# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# 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_111
_database_code_depnum_ccdc_archive 'CCDC 2167431'
loop_
_audit_author_name
_audit_author_address
'Zhang Kena'
;Capital Normal University
China
;
_audit_update_record             
;
2023-03-29 deposited with the CCDC.	2023-04-12 downloaded from the CCDC.
;
_audit_creation_date             2023-03-29
_audit_creation_method           
;
Olex2 1.5-alpha
(compiled 2021.06.29 svn.r12e2184c for OlexSys, GUI svn.r6372)
;
_shelxl_version_number           2013-2
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C25 H16 N2 O8 Zn2, 0.2[H2O]'
_chemical_formula_sum            'C25 H16 N2 O8 Zn2'
_chemical_formula_weight         603.14
_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'
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           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
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                   10.3022(5)
_cell_length_b                   17.0112(8)
_cell_length_c                   13.9944(7)
_cell_angle_alpha                90
_cell_angle_beta                 109.803(2)
_cell_angle_gamma                90
_cell_volume                     2307.5(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9890
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.458
_cell_measurement_theta_min      3.094
_shelx_estimated_absorpt_T_max   0.815
_shelx_estimated_absorpt_T_min   0.784
_exptl_absorpt_coefficient_mu    2.135
_exptl_absorpt_correction_T_max  0.7837
_exptl_absorpt_correction_T_min  0.6174
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   'SADABS; Bruker, 2000'
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.736
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1216
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.1
_exptl_special_details           
;
 ? 
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0810
_diffrn_reflns_av_unetI/netI     0.0367
_diffrn_reflns_Laue_measured_fraction_full 0.975
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            30373
_diffrn_reflns_point_group_measured_fraction_full 0.975
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.009
_diffrn_reflns_theta_min         3.094
_diffrn_ambient_temperature      293
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.975
_diffrn_measured_fraction_theta_max 0.999
_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                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3470
_reflns_number_total             4068
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2013/2 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_refine_diff_density_max         0.447
_refine_diff_density_min         -0.497
_refine_diff_density_rms         0.079
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     338
_refine_ls_number_reflns         4068
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0430
_refine_ls_R_factor_gt           0.0336
_refine_ls_restrained_S_all      1.050
_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)+(0.0467P)²+0.9418P]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0797
_refine_ls_wR_factor_ref         0.0843
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C12(H12), C7(H7), C13(H13), C22(H22), C17(H17), C24(H24), C3(H3), C5(H5),
 C25(H25), C10(H10), C11(H11), C16(H16), C23(H23), C18(H18), C19(H19)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_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 -0.85084(3) 0.12508(2) -0.35035(2) 0.02560(11) Uani 1 1 d . . . . .
Zn2 Zn -0.02343(3) -0.03129(2) -0.39794(2) 0.02733(11) Uani 1 1 d . . . . .
O4 O -0.70358(18) 0.19147(11) -0.36055(15) 0.0352(5) Uani 1 1 d . . . . .
O8 O -0.8822(2) 0.03243(11) -0.43954(14) 0.0240(4) Uani 1 1 d . . . . .
O2 O -0.01518(18) 0.18843(11) -0.36759(15) 0.0327(5) Uani 1 1 d . . . . .
O3 O -0.59912(19) 0.07834(12) -0.36867(16) 0.0382(5) Uani 1 1 d . . . . .
O5 O -0.3654(2) 0.39959(12) -0.37382(16) 0.0391(5) Uani 1 1 d . . . . .
O1 O -0.13706(19) 0.07683(11) -0.39193(15) 0.0348(5) Uani 1 1 d . . . . .
O7 O -0.2015(2) 0.58577(11) -0.29096(14) 0.0359(5) Uani 1 1 d . . . . .
O6 O -0.0830(2) 0.47339(12) -0.26017(14) 0.0405(5) Uani 1 1 d . . . . .
N2 N -0.1874(2) -0.09851(13) -0.38110(17) 0.0301(5) Uani 1 1 d . . . . .
N1 N 0.0529(2) -0.14941(14) -0.38770(17) 0.0301(5) Uani 1 1 d . . . . .
C12 C -0.2836(5) 0.5202(2) -0.6033(3) 0.0685(12) Uani 1 1 d . . . . .
H12 H -0.2642 0.5475 -0.6544 0.082 Uiso 1 1 calc R U . . .
C7 C -0.2490(3) 0.27776(16) -0.3796(2) 0.0294(6) Uani 1 1 d . . . . .
H7 H -0.1719 0.3051 -0.3817 0.035 Uiso 1 1 calc R U . . .
C13 C -0.2135(4) 0.5384(2) -0.5032(2) 0.0561(10) Uani 1 1 d . . . . .
H13 H -0.1482 0.5784 -0.4874 0.067 Uiso 1 1 calc R U . . .
C22 C -0.2664(3) -0.2263(2) -0.3603(3) 0.0467(8) Uani 1 1 d . . . . .
H22 H -0.2518 -0.2803 -0.3556 0.056 Uiso 1 1 calc R U . . .
C17 C 0.2169(3) -0.2489(2) -0.3838(2) 0.0447(8) Uani 1 1 d . . . . .
H17 H 0.3039 -0.2623 -0.3850 0.054 Uiso 1 1 calc R U . . .
C8 C -0.6020(3) 0.15091(18) -0.3666(2) 0.0287(6) Uani 1 1 d . . . . .
C14 C -0.2395(3) 0.49746(17) -0.4255(2) 0.0330(7) Uani 1 1 d . . . . .
C24 C -0.4080(3) -0.1156(2) -0.3629(3) 0.0482(9) Uani 1 1 d . . . . .
H24 H -0.4888 -0.0934 -0.3596 0.058 Uiso 1 1 calc R U . . .
C1 C -0.1257(3) 0.14956(17) -0.3800(2) 0.0280(6) Uani 1 1 d . . . . .
C3 C -0.3651(3) 0.15660(17) -0.3748(2) 0.0285(6) Uani 1 1 d . . . . .
H3 H -0.3657 0.1019 -0.3747 0.034 Uiso 1 1 calc R U . . .
C4 C -0.4796(3) 0.19702(16) -0.37078(19) 0.0263(6) Uani 1 1 d . . . . .
C21 C -0.1685(3) -0.17617(16) -0.37382(19) 0.0294(6) Uani 1 1 d . . . . .
C6 C -0.3642(3) 0.31806(16) -0.3769(2) 0.0295(6) Uani 1 1 d . . . . .
C5 C -0.4793(3) 0.27853(17) -0.3719(2) 0.0297(6) Uani 1 1 d . . . . .
H5 H -0.5557 0.3064 -0.3693 0.036 Uiso 1 1 calc R U . . .
C20 C -0.0345(3) -0.20506(16) -0.37921(19) 0.0291(6) Uani 1 1 d . . . . .
C15 C -0.1681(3) 0.51967(16) -0.3163(2) 0.0293(6) Uani 1 1 d . . . . .
C2 C -0.2493(3) 0.19603(16) -0.3792(2) 0.0263(6) Uani 1 1 d . . . . .
C9 C -0.3361(3) 0.43782(16) -0.4520(2) 0.0326(7) Uani 1 1 d . . . . .
C25 C -0.3062(3) -0.06961(19) -0.3771(3) 0.0442(8) Uani 1 1 d . . . . .
H25 H -0.3207 -0.0156 -0.3843 0.053 Uiso 1 1 calc R U . . .
C10 C -0.4090(3) 0.42137(19) -0.5532(3) 0.0491(9) Uani 1 1 d . . . . .
H10 H -0.4764 0.3825 -0.5701 0.059 Uiso 1 1 calc R U . . .
C11 C -0.3813(4) 0.4626(2) -0.6280(3) 0.0632(11) Uani 1 1 d . . . . .
H11 H -0.4291 0.4512 -0.6959 0.076 Uiso 1 1 calc R U . . .
C16 C 0.1773(3) -0.17243(19) -0.3880(2) 0.0382(7) Uani 1 1 d . . . . .
H16 H 0.2399 -0.1340 -0.3913 0.046 Uiso 1 1 calc R U . . .
C23 C -0.3868(3) -0.1943(2) -0.3538(3) 0.0516(9) Uani 1 1 d . . . . .
H23 H -0.4532 -0.2268 -0.3431 0.062 Uiso 1 1 calc R U . . .
C18 C 0.1262(4) -0.3057(2) -0.3779(2) 0.0481(8) Uani 1 1 d . . . . .
H18 H 0.1497 -0.3586 -0.3766 0.058 Uiso 1 1 calc R U . . .
C19 C -0.0007(3) -0.28363(19) -0.3740(2) 0.0437(8) Uani 1 1 d . . . . .
H19 H -0.0627 -0.3214 -0.3679 0.052 Uiso 1 1 calc R U . . .
H8 H -0.812(3) 0.0218(18) -0.430(2) 0.031(10) 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 Zn2 3.1429(4) 1_455 ?
Zn1 O4 1.9350(18) . ?
Zn1 O8 1.9680(18) . ?
Zn1 O2 1.9517(18) 1_455 ?
Zn1 O7 1.9815(19) 2_444 ?
Zn2 Zn1 3.1429(4) 1_655 ?
Zn2 O8 2.1494(19) 3_454 ?
Zn2 O8 2.0503(19) 1_655 ?
Zn2 O1 2.1970(19) . ?
Zn2 O6 2.1121(19) 2_544 ?
Zn2 N2 2.118(2) . ?
Zn2 N1 2.145(2) . ?
O4 C8 1.280(3) . ?
O8 Zn2 2.1494(19) 3_454 ?
O8 Zn2 2.0503(19) 1_455 ?
O8 H8 0.71(3) . ?
O2 Zn1 1.9518(18) 1_655 ?
O2 C1 1.277(3) . ?
O3 C8 1.235(3) . ?
O5 C6 1.388(3) . ?
O5 C9 1.391(3) . ?
O1 C1 1.249(3) . ?
O7 Zn1 1.9814(19) 2_454 ?
O7 C15 1.261(3) . ?
O6 Zn2 2.1121(19) 2_554 ?
O6 C15 1.240(3) . ?
N2 C21 1.334(4) . ?
N2 C25 1.337(4) . ?
N1 C20 1.339(4) . ?
N1 C16 1.342(4) . ?
C12 H12 0.9300 . ?
C12 C13 1.376(5) . ?
C12 C11 1.363(5) . ?
C7 H7 0.9300 . ?
C7 C6 1.383(4) . ?
C7 C2 1.390(4) . ?
C13 H13 0.9300 . ?
C13 C14 1.391(4) . ?
C22 H22 0.9300 . ?
C22 C21 1.382(4) . ?
C22 C23 1.385(5) . ?
C17 H17 0.9300 . ?
C17 C16 1.359(4) . ?
C17 C18 1.366(5) . ?
C8 C4 1.503(4) . ?
C14 C15 1.503(4) . ?
C14 C9 1.381(4) . ?
C24 H24 0.9300 . ?
C24 C25 1.376(4) . ?
C24 C23 1.354(5) . ?
C1 C2 1.502(4) . ?
C3 H3 0.9300 . ?
C3 C4 1.383(4) . ?
C3 C2 1.387(4) . ?
C4 C5 1.387(4) . ?
C21 C20 1.491(4) . ?
C6 C5 1.385(4) . ?
C5 H5 0.9300 . ?
C20 C19 1.377(4) . ?
C9 C10 1.389(4) . ?
C25 H25 0.9300 . ?
C10 H10 0.9300 . ?
C10 C11 1.368(5) . ?
C11 H11 0.9300 . ?
C16 H16 0.9300 . ?
C23 H23 0.9300 . ?
C18 H18 0.9300 . ?
C18 C19 1.379(4) . ?
C19 H19 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
O4 Zn1 Zn2 151.62(6) . 1_455 ?
O4 Zn1 O8 112.65(8) . . ?
O4 Zn1 O2 109.72(8) . 1_455 ?
O4 Zn1 O7 108.40(8) . 2_444 ?
O8 Zn1 Zn2 39.49(5) . 1_455 ?
O8 Zn1 O7 107.06(8) . 2_444 ?
O2 Zn1 Zn2 92.09(6) 1_455 1_455 ?
O2 Zn1 O8 114.49(8) 1_455 . ?
O2 Zn1 O7 103.94(8) 1_455 2_444 ?
O7 Zn1 Zn2 82.47(6) 2_444 1_455 ?
O8 Zn2 Zn1 104.62(5) 3_454 1_655 ?
O8 Zn2 Zn1 37.61(5) 1_655 1_655 ?
O8 Zn2 O8 79.30(8) 1_655 3_454 ?
O8 Zn2 O1 89.56(7) 3_454 . ?
O8 Zn2 O1 90.39(7) 1_655 . ?
O8 Zn2 O6 96.37(8) 1_655 2_544 ?
O8 Zn2 N2 170.51(8) 1_655 . ?
O8 Zn2 N1 103.59(8) 1_655 . ?
O1 Zn2 Zn1 63.51(5) . 1_655 ?
O6 Zn2 Zn1 71.96(6) 2_544 1_655 ?
O6 Zn2 O8 175.59(8) 2_544 3_454 ?
O6 Zn2 O1 91.30(8) 2_544 . ?
O6 Zn2 N2 93.12(8) 2_544 . ?
O6 Zn2 N1 85.23(8) 2_544 . ?
N2 Zn2 Zn1 148.05(6) . 1_655 ?
N2 Zn2 O8 91.21(8) . 3_454 ?
N2 Zn2 O1 89.55(8) . . ?
N2 Zn2 N1 77.00(9) . . ?
N1 Zn2 Zn1 127.62(6) . 1_655 ?
N1 Zn2 O8 94.95(8) . 3_454 ?
N1 Zn2 O1 165.87(8) . . ?
C8 O4 Zn1 111.67(18) . . ?
Zn1 O8 Zn2 102.90(8) . 1_455 ?
Zn1 O8 Zn2 126.62(9) . 3_454 ?
Zn1 O8 H8 98(3) . . ?
Zn2 O8 Zn2 100.70(8) 1_455 3_454 ?
Zn2 O8 H8 106(3) 3_454 . ?
Zn2 O8 H8 126(3) 1_455 . ?
C1 O2 Zn1 115.29(18) . 1_655 ?
C6 O5 C9 115.9(2) . . ?
C1 O1 Zn2 143.88(17) . . ?
C15 O7 Zn1 124.98(18) . 2_454 ?
C15 O6 Zn2 133.77(19) . 2_554 ?
C21 N2 Zn2 116.20(18) . . ?
C21 N2 C25 118.2(2) . . ?
C25 N2 Zn2 125.6(2) . . ?
C20 N1 Zn2 115.22(19) . . ?
C20 N1 C16 117.8(3) . . ?
C16 N1 Zn2 127.0(2) . . ?
