso 1 1 calc R U . . .
C40 C 0.0531(3) -0.3611(3) 0.3719(3) 0.099(2) Uani 1 1 d . . . . .
C30 C 0.1839(3) -0.0970(3) 0.0695(2) 0.0814(18) Uani 1 1 d . . . . .
C2 C 0.3356(2) 0.1569(3) 0.1710(2) 0.0720(15) Uani 1 1 d . . . . .
C21 C 0.4648(3) -0.1468(3) 0.2965(3) 0.095(2) Uani 1 1 d . . . . .
H21 H 0.451164 -0.141232 0.257466 0.114 Uiso 1 1 calc R U . . .
C31 C 0.2160(3) -0.1028(3) 0.0339(3) 0.097(2) Uani 1 1 d . . . . .
H31 H 0.254664 -0.092070 0.046803 0.116 Uiso 1 1 calc R U . . .
C42 C 0.0109(3) 0.0545(3) 0.1567(4) 0.116(3) Uani 1 1 d . . . . .
H42 H 0.017423 0.012535 0.155352 0.140 Uiso 1 1 calc R U . . .
C41 C 0.0427(3) -0.4229(4) 0.3702(3) 0.119(3) Uani 1 1 d . . . . .
H41 H 0.072699 -0.449813 0.387615 0.143 Uiso 1 1 calc R U . . .
C8 C 0.2819(4) 0.0907(4) 0.3837(3) 0.104(2) Uani 1 1 d . . . . .
C35 C 0.1263(3) -0.1127(4) 0.0493(3) 0.110(3) Uani 1 1 d . . . . .
H35 H 0.103960 -0.108738 0.072646 0.132 Uiso 1 1 calc R U . . .
C37 C 0.0554(3) 0.0920(3) 0.1857(3) 0.097(2) Uani 1 1 d . . . . .
C16 C 0.4323(3) -0.1295(3) 0.3280(3) 0.094(2) Uani 1 1 d . . . . .
C33 C 0.1345(3) -0.3598(3) 0.4600(3) 0.099(2) Uani 1 1 d . . . . .
C23 C 0.1765(3) -0.1874(3) 0.3442(3) 0.0886(19) Uani 1 1 d . . . . .
C17 C 0.4535(3) -0.1407(5) 0.3861(4) 0.147(4) Uani 1 1 d . . . . .
H17 H 0.432531 -0.127722 0.408742 0.177 Uiso 1 1 calc R U . . .
C9 C 0.3114(3) 0.1225(3) 0.4402(3) 0.0915(19) Uani 1 1 d . . . . .
C12 C 0.3710(3) 0.1797(3) 0.5413(2) 0.089(2) Uani 1 1 d . . . . .
C5 C 0.6197(3) -0.2527(3) 0.3806(2) 0.0832(18) Uani 1 1 d . . . . .
C22 C 0.1966(4) -0.1316(3) 0.3214(4) 0.101(2) Uani 1 1 d . . . . .
C36 C 0.1142(3) 0.0672(4) 0.2132(3) 0.106(2) Uani 1 1 d . . . . .
C39 C 0.0095(3) -0.3200(3) 0.3452(3) 0.115(3) Uani 1 1 d . . . . .
H39 H 0.016165 -0.277867 0.346740 0.138 Uiso 1 1 calc R U . . .
C4 C 0.4140(3) 0.1970(3) 0.1460(3) 0.101(2) Uani 1 1 d . . . . .
H4 H 0.451800 0.194137 0.146608 0.121 Uiso 1 1 calc R U . . .
C38 C 0.0453(3) 0.1556(3) 0.1843(3) 0.110(2) Uani 1 1 d . . . . .
H38 H 0.075140 0.182006 0.203164 0.131 Uiso 1 1 calc R U . . .
C32 C 0.1912(3) -0.3755(4) 0.4792(3) 0.109(3) Uani 1 1 d . . . . .
H32 H 0.213130 -0.371715 0.455602 0.130 Uiso 1 1 calc R U . . .
C27 C 0.1641(3) -0.2438(3) 0.4204(3) 0.106(2) Uani 1 1 d . . . . .
H27 H 0.170017 -0.246980 0.459004 0.128 Uiso 1 1 calc R U . . .
C15 C 0.3768(3) -0.0970(3) 0.3028(4) 0.101(2) Uani 1 1 d . . . . .
