# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# 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. 
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#######################################################################

data_1
_database_code_depnum_ccdc_archive 'CCDC 1986169'
loop_
_audit_author_name
_audit_author_address
'Xiao-Ting Liu'
;Nankai University
China
;
_audit_update_record             
;
2020-02-25 deposited with the CCDC.	2020-08-12 downloaded from the CCDC.
;
_audit_creation_date             2019-09-02
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C12 H6 N3 O5 Zn'
_chemical_formula_sum            'C12 H6 N3 O5 Zn'
_chemical_formula_weight         337.57
_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      orthorhombic
_space_group_IT_number           60
_space_group_name_H-M_alt        'P b c n'
_space_group_name_Hall           '-P 2n 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y+1/2, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y, -z+1/2'
'-x, -y, -z'
'x-1/2, y-1/2, -z-1/2'
'-x-1/2, y-1/2, z'
'x, -y, z-1/2'

_cell_length_a                   13.338(3)
_cell_length_b                   23.519(5)
_cell_length_c                   19.056(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     5978(2)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    12886
_cell_measurement_temperature    113.1500
_cell_measurement_theta_max      27.8744
_cell_measurement_theta_min      2.0351
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.833
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.8745
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    0.750
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       Prism
_exptl_crystal_F_000             1352
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0471
_diffrn_reflns_av_unetI/netI     0.0229
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            60840
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.999
_diffrn_reflns_theta_min         2.035
_diffrn_ambient_temperature      113.1500
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       'ω 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                4842
_reflns_number_total             5874
_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       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2008)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS-1997 (Sheldrick, 2008)'
_refine_diff_density_max         1.515
_refine_diff_density_min         -0.958
_refine_diff_density_rms         0.094
_refine_ls_extinction_coef       0.0027(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.100
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     192
_refine_ls_number_reflns         5874
_refine_ls_number_restraints     26
_refine_ls_R_factor_all          0.0831
_refine_ls_R_factor_gt           0.0724
_refine_ls_restrained_S_all      1.290
_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)+(0.1242P)²+8.8085P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2159
_refine_ls_wR_factor_ref         0.2290
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
2. Rigid bond restraints
 O3, C11, O5, C4
 with sigma for 1-2 distances of 0.003 and sigma for 1-3 distances of 0.003
3. Uiso/Uaniso restraints and constraints
Uanis(C11) \\sim Ueq, Uanis(O4) \\sim Ueq: with sigma of 0.005 and sigma for
terminal atoms of 0.01
Uanis(O3) \\sim Ueq, Uanis(O5) \\sim Ueq: with sigma of 0.001 and sigma for
terminal atoms of 0.002
4.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C3(H3), C6(H6), C8(H8), C10(H10), N3(H3A)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_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
C1 C 0.4168(3) 0.28455(16) -0.1089(2) 0.0486(10) Uani 1 1 d . . . . .
H1 H 0.406922 0.246865 -0.095883 0.058 Uiso 1 1 calc R . . . .
C2 C 0.3987(3) 0.33113(15) -0.0664(2) 0.0450(10) Uani 1 1 d . . . . .
C3 C 0.4238(3) 0.37829(15) -0.10819(19) 0.0447(9) Uani 1 1 d . . . . .
H3 H 0.419480 0.416169 -0.094519 0.054 Uiso 1 1 calc R . . . .
C4 C 0.3597(4) 0.32956(17) 0.0055(2) 0.0565(12) Uani 1 1 d . U . . .
C5 C 0.3212(4) 0.39041(19) 0.1091(2) 0.0642(14) Uani 1 1 d . . . . .
C6 C 0.2553(4) 0.35392(18) 0.1426(2) 0.0579(12) Uani 1 1 d . . . . .
H6 H 0.233817 0.320827 0.120497 0.069 Uiso 1 1 calc R . . . .
C7 C 0.2213(4) 0.36736(18) 0.2099(2) 0.0556(12) Uani 1 1 d . . . . .
C8 C 0.2556(5) 0.41599(18) 0.2435(2) 0.0705(18) Uani 1 1 d . . . . .
H8 H 0.235871 0.423828 0.289297 0.085 Uiso 1 1 calc R . . . .
C9 C 0.3201(5) 0.4531(2) 0.2081(3) 0.0814(19) Uani 1 1 d . . . . .
C10 C 0.3528(5) 0.4390(2) 0.1416(2) 0.0737(17) Uani 1 1 d . . . . .
H10 H 0.397194 0.463022 0.118407 0.088 Uiso 1 1 calc R . . . .
C11 C 0.3581(6) 0.5054(2) 0.2425(3) 0.0814(17) Uani 1 1 d . U . . .
C12 C 0.1469(4) 0.32888(17) 0.2455(2) 0.0519(12) Uani 1 1 d . . . . .
N1 N 0.4507(2) 0.30170(12) -0.17164(14) 0.0343(6) Uani 1 1 d . . . . .
N2 N 0.4548(2) 0.35974(12) -0.17063(15) 0.0361(7) Uani 1 1 d . . . . .
N3 N 0.3580(4) 0.37931(16) 0.04041(19) 0.0683(13) Uani 1 1 d . . . . .
H3A H 0.382375 0.408073 0.018355 0.082 Uiso 1 1 calc R . . . .
O1 O 0.1098(2) 0.29000(11) 0.20708(14) 0.0496(7) Uani 1 1 d . . . . .
O2 O 0.1246(3) 0.33621(14) 0.30744(16) 0.0744(12) Uani 1 1 d . . . . .
O3 O 0.3466(4) 0.5113(2) 0.3072(2) 0.1015(13) Uani 1 1 d . U . . .
O4 O 0.4030(4) 0.54035(15) 0.20497(18) 0.0844(12) Uani 1 1 d . U . . .
O5 O 0.3339(3) 0.28503(16) 0.0325(2) 0.0843(11) Uani 1 1 d . U . . .
Zn1 Zn 0.500000 0.25230(2) -0.250000 0.0299(2) Uani 1 2 d S T P . .
Zn2 Zn 0.500000 0.40813(2) -0.250000 0.0446(3) Uani 1 2 d S T P . .