C13 C12 H12 119.7 . . ?
C11 C12 H12 119.7 . . ?
C11 C12 C13 120.6(4) . . ?
C6 C7 H7 120.2 . . ?
C6 C7 C2 119.5(2) . . ?
C2 C7 H7 120.2 . . ?
C12 C13 H13 119.7 . . ?
C12 C13 C14 120.6(3) . . ?
C14 C13 H13 119.7 . . ?
C21 C22 H22 120.7 . . ?
C21 C22 C23 118.6(3) . . ?
C23 C22 H22 120.7 . . ?
C16 C17 H17 120.7 . . ?
C16 C17 C18 118.6(3) . . ?
C18 C17 H17 120.7 . . ?
O4 C8 C4 115.9(3) . . ?
O3 C8 O4 124.5(2) . . ?
O3 C8 C4 119.6(2) . . ?
C13 C14 C15 120.8(3) . . ?
C9 C14 C13 118.1(3) . . ?
C9 C14 C15 121.1(2) . . ?
C25 C24 H24 121.0 . . ?
C23 C24 H24 121.0 . . ?
C23 C24 C25 118.0(3) . . ?
O2 C1 C2 116.5(2) . . ?
O1 C1 O2 124.7(2) . . ?
O1 C1 C2 118.8(2) . . ?
C4 C3 H3 119.4 . . ?
C4 C3 C2 121.3(3) . . ?
C2 C3 H3 119.4 . . ?
C3 C4 C8 118.7(3) . . ?
C3 C4 C5 119.4(2) . . ?
C5 C4 C8 121.8(2) . . ?
N2 C21 C22 121.8(3) . . ?
N2 C21 C20 115.9(2) . . ?
C22 C21 C20 122.4(3) . . ?
C7 C6 O5 120.9(2) . . ?
C7 C6 C5 121.2(3) . . ?
C5 C6 O5 117.8(2) . . ?
C4 C5 H5 120.3 . . ?
C6 C5 C4 119.4(2) . . ?
C6 C5 H5 120.3 . . ?
N1 C20 C21 115.7(2) . . ?
N1 C20 C19 121.7(3) . . ?
C19 C20 C21 122.6(3) . . ?
O7 C15 C14 115.1(2) . . ?
O6 C15 O7 126.1(3) . . ?
O6 C15 C14 118.8(3) . . ?
C7 C2 C1 121.6(2) . . ?
C3 C2 C7 119.1(2) . . ?
C3 C2 C1 119.3(2) . . ?
C14 C9 O5 117.5(2) . . ?
C14 C9 C10 120.9(3) . . ?
C10 C9 O5 121.5(3) . . ?
N2 C25 C24 123.3(3) . . ?
N2 C25 H25 118.3 . . ?
C24 C25 H25 118.3 . . ?
C9 C10 H10 120.1 . . ?
C11 C10 C9 119.8(3) . . ?
C11 C10 H10 120.1 . . ?
C12 C11 C10 120.1(3) . . ?
C12 C11 H11 119.9 . . ?
C10 C11 H11 119.9 . . ?
N1 C16 C17 123.5(3) . . ?
N1 C16 H16 118.2 . . ?
C17 C16 H16 118.2 . . ?
C22 C23 H23 120.0 . . ?
C24 C23 C22 120.0(3) . . ?
C24 C23 H23 120.0 . . ?
C17 C18 H18 120.4 . . ?
C17 C18 C19 119.1(3) . . ?
C19 C18 H18 120.4 . . ?
C20 C19 C18 119.3(3) . . ?
C20 C19 H19 120.4 . . ?
C18 C19 H19 120.4 . . ?

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 O4 C8 O3 1.9(3) . . . . ?
Zn1 O4 C8 C4 -177.72(17) . . . . ?
Zn1 O2 C1 O1 -7.7(3) 1_655 . . . ?
Zn1 O2 C1 C2 171.93(17) 1_655 . . . ?
Zn1 O7 C15 O6 -10.6(4) 2_454 . . . ?
Zn1 O7 C15 C14 170.03(17) 2_454 . . . ?
Zn2 O1 C1 O2 2.5(5) . . . . ?
Zn2 O1 C1 C2 -177.1(2) . . . . ?
Zn2 O6 C15 O7 10.0(4) 2_554 . . . ?
Zn2 O6 C15 C14 -170.67(19) 2_554 . . . ?
Zn2 N2 C21 C22 178.5(2) . . . . ?
Zn2 N2 C21 C20 -0.4(3) . . . . ?
Zn2 N2 C25 C24 -177.9(2) . . . . ?
Zn2 N1 C20 C21 -2.5(3) . . . . ?
Zn2 N1 C20 C19 178.7(2) . . . . ?
Zn2 N1 C16 C17 -178.3(2) . . . . ?
O4 C8 C4 C3 178.4(2) . . . . ?
O4 C8 C4 C5 -2.4(4) . . . . ?
O2 C1 C2 C7 8.9(4) . . . . ?
O2 C1 C2 C3 -169.1(2) . . . . ?
O3 C8 C4 C3 -1.2(4) . . . . ?
O3 C8 C4 C5 178.0(2) . . . . ?
O5 C6 C5 C4 -177.5(2) . . . . ?
O5 C9 C10 C11 177.2(3) . . . . ?
O1 C1 C2 C7 -171.5(2) . . . . ?
O1 C1 C2 C3 10.5(4) . . . . ?
N2 C21 C20 N1 1.9(3) . . . . ?
N2 C21 C20 C19 -179.2(3) . . . . ?
N1 C20 C19 C18 -0.2(4) . . . . ?
C12 C13 C14 C15 -177.1(3) . . . . ?
C12 C13 C14 C9 0.7(5) . . . . ?
C7 C6 C5 C4 -0.7(4) . . . . ?
C13 C12 C11 C10 -1.0(6) . . . . ?
C13 C14 C15 O7 67.3(4) . . . . ?
C13 C14 C15 O6 -112.2(3) . . . . ?
C13 C14 C9 O5 -177.3(3) . . . . ?
C13 C14 C9 C10 -2.5(4) . . . . ?
C22 C21 C20 N1 -176.9(3) . . . . ?
C22 C21 C20 C19 1.9(4) . . . . ?
C17 C18 C19 C20 2.0(5) . . . . ?
C8 C4 C5 C6 -179.3(2) . . . . ?
C14 C9 C10 C11 2.6(5) . . . . ?
C3 C4 C5 C6 -0.1(4) . . . . ?
C4 C3 C2 C7 -0.1(4) . . . . ?
C4 C3 C2 C1 178.0(2) . . . . ?
C21 N2 C25 C24 2.0(5) . . . . ?
C21 C22 C23 C24 1.4(5) . . . . ?
C21 C20 C19 C18 -179.0(3) . . . . ?
C6 O5 C9 C14 -131.4(3) . . . . ?
C6 O5 C9 C10 53.8(4) . . . . ?
C6 C7 C2 C1 -178.7(2) . . . . ?
C6 C7 C2 C3 -0.7(4) . . . . ?
C20 N1 C16 C17 2.4(4) . . . . ?
C15 C14 C9 O5 0.5(4) . . . . ?
C15 C14 C9 C10 175.3(3) . . . . ?
C2 C7 C6 O5 177.9(2) . . . . ?
C2 C7 C6 C5 1.2(4) . . . . ?
C2 C3 C4 C8 179.7(2) . . . . ?
C2 C3 C4 C5 0.5(4) . . . . ?
C9 O5 C6 C7 56.1(4) . . . . ?
C9 O5 C6 C5 -127.1(3) . . . . ?
C9 C14 C15 O7 -110.5(3) . . . . ?
C9 C14 C15 O6 70.1(4) . . . . ?
C9 C10 C11 C12 -0.8(5) . . . . ?
C25 N2 C21 C22 -1.4(4) . . . . ?
C25 N2 C21 C20 179.7(2) . . . . ?
C25 C24 C23 C22 -0.9(5) . . . . ?
C11 C12 C13 C14 1.0(6) . . . . ?
C16 N1 C20 C21 177.0(2) . . . . ?
C16 N1 C20 C19 -1.9(4) . . . . ?
C16 C17 C18 C19 -1.5(5) . . . . ?
C23 C22 C21 N2 -0.2(5) . . . . ?
C23 C22 C21 C20 178.5(3) . . . . ?
C23 C24 C25 N2 -0.8(5) . . . . ?
C18 C17 C16 N1 -0.7(5) . . . . ?

_smtbx_masks_special_details     
;
A solvent mask was calculated and 8 electrons were 
found in a volume of 100Å³ in 1 void per unit cell. 
This is consistent with the presence of 
0.2[H2O] per Asymmetric Unit 
which account for 8 electrons 
per unit cell.
;
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.066 0.140 0.116 25.1 2.4 '0.2 H2O'
2 0.066 0.360 0.616 25.1 1.5 '0.2 H2O'
3 -0.066 0.640 0.384 25.1 2.5 '0.2 H2O'
4 -0.066 0.860 0.884 25.1 1.5 '0.2 H2O'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_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_111_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 2167432'
loop_
_audit_author_name
_audit_author_address
'Zhang Kena'
;Capital Normal University
China
;
_audit_update_record             
;
2022-10-17 deposited with the CCDC.	2023-04-12 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C20 H12 N O8 Zn2'
_chemical_formula_weight         525.05

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'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   P-1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.3209(4)
_cell_length_b                   9.6054(4)
_cell_length_c                   10.9253(5)
_cell_angle_alpha                97.3950(10)
_cell_angle_beta                 92.4190(10)
_cell_angle_gamma                103.8140(10)
_cell_volume                     939.25(7)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    9961
_cell_measurement_theta_min      3.049
_cell_measurement_theta_max      27.561

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.456
_exptl_crystal_size_mid          0.214
_exptl_crystal_size_min          0.105
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.856
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             526
_exptl_absorpt_coefficient_mu    2.606
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.3829
_exptl_absorpt_correction_T_max  0.7715
_exptl_absorpt_process_details   'SADABS; Bruker, 2000'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Rigaku Saturn724 CCD'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            16603
_diffrn_reflns_av_R_equivalents  0.1280
_diffrn_reflns_av_sigmaI/netI    0.0613
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         3.05
_diffrn_reflns_theta_max         25.01
_reflns_number_total             3306
_reflns_number_gt                3050
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0556P)²+0.5685P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         3306
_refine_ls_number_parameters     284
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0402
_refine_ls_R_factor_gt           0.0372
_refine_ls_wR_factor_ref         0.1010
_refine_ls_wR_factor_gt          0.0982
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_restrained_S_all      1.047
_refine_ls_shift/su_max          0.000
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.99080(3) 0.47882(3) 0.35114(3) 0.01749(13) Uani 1 1 d . . .
Zn2 Zn 0.69135(3) 0.54598(3) 0.47020(3) 0.01762(13) Uani 1 1 d . . .
O1 O 0.6488(2) 0.6027(3) 0.3113(2) 0.0336(5) Uani 1 1 d . . .
O2 O 0.8343(3) 0.5261(3) 0.2265(2) 0.0358(6) Uani 1 1 d . . .
O3 O 0.6863(2) 0.8717(2) 0.2281(2) 0.0270(5) Uani 1 1 d . . .
O4 O 0.1621(2) 0.6257(2) 0.3106(2) 0.0276(5) Uani 1 1 d . . .
O5 O 0.0802(3) 0.8041(2) 0.4138(3) 0.0484(7) Uani 1 1 d . . .
O6 O 0.6193(2) 1.3376(2) 0.4542(2) 0.0276(5) Uani 1 1 d . . .
O7 O 0.3765(2) 1.3125(2) 0.4198(2) 0.0279(5) Uani 1 1 d . . .
O8 O 1.0956(2) 0.4164(2) 0.50043(17) 0.0183(4) Uani 1 1 d D . .
N1 N 0.9795(3) 0.2921(3) 0.2282(2) 0.0231(5) Uani 1 1 d . . .
C1 C 0.7312(3) 0.5883(3) 0.2248(3) 0.0227(6) Uani 1 1 d . . .
C2 C 0.6969(3) 0.6474(3) 0.1095(3) 0.0217(6) Uani 1 1 d . . .
C3 C 0.6931(4) 0.5662(4) -0.0061(3) 0.0320(7) Uani 1 1 d . . .
H3 H 0.7195 0.4782 -0.0118 0.038 Uiso 1 1 calc R . .
C4 C 0.6512(4) 0.6140(4) -0.1118(3) 0.0411(8) Uani 1 1 d . . .
H4 H 0.6485 0.5586 -0.1886 0.049 Uiso 1 1 calc R . .
C5 C 0.6132(5) 0.7442(5) -0.1035(3) 0.0496(10) Uani 1 1 d . . .
H5 H 0.5822 0.7756 -0.1748 0.060 Uiso 1 1 calc R . .
C6 C 0.6206(4) 0.8293(4) 0.0104(3) 0.0430(9) Uani 1 1 d . . .
H6 H 0.5978 0.9189 0.0154 0.052 Uiso 1 1 calc R . .
C7 C 0.6621(3) 0.7800(3) 0.1158(3) 0.0231(6) Uani 1 1 d . . .
C8 C 0.5650(3) 0.9145(3) 0.2748(3) 0.0206(6) Uani 1 1 d . . .
C9 C 0.4307(3) 0.8163(3) 0.2802(3) 0.0226(6) Uani 1 1 d . . .
H9 H 0.4175 0.7193 0.2477 0.027 Uiso 1 1 calc R . .
C10 C 0.3157(3) 0.8641(3) 0.3348(3) 0.0218(6) Uani 1 1 d . . .
C15 C 0.1740(3) 0.7574(3) 0.3545(3) 0.0259(7) Uani 1 1 d . . .
C14 C 0.4907(3) 1.2641(3) 0.4211(2) 0.0186(6) Uani 1 1 d . . .
C12 C 0.4704(3) 1.1068(3) 0.3754(2) 0.0186(6) Uani 1 1 d . . .
C13 C 0.5869(3) 1.0585(3) 0.3237(3) 0.0213(6) Uani 1 1 d . . .
H13 H 0.6787 1.1227 0.3221 0.026 Uiso 1 1 calc R . .
C11 C 0.3347(3) 1.0096(3) 0.3811(3) 0.0210(6) Uani 1 1 d . . .
H11 H 0.2568 1.0418 0.4156 0.025 Uiso 1 1 calc R . .
C16 C 1.0071(4) 0.1715(4) 0.2589(3) 0.0363(8) Uani 1 1 d . . .
H16 H 1.0221 0.1652 0.3424 0.044 Uiso 1 1 calc R . .
C17 C 1.0148(4) 0.0547(4) 0.1736(3) 0.0374(8) Uani 1 1 d . . .
H17 H 1.0331 -0.0279 0.2004 0.045 Uiso 1 1 calc R . .