C6 C 0.3247(3) 0.2505(3) 0.1188(3) 0.099(2) Uani 1 1 d . . . . .
H6 H 0.301429 0.283073 0.100588 0.119 Uiso 1 1 calc R U . . .
C14 C 0.3395(4) 0.0888(3) 0.4880(3) 0.142(4) Uani 1 1 d . . . . .
H14 H 0.337551 0.046158 0.486016 0.170 Uiso 1 1 calc R U . . .
C34 C 0.1020(3) -0.3657(4) 0.4949(3) 0.119(3) Uani 1 1 d . . . . .
H34 H 0.063285 -0.355105 0.481573 0.142 Uiso 1 1 calc R U . . .
C18 C 0.5044(3) -0.1705(4) 0.4103(3) 0.134(3) Uani 1 1 d . . . . .
H18 H 0.515644 -0.181500 0.448400 0.161 Uiso 1 1 calc R U . . .
O14 O 0.3337(4) -0.0710(6) 0.4332(4) 0.279(5) Uani 1 1 d . . . . .
C13 C 0.3699(4) 0.1158(4) 0.5380(3) 0.128(3) Uani 1 1 d . . . . .
H13 H 0.389553 0.092142 0.569364 0.153 Uiso 1 1 calc R U . . .
O15 O 0.3750(5) 0.0215(5) 0.3554(5) 0.277(5) Uiso 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
Zn1 O1 1.927(3) . ?
Zn1 O13 1.943(4) . ?
Zn1 O4 1.943(4) . ?
Zn1 O3 1.968(4) . ?
Zn1 Zn4 3.1326(10) . ?
Zn2 O1 1.927(3) . ?
Zn2 O6 1.942(4) . ?
Zn2 O2 1.958(4) . ?
Zn2 O11 1.972(4) . ?
Zn2 Zn4 3.1490(11) . ?
Zn3 O7 1.948(6) . ?
Zn3 O5 1.941(6) . ?
Zn3 O8 1.975(4) . ?
Zn3 O1 1.972(3) . ?
Zn3 O14 2.298(10) . ?
Zn3 O15 2.445(11) . ?
Zn3 Zn4 3.1456(10) . ?
Zn4 O9 1.892(4) . ?
Zn4 O12 1.884(5) . ?
Zn4 O10 1.932(5) . ?
Zn4 O1 1.942(3) . ?
O4 C8 1.224(8) . ?
O2 C1 1.274(7) . ?
O11 C29 1.270(7) . ?
O6 C15 1.234(8) . ?
O3 C1 1.248(7) . ?
O13 C36 1.276(9) . ?
O12 C36 1.262(9) . ?
O8 C22 1.262(8) . ?
N1 C12 1.411(7) 3_656 ?
N1 C5 1.408(7) . ?
N1 C19 1.445(7) . ?
O5 C8 1.246(8) . ?
C19 C18 1.362(9) . ?
C19 C20 1.361(8) . ?
C24 C23 1.383(8) . ?
C24 C25 1.361(7) . ?
C24 H24 0.9300 . ?
C10 C9 1.370(9) . ?
C10 C11 1.379(8) . ?
C10 H10 0.9300 . ?
O7 C15 1.244(8) . ?
O9 C22 1.299(8) . ?
C28 C23 1.356(8) . ?
C28 C27 1.359(8) . ?
C28 H28 0.9300 . ?
C11 C12 1.363(8) . ?
C11 H11 0.9300 . ?
C20 C21 1.405(8) . ?
C20 H20 0.9300 . ?
C25 C26 1.377(8) . ?
C25 H25 0.9300 . ?
C26 C27 1.382(9) . ?
C26 N2 1.410(7) . ?
O10 C29 1.244(7) . ?
N2 C33 1.414(7) . ?
N2 C40 1.429(7) . ?
C29 C30 1.476(8) . ?
C3 C4 1.386(8) . ?
C3 C2 1.386(8) . ?
C3 H3 0.9300 . ?
C1 C2 1.500(7) . ?
C7 C2 1.363(8) . ?
C7 C6 1.381(8) . ?
C7 H7 0.9300 . ?
C40 C41 1.369(9) . ?
C40 C39 1.388(9) . ?
C30 C35 1.383(8) . ?
C30 C31 1.382(8) . ?
C21 C16 1.352(8) . ?