_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
C1 H1 0.9300 . ?
C1 C2 1.384(5) . ?
C1 N1 1.340(4) . ?
C2 C3 1.405(5) . ?
C2 C4 1.467(5) . ?
C3 H3 0.9300 . ?
C3 N2 1.333(4) . ?
C4 N3 1.347(5) . ?
C4 O5 1.217(5) . ?
C5 C6 1.385(6) . ?
C5 C10 1.366(6) . ?
C5 N3 1.422(5) . ?
C6 H6 0.9300 . ?
C6 C7 1.396(5) . ?
C7 C8 1.388(6) . ?
C7 C12 1.504(6) . ?
C8 H8 0.9300 . ?
C8 C9 1.399(6) . ?
C9 C10 1.382(6) . ?
C9 C11 1.483(7) . ?
C10 H10 0.9300 . ?
C11 O3 1.250(6) . ?
C11 O4 1.243(6) . ?
C12 O1 1.271(5) . ?
C12 O2 1.230(5) . ?
N1 N2 1.366(4) . ?
N1 Zn1 2.003(3) . ?
N2 Zn2 1.987(3) . ?
N3 H3A 0.8600 . ?
O1 Zn1 1.951(3) 2 ?
O4 Zn2 1.970(4) 5_665 ?

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
C2 C1 H1 125.0 . . ?
N1 C1 H1 125.0 . . ?
N1 C1 C2 110.0(3) . . ?
C1 C2 C3 104.6(3) . . ?
C1 C2 C4 126.1(3) . . ?
C3 C2 C4 129.3(3) . . ?
C2 C3 H3 125.6 . . ?
N2 C3 C2 108.7(3) . . ?
N2 C3 H3 125.6 . . ?
N3 C4 C2 116.5(3) . . ?
O5 C4 C2 121.2(4) . . ?
O5 C4 N3 122.3(4) . . ?
C6 C5 N3 122.0(4) . . ?
C10 C5 C6 120.4(4) . . ?
C10 C5 N3 117.6(4) . . ?
C5 C6 H6 120.4 . . ?
C5 C6 C7 119.3(4) . . ?
C7 C6 H6 120.4 . . ?
C6 C7 C12 119.4(4) . . ?
C8 C7 C6 120.2(4) . . ?
C8 C7 C12 120.4(4) . . ?
C7 C8 H8 120.2 . . ?
C7 C8 C9 119.6(4) . . ?
C9 C8 H8 120.2 . . ?
C8 C9 C11 121.0(4) . . ?
C10 C9 C8 119.1(4) . . ?
C10 C9 C11 119.8(4) . . ?
C5 C10 C9 121.3(4) . . ?
C5 C10 H10 119.4 . . ?
C9 C10 H10 119.4 . . ?
O3 C11 C9 119.0(5) . . ?
O4 C11 C9 117.3(5) . . ?
O4 C11 O3 123.6(5) . . ?
O1 C12 C7 115.5(3) . . ?
O2 C12 C7 120.5(4) . . ?
O2 C12 O1 124.0(4) . . ?
C1 N1 N2 107.6(3) . . ?
C1 N1 Zn1 126.9(2) . . ?
N2 N1 Zn1 125.2(2) . . ?
C3 N2 N1 109.1(3) . . ?
C3 N2 Zn2 125.9(2) . . ?
N1 N2 Zn2 125.0(2) . . ?
C4 N3 C5 128.3(3) . . ?
C4 N3 H3A 115.8 . . ?
C5 N3 H3A 115.8 . . ?
C12 O1 Zn1 114.7(2) . 2 ?
C11 O4 Zn2 118.2(4) . 5_665 ?
N1 Zn1 N1 109.09(16) 4_654 . ?
O1 Zn1 N1 111.21(13) 3 4_654 ?
O1 Zn1 N1 103.29(11) 2_554 4_654 ?
O1 Zn1 N1 111.21(13) 2_554 . ?
O1 Zn1 N1 103.29(11) 3 . ?
O1 Zn1 O1 118.67(17) 2_554 3 ?
N2 Zn2 N2 110.10(16) 4_654 . ?
O4 Zn2 N2 102.73(13) 8_565 4_654 ?
O4 Zn2 N2 102.73(13) 5_665 . ?
O4 Zn2 N2 118.98(15) 8_565 . ?
O4 Zn2 N2 118.98(15) 5_665 4_654 ?
O4 Zn2 O4 104.1(3) 5_665 8_565 ?