C18 C 0.9952(3) 0.0605(3) 0.0482(3) 0.0259(6) Uani 1 1 d . . .
C19 C 0.9664(5) 0.1866(4) 0.0169(3) 0.0421(9) Uani 1 1 d . . .
H19 H 0.9513 0.1964 -0.0659 0.050 Uiso 1 1 calc R . .
C20 C 0.9600(5) 0.2974(4) 0.1079(3) 0.0425(9) Uani 1 1 d . . .
H20 H 0.9408 0.3811 0.0839 0.051 Uiso 1 1 calc R . .
H8 H 1.046(5) 0.335(3) 0.511(5) 0.084(18) Uiso 1 1 d 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 O4 1.970(2) 1_655 ?
Zn1 N1 2.076(2) . ?
Zn1 O8 2.0901(19) 2_766 ?
Zn1 O8 2.0907(19) . ?
Zn1 O2 2.120(2) . ?
Zn2 O6 1.935(2) 1_545 ?
Zn2 O7 1.936(2) 2_676 ?
Zn2 O8 1.9364(19) 2_766 ?
Zn2 O1 1.938(2) . ?
O1 C1 1.258(4) . ?
O2 C1 1.248(3) . ?
O3 C8 1.387(3) . ?
O3 C7 1.391(4) . ?
O4 C15 1.271(4) . ?
O4 Zn1 1.9697(19) 1_455 ?
O5 C15 1.243(4) . ?
O6 C14 1.248(4) . ?
O6 Zn2 1.935(2) 1_565 ?
O7 C14 1.260(3) . ?
O7 Zn2 1.936(2) 2_676 ?
O8 Zn2 1.9364(19) 2_766 ?
O8 Zn1 2.0901(19) 2_766 ?
O8 H8 0.83(2) . ?
N1 C16 1.325(4) . ?
N1 C20 1.329(4) . ?
C1 C2 1.499(4) . ?
C2 C7 1.382(4) . ?
C2 C3 1.391(4) . ?
C3 C4 1.373(5) . ?
C3 H3 0.9300 . ?
C4 C5 1.372(5) . ?
C4 H4 0.9300 . ?
C5 C6 1.388(5) . ?
C5 H5 0.9300 . ?
C6 C7 1.375(5) . ?
C6 H6 0.9300 . ?
C8 C13 1.381(4) . ?
C8 C9 1.385(4) . ?
C9 C10 1.391(4) . ?
C9 H9 0.9300 . ?
C10 C11 1.390(4) . ?
C10 C15 1.508(4) . ?
C14 C12 1.493(4) . ?
C12 C11 1.391(4) . ?
C12 C13 1.392(4) . ?
C13 H13 0.9300 . ?
C11 H11 0.9300 . ?
C16 C17 1.381(5) . ?
C16 H16 0.9300 . ?
C17 C18 1.385(5) . ?
C17 H17 0.9300 . ?
C18 C19 1.382(4) . ?
C18 C18 1.486(5) 2_755 ?
C19 C20 1.374(5) . ?
C19 H19 0.9300 . ?
C20 H20 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
O4 Zn1 N1 106.39(9) 1_655 . ?
O4 Zn1 O8 104.90(8) 1_655 2_766 ?
N1 Zn1 O8 148.70(9) . 2_766 ?
O4 Zn1 O8 97.39(8) 1_655 . ?
N1 Zn1 O8 96.33(9) . . ?
O8 Zn1 O8 79.36(8) 2_766 . ?
O4 Zn1 O2 95.92(9) 1_655 . ?
N1 Zn1 O2 87.01(9) . . ?
O8 Zn1 O2 90.04(8) 2_766 . ?
O8 Zn1 O2 164.74(9) . . ?
O6 Zn2 O7 126.34(10) 1_545 2_676 ?
O6 Zn2 O8 105.34(8) 1_545 2_766 ?
O7 Zn2 O8 108.24(9) 2_676 2_766 ?
O6 Zn2 O1 107.20(10) 1_545 . ?
O7 Zn2 O1 100.62(9) 2_676 . ?
O8 Zn2 O1 108.06(9) 2_766 . ?
C1 O1 Zn2 120.13(18) . . ?
C1 O2 Zn1 141.2(2) . . ?
C8 O3 C7 117.1(2) . . ?
C15 O4 Zn1 118.25(18) . 1_455 ?
C14 O6 Zn2 127.39(18) . 1_565 ?
C14 O7 Zn2 133.8(2) . 2_676 ?
Zn2 O8 Zn1 109.71(9) 2_766 2_766 ?
Zn2 O8 Zn1 123.69(10) 2_766 . ?
Zn1 O8 Zn1 100.64(8) 2_766 . ?
Zn2 O8 H8 117(4) 2_766 . ?
Zn1 O8 H8 93(4) 2_766 . ?
Zn1 O8 H8 108(4) . . ?
C16 N1 C20 116.3(3) . . ?
C16 N1 Zn1 125.0(2) . . ?
C20 N1 Zn1 118.2(2) . . ?
O2 C1 O1 125.4(3) . . ?
O2 C1 C2 118.6(3) . . ?
O1 C1 C2 116.0(2) . . ?
C7 C2 C3 118.7(3) . . ?
C7 C2 C1 121.0(3) . . ?
C3 C2 C1 120.3(3) . . ?
C4 C3 C2 120.9(3) . . ?
C4 C3 H3 119.5 . . ?
C2 C3 H3 119.5 . . ?
C5 C4 C3 119.5(3) . . ?
C5 C4 H4 120.2 . . ?
C3 C4 H4 120.2 . . ?
C4 C5 C6 120.6(3) . . ?
C4 C5 H5 119.7 . . ?
C6 C5 H5 119.7 . . ?
C7 C6 C5 119.4(3) . . ?
C7 C6 H6 120.3 . . ?
C5 C6 H6 120.3 . . ?
C6 C7 C2 120.8(3) . . ?
C6 C7 O3 119.5(3) . . ?
C2 C7 O3 119.3(3) . . ?
C13 C8 C9 121.1(2) . . ?
C13 C8 O3 116.9(2) . . ?
C9 C8 O3 121.9(3) . . ?
C8 C9 C10 119.3(3) . . ?
C8 C9 H9 120.3 . . ?
C10 C9 H9 120.3 . . ?
C11 C10 C9 120.2(3) . . ?
C11 C10 C15 119.1(3) . . ?
C9 C10 C15 120.5(3) . . ?
O5 C15 O4 125.4(3) . . ?
O5 C15 C10 117.9(3) . . ?
O4 C15 C10 116.7(2) . . ?
O6 C14 O7 125.3(3) . . ?
O6 C14 C12 117.7(2) . . ?
O7 C14 C12 117.0(2) . . ?
C11 C12 C13 120.1(3) . . ?
C11 C12 C14 120.3(2) . . ?
C13 C12 C14 119.6(2) . . ?
C8 C13 C12 119.5(3) . . ?
C8 C13 H13 120.3 . . ?
C12 C13 H13 120.3 . . ?
C10 C11 C12 119.8(3) . . ?
C10 C11 H11 120.1 . . ?
C12 C11 H11 120.1 . . ?
N1 C16 C17 123.7(3) . . ?
N1 C16 H16 118.2 . . ?
C17 C16 H16 118.2 . . ?
C16 C17 C18 120.0(3) . . ?
C16 C17 H17 120.0 . . ?
C18 C17 H17 120.0 . . ?
C19 C18 C17 116.0(3) . . ?
C19 C18 C18 121.4(4) . 2_755 ?
C17 C18 C18 122.6(3) . 2_755 ?
C20 C19 C18 120.2(3) . . ?
C20 C19 H19 119.9 . . ?
C18 C19 H19 119.9 . . ?
N1 C20 C19 123.8(3) . . ?
N1 C20 H20 118.1 . . ?
C19 C20 H20 118.1 . . ?

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
O6 Zn2 O1 C1 -79.6(3) 1_545 . . . ?
O7 Zn2 O1 C1 146.8(2) 2_676 . . . ?
O8 Zn2 O1 C1 33.5(3) 2_766 . . . ?
O4 Zn1 O2 C1 -103.9(3) 1_655 . . . ?
N1 Zn1 O2 C1 149.9(4) . . . . ?
O8 Zn1 O2 C1 1.1(4) 2_766 . . . ?
O8 Zn1 O2 C1 46.7(5) . . . . ?
O4 Zn1 O8 Zn2 -18.68(13) 1_655 . . 2_766 ?
N1 Zn1 O8 Zn2 88.82(12) . . . 2_766 ?
O8 Zn1 O8 Zn2 -122.54(15) 2_766 . . 2_766 ?
O2 Zn1 O8 Zn2 -169.2(2) . . . 2_766 ?
O4 Zn1 O8 Zn1 103.85(9) 1_655 . . 2_766 ?
N1 Zn1 O8 Zn1 -148.64(9) . . . 2_766 ?
O8 Zn1 O8 Zn1 0.0 2_766 . . 2_766 ?
O2 Zn1 O8 Zn1 -46.7(3) . . . 2_766 ?
O4 Zn1 N1 C16 111.1(3) 1_655 . . . ?
O8 Zn1 N1 C16 -68.5(3) 2_766 . . . ?
O8 Zn1 N1 C16 11.5(3) . . . . ?
O2 Zn1 N1 C16 -153.6(3) . . . . ?
O4 Zn1 N1 C20 -60.7(3) 1_655 . . . ?
O8 Zn1 N1 C20 119.7(3) 2_766 . . . ?
O8 Zn1 N1 C20 -160.4(3) . . . . ?
O2 Zn1 N1 C20 34.6(3) . . . . ?
Zn1 O2 C1 O1 -28.9(6) . . . . ?
Zn1 O2 C1 C2 153.4(3) . . . . ?
Zn2 O1 C1 O2 7.5(4) . . . . ?
Zn2 O1 C1 C2 -174.76(19) . . . . ?
O2 C1 C2 C7 -139.5(3) . . . . ?
O1 C1 C2 C7 42.6(4) . . . . ?
O2 C1 C2 C3 43.4(4) . . . . ?
O1 C1 C2 C3 -134.5(3) . . . . ?
C7 C2 C3 C4 -2.1(5) . . . . ?
C1 C2 C3 C4 175.2(3) . . . . ?
C2 C3 C4 C5 0.4(5) . . . . ?
C3 C4 C5 C6 1.7(6) . . . . ?
C4 C5 C6 C7 -2.0(6) . . . . ?
C5 C6 C7 C2 0.3(5) . . . . ?
C5 C6 C7 O3 172.6(3) . . . . ?
C3 C2 C7 C6 1.8(5) . . . . ?
C1 C2 C7 C6 -175.5(3) . . . . ?
C3 C2 C7 O3 -170.6(3) . . . . ?
C1 C2 C7 O3 12.2(4) . . . . ?
C8 O3 C7 C6 65.2(4) . . . . ?
C8 O3 C7 C2 -122.4(3) . . . . ?
C7 O3 C8 C13 -136.8(3) . . . . ?
C7 O3 C8 C9 47.5(4) . . . . ?
C13 C8 C9 C10 0.6(4) . . . . ?
O3 C8 C9 C10 176.2(3) . . . . ?
C8 C9 C10 C11 1.4(4) . . . . ?
C8 C9 C10 C15 -173.4(3) . . . . ?
Zn1 O4 C15 O5 -5.8(4) 1_455 . . . ?
Zn1 O4 C15 C10 172.62(19) 1_455 . . . ?
C11 C10 C15 O5 -1.3(4) . . . . ?
C9 C10 C15 O5 173.5(3) . . . . ?
C11 C10 C15 O4 -179.9(3) . . . . ?
C9 C10 C15 O4 -5.1(4) . . . . ?
Zn2 O6 C14 O7 -17.8(4) 1_565 . . . ?
Zn2 O6 C14 C12 160.17(18) 1_565 . . . ?
Zn2 O7 C14 O6 -39.5(4) 2_676 . . . ?
Zn2 O7 C14 C12 142.6(2) 2_676 . . . ?
O6 C14 C12 C11 155.9(3) . . . . ?
O7 C14 C12 C11 -26.0(4) . . . . ?
O6 C14 C12 C13 -26.1(4) . . . . ?
O7 C14 C12 C13 152.1(3) . . . . ?
C9 C8 C13 C12 -2.2(4) . . . . ?
O3 C8 C13 C12 -178.0(2) . . . . ?
C11 C12 C13 C8 1.9(4) . . . . ?
C14 C12 C13 C8 -176.1(2) . . . . ?
C9 C10 C11 C12 -1.6(4) . . . . ?
C15 C10 C11 C12 173.1(3) . . . . ?
C13 C12 C11 C10 0.0(4) . . . . ?
C14 C12 C11 C10 178.0(3) . . . . ?
C20 N1 C16 C17 -0.6(5) . . . . ?
Zn1 N1 C16 C17 -172.6(3) . . . . ?
N1 C16 C17 C18 0.9(6) . . . . ?
C16 C17 C18 C19 -0.9(5) . . . . ?
C16 C17 C18 C18 178.9(4) . . . 2_755 ?
C17 C18 C19 C20 0.6(5) . . . . ?
C18 C18 C19 C20 -179.2(4) 2_755 . . . ?
C16 N1 C20 C19 0.2(6) . . . . ?
Zn1 N1 C20 C19 172.8(3) . . . . ?
C18 C19 C20 N1 -0.3(6) . . . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        25.01
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.614
_refine_diff_density_min         -0.881
_refine_diff_density_rms         0.121
####################################################################### 
# 
# 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_111_CCDC2
_database_code_depnum_ccdc_archive 'CCDC 2167433'
loop_
_audit_author_name
_audit_author_address
Zhang
;Capital Normal University
China
;
_audit_update_record             
;
2022-04-16 deposited with the CCDC.	2023-04-12 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C56 H44 N4 O15 Zn3'
_chemical_formula_weight         1209.06

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'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   P2/c

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

_cell_length_a                   15.4865(6)
_cell_length_b                   7.7516(3)
_cell_length_c                   21.7882(9)
_cell_angle_alpha                90.00
_cell_angle_beta                 107.4800(10)
_cell_angle_gamma                90.00
_cell_volume                     2494.78(17)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    9147
_cell_measurement_theta_min      3.253
_cell_measurement_theta_max      29.336

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.496
_exptl_crystal_size_mid          0.289
_exptl_crystal_size_min          0.101
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.610
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1236
_exptl_absorpt_coefficient_mu    1.509
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5216
_exptl_absorpt_correction_T_max  0.8626
_exptl_absorpt_process_details   'SADABS; Bruker, 2000'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Rigaku Saturn724 CCD'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            31767
_diffrn_reflns_av_R_equivalents  0.1347
_diffrn_reflns_av_sigmaI/netI    0.0529
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         2.97
_diffrn_reflns_theta_max         25.01
_reflns_number_total             4391
_reflns_number_gt                3918
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0761P)²+0.7223P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         4391
_refine_ls_number_parameters     363
_refine_ls_number_restraints     24
_refine_ls_R_factor_all          0.0480
_refine_ls_R_factor_gt           0.0429
_refine_ls_wR_factor_ref         0.1200
_refine_ls_wR_factor_gt          0.1154
_refine_ls_goodness_of_fit_ref   1.085
_refine_ls_restrained_S_all      1.092
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.0000 0.54966(2) 0.2500 0.02220(4) Uani 1 2 d S . .