C21 H21 0.9300 . ?
C31 C32 1.381(8) 4 ?
C31 H31 0.9300 . ?
C42 C41 1.361(8) 2 ?
C42 C37 1.368(9) . ?
C42 H42 0.9300 . ?
C41 H41 0.9300 . ?
C8 C9 1.526(9) . ?
C35 C34 1.375(9) 4 ?
C35 H35 0.9300 . ?
C37 C38 1.405(9) . ?
C37 C36 1.484(9) . ?
C16 C17 1.392(9) . ?
C16 C15 1.482(8) . ?
C33 C34 1.374(9) . ?
C33 C32 1.363(9) . ?
C23 C22 1.495(8) . ?
C17 C18 1.364(9) . ?
C17 H17 0.9300 . ?
C9 C14 1.377(9) . ?
C12 C13 1.393(9) . ?
C5 C6 1.369(8) 2_645 ?
C5 C4 1.401(8) 2_645 ?
C39 C38 1.410(8) 2_545 ?
C39 H39 0.9300 . ?
C4 H4 0.9300 . ?
C38 H38 0.9300 . ?
C32 H32 0.9300 . ?
C27 H27 0.9300 . ?
C6 H6 0.9300 . ?
C14 C13 1.359(9) . ?
C14 H14 0.9300 . ?
C34 H34 0.9300 . ?
C18 H18 0.9300 . ?
C13 H13 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Zn1 O13 114.94(17) . . ?
O1 Zn1 O4 116.03(18) . . ?
O13 Zn1 O4 107.03(19) . . ?
O1 Zn1 O3 107.47(16) . . ?
O13 Zn1 O3 101.67(18) . . ?
O4 Zn1 O3 108.6(2) . . ?
O1 Zn1 Zn4 36.09(9) . . ?
O13 Zn1 Zn4 78.85(14) . . ?
O4 Zn1 Zn4 131.00(16) . . ?
O3 Zn1 Zn4 117.84(13) . . ?
O1 Zn2 O6 116.21(17) . . ?
O1 Zn2 O2 109.58(15) . . ?
O6 Zn2 O2 106.31(18) . . ?
O1 Zn2 O11 114.29(16) . . ?
O6 Zn2 O11 105.22(18) . . ?
O2 Zn2 O11 104.29(19) . . ?
O1 Zn2 Zn4 35.67(10) . . ?
O6 Zn2 Zn4 120.87(13) . . ?
O2 Zn2 Zn4 129.98(12) . . ?
O11 Zn2 Zn4 79.78(13) . . ?
O7 Zn3 O5 142.9(4) . . ?
O7 Zn3 O8 99.5(3) . . ?
O5 Zn3 O8 103.3(3) . . ?
O7 Zn3 O1 100.6(2) . . ?
O5 Zn3 O1 99.5(2) . . ?
O8 Zn3 O1 108.36(18) . . ?
O7 Zn3 O14 77.9(4) . . ?
O5 Zn3 O14 79.7(4) . . ?
O8 Zn3 O14 75.9(3) . . ?
O1 Zn3 O14 175.7(3) . . ?
O7 Zn3 O15 71.3(4) . . ?
O5 Zn3 O15 77.5(3) . . ?
O8 Zn3 O15 160.0(3) . . ?
O1 Zn3 O15 91.1(3) . . ?
O14 Zn3 O15 84.7(4) . . ?
O7 Zn3 Zn4 105.9(3) . . ?
O5 Zn3 Zn4 108.8(3) . . ?
O8 Zn3 Zn4 72.18(16) . . ?
O1 Zn3 Zn4 36.19(9) . . ?
O14 Zn3 Zn4 148.1(3) . . ?
O15 Zn3 Zn4 127.0(3) . . ?
O9 Zn4 O12 118.9(3) . . ?
O9 Zn4 O10 100.9(2) . . ?
O12 Zn4 O10 104.8(3) . . ?
O9 Zn4 O1 113.68(19) . . ?
O12 Zn4 O1 109.9(2) . . ?
O10 Zn4 O1 107.34(17) . . ?
O9 Zn4 Zn1 137.37(16) . . ?
O12 Zn4 Zn1 74.21(19) . . ?
O10 Zn4 Zn1 115.26(15) . . ?
O1 Zn4 Zn1 35.77(9) . . ?
O9 Zn4 Zn3 78.87(16) . . ?
O12 Zn4 Zn3 121.0(2) . . ?
O10 Zn4 Zn3 127.94(16) . . ?
O1 Zn4 Zn3 36.84(9) . . ?
Zn1 Zn4 Zn3 61.53(2) . . ?
O9 Zn4 Zn2 114.10(17) . . ?
O12 Zn4 Zn2 126.3(2) . . ?
O10 Zn4 Zn2 72.69(15) . . ?
O1 Zn4 Zn2 35.35(9) . . ?
Zn1 Zn4 Zn2 60.90(2) . . ?
Zn3 Zn4 Zn2 61.10(2) . . ?
Zn4 O1 Zn2 108.97(16) . . ?
Zn4 O1 Zn1 108.14(15) . . ?
Zn2 O1 Zn1 111.41(15) . . ?
Zn4 O1 Zn3 106.98(15) . . ?
Zn2 O1 Zn3 110.29(15) . . ?
Zn1 O1 Zn3 110.90(15) . . ?
C8 O4 Zn1 120.1(5) . . ?
C1 O2 Zn2 126.6(4) . . ?
C29 O11 Zn2 124.9(4) . . ?
C15 O6 Zn2 123.1(4) . . ?
C1 O3 Zn1 130.7(4) . . ?
C36 O13 Zn1 125.5(4) . . ?
C36 O12 Zn4 134.4(6) . . ?
C22 O8 Zn3 130.2(5) . . ?
C12 N1 C5 122.4(5) 3_656 . ?
C12 N1 C19 116.8(5) 3_656 . ?
C5 N1 C19 120.5(5) . . ?
C8 O5 Zn3 137.4(5) . . ?
C18 C19 C20 118.3(6) . . ?
C18 C19 N1 120.3(6) . . ?
C20 C19 N1 121.4(6) . . ?
C23 C24 C25 121.1(6) . . ?
C23 C24 H24 119.4 . . ?
C25 C24 H24 119.4 . . ?
C9 C10 C11 120.1(6) . . ?
C9 C10 H10 120.0 . . ?
C11 C10 H10 120.0 . . ?
C15 O7 Zn3 140.8(5) . . ?
C22 O9 Zn4 124.4(4) . . ?
C23 C28 C27 121.8(6) . . ?
C23 C28 H28 119.1 . . ?
C27 C28 H28 119.1 . . ?
C10 C11 C12 120.7(6) . . ?
C10 C11 H11 119.7 . . ?
C12 C11 H11 119.7 . . ?
C19 C20 C21 121.2(6) . . ?
C19 C20 H20 119.4 . . ?
C21 C20 H20 119.4 . . ?
C26 C25 C24 120.3(6) . . ?
C26 C25 H25 119.8 . . ?
C24 C25 H25 119.8 . . ?
C25 C26 C27 118.4(5) . . ?
C25 C26 N2 120.9(6) . . ?
C27 C26 N2 120.6(6) . . ?
C29 O10 Zn4 137.5(4) . . ?
C26 N2 C33 121.0(5) . . ?
C26 N2 C40 120.2(5) . . ?
C33 N2 C40 117.9(5) . . ?
O10 C29 O11 124.9(6) . . ?
O10 C29 C30 116.3(6) . . ?
O11 C29 C30 118.8(6) . . ?
C4 C3 C2 119.2(6) . . ?
C4 C3 H3 120.4 . . ?
C2 C3 H3 120.4 . . ?
O3 C1 O2 125.1(5) . . ?
O3 C1 C2 118.5(6) . . ?
O2 C1 C2 116.4(6) . . ?
C2 C7 C6 121.1(6) . . ?
C2 C7 H7 119.4 . . ?
C6 C7 H7 119.4 . . ?
C41 C40 C39 120.8(6) . . ?
C41 C40 N2 119.7(6) . . ?
C39 C40 N2 119.4(6) . . ?
C35 C30 C31 118.9(5) . . ?
C35 C30 C29 119.1(6) . . ?
C31 C30 C29 122.1(6) . . ?
C7 C2 C3 119.9(5) . . ?
C7 C2 C1 120.0(5) . . ?
C3 C2 C1 120.1(5) . . ?
C16 C21 C20 120.1(6) . . ?
C16 C21 H21 120.0 . . ?
C20 C21 H21 120.0 . . ?