Zn2 Zn 0.409994(7) 1.011051(15) 0.166193(5) 0.02351(4) Uani 1 1 d . . .
O1 O 0.11142(5) 0.67564(11) 0.28332(4) 0.0393(2) Uani 1 1 d . . .
O2 O 0.25940(5) 1.25671(11) 0.45952(3) 0.0399(2) Uani 1 1 d . . .
O3 O 0.07017(5) 0.74657(12) 0.36889(4) 0.0529(3) Uani 1 1 d . . .
O4 O 0.37726(5) 0.95121(11) 0.24529(3) 0.0345(2) Uani 1 1 d . . .
O5 O 0.46908(5) 1.10646(10) 0.32447(4) 0.0329(2) Uani 1 1 d . . .
O6A O 0.3502(2) 1.1198(3) 0.58300(13) 0.0629(5) Uani 0.3744(11) 1 d PU . 1
O6B O 0.37743(12) 1.07424(19) 0.55301(8) 0.0629(5) Uani 0.6256(11) 1 d PU . 2
N2 N 0.03466(6) 0.36999(12) 0.19220(4) 0.0308(3) Uani 1 1 d . . .
N1 N 0.32161(6) -0.78868(12) 0.13801(4) 0.0277(2) Uani 1 1 d . . .
C8 C 0.08150(7) -0.06556(15) 0.08383(5) 0.0303(3) Uani 1 1 d . . .
H8A H 0.1042 -0.0239 0.0496 0.036 Uiso 1 1 calc R . .
H8B H 0.0225 -0.1164 0.0637 0.036 Uiso 1 1 calc R . .
C2 C 0.20567(7) -0.64378(14) 0.05741(5) 0.0293(3) Uani 1 1 d . . .
H2 H 0.1660 -0.6435 0.0158 0.035 Uiso 1 1 calc R . .
C25 C 0.43271(7) 1.66995(15) 0.52372(5) 0.0312(3) Uani 1 1 d . . .
H25 H 0.4688 1.7660 0.5390 0.037 Uiso 1 1 calc R . .
C12 C -0.00823(7) 0.35183(15) 0.12953(5) 0.0322(3) Uani 1 1 d . . .
H12 H -0.0502 0.4349 0.1088 0.039 Uiso 1 1 calc R . .
C13 C 0.00759(8) 0.21510(15) 0.09476(5) 0.0344(3) Uani 1 1 d . . .
H13 H -0.0237 0.2081 0.0511 0.041 Uiso 1 1 calc R . .
C11 C 0.09610(10) 0.25037(19) 0.21920(6) 0.0601(4) Uani 1 1 d . . .
H11 H 0.1285 0.2626 0.2625 0.072 Uiso 1 1 calc R . .
C20 C 0.25829(6) 0.90019(13) 0.31748(4) 0.0221(3) Uani 1 1 d . . .
H20 H 0.2555 0.8215 0.2847 0.026 Uiso 1 1 calc R . .
C19 C 0.32651(7) 1.02348(13) 0.33366(5) 0.0215(3) Uani 1 1 d . . .
C9 C 0.06859(7) 0.08753(14) 0.12261(5) 0.0255(3) Uani 1 1 d . . .
C23 C 0.31833(8) 1.52942(15) 0.44026(5) 0.0328(3) Uani 1 1 d . . .
H23 H 0.2776 1.5302 0.3990 0.039 Uiso 1 1 calc R . .
C15 C 0.19417(6) 0.89524(13) 0.35060(5) 0.0231(3) Uani 1 1 d . . .
C27 C 0.38466(7) 1.38258(14) 0.54088(5) 0.0259(3) Uani 1 1 d . . .
C18 C 0.33053(6) 1.14495(14) 0.38159(4) 0.0252(3) Uani 1 1 d . . .
H18 H 0.3763 1.2273 0.3923 0.030 Uiso 1 1 calc R . .
C17 C 0.26478(6) 1.14031(14) 0.41291(4) 0.0253(3) Uani 1 1 d . . .
C22 C 0.32343(6) 1.38785(14) 0.47936(5) 0.0268(3) Uani 1 1 d . . .
C14 C 0.11959(7) 0.76347(14) 0.33412(5) 0.0290(3) Uani 1 1 d . . .
C1 C 0.26354(7) -0.77899(14) 0.07822(5) 0.0284(3) Uani 1 1 d . . .
H1 H 0.2628 -0.8686 0.0497 0.034 Uiso 1 1 calc R . .
C7 C 0.14449(7) -0.20774(15) 0.11946(5) 0.0313(3) Uani 1 1 d . . .
H7A H 0.2053 -0.1623 0.1373 0.038 Uiso 1 1 calc R . .
H7B H 0.1241 -0.2501 0.1547 0.038 Uiso 1 1 calc R . .
C3 C 0.20619(7) -0.50565(14) 0.09881(5) 0.0289(3) Uani 1 1 d . . .
C26 C 0.43835(7) 1.52767(14) 0.56243(5) 0.0283(3) Uani 1 1 d . . .
H26 H 0.4788 1.5283 0.6038 0.034 Uiso 1 1 calc R . .
C24 C 0.37333(8) 1.66966(15) 0.46214(5) 0.0359(3) Uani 1 1 d . . .
H24 H 0.3705 1.7644 0.4354 0.043 Uiso 1 1 calc R . .
C6 C 0.14517(8) -0.35390(15) 0.07356(5) 0.0337(3) Uani 1 1 d . . .
H6A H 0.0837 -0.3970 0.0568 0.040 Uiso 1 1 calc R . .
H6B H 0.1617 -0.3061 0.0375 0.040 Uiso 1 1 calc R . .
C21 C 0.39646(7) 1.02694(13) 0.29845(5) 0.0236(3) Uani 1 1 d . . .
C16 C 0.19840(7) 1.01491(14) 0.39844(5) 0.0272(3) Uani 1 1 d . . .
H16 H 0.1562 1.0109 0.4211 0.033 Uiso 1 1 calc R . .
C10 C 0.11416(10) 0.11079(19) 0.18685(6) 0.0568(4) Uani 1 1 d . . .
H10 H 0.1575 0.0309 0.2083 0.068 Uiso 1 1 calc R . .
C5 C 0.32139(8) -0.65731(15) 0.17786(5) 0.0376(3) Uani 1 1 d . . .
H5 H 0.3608 -0.6614 0.2195 0.045 Uiso 1 1 calc R . .
C28 C 0.39437(8) 1.22907(17) 0.58343(6) 0.0464(4) Uani 1 1 d . . .
C4 C 0.26534(9) -0.51638(15) 0.15985(6) 0.0380(4) Uani 1 1 d . . .
H4 H 0.2676 -0.4281 0.1892 0.046 Uiso 1 1 calc R . .
O7A O 0.46444(17) 1.2562(3) 0.64396(10) 0.0502(4) Uani 0.3744(11) 1 d PU . 1
O7B O 0.41031(10) 1.2338(2) 0.63935(6) 0.0502(4) Uani 0.6256(11) 1 d PU . 2
O8 O 0.5000 0.5440(3) 0.2500 0.1372(12) Uani 1 2 d SG . .
H8D H 0.4808 0.5966 0.2776 0.206 Uiso 0.50 1 d PG . .
H8C H 0.4893 0.6046 0.2160 0.206 Uiso 0.50 1 d PG . .


_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 1.9250(7) . ?
Zn1 O1 1.9250(7) 2 ?
Zn1 N2 2.0542(10) 2 ?
Zn1 N2 2.0542(10) . ?
Zn2 O5 1.9664(7) 2_655 ?
Zn2 O7B 1.9865(15) 4_575 ?
Zn2 O4 1.9917(8) . ?
Zn2 N1 2.0385(9) 1_575 ?
Zn2 O6A 2.041(3) 4_575 ?
Zn2 O7A 2.341(3) 4_575 ?
Zn2 O6B 2.4548(17) 4_575 ?
Zn2 C28 2.5520(13) 4_575 ?
O1 C14 1.2730(14) . ?
O2 C17 1.3796(13) . ?
O2 C22 1.3949(13) . ?
O3 C14 1.2348(15) . ?
O4 C21 1.2520(13) . ?
O5 C21 1.2583(12) . ?
O5 Zn2 1.9664(7) 2_655 ?
O6A C28 1.087(3) . ?
O6A Zn2 2.041(3) 4_576 ?
O6B C28 1.358(2) . ?
O6B Zn2 2.4548(17) 4_576 ?
N2 C11 1.3323(16) . ?
N2 C12 1.3345(13) . ?
N1 C5 1.3389(15) . ?
N1 C1 1.3444(12) . ?
N1 Zn2 2.0385(9) 1_535 ?
C8 C9 1.5044(16) . ?
C8 C7 1.5212(15) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C2 C1 1.3650(15) . ?
C2 C3 1.3986(16) . ?
C2 H2 0.9300 . ?
C25 C26 1.3751(16) . ?
C25 C24 1.3801(14) . ?
C25 H25 0.9300 . ?
C12 C13 1.3671(17) . ?
C12 H12 0.9300 . ?
C13 C9 1.3763(15) . ?
C13 H13 0.9300 . ?
C11 C10 1.365(2) . ?
C11 H11 0.9300 . ?
C20 C19 1.3893(14) . ?
C20 C15 1.3923(15) . ?
C20 H20 0.9300 . ?
C19 C18 1.3935(15) . ?
C19 C21 1.5039(16) . ?
C9 C10 1.3771(15) . ?
C23 C24 1.3750(16) . ?
C23 C22 1.3769(16) . ?
C23 H23 0.9300 . ?
C15 C16 1.3822(15) . ?
C15 C14 1.5024(14) . ?
C27 C22 1.3906(12) . ?
C27 C26 1.3936(15) . ?
C27 C28 1.4882(16) . ?
C18 C17 1.3861(15) . ?
C18 H18 0.9300 . ?
C17 C16 1.3807(15) . ?
C1 H1 0.9300 . ?
C7 C6 1.5134(16) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C3 C4 1.3722(15) . ?
C3 C6 1.5056(15) . ?
C26 H26 0.9300 . ?
C24 H24 0.9300 . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C16 H16 0.9300 . ?
C10 H10 0.9300 . ?
C5 C4 1.3770(17) . ?
C5 H5 0.9300 . ?
C28 O7B 1.1687(18) . ?
C28 O7A 1.449(2) . ?
C28 Zn2 2.5520(13) 4_576 ?
C4 H4 0.9300 . ?
O7A Zn2 2.341(3) 4_576 ?
O7B Zn2 1.9865(15) 4_576 ?
O8 H8D 0.8504 . ?
O8 H8C 0.8495 . ?

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 O1 119.03(5) . 2 ?
O1 Zn1 N2 118.84(3) . 2 ?
O1 Zn1 N2 101.86(4) 2 2 ?
O1 Zn1 N2 101.86(4) . . ?
O1 Zn1 N2 118.84(3) 2 . ?
N2 Zn1 N2 94.63(5) 2 . ?
O5 Zn2 O7B 107.66(5) 2_655 4_575 ?
O5 Zn2 O4 118.69(3) 2_655 . ?
O7B Zn2 O4 93.21(5) 4_575 . ?
O5 Zn2 N1 106.09(3) 2_655 1_575 ?
O7B Zn2 N1 134.40(4) 4_575 1_575 ?
O4 Zn2 N1 96.64(4) . 1_575 ?
O5 Zn2 O6A 116.30(10) 2_655 4_575 ?
O7B Zn2 O6A 45.90(8) 4_575 4_575 ?
O4 Zn2 O6A 119.15(9) . 4_575 ?
N1 Zn2 O6A 91.51(8) 1_575 4_575 ?
O5 Zn2 O7A 87.89(7) 2_655 4_575 ?
O7B Zn2 O7A 20.10(7) 4_575 4_575 ?
O4 Zn2 O7A 100.02(6) . 4_575 ?
N1 Zn2 O7A 149.58(5) 1_575 4_575 ?
O6A Zn2 O7A 58.13(9) 4_575 4_575 ?
O5 Zn2 O6B 96.15(5) 2_655 4_575 ?
O7B Zn2 O6B 57.64(5) 4_575 4_575 ?
O4 Zn2 O6B 141.05(5) . 4_575 ?
N1 Zn2 O6B 89.18(4) 1_575 4_575 ?
O6A Zn2 O6B 21.93(10) 4_575 4_575 ?
O7A Zn2 O6B 62.09(6) 4_575 4_575 ?
O5 Zn2 C28 103.45(4) 2_655 4_575 ?
O7B Zn2 C28 26.26(5) 4_575 4_575 ?
O4 Zn2 C28 116.54(4) . 4_575 ?
N1 Zn2 C28 115.47(3) 1_575 4_575 ?
O6A Zn2 C28 24.27(8) 4_575 4_575 ?
O7A Zn2 C28 34.12(5) 4_575 4_575 ?
O6B Zn2 C28 31.40(5) 4_575 4_575 ?
C14 O1 Zn1 116.29(7) . . ?
C17 O2 C22 120.68(9) . . ?
C21 O4 Zn2 129.78(7) . . ?
C21 O5 Zn2 123.84(7) . 2_655 ?
C28 O6A Zn2 105.23(18) . 4_576 ?
C28 O6B Zn2 78.25(9) . 4_576 ?
C11 N2 C12 116.63(10) . . ?
C11 N2 Zn1 118.99(8) . . ?
C12 N2 Zn1 123.88(7) . . ?
C5 N1 C1 117.04(9) . . ?
C5 N1 Zn2 121.07(6) . 1_535 ?
C1 N1 Zn2 121.84(7) . 1_535 ?
C9 C8 C7 117.25(8) . . ?
C9 C8 H8A 108.0 . . ?
C7 C8 H8A 108.0 . . ?
C9 C8 H8B 108.0 . . ?
C7 C8 H8B 108.0 . . ?
H8A C8 H8B 107.2 . . ?
C1 C2 C3 119.83(9) . . ?
C1 C2 H2 120.1 . . ?
C3 C2 H2 120.1 . . ?
C26 C25 C24 119.74(10) . . ?
C26 C25 H25 120.1 . . ?