C30 C31 C32 120.6(6) . 4 ?
C30 C31 H31 119.7 . . ?
C32 C31 H31 119.7 4 . ?
C41 C42 C37 121.5(7) 2 . ?
C41 C42 H42 119.3 2 . ?
C37 C42 H42 119.3 . . ?
C42 C41 C40 120.8(7) 2_545 . ?
C42 C41 H41 119.6 2_545 . ?
C40 C41 H41 119.6 . . ?
O4 C8 O5 125.4(7) . . ?
O4 C8 C9 118.8(7) . . ?
O5 C8 C9 115.9(8) . . ?
C30 C35 C34 120.0(6) . 4 ?
C30 C35 H35 120.0 . . ?
C34 C35 H35 120.0 4 . ?
C38 C37 C42 118.1(6) . . ?
C38 C37 C36 120.6(7) . . ?
C42 C37 C36 121.0(7) . . ?
C21 C16 C17 118.0(6) . . ?
C21 C16 C15 121.9(6) . . ?
C17 C16 C15 120.0(7) . . ?
C34 C33 C32 120.0(6) . . ?
C34 C33 N2 119.9(6) . . ?
C32 C33 N2 120.1(6) . . ?
C28 C23 C24 118.0(5) . . ?
C28 C23 C22 122.3(6) . . ?
C24 C23 C22 119.6(6) . . ?
C18 C17 C16 121.2(7) . . ?
C18 C17 H17 119.4 . . ?
C16 C17 H17 119.4 . . ?
C10 C9 C14 118.6(6) . . ?
C10 C9 C8 120.9(7) . . ?
C14 C9 C8 120.6(7) . . ?
C11 C12 N1 121.3(6) . 3_656 ?
C11 C12 C13 119.6(6) . . ?
N1 C12 C13 119.2(5) 3_656 . ?
C6 C5 C4 118.6(5) 2_645 2_645 ?
C6 C5 N1 121.9(6) 2_645 . ?
C4 C5 N1 119.5(6) 2_645 . ?
O8 C22 O9 125.2(6) . . ?
O8 C22 C23 117.8(7) . . ?
O9 C22 C23 117.0(7) . . ?
O12 C36 O13 125.1(6) . . ?
O12 C36 C37 115.8(8) . . ?
O13 C36 C37 119.0(7) . . ?
C38 C39 C40 117.5(6) 2_545 . ?
C38 C39 H39 121.2 2_545 . ?
C40 C39 H39 121.2 . . ?
C3 C4 C5 120.8(6) . 2_655 ?
C3 C4 H4 119.6 . . ?
C5 C4 H4 119.6 2_655 . ?
C37 C38 C39 121.1(7) . 2 ?
C37 C38 H38 119.4 . . ?
C39 C38 H38 119.4 2 . ?
C33 C32 C31 120.0(6) . 4_556 ?
C33 C32 H32 120.0 . . ?
C31 C32 H32 120.0 4_556 . ?
C26 C27 C28 120.2(6) . . ?
C26 C27 H27 119.9 . . ?
C28 C27 H27 119.9 . . ?
O6 C15 O7 123.3(6) . . ?
O6 C15 C16 118.4(7) . . ?
O7 C15 C16 118.3(7) . . ?
C5 C6 C7 120.4(6) 2_655 . ?
C5 C6 H6 119.8 2_655 . ?
C7 C6 H6 119.8 . . ?
C13 C14 C9 122.0(7) . . ?
C13 C14 H14 119.0 . . ?
C9 C14 H14 119.0 . . ?
C33 C34 C35 120.6(7) . 4_556 ?
C33 C34 H34 119.7 . . ?
C35 C34 H34 119.7 4_556 . ?
C19 C18 C17 120.9(7) . . ?
C19 C18 H18 119.6 . . ?
C17 C18 H18 119.5 . . ?
C14 C13 C12 118.8(7) . . ?
C14 C13 H13 120.6 . . ?
C12 C13 H13 120.6 . . ?

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
O9 Zn4 O12 C36 149.8(8) . . . . ?
O10 Zn4 O12 C36 -98.6(9) . . . . ?
O1 Zn4 O12 C36 16.4(10) . . . . ?
Zn1 Zn4 O12 C36 14.0(8) . . . . ?
Zn3 Zn4 O12 C36 55.5(10) . . . . ?