C24 C25 H25 120.1 . . ?
N2 C12 C13 122.13(10) . . ?
N2 C12 H12 118.9 . . ?
C13 C12 H12 118.9 . . ?
C12 C13 C9 121.76(9) . . ?
C12 C13 H13 119.1 . . ?
C9 C13 H13 119.1 . . ?
N2 C11 C10 123.61(11) . . ?
N2 C11 H11 118.2 . . ?
C10 C11 H11 118.2 . . ?
C19 C20 C15 119.59(9) . . ?
C19 C20 H20 120.2 . . ?
C15 C20 H20 120.2 . . ?
C20 C19 C18 120.95(10) . . ?
C20 C19 C21 119.48(9) . . ?
C18 C19 C21 119.56(9) . . ?
C13 C9 C10 115.37(11) . . ?
C13 C9 C8 120.57(9) . . ?
C10 C9 C8 124.06(10) . . ?
C24 C23 C22 120.09(9) . . ?
C24 C23 H23 120.0 . . ?
C22 C23 H23 120.0 . . ?
C16 C15 C20 119.52(9) . . ?
C16 C15 C14 119.69(10) . . ?
C20 C15 C14 120.78(9) . . ?
C22 C27 C26 117.79(10) . . ?
C22 C27 C28 122.41(10) . . ?
C26 C27 C28 119.80(9) . . ?
C17 C18 C19 118.52(9) . . ?
C17 C18 H18 120.7 . . ?
C19 C18 H18 120.7 . . ?
O2 C17 C16 115.03(10) . . ?
O2 C17 C18 124.14(9) . . ?
C16 C17 C18 120.83(10) . . ?
C23 C22 C27 121.03(10) . . ?
C23 C22 O2 119.07(8) . . ?
C27 C22 O2 119.52(9) . . ?
O3 C14 O1 123.96(10) . . ?
O3 C14 C15 119.95(10) . . ?
O1 C14 C15 116.09(10) . . ?
N1 C1 C2 123.11(10) . . ?
N1 C1 H1 118.4 . . ?
C2 C1 H1 118.4 . . ?
C6 C7 C8 109.62(8) . . ?
C6 C7 H7A 109.7 . . ?
C8 C7 H7A 109.7 . . ?
C6 C7 H7B 109.7 . . ?
C8 C7 H7B 109.7 . . ?
H7A C7 H7B 108.2 . . ?
C4 C3 C2 116.84(10) . . ?
C4 C3 C6 124.37(10) . . ?
C2 C3 C6 118.75(9) . . ?
C25 C26 C27 121.27(9) . . ?
C25 C26 H26 119.4 . . ?
C27 C26 H26 119.4 . . ?
C23 C24 C25 120.05(11) . . ?
C23 C24 H24 120.0 . . ?
C25 C24 H24 120.0 . . ?
C3 C6 C7 118.14(9) . . ?
C3 C6 H6A 107.8 . . ?
C7 C6 H6A 107.8 . . ?
C3 C6 H6B 107.8 . . ?
C7 C6 H6B 107.8 . . ?
H6A C6 H6B 107.1 . . ?
O4 C21 O5 125.33(11) . . ?
O4 C21 C19 117.15(9) . . ?
O5 C21 C19 117.52(9) . . ?
C17 C16 C15 120.53(11) . . ?
C17 C16 H16 119.7 . . ?
C15 C16 H16 119.7 . . ?
C11 C10 C9 120.43(12) . . ?
C11 C10 H10 119.8 . . ?
C9 C10 H10 119.8 . . ?
N1 C5 C4 122.87(10) . . ?
N1 C5 H5 118.6 . . ?
C4 C5 H5 118.6 . . ?
O6A C28 O7B 88.21(19) . . ?
O6A C28 O6B 43.83(19) . . ?
O7B C28 O6B 119.07(15) . . ?
O6A C28 O7A 114.7(2) . . ?
O7B C28 O7A 35.02(13) . . ?
O6B C28 O7A 123.66(15) . . ?
O6A C28 C27 132.21(17) . . ?
O7B C28 C27 125.07(13) . . ?
O6B C28 C27 115.73(12) . . ?
O7A C28 C27 111.03(13) . . ?
O6A C28 Zn2 50.50(14) . 4_576 ?
O7B C28 Zn2 48.76(9) . 4_576 ?
O6B C28 Zn2 70.35(9) . 4_576 ?
O7A C28 Zn2 64.95(11) . 4_576 ?
C27 C28 Zn2 173.65(9) . 4_576 ?
C3 C4 C5 120.30(11) . . ?
C3 C4 H4 119.9 . . ?
C5 C4 H4 119.9 . . ?
C28 O7A Zn2 80.93(12) . 4_576 ?
C28 O7B Zn2 104.98(11) . 4_576 ?
H8D O8 H8C 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
O1 Zn1 O1 C14 66.34(7) 2 . . . ?
N2 Zn1 O1 C14 -58.69(9) 2 . . . ?
N2 Zn1 O1 C14 -160.80(8) . . . . ?
O5 Zn2 O4 C21 37.72(10) 2_655 . . . ?
O7B Zn2 O4 C21 149.87(9) 4_575 . . . ?
N1 Zn2 O4 C21 -74.73(9) 1_575 . . . ?
O6A Zn2 O4 C21 -170.20(12) 4_575 . . . ?
O7A Zn2 O4 C21 130.82(10) 4_575 . . . ?
O6B Zn2 O4 C21 -171.69(9) 4_575 . . . ?
C28 Zn2 O4 C21 162.45(8) 4_575 . . . ?
O1 Zn1 N2 C11 65.62(11) . . . . ?
O1 Zn1 N2 C11 -161.41(10) 2 . . . ?
N2 Zn1 N2 C11 -55.15(10) 2 . . . ?
O1 Zn1 N2 C12 -122.72(9) . . . . ?
O1 Zn1 N2 C12 10.26(11) 2 . . . ?
N2 Zn1 N2 C12 116.52(10) 2 . . . ?
C11 N2 C12 C13 1.92(18) . . . . ?
Zn1 N2 C12 C13 -169.93(9) . . . . ?
N2 C12 C13 C9 0.30(19) . . . . ?
C12 N2 C11 C10 -2.3(2) . . . . ?
Zn1 N2 C11 C10 169.93(13) . . . . ?
C15 C20 C19 C18 -1.50(14) . . . . ?
C15 C20 C19 C21 179.13(9) . . . . ?
C12 C13 C9 C10 -2.09(18) . . . . ?
C12 C13 C9 C8 177.21(11) . . . . ?
C7 C8 C9 C13 -175.17(11) . . . . ?
C7 C8 C9 C10 4.06(18) . . . . ?
C19 C20 C15 C16 1.05(14) . . . . ?
C19 C20 C15 C14 179.95(9) . . . . ?
C20 C19 C18 C17 -0.02(14) . . . . ?
C21 C19 C18 C17 179.35(9) . . . . ?
C22 O2 C17 C16 178.82(8) . . . . ?
C22 O2 C17 C18 -1.49(14) . . . . ?
C19 C18 C17 O2 -177.66(9) . . . . ?
C19 C18 C17 C16 2.01(14) . . . . ?
C24 C23 C22 C27 -0.97(18) . . . . ?
C24 C23 C22 O2 171.86(11) . . . . ?
C26 C27 C22 C23 2.23(17) . . . . ?
C28 C27 C22 C23 -177.62(11) . . . . ?
C26 C27 C22 O2 -170.57(10) . . . . ?
C28 C27 C22 O2 9.58(17) . . . . ?
C17 O2 C22 C23 76.37(13) . . . . ?
C17 O2 C22 C27 -110.69(11) . . . . ?
Zn1 O1 C14 O3 14.37(14) . . . . ?
Zn1 O1 C14 C15 -165.04(7) . . . . ?
C16 C15 C14 O3 -10.11(15) . . . . ?
C20 C15 C14 O3 170.99(9) . . . . ?
C16 C15 C14 O1 169.32(9) . . . . ?
C20 C15 C14 O1 -9.58(14) . . . . ?
C5 N1 C1 C2 -0.28(17) . . . . ?
Zn2 N1 C1 C2 -177.83(9) 1_535 . . . ?
C3 C2 C1 N1 1.01(18) . . . . ?
C9 C8 C7 C6 177.12(10) . . . . ?
C1 C2 C3 C4 -1.17(18) . . . . ?
C1 C2 C3 C6 176.83(11) . . . . ?
C24 C25 C26 C27 -0.43(18) . . . . ?
C22 C27 C26 C25 -1.53(17) . . . . ?
C28 C27 C26 C25 178.32(11) . . . . ?
C22 C23 C24 C25 -1.06(19) . . . . ?
C26 C25 C24 C23 1.75(19) . . . . ?
C4 C3 C6 C7 -3.90(19) . . . . ?
C2 C3 C6 C7 178.27(11) . . . . ?
C8 C7 C6 C3 177.84(10) . . . . ?
Zn2 O4 C21 O5 -34.05(15) . . . . ?
Zn2 O4 C21 C19 145.42(7) . . . . ?
Zn2 O5 C21 O4 -48.55(14) 2_655 . . . ?
Zn2 O5 C21 C19 131.98(8) 2_655 . . . ?
C20 C19 C21 O4 18.87(14) . . . . ?
C18 C19 C21 O4 -160.51(9) . . . . ?
C20 C19 C21 O5 -161.62(9) . . . . ?
C18 C19 C21 O5 19.00(14) . . . . ?
O2 C17 C16 C15 177.22(9) . . . . ?
C18 C17 C16 C15 -2.48(15) . . . . ?
C20 C15 C16 C17 0.91(14) . . . . ?
C14 C15 C16 C17 -178.00(9) . . . . ?
N2 C11 C10 C9 0.5(2) . . . . ?
C13 C9 C10 C11 1.7(2) . . . . ?
C8 C9 C10 C11 -177.57(13) . . . . ?
C1 N1 C5 C4 -0.25(18) . . . . ?
Zn2 N1 C5 C4 177.32(10) 1_535 . . . ?
Zn2 O6A C28 O7B -34.01(17) 4_576 . . . ?
Zn2 O6A C28 O6B 103.3(2) 4_576 . . . ?
Zn2 O6A C28 O7A -10.4(3) 4_576 . . . ?
Zn2 O6A C28 C27 -172.40(13) 4_576 . . . ?
Zn2 O6B C28 O6A -52.9(2) 4_576 . . . ?
Zn2 O6B C28 O7B -1.99(14) 4_576 . . . ?
Zn2 O6B C28 O7A 38.94(18) 4_576 . . . ?
Zn2 O6B C28 C27 -177.99(10) 4_576 . . . ?
C22 C27 C28 O6A -19.1(3) . . . . ?
C26 C27 C28 O6A 161.1(3) . . . . ?
C22 C27 C28 O7B -144.89(15) . . . . ?
C26 C27 C28 O7B 35.3(2) . . . . ?
C22 C27 C28 O6B 30.84(18) . . . . ?
C26 C27 C28 O6B -149.01(14) . . . . ?
C22 C27 C28 O7A 178.45(15) . . . . ?
C26 C27 C28 O7A -1.40(19) . . . . ?
C22 C27 C28 Zn2 -131.8(7) . . . 4_576 ?
C26 C27 C28 Zn2 48.4(8) . . . 4_576 ?
C2 C3 C4 C5 0.67(19) . . . . ?
C6 C3 C4 C5 -177.19(12) . . . . ?
N1 C5 C4 C3 0.0(2) . . . . ?
O6A C28 O7A Zn2 8.9(2) . . . 4_576 ?
O7B C28 O7A Zn2 53.05(18) . . . 4_576 ?
O6B C28 O7A Zn2 -40.79(18) . . . 4_576 ?
C27 C28 O7A Zn2 174.65(10) . . . 4_576 ?
O6A C28 O7B Zn2 35.02(18) . . . 4_576 ?
O6B C28 O7B Zn2 2.49(18) . . . 4_576 ?
O7A C28 O7B Zn2 -105.7(2) . . . 4_576 ?
C27 C28 O7B Zn2 178.08(10) . . . 4_576 ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        25.01
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.573
_refine_diff_density_min         -1.035
_refine_diff_density_rms         0.160
####################################################################### 
# 
# 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_111_CCDC3
_database_code_depnum_ccdc_archive 'CCDC 2167434'
loop_
_audit_author_name
_audit_author_address
'Zhang Kena'
;Capital Normal University
China
;
_audit_update_record             
;
2023-03-29 deposited with the CCDC.	2023-04-12 downloaded from the CCDC.
;
_audit_creation_date             2023-03-29
_audit_creation_method           
;
Olex2 1.5-alpha
(compiled 2021.06.29 svn.r12e2184c for OlexSys, GUI svn.r6372)
;
_shelxl_version_number           2013-2
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C54 H32 N4 O16 Zn4, 0.9[H2O], 0.3[H2O]'
_chemical_formula_sum            'C54 H32 N4 O16 Zn4'
_chemical_formula_weight         1254.31
_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'
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           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
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                   21.1334(8)
_cell_length_b                   10.3316(4)
_cell_length_c                   26.5739(8)
_cell_angle_alpha                90
_cell_angle_beta                 121.011(2)
_cell_angle_gamma                90
_cell_volume                     4972.9(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9925
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.219
_cell_measurement_theta_min      2.991
_shelx_estimated_absorpt_T_max   0.826
_shelx_estimated_absorpt_T_min   0.797
_exptl_absorpt_coefficient_mu    1.985
_exptl_absorpt_correction_T_max  0.8083
_exptl_absorpt_correction_T_min  0.5208
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   'SADABS; Bruker, 2000'
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.675
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2528
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.1
_exptl_special_details           
;
 ? 
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1494
_diffrn_reflns_av_unetI/netI     0.0639
_diffrn_reflns_Laue_measured_fraction_full 0.971
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            64631
_diffrn_reflns_point_group_measured_fraction_full 0.971
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.010
_diffrn_reflns_theta_min         2.991
_diffrn_ambient_temperature      293
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.971
_diffrn_measured_fraction_theta_max 0.998
_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                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7261
_reflns_number_total             8753
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2013/2 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_refine_diff_density_max         0.517
_refine_diff_density_min         -0.830
_refine_diff_density_rms         0.096
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     711
_refine_ls_number_reflns         8753
_refine_ls_number_restraints     62
_refine_ls_R_factor_all          0.0537
_refine_ls_R_factor_gt           0.0420
_refine_ls_restrained_S_all      1.041
_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)+(0.0604P)²+3.0878P]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1058
_refine_ls_wR_factor_ref         0.1125
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Restrained distances
 O3-H3
 0.85 with sigma of 0.02
 O9-H9
 0.85 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C17) \\sim Ueq, Uanis(C16) \\sim Ueq, Uanis(C15) \\sim Ueq, Uanis(C8)
\\sim Ueq, Uanis(C7) \\sim Ueq, Uanis(C6) \\sim Ueq, Uanis(C5) \\sim Ueq,
Uanis(C4) \\sim Ueq, Uanis(C3) \\sim Ueq, Uanis(C2) \\sim Ueq: with sigma of
0.01 and sigma for terminal atoms of 0.02
4.a Aromatic/amide H refined with riding coordinates:
 C52(H52), C21(H21), C23(H23), C36(H36), C25(H25), C40(H40), C38(H38),
 C33(H33), C18(H18), C51(H51), C31(H31), C17(H17), C15(H15), C48(H48), C45(H45),
  C2(H2), C47(H47), C50(H50), C8(H8), C32(H32), C16(H16), C9(H9A), C30(H30),
 C1(H1), C6(H6), C10(H10), C44(H44), C3(H3A), C43(H43), C5(H5)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_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
Zn2 Zn 0.35739(2) -0.11311(3) -0.51238(2) 0.02343(11) Uani 1 1 d . . . . .
Zn3 Zn 0.11093(2) -0.58129(3) -0.37624(2) 0.02318(11) Uani 1 1 d . . . . .
Zn1 Zn 0.50553(2) 0.05099(4) -0.44056(2) 0.02364(11) Uani 1 1 d . . . . .
Zn4 Zn -0.03380(2) -0.42870(4) -0.46438(2) 0.02520(12) Uani 1 1 d . . . . .
O7 O 0.16803(13) -0.4224(2) -0.36484(11) 0.0315(6) Uani 1 1 d . . . . .
O13 O -0.29641(13) -0.7416(2) -0.44166(10) 0.0335(6) Uani 1 1 d . . . . .
O5 O 0.17359(13) 0.2664(2) -0.35330(11) 0.0339(6) Uani 1 1 d . . . . .
O9 O 0.02849(12) -0.5917(2) -0.45821(10) 0.0236(5) Uani 1 1 d D . . . .
O3 O 0.45863(12) -0.1008(2) -0.49818(10) 0.0226(5) Uani 1 1 d D . . . .
O15 O -0.30809(13) -0.0516(2) -0.45551(10) 0.0313(6) Uani 1 1 d . . . . .
O16 O -0.41202(12) -0.1671(2) -0.50842(10) 0.0323(6) Uani 1 1 d . . . . .
O6 O 0.06622(14) 0.1598(2) -0.39796(14) 0.0491(8) Uani 1 1 d . . . . .
O14 O -0.40198(15) -0.6384(2) -0.49907(13) 0.0518(8) Uani 1 1 d . . . . .
O4 O 0.36033(13) -0.0629(2) -0.31907(12) 0.0366(6) Uani 1 1 d . . . . .
O10 O 0.07282(13) -0.5643(2) -0.32271(10) 0.0344(6) Uani 1 1 d . . . . .
O12 O -0.11080(12) -0.3685(2) -0.34484(11) 0.0364(6) Uani 1 1 d . . . . .
O1 O 0.47378(14) -0.0229(2) -0.38232(10) 0.0367(6) Uani 1 1 d . . . . .
O8 O 0.06346(13) -0.3112(2) -0.41889(11) 0.0387(6) Uani 1 1 d . . . . .
O2 O 0.36661(13) -0.1271(2) -0.43404(10) 0.0339(6) Uani 1 1 d . . . . .
O11 O -0.03199(16) -0.4683(3) -0.38736(11) 0.0520(8) Uani 1 1 d . . . . .
N3 N -0.10002(16) -0.2553(3) -0.48425(12) 0.0298(7) Uani 1 1 d . . . . .
N1 N 0.61300(16) -0.0214(3) -0.37616(12) 0.0319(7) Uani 1 1 d . . . . .
N2 N 0.56091(16) 0.2219(3) -0.39155(12) 0.0320(7) Uani 1 1 d . . . . .
N4 N -0.14506(16) -0.5027(3) -0.50703(12) 0.0292(7) Uani 1 1 d . . . . .
C53 C -0.17355(18) -0.2776(3) -0.51760(13) 0.0255(7) Uani 1 1 d . . . . .
C26 C 0.1344(2) 0.1628(3) -0.37164(16) 0.0306(8) Uani 1 1 d . . . . .
C39 C -0.29517(18) -0.5116(3) -0.43905(14) 0.0250(7) Uani 1 1 d . . . . .
C19 C 0.40696(18) -0.1682(3) -0.30434(14) 0.0281(8) Uani 1 1 d . . . . .
C52 C -0.0781(2) -0.1341(4) -0.46975(19) 0.0461(10) Uani 1 1 d . . . . .
H52 H -0.0277 -0.1173 -0.4471 0.055 Uiso 1 1 calc R U . . .
C22 C 0.17516(18) -0.1945(3) -0.36901(14) 0.0232(7) Uani 1 1 d . . . . .
C41 C -0.3351(2) -0.6384(3) -0.46148(16) 0.0319(8) Uani 1 1 d . . . . .
C21 C 0.25064(18) -0.1949(3) -0.34669(14) 0.0258(7) Uani 1 1 d . . . . .
H21 H 0.2760 -0.2724 -0.3406 0.031 Uiso 1 1 calc R U . . .
C37 C -0.30031(18) -0.2789(3) -0.44659(14) 0.0243(7) Uani 1 1 d . . . . .
C27 C 0.13180(18) -0.3182(3) -0.38566(14) 0.0261(7) Uani 1 1 d . . . . .
C24 C 0.17677(18) 0.0388(3) -0.36053(14) 0.0254(7) Uani 1 1 d . . . . .
C23 C 0.13827(19) -0.0780(3) -0.37717(14) 0.0253(7) Uani 1 1 d . . . . .
H23 H 0.0873 -0.0779 -0.3939 0.030 Uiso 1 1 calc R U . . .
C20 C 0.28767(18) -0.0777(3) -0.33359(14) 0.0235(7) Uani 1 1 d . . . . .
C36 C -0.22501(17) -0.2726(3) -0.40741(14) 0.0243(7) Uani 1 1 d . . . . .
H36 H -0.2010 -0.1930 -0.3973 0.029 Uiso 1 1 calc R U . . .
C49 C -0.2264(2) -0.1782(4) -0.53798(16) 0.0353(9) Uani 1 1 d . . . . .
C34 C -0.07324(19) -0.4562(3) -0.29958(15) 0.0299(8) Uani 1 1 d . . . . .
C28 C 0.00981(18) -0.5178(3) -0.33905(14) 0.0268(8) Uani 1 1 d . . . . .
C54 C -0.19725(19) -0.4099(3) -0.52983(15) 0.0284(8) Uani 1 1 d . . . . .
C25 C 0.25205(18) 0.0382(3) -0.33803(14) 0.0248(7) Uani 1 1 d . . . . .
H25 H 0.2787 0.1151 -0.3259 0.030 Uiso 1 1 calc R U . . .
C40 C -0.21966(19) -0.5058(3) -0.39923(15) 0.0284(8) Uani 1 1 d . . . . .
H40 H -0.1923 -0.5811 -0.3835 0.034 Uiso 1 1 calc R U . . .
C38 C -0.33562(19) -0.3982(3) -0.46181(15) 0.0277(8) Uani 1 1 d . . . . .
H38 H -0.3865 -0.4023 -0.4873 0.033 Uiso 1 1 calc R U . . .
C33 C -0.0914(2) -0.4647(5) -0.25721(19) 0.0515(12) Uani 1 1 d . . . . .
H33 H -0.1306 -0.4161 -0.2608 0.062 Uiso 1 1 calc R U . . .
C29 C -0.01391(18) -0.5258(3) -0.29472(14) 0.0279(8) Uani 1 1 d . . . . .
C18 C 0.4226(2) -0.2483(4) -0.25755(17) 0.0462(10) Uani 1 1 d . . . . .
H18 H 0.3978 -0.2372 -0.2374 0.055 Uiso 1 1 calc R U . . .
C42 C -0.34419(18) -0.1570(3) -0.47249(14) 0.0254(7) Uani 1 1 d . . . . .
C35 C -0.18578(18) -0.3853(3) -0.38334(14) 0.0247(7) Uani 1 1 d . . . . .
C51 C -0.1270(3) -0.0301(4) -0.4868(2) 0.0570(12) Uani 1 1 d . . . . .
H51 H -0.1093 0.0536 -0.4750 0.068 Uiso 1 1 calc R U . . .
C31 C 0.0048(3) -0.6169(5) -0.2043(2) 0.0623(14) Uani 1 1 d . . . . .
H31 H 0.0305 -0.6729 -0.1727 0.075 Uiso 1 1 calc R U . . .
C46 C -0.2730(2) -0.4381(4) -0.56222(17) 0.0381(9) Uani 1 1 d . . . . .
C17 C 0.4746(3) -0.3438(6) -0.2410(2) 0.0743(16) Uani 1 1 d . U . . .
H17 H 0.4841 -0.3998 -0.2105 0.089 Uiso 1 1 calc R U . . .
C15 C 0.4976(3) -0.2760(5) -0.3159(2) 0.0671(15) Uani 1 1 d . U . . .
H15 H 0.5241 -0.2855 -0.3348 0.081 Uiso 1 1 calc R U . . .
C48 C -0.3021(2) -0.2095(5) -0.57399(18) 0.0481(11) Uani 1 1 d . . . . .
H48 H -0.3368 -0.1432 -0.5897 0.058 Uiso 1 1 calc R U . . .
C13 C 0.42681(18) -0.1021(3) -0.38699(15) 0.0246(7) Uani 1 1 d . . . . .
C14 C 0.44360(19) -0.1813(3) -0.33443(15) 0.0292(8) Uani 1 1 d . . . . .
C7 C 0.6836(2) 0.3051(5) -0.32270(17) 0.0483(11) Uani 1 1 d . U . . .
C11 C 0.6342(2) 0.2038(4) -0.35396(15) 0.0332(8) Uani 1 1 d . . . . .
C45 C -0.2933(2) -0.5690(4) -0.5671(2) 0.0500(11) Uani 1 1 d . . . . .
H45 H -0.3429 -0.5925 -0.5884 0.060 Uiso 1 1 calc R U . . .
C2 C 0.7085(3) -0.1751(5) -0.3213(2) 0.0592(13) Uani 1 1 d . U . . .
H2 H 0.7221 -0.2616 -0.3128 0.071 Uiso 1 1 calc R U . . .
C4 C 0.7363(2) 0.0491(5) -0.30297(17) 0.0485(11) Uani 1 1 d . U . . .
C47 C -0.3249(2) -0.3330(5) -0.58589(18) 0.0503(11) Uani 1 1 d . . . . .
H47 H -0.3750 -0.3508 -0.6098 0.060 Uiso 1 1 calc R U . . .
C12 C 0.6619(2) 0.0738(4) -0.34421(15) 0.0352(9) Uani 1 1 d . . . . .
C50 C -0.1998(3) -0.0519(4) -0.52042(19) 0.0461(10) Uani 1 1 d . . . . .
H50 H -0.2328 0.0170 -0.5321 0.055 Uiso 1 1 calc R U . . .
C8 C 0.6530(3) 0.4289(5) -0.3325(2) 0.0675(15) Uani 1 1 d . U . . .
H8 H 0.6833 0.4991 -0.3128 0.081 Uiso 1 1 calc R U . . .
C32 C -0.0526(3) -0.5443(6) -0.2093(2) 0.0677(15) Uani 1 1 d . . . . .
H32 H -0.0651 -0.5488 -0.1805 0.081 Uiso 1 1 calc R U . . .
C16 C 0.5121(3) -0.3559(6) -0.2697(3) 0.092(2) Uani 1 1 d . U . . .
H16 H 0.5482 -0.4194 -0.2579 0.110 Uiso 1 1 calc R U . . .
C9 C 0.5787(3) 0.4487(4) -0.3710(2) 0.0685(15) Uani 1 1 d . . . . .
H9A H 0.5587 0.5316 -0.3778 0.082 Uiso 1 1 calc R U . . .
C30 C 0.0241(2) -0.6065(4) -0.24592(17) 0.0472(11) Uani 1 1 d . . . . .
H30 H 0.0638 -0.6547 -0.2416 0.057 Uiso 1 1 calc R U . . .
C1 C 0.6369(2) -0.1421(4) -0.36399(17) 0.0429(10) Uani 1 1 d . . . . .
H1 H 0.6040 -0.2084 -0.3851 0.051 Uiso 1 1 calc R U . . .
C6 C 0.7596(3) 0.2766(6) -0.28371(19) 0.0652(15) Uani 1 1 d . U . . .
H6 H 0.7927 0.3439 -0.2646 0.078 Uiso 1 1 calc R U . . .
C10 C 0.5340(3) 0.3413(4) -0.39946(19) 0.0509(11) Uani 1 1 d . . . . .
H10 H 0.4836 0.3539 -0.4249 0.061 Uiso 1 1 calc R U . . .
C44 C -0.2406(2) -0.6609(4) -0.5405(2) 0.0503(11) Uani 1 1 d . . . . .
H44 H -0.2536 -0.7473 -0.5416 0.060 Uiso 1 1 calc R U . . .
C3 C 0.7579(3) -0.0810(5) -0.2923(2) 0.0592(13) Uani 1 1 d . U . . .
H3A H 0.8066 -0.1021 -0.2651 0.071 Uiso 1 1 calc R U . . .
C43 C -0.1670(2) -0.6247(4) -0.51179(18) 0.0406(10) Uani 1 1 d . . . . .
H43 H -0.1312 -0.6890 -0.4950 0.049 Uiso 1 1 calc R U . . .
C5 C 0.7843(3) 0.1547(6) -0.2742(2) 0.0680(15) Uani 1 1 d . U . . .
H5 H 0.8341 0.1388 -0.2480 0.082 Uiso 1 1 calc R U . . .
H3 H 0.4764(19) -0.175(2) -0.4855(15) 0.040(11) Uiso 1 1 d D . . . .
H9 H 0.013(2) -0.665(2) -0.4587(16) 0.038(11) Uiso 1 1 d 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
Zn2 O13 1.945(2) 3_544 ?
Zn2 O3 1.976(2) . ?
Zn2 O15 1.948(2) 3_554 ?
Zn2 O2 1.994(2) . ?
Zn3 Zn4 3.1535(5) . ?
Zn3 O7 1.966(2) . ?
Zn3 O5 1.941(2) 1_545 ?
Zn3 O9 1.970(2) . ?
Zn3 O10 1.971(2) . ?
Zn1 O3 2.055(2) . ?
Zn1 O3 2.181(2) 3_654 ?
Zn1 O16 2.103(2) 3_554 ?
Zn1 O1 2.121(2) . ?
Zn1 N1 2.154(3) . ?
Zn1 N2 2.148(3) . ?