Zn2 Zn4 O12 C36 -19.5(10) . . . . ?
C12 N1 C19 C18 -43.1(11) 3_656 . . . ?
C5 N1 C19 C18 143.8(8) . . . . ?
C12 N1 C19 C20 134.7(7) 3_656 . . . ?
C5 N1 C19 C20 -38.4(10) . . . . ?
O12 Zn4 O9 C22 -95.4(6) . . . . ?
O10 Zn4 O9 C22 150.9(6) . . . . ?
O1 Zn4 O9 C22 36.4(6) . . . . ?
Zn1 Zn4 O9 C22 2.7(7) . . . . ?
Zn3 Zn4 O9 C22 24.1(6) . . . . ?
Zn2 Zn4 O9 C22 75.2(6) . . . . ?
C9 C10 C11 C12 1.8(11) . . . . ?
C18 C19 C20 C21 1.7(12) . . . . ?
N1 C19 C20 C21 -176.2(7) . . . . ?
C23 C24 C25 C26 -0.5(12) . . . . ?
C24 C25 C26 C27 3.0(12) . . . . ?
C24 C25 C26 N2 178.7(7) . . . . ?
C25 C26 N2 C33 157.8(8) . . . . ?
C27 C26 N2 C33 -26.6(11) . . . . ?
C25 C26 N2 C40 -33.5(11) . . . . ?
C27 C26 N2 C40 142.1(8) . . . . ?
Zn4 O10 C29 O11 5.4(12) . . . . ?
Zn4 O10 C29 C30 -172.7(5) . . . . ?
Zn2 O11 C29 O10 0.0(9) . . . . ?
Zn2 O11 C29 C30 178.0(4) . . . . ?
Zn1 O3 C1 O2 16.3(9) . . . . ?
Zn1 O3 C1 C2 -164.9(4) . . . . ?
Zn2 O2 C1 O3 17.2(9) . . . . ?
Zn2 O2 C1 C2 -161.6(4) . . . . ?
C26 N2 C40 C41 142.7(8) . . . . ?
C33 N2 C40 C41 -48.3(11) . . . . ?
C26 N2 C40 C39 -40.3(11) . . . . ?
C33 N2 C40 C39 128.8(8) . . . . ?
O10 C29 C30 C35 4.7(10) . . . . ?
O11 C29 C30 C35 -173.6(6) . . . . ?
O10 C29 C30 C31 -175.2(7) . . . . ?
O11 C29 C30 C31 6.6(10) . . . . ?
C6 C7 C2 C3 -0.3(10) . . . . ?
C6 C7 C2 C1 179.4(6) . . . . ?
C4 C3 C2 C7 1.5(10) . . . . ?
C4 C3 C2 C1 -178.2(6) . . . . ?
O3 C1 C2 C7 -22.3(9) . . . . ?
O2 C1 C2 C7 156.6(6) . . . . ?
O3 C1 C2 C3 157.4(6) . . . . ?
O2 C1 C2 C3 -23.7(8) . . . . ?
C19 C20 C21 C16 2.7(11) . . . . ?
C35 C30 C31 C32 -0.5(11) . . . 4 ?
C29 C30 C31 C32 179.4(7) . . . 4 ?
C39 C40 C41 C42 -1.5(13) . . . 2_545 ?
N2 C40 C41 C42 175.5(8) . . . 2_545 ?
Zn1 O4 C8 O5 -5.7(12) . . . . ?
Zn1 O4 C8 C9 172.8(5) . . . . ?
Zn3 O5 C8 O4 41.4(17) . . . . ?
Zn3 O5 C8 C9 -137.1(8) . . . . ?
C31 C30 C35 C34 0.5(12) . . . 4 ?
C29 C30 C35 C34 -179.4(7) . . . 4 ?
C41 C42 C37 C38 -3.7(13) 2 . . . ?
C41 C42 C37 C36 -177.8(8) 2 . . . ?
C20 C21 C16 C17 -2.2(12) . . . . ?
C20 C21 C16 C15 175.2(7) . . . . ?
C26 N2 C33 C34 126.6(8) . . . . ?
C40 N2 C33 C34 -42.4(11) . . . . ?
C26 N2 C33 C32 -54.3(11) . . . . ?
C40 N2 C33 C32 136.8(8) . . . . ?
C27 C28 C23 C24 -1.4(12) . . . . ?