Zn4 O9 2.128(2) 3_544 ?
Zn4 O9 2.092(2) . ?
Zn4 O8 2.144(2) . ?
Zn4 O11 2.068(3) . ?
Zn4 N3 2.165(3) . ?
Zn4 N4 2.157(3) . ?
O7 C27 1.271(4) . ?
O13 Zn2 1.945(2) 3_544 ?
O13 C41 1.280(4) . ?
O5 Zn3 1.941(2) 1_565 ?
O5 C26 1.285(4) . ?
O9 Zn4 2.128(2) 3_544 ?
O9 H9 0.817(19) . ?
O3 Zn1 2.181(2) 3_654 ?
O3 H3 0.841(19) . ?
O15 Zn2 1.948(2) 3_554 ?
O15 C42 1.271(4) . ?
O16 Zn1 2.103(2) 3_554 ?
O16 C42 1.252(4) . ?
O6 C26 1.237(4) . ?
O14 C41 1.242(4) . ?
O4 C19 1.383(4) . ?
O4 C20 1.385(4) . ?
O10 C28 1.263(4) . ?
O12 C34 1.383(4) . ?
O12 C35 1.385(4) . ?
O1 C13 1.243(4) . ?
O8 C27 1.248(4) . ?
O2 C13 1.269(4) . ?
O11 C28 1.233(4) . ?
N3 C53 1.354(4) . ?
N3 C52 1.322(5) . ?
N1 C12 1.360(5) . ?
N1 C1 1.322(5) . ?
N2 C11 1.355(5) . ?
N2 C10 1.329(5) . ?
N4 C54 1.347(4) . ?
N4 C43 1.326(5) . ?
C53 C49 1.404(5) . ?
C53 C54 1.434(5) . ?
C26 C24 1.503(5) . ?
C39 C41 1.505(5) . ?
C39 C40 1.389(5) . ?
C39 C38 1.392(5) . ?
C19 C18 1.384(5) . ?
C19 C14 1.377(5) . ?
C52 H52 0.9300 . ?
C52 C51 1.395(6) . ?
C22 C21 1.386(4) . ?
C22 C27 1.500(4) . ?
C22 C23 1.389(4) . ?
C21 H21 0.9300 . ?
C21 C20 1.385(4) . ?
C37 C36 1.383(4) . ?
C37 C38 1.389(4) . ?
C37 C42 1.504(4) . ?
C24 C23 1.394(5) . ?
C24 C25 1.382(5) . ?
C23 H23 0.9300 . ?
C20 C25 1.387(4) . ?
C36 H36 0.9300 . ?
C36 C35 1.381(4) . ?
C49 C48 1.415(6) . ?
C49 C50 1.402(6) . ?
C34 C33 1.367(5) . ?
C34 C29 1.392(5) . ?
C28 C29 1.502(5) . ?
C54 C46 1.403(5) . ?
C25 H25 0.9300 . ?
C40 H40 0.9300 . ?
C40 C35 1.388(5) . ?
C38 H38 0.9300 . ?
C33 H33 0.9300 . ?
C33 C32 1.376(6) . ?
C29 C30 1.396(5) . ?
C18 H18 0.9300 . ?
C18 C17 1.370(6) . ?
C51 H51 0.9300 . ?
C51 C50 1.341(6) . ?
C31 H31 0.9300 . ?
C31 C32 1.374(6) . ?
C31 C30 1.366(6) . ?
C46 C45 1.405(6) . ?
C46 C47 1.438(6) . ?
C17 H17 0.9300 . ?
C17 C16 1.361(7) . ?
C15 H15 0.9300 . ?
C15 C14 1.386(5) . ?
C15 C16 1.376(6) . ?
C48 H48 0.9300 . ?
C48 C47 1.342(6) . ?
C13 C14 1.495(5) . ?
C7 C11 1.407(5) . ?
C7 C8 1.395(7) . ?
C7 C6 1.424(6) . ?
C11 C12 1.435(5) . ?
C45 H45 0.9300 . ?
C45 C44 1.353(6) . ?
C2 H2 0.9300 . ?
C2 C1 1.387(6) . ?
C2 C3 1.342(7) . ?
C4 C12 1.401(5) . ?
C4 C3 1.400(7) . ?
C4 C5 1.416(7) . ?
C47 H47 0.9300 . ?
C50 H50 0.9300 . ?
C8 H8 0.9300 . ?
C8 C9 1.379(7) . ?
C32 H32 0.9300 . ?
C16 H16 0.9300 . ?
C9 H9A 0.9300 . ?
C9 C10 1.400(6) . ?
C30 H30 0.9300 . ?
C1 H1 0.9300 . ?
C6 H6 0.9300 . ?
C6 C5 1.337(7) . ?
C10 H10 0.9300 . ?
C44 H44 0.9300 . ?
C44 C43 1.384(6) . ?
C3 H3A 0.9300 . ?
C43 H43 0.9300 . ?
C5 H5 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
O13 Zn2 O3 118.15(10) 3_544 . ?
O13 Zn2 O15 111.54(10) 3_544 3_554 ?
O13 Zn2 O2 106.04(10) 3_544 . ?
O3 Zn2 O2 106.95(9) . . ?
O15 Zn2 O3 108.03(10) 3_554 . ?
O15 Zn2 O2 105.26(10) 3_554 . ?
O7 Zn3 Zn4 88.88(7) . . ?
O7 Zn3 O9 109.82(10) . . ?
O7 Zn3 O10 105.11(11) . . ?
O5 Zn3 Zn4 151.89(7) 1_545 . ?
O5 Zn3 O7 111.30(10) 1_545 . ?
O5 Zn3 O9 111.98(10) 1_545 . ?
O5 Zn3 O10 108.18(10) 1_545 . ?
O9 Zn3 Zn4 40.48(7) . . ?
O9 Zn3 O10 110.21(10) . . ?
O10 Zn3 Zn4 83.73(7) . . ?
O3 Zn1 O3 80.99(9) . 3_654 ?
O3 Zn1 O16 91.29(9) . 3_554 ?
O3 Zn1 O1 93.25(9) . . ?
O3 Zn1 N1 103.51(10) . . ?
O3 Zn1 N2 169.18(10) . . ?
O16 Zn1 O3 87.52(9) 3_554 3_654 ?
O16 Zn1 O1 97.47(10) 3_554 . ?
O16 Zn1 N1 165.05(11) 3_554 . ?
O16 Zn1 N2 87.69(10) 3_554 . ?
O1 Zn1 O3 172.49(9) . 3_654 ?
O1 Zn1 N1 84.02(10) . . ?
O1 Zn1 N2 97.56(10) . . ?
N1 Zn1 O3 92.60(10) . 3_654 ?
N2 Zn1 O3 88.20(10) . 3_654 ?
N2 Zn1 N1 77.37(11) . . ?
O9 Zn4 Zn3 104.70(6) 3_544 . ?
O9 Zn4 Zn3 37.70(6) . . ?
O9 Zn4 O9 79.12(9) . 3_544 ?
O9 Zn4 O8 88.63(9) 3_544 . ?
O9 Zn4 O8 91.71(9) . . ?
O9 Zn4 N3 91.80(10) 3_544 . ?
O9 Zn4 N3 170.88(10) . . ?
O9 Zn4 N4 103.15(10) . . ?
O9 Zn4 N4 96.51(9) 3_544 . ?
O8 Zn4 Zn3 65.36(7) . . ?
O8 Zn4 N3 88.88(10) . . ?
O8 Zn4 N4 164.93(10) . . ?
O11 Zn4 Zn3 69.50(7) . . ?
O11 Zn4 O9 94.19(10) . . ?
O11 Zn4 O9 173.31(10) . 3_544 ?
O11 Zn4 O8 91.75(12) . . ?
O11 Zn4 N3 94.89(11) . . ?
O11 Zn4 N4 84.78(11) . . ?
N3 Zn4 Zn3 148.51(8) . . ?
N4 Zn4 Zn3 126.21(8) . . ?
N4 Zn4 N3 76.84(11) . . ?
C27 O7 Zn3 117.1(2) . . ?
C41 O13 Zn2 108.0(2) . 3_544 ?
C26 O5 Zn3 110.7(2) . 1_565 ?
Zn3 O9 Zn4 101.82(10) . . ?
Zn3 O9 Zn4 127.34(11) . 3_544 ?
Zn3 O9 H9 101(3) . . ?
Zn4 O9 Zn4 100.88(9) . 3_544 ?
Zn4 O9 H9 107(3) 3_544 . ?
Zn4 O9 H9 121(3) . . ?
Zn2 O3 Zn1 129.10(11) . 3_654 ?
Zn2 O3 Zn1 104.53(10) . . ?
Zn2 O3 H3 104(3) . . ?
Zn1 O3 Zn1 99.01(9) . 3_654 ?
Zn1 O3 H3 105(3) 3_654 . ?
Zn1 O3 H3 117(3) . . ?
C42 O15 Zn2 120.3(2) . 3_554 ?
C42 O16 Zn1 140.4(2) . 3_554 ?
C19 O4 C20 121.2(3) . . ?
C28 O10 Zn3 122.4(2) . . ?
C34 O12 C35 119.1(3) . . ?
C13 O1 Zn1 134.5(2) . . ?
C27 O8 Zn4 142.2(2) . . ?
C13 O2 Zn2 121.5(2) . . ?
C28 O11 Zn4 138.6(2) . . ?
C53 N3 Zn4 113.5(2) . . ?
C52 N3 Zn4 128.9(3) . . ?
C52 N3 C53 117.6(3) . . ?
C12 N1 Zn1 113.3(2) . . ?
C1 N1 Zn1 129.4(3) . . ?
C1 N1 C12 117.3(3) . . ?
C11 N2 Zn1 113.1(2) . . ?
C10 N2 Zn1 127.7(3) . . ?
C10 N2 C11 118.5(3) . . ?
C54 N4 Zn4 113.7(2) . . ?
C43 N4 Zn4 128.3(3) . . ?
C43 N4 C54 117.9(3) . . ?
N3 C53 C49 123.0(3) . . ?
N3 C53 C54 117.3(3) . . ?
C49 C53 C54 119.6(3) . . ?
O5 C26 C24 115.7(3) . . ?
O6 C26 O5 124.8(3) . . ?
O6 C26 C24 119.5(3) . . ?
C40 C39 C41 121.9(3) . . ?
C40 C39 C38 120.1(3) . . ?
C38 C39 C41 117.9(3) . . ?
O4 C19 C18 122.0(3) . . ?
C14 C19 O4 116.4(3) . . ?
C14 C19 C18 121.2(3) . . ?
N3 C52 H52 118.5 . . ?
N3 C52 C51 123.0(4) . . ?
C51 C52 H52 118.5 . . ?
C21 C22 C27 121.2(3) . . ?
C21 C22 C23 119.9(3) . . ?
C23 C22 C27 118.9(3) . . ?
O13 C41 C39 117.0(3) . . ?
O14 C41 O13 123.5(3) . . ?
O14 C41 C39 119.5(3) . . ?
C22 C21 H21 120.6 . . ?
C20 C21 C22 118.8(3) . . ?
C20 C21 H21 120.6 . . ?
C36 C37 C38 119.9(3) . . ?
C36 C37 C42 120.3(3) . . ?
C38 C37 C42 119.9(3) . . ?
O7 C27 C22 117.0(3) . . ?
O8 C27 O7 125.1(3) . . ?
O8 C27 C22 117.9(3) . . ?
C23 C24 C26 119.0(3) . . ?
C25 C24 C26 121.7(3) . . ?
C25 C24 C23 119.2(3) . . ?
C22 C23 C24 120.8(3) . . ?
C22 C23 H23 119.6 . . ?
C24 C23 H23 119.6 . . ?
O4 C20 C25 113.8(3) . . ?
C21 C20 O4 124.6(3) . . ?
C21 C20 C25 121.5(3) . . ?
C37 C36 H36 120.3 . . ?
C35 C36 C37 119.5(3) . . ?
C35 C36 H36 120.3 . . ?
C53 C49 C48 119.4(4) . . ?
C50 C49 C53 116.7(4) . . ?
C50 C49 C48 123.9(4) . . ?
O12 C34 C29 120.3(3) . . ?
C33 C34 O12 118.7(3) . . ?
C33 C34 C29 120.8(3) . . ?
O10 C28 C29 115.4(3) . . ?
O11 C28 O10 125.3(3) . . ?
O11 C28 C29 119.3(3) . . ?
N4 C54 C53 117.8(3) . . ?
N4 C54 C46 122.6(3) . . ?
C46 C54 C53 119.5(3) . . ?
C24 C25 C20 119.6(3) . . ?
C24 C25 H25 120.2 . . ?
C20 C25 H25 120.2 . . ?
C39 C40 H40 120.6 . . ?
C35 C40 C39 118.7(3) . . ?
C35 C40 H40 120.6 . . ?
C39 C38 H38 119.9 . . ?
C37 C38 C39 120.2(3) . . ?
C37 C38 H38 119.9 . . ?
C34 C33 H33 119.5 . . ?
C34 C33 C32 120.9(4) . . ?
C32 C33 H33 119.5 . . ?
C34 C29 C28 123.2(3) . . ?
C34 C29 C30 117.0(3) . . ?
C30 C29 C28 119.7(3) . . ?
C19 C18 H18 120.0 . . ?
C17 C18 C19 120.0(4) . . ?
C17 C18 H18 120.0 . . ?
O15 C42 C37 116.0(3) . . ?
O16 C42 O15 125.7(3) . . ?
O16 C42 C37 118.2(3) . . ?
O12 C35 C40 123.5(3) . . ?
C36 C35 O12 114.9(3) . . ?
C36 C35 C40 121.5(3) . . ?
C52 C51 H51 120.3 . . ?
C50 C51 C52 119.4(4) . . ?
C50 C51 H51 120.3 . . ?
C32 C31 H31 120.1 . . ?
C30 C31 H31 120.1 . . ?
C30 C31 C32 119.7(4) . . ?
C54 C46 C45 117.0(4) . . ?
C54 C46 C47 118.9(4) . . ?
C45 C46 C47 124.0(4) . . ?
C18 C17 H17 120.4 . . ?
C16 C17 C18 119.2(4) . . ?
C16 C17 H17 120.4 . . ?
C14 C15 H15 119.8 . . ?
C16 C15 H15 119.8 . . ?
C16 C15 C14 120.3(4) . . ?
C49 C48 H48 119.3 . . ?
C47 C48 C49 121.3(4) . . ?
C47 C48 H48 119.3 . . ?
O1 C13 O2 125.2(3) . . ?
O1 C13 C14 118.3(3) . . ?
O2 C13 C14 116.3(3) . . ?
C19 C14 C15 118.0(3) . . ?
C19 C14 C13 123.7(3) . . ?
C15 C14 C13 118.3(3) . . ?
C11 C7 C6 119.4(4) . . ?
C8 C7 C11 116.1(4) . . ?
C8 C7 C6 124.4(4) . . ?
N2 C11 C7 123.5(4) . . ?
N2 C11 C12 117.8(3) . . ?
C7 C11 C12 118.7(4) . . ?
C46 C45 H45 120.1 . . ?
C44 C45 C46 119.8(4) . . ?
C44 C45 H45 120.1 . . ?
C1 C2 H2 120.3 . . ?
C3 C2 H2 120.3 . . ?
C3 C2 C1 119.3(4) . . ?
C12 C4 C5 119.1(5) . . ?
C3 C4 C12 116.8(4) . . ?
C3 C4 C5 124.2(4) . . ?
C46 C47 H47 119.5 . . ?
C48 C47 C46 121.0(4) . . ?
C48 C47 H47 119.5 . . ?
N1 C12 C11 117.1(3) . . ?
N1 C12 C4 122.8(4) . . ?
C4 C12 C11 120.0(4) . . ?
C49 C50 H50 119.9 . . ?
C51 C50 C49 120.2(4) . . ?
C51 C50 H50 119.9 . . ?
C7 C8 H8 119.5 . . ?
C9 C8 C7 121.0(4) . . ?
C9 C8 H8 119.5 . . ?
C33 C32 H32 120.3 . . ?
C31 C32 C33 119.5(4) . . ?
C31 C32 H32 120.3 . . ?
C17 C16 C15 121.3(4) . . ?
C17 C16 H16 119.4 . . ?
C15 C16 H16 119.4 . . ?
C8 C9 H9A 120.8 . . ?
C8 C9 C10 118.4(5) . . ?
C10 C9 H9A 120.8 . . ?
C29 C30 H30 119.0 . . ?
C31 C30 C29 122.0(4) . . ?
C31 C30 H30 119.0 . . ?
N1 C1 C2 123.4(4) . . ?
N1 C1 H1 118.3 . . ?
C2 C1 H1 118.3 . . ?
C7 C6 H6 119.4 . . ?
C5 C6 C7 121.1(4) . . ?
C5 C6 H6 119.4 . . ?
N2 C10 C9 122.4(4) . . ?
N2 C10 H10 118.8 . . ?
C9 C10 H10 118.8 . . ?
C45 C44 H44 120.4 . . ?
C45 C44 C43 119.2(4) . . ?
C43 C44 H44 120.4 . . ?
C2 C3 C4 120.2(4) . . ?
C2 C3 H3A 119.9 . . ?
C4 C3 H3A 119.9 . . ?
N4 C43 C44 123.2(4) . . ?
N4 C43 H43 118.4 . . ?
C44 C43 H43 118.4 . . ?
C4 C5 H5 119.2 . . ?
C6 C5 C4 121.5(5) . . ?
C6 C5 H5 119.2 . . ?

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
Zn2 O13 C41 O14 7.3(5) 3_544 . . . ?
Zn2 O13 C41 C39 -170.2(2) 3_544 . . . ?
Zn2 O15 C42 O16 -2.0(5) 3_554 . . . ?
Zn2 O15 C42 C37 177.8(2) 3_554 . . . ?
Zn2 O2 C13 O1 30.2(5) . . . . ?
Zn2 O2 C13 C14 -145.8(2) . . . . ?
Zn3 O7 C27 O8 -9.6(5) . . . . ?
Zn3 O7 C27 C22 170.8(2) . . . . ?
Zn3 O5 C26 O6 -3.1(5) 1_565 . . . ?
Zn3 O5 C26 C24 175.5(2) 1_565 . . . ?
Zn3 O10 C28 O11 -6.6(5) . . . . ?
Zn3 O10 C28 C29 173.3(2) . . . . ?
Zn1 O16 C42 O15 -1.5(6) 3_554 . . . ?
Zn1 O16 C42 C37 178.7(2) 3_554 . . . ?
Zn1 O1 C13 O2 -27.6(5) . . . . ?
Zn1 O1 C13 C14 148.3(3) . . . . ?
Zn1 N1 C12 C11 5.2(4) . . . . ?
Zn1 N1 C12 C4 -175.2(3) . . . . ?
Zn1 N1 C1 C2 179.4(3) . . . . ?
Zn1 N2 C11 C7 171.7(3) . . . . ?
Zn1 N2 C11 C12 -10.6(4) . . . . ?
Zn1 N2 C10 C9 -169.6(3) . . . . ?
Zn4 O8 C27 O7 -2.6(6) . . . . ?
Zn4 O8 C27 C22 177.0(2) . . . . ?
Zn4 O11 C28 O10 0.0(7) . . . . ?
Zn4 O11 C28 C29 -179.9(3) . . . . ?
Zn4 N3 C53 C49 -176.8(3) . . . . ?
Zn4 N3 C53 C54 6.0(4) . . . . ?
Zn4 N3 C52 C51 178.3(3) . . . . ?
Zn4 N4 C54 C53 -6.9(4) . . . . ?
Zn4 N4 C54 C46 176.3(3) . . . . ?
Zn4 N4 C43 C44 -179.8(3) . . . . ?
O5 C26 C24 C23 177.6(3) . . . . ?
O5 C26 C24 C25 -6.9(5) . . . . ?
O6 C26 C24 C23 -3.7(5) . . . . ?
O6 C26 C24 C25 171.8(3) . . . . ?
O4 C19 C18 C17 -173.6(4) . . . . ?
O4 C19 C14 C15 172.1(4) . . . . ?
O4 C19 C14 C13 -9.9(5) . . . . ?
O4 C20 C25 C24 170.5(3) . . . . ?
O10 C28 C29 C34 165.7(3) . . . . ?
O10 C28 C29 C30 -14.6(5) . . . . ?
O12 C34 C33 C32 -175.8(4) . . . . ?
O12 C34 C29 C28 -4.1(5) . . . . ?
O12 C34 C29 C30 176.2(3) . . . . ?
O1 C13 C14 C19 111.9(4) . . . . ?
O1 C13 C14 C15 -70.1(5) . . . . ?
O2 C13 C14 C19 -71.8(5) . . . . ?
O2 C13 C14 C15 106.2(4) . . . . ?
O11 C28 C29 C34 -14.4(5) . . . . ?
O11 C28 C29 C30 165.3(4) . . . . ?
N3 C53 C49 C48 178.3(3) . . . . ?
N3 C53 C49 C50 -2.2(5) . . . . ?
N3 C53 C54 N4 0.5(5) . . . . ?
N3 C53 C54 C46 177.5(3) . . . . ?
N3 C52 C51 C50 -1.3(7) . . . . ?
N2 C11 C12 N1 3.7(5) . . . . ?
N2 C11 C12 C4 -175.9(3) . . . . ?
N4 C54 C46 C45 4.0(5) . . . . ?
N4 C54 C46 C47 -178.9(3) . . . . ?
C53 N3 C52 C51 0.5(6) . . . . ?
C53 C49 C48 C47 4.5(6) . . . . ?
C53 C49 C50 C51 1.4(6) . . . . ?
C53 C54 C46 C45 -172.8(3) . . . . ?
C53 C54 C46 C47 4.4(5) . . . . ?
C26 C24 C23 C22 178.4(3) . . . . ?
C26 C24 C25 C20 -174.0(3) . . . . ?
C39 C40 C35 O12 -178.9(3) . . . . ?
C39 C40 C35 C36 -1.8(5) . . . . ?
C19 O4 C20 C21 -13.9(5) . . . . ?
C19 O4 C20 C25 170.3(3) . . . . ?
C19 C18 C17 C16 2.2(8) . . . . ?
C52 N3 C53 C49 1.3(5) . . . . ?
C52 N3 C53 C54 -175.9(3) . . . . ?
C52 C51 C50 C49 0.3(7) . . . . ?
C22 C21 C20 O4 -170.4(3) . . . . ?
C22 C21 C20 C25 5.1(5) . . . . ?
C41 C39 C40 C35 175.9(3) . . . . ?
C41 C39 C38 C37 -174.3(3) . . . . ?
C21 C22 C27 O7 17.9(5) . . . . ?
C21 C22 C27 O8 -161.7(3) . . . . ?
C21 C22 C23 C24 -3.1(5) . . . . ?
C21 C20 C25 C24 -5.4(5) . . . . ?
C37 C36 C35 O12 179.8(3) . . . . ?
C37 C36 C35 C40 2.5(5) . . . . ?
C27 C22 C21 C20 178.2(3) . . . . ?
C27 C22 C23 C24 177.9(3) . . . . ?
C23 C22 C21 C20 -0.8(5) . . . . ?
C23 C22 C27 O7 -163.1(3) . . . . ?
C23 C22 C27 O8 17.2(5) . . . . ?
C23 C24 C25 C20 1.4(5) . . . . ?
C20 O4 C19 C18 -59.1(5) . . . . ?
C20 O4 C19 C14 127.9(3) . . . . ?
C36 C37 C38 C39 -1.8(5) . . . . ?
C36 C37 C42 O15 -0.9(5) . . . . ?
C36 C37 C42 O16 179.0(3) . . . . ?
C49 C53 C54 N4 -176.7(3) . . . . ?
C49 C53 C54 C46 0.2(5) . . . . ?
C49 C48 C47 C46 0.2(6) . . . . ?
C34 O12 C35 C36 150.4(3) . . . . ?
C34 O12 C35 C40 -32.4(5) . . . . ?
C34 C33 C32 C31 -0.5(8) . . . . ?
C34 C29 C30 C31 -0.5(6) . . . . ?
C28 C29 C30 C31 179.8(4) . . . . ?
C54 N4 C43 C44 2.1(5) . . . . ?
C54 C53 C49 C48 -4.6(5) . . . . ?
C54 C53 C49 C50 174.9(3) . . . . ?
C54 C46 C45 C44 0.6(6) . . . . ?
C54 C46 C47 C48 -4.7(6) . . . . ?
C25 C24 C23 C22 2.8(5) . . . . ?
C40 C39 C41 O13 0.8(5) . . . . ?
C40 C39 C41 O14 -176.7(3) . . . . ?
C40 C39 C38 C37 2.5(5) . . . . ?
C38 C39 C41 O13 177.5(3) . . . . ?
C38 C39 C41 O14 0.0(5) . . . . ?
C38 C39 C40 C35 -0.7(5) . . . . ?
C38 C37 C36 C35 -0.6(5) . . . . ?
C38 C37 C42 O15 178.7(3) . . . . ?
C38 C37 C42 O16 -1.4(5) . . . . ?
C33 C34 C29 C28 -178.4(4) . . . . ?
C33 C34 C29 C30 1.9(6) . . . . ?
C29 C34 C33 C32 -1.4(7) . . . . ?
C18 C19 C14 C15 -1.0(6) . . . . ?
C18 C19 C14 C13 177.0(3) . . . . ?
C18 C17 C16 C15 -1.5(10) . . . . ?
C42 C37 C36 C35 179.0(3) . . . . ?
C42 C37 C38 C39 178.6(3) . . . . ?
C35 O12 C34 C33 -64.3(5) . . . . ?
C35 O12 C34 C29 121.3(4) . . . . ?
C46 C45 C44 C43 -3.7(6) . . . . ?
C48 C49 C50 C51 -179.1(4) . . . . ?
C14 C19 C18 C17 -1.0(6) . . . . ?
C14 C15 C16 C17 -0.4(10) . . . . ?
C7 C11 C12 N1 -178.5(3) . . . . ?
C7 C11 C12 C4 1.9(5) . . . . ?
C7 C8 C9 C10 1.0(8) . . . . ?
C7 C6 C5 C4 1.0(8) . . . . ?
C11 N2 C10 C9 0.8(6) . . . . ?
C11 C7 C8 C9 -0.3(7) . . . . ?
C11 C7 C6 C5 -3.2(7) . . . . ?
C45 C46 C47 C48 172.2(4) . . . . ?
C45 C44 C43 N4 2.4(6) . . . . ?
C47 C46 C45 C44 -176.3(4) . . . . ?
C12 N1 C1 C2 -0.7(6) . . . . ?
C12 C4 C3 C2 0.5(7) . . . . ?
C12 C4 C5 C6 2.7(7) . . . . ?
C50 C49 C48 C47 -175.0(4) . . . . ?
C8 C7 C11 N2 -0.2(6) . . . . ?
C8 C7 C11 C12 -177.9(4) . . . . ?
C8 C7 C6 C5 176.4(5) . . . . ?
C8 C9 C10 N2 -1.3(7) . . . . ?
C32 C31 C30 C29 -1.4(8) . . . . ?
C16 C15 C14 C19 1.7(8) . . . . ?
C16 C15 C14 C13 -176.5(5) . . . . ?
C30 C31 C32 C33 1.9(9) . . . . ?
C1 N1 C12 C11 -174.8(3) . . . . ?
C1 N1 C12 C4 4.9(5) . . . . ?
C1 C2 C3 C4 3.4(7) . . . . ?
C6 C7 C11 N2 179.4(4) . . . . ?
C6 C7 C11 C12 1.7(6) . . . . ?
C6 C7 C8 C9 -179.9(5) . . . . ?
C10 N2 C11 C7 0.0(5) . . . . ?
C10 N2 C11 C12 177.7(3) . . . . ?
C3 C2 C1 N1 -3.4(7) . . . . ?
C3 C4 C12 N1 -4.8(6) . . . . ?
C3 C4 C12 C11 174.8(4) . . . . ?
C3 C4 C5 C6 -176.1(5) . . . . ?
C43 N4 C54 C53 171.5(3) . . . . ?
C43 N4 C54 C46 -5.4(5) . . . . ?
C5 C4 C12 N1 176.3(4) . . . . ?
C5 C4 C12 C11 -4.1(6) . . . . ?
C5 C4 C3 C2 179.4(5) . . . . ?

_smtbx_masks_special_details     
;
A solvent mask was calculated and 48 electrons were 
found in a volume of 440Å³ in 2 voids per unit cell. 
This is consistent with the presence of 
0.9[H2O], 0.3[H2O] per Asymmetric Unit 
which account for 48 electrons 
per unit cell.
;
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.112 0.158 0.637 65.9 8.7 '0.9 H2O'
2 -0.112 0.342 0.137 65.9 8.7 '0.9 H2O'
3 0.112 0.658 0.863 65.9 8.5 '0.9 H2O'
4 0.112 0.842 0.363 65.9 8.5 '0.9 H2O'
5 0.347 0.083 0.219 43.7 2.9 '0.3 H2O'
6 0.347 0.417 0.719 43.7 2.9 '0.3 H2O'
7 0.653 0.583 0.281 43.7 2.7 '0.3 H2O'
8 0.653 0.917 0.781 43.7 2.7 '0.3 H2O'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