C27 C28 C23 C22 174.0(7) . . . . ?
C25 C24 C23 C28 -0.3(11) . . . . ?
C25 C24 C23 C22 -175.9(7) . . . . ?
C21 C16 C17 C18 -2.5(14) . . . . ?
C15 C16 C17 C18 -180.0(9) . . . . ?
C11 C10 C9 C14 2.5(12) . . . . ?
C11 C10 C9 C8 -176.9(7) . . . . ?
O4 C8 C9 C10 11.5(11) . . . . ?
O5 C8 C9 C10 -169.9(8) . . . . ?
O4 C8 C9 C14 -167.9(8) . . . . ?
O5 C8 C9 C14 10.7(12) . . . . ?
C10 C11 C12 N1 176.4(7) . . . 3_656 ?
C10 C11 C12 C13 -4.2(12) . . . . ?
C12 N1 C5 C6 -35.8(10) 3_656 . . 2_645 ?
C19 N1 C5 C6 136.8(7) . . . 2_645 ?
C12 N1 C5 C4 142.0(7) 3_656 . . 2_645 ?
C19 N1 C5 C4 -45.3(10) . . . 2_645 ?
Zn3 O8 C22 O9 -19.0(12) . . . . ?
Zn3 O8 C22 C23 160.3(5) . . . . ?
Zn4 O9 C22 O8 -15.7(11) . . . . ?
Zn4 O9 C22 C23 165.0(5) . . . . ?
C28 C23 C22 O8 14.6(11) . . . . ?
C24 C23 C22 O8 -170.0(7) . . . . ?
C28 C23 C22 O9 -166.1(7) . . . . ?
C24 C23 C22 O9 9.3(10) . . . . ?
Zn4 O12 C36 O13 -19.8(14) . . . . ?
Zn4 O12 C36 C37 164.4(6) . . . . ?
Zn1 O13 C36 O12 9.4(12) . . . . ?
Zn1 O13 C36 C37 -175.0(5) . . . . ?
C38 C37 C36 O12 174.3(8) . . . . ?
C42 C37 C36 O12 -11.7(12) . . . . ?
C38 C37 C36 O13 -1.8(12) . . . . ?
C42 C37 C36 O13 172.2(8) . . . . ?
C41 C40 C39 C38 -1.0(12) . . . 2_545 ?
N2 C40 C39 C38 -178.0(7) . . . 2_545 ?
C2 C3 C4 C5 -1.2(11) . . . 2_655 ?
C42 C37 C38 C39 1.2(12) . . . 2 ?
C36 C37 C38 C39 175.3(7) . . . 2 ?
C34 C33 C32 C31 -0.3(12) . . . 4_556 ?
N2 C33 C32 C31 -179.4(7) . . . 4_556 ?
C25 C26 C27 C28 -4.7(11) . . . . ?
N2 C26 C27 C28 179.6(7) . . . . ?
C23 C28 C27 C26 4.0(12) . . . . ?
Zn2 O6 C15 O7 10.1(12) . . . . ?
Zn2 O6 C15 C16 -169.2(5) . . . . ?
Zn3 O7 C15 O6 -29.6(18) . . . . ?
Zn3 O7 C15 C16 149.7(9) . . . . ?
C21 C16 C15 O6 -12.9(12) . . . . ?
C17 C16 C15 O6 164.4(8) . . . . ?
C21 C16 C15 O7 167.8(9) . . . . ?
C17 C16 C15 O7 -14.9(13) . . . . ?
C2 C7 C6 C5 -1.2(11) . . . 2_655 ?
C10 C9 C14 C13 -4.5(14) . . . . ?
C8 C9 C14 C13 174.9(9) . . . . ?
C32 C33 C34 C35 0.2(13) . . . 4_556 ?
N2 C33 C34 C35 179.4(7) . . . 4_556 ?
C20 C19 C18 C17 -6.5(14) . . . . ?
N1 C19 C18 C17 171.4(9) . . . . ?
C16 C17 C18 C19 7.1(16) . . . . ?
C9 C14 C13 C12 2.2(15) . . . . ?
C11 C12 C13 C14 2.2(13) . . . . ?
N1 C12 C13 C14 -178.4(8) 3_656 . . . ?

_refine_diff_density_max         0.897
_refine_diff_density_min         -0.454
_refine_diff_density_rms         0.063