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
C1 C2 C3 N2 -0.3(5) . . . . ?
C1 C2 C4 N3 172.9(5) . . . . ?
C1 C2 C4 O5 -4.4(9) . . . . ?
C1 N1 N2 C3 0.0(4) . . . . ?
C1 N1 N2 Zn2 179.9(3) . . . . ?
C2 C1 N1 N2 -0.2(5) . . . . ?
C2 C1 N1 Zn1 174.2(3) . . . . ?
C2 C3 N2 N1 0.2(5) . . . . ?
C2 C3 N2 Zn2 -179.7(3) . . . . ?
C2 C4 N3 C5 177.6(5) . . . . ?
C3 C2 C4 N3 -8.8(8) . . . . ?
C3 C2 C4 O5 174.0(5) . . . . ?
C4 C2 C3 N2 -178.9(5) . . . . ?
C5 C6 C7 C8 -1.8(9) . . . . ?
C5 C6 C7 C12 177.9(5) . . . . ?
C6 C5 C10 C9 -0.1(10) . . . . ?
C6 C5 N3 C4 -19.0(10) . . . . ?
C6 C7 C8 C9 3.5(9) . . . . ?
C6 C7 C12 O1 -9.0(8) . . . . ?
C6 C7 C12 O2 171.7(5) . . . . ?
C7 C8 C9 C10 -3.6(10) . . . . ?
C7 C8 C9 C11 180.0(6) . . . . ?
C7 C12 O1 Zn1 -171.6(3) . . . 2 ?
C8 C7 C12 O1 170.8(5) . . . . ?
C8 C7 C12 O2 -8.6(9) . . . . ?
C8 C9 C10 C5 1.9(11) . . . . ?
C8 C9 C11 O3 12.4(12) . . . . ?
C8 C9 C11 O4 -169.9(7) . . . . ?
C9 C11 O4 Zn2 -155.2(5) . . . 5_665 ?
C10 C5 C6 C7 0.1(9) . . . . ?
C10 C5 N3 C4 161.3(6) . . . . ?
C10 C9 C11 O3 -164.0(7) . . . . ?
C10 C9 C11 O4 13.7(11) . . . . ?
C11 C9 C10 C5 178.3(7) . . . . ?
C12 C7 C8 C9 -176.2(6) . . . . ?
N1 C1 C2 C3 0.3(5) . . . . ?
N1 C1 C2 C4 178.9(4) . . . . ?
N3 C5 C6 C7 -179.6(5) . . . . ?
N3 C5 C10 C9 179.6(6) . . . . ?
O2 C12 O1 Zn1 7.7(7) . . . 2 ?
O3 C11 O4 Zn2 22.4(10) . . . 5_665 ?
O5 C4 N3 C5 -5.2(10) . . . . ?
Zn1 N1 N2 C3 -174.5(3) . . . . ?
Zn1 N1 N2 Zn2 5.4(4) . . . . ?

loop_
_platon_missing_refln_index_h
_platon_missing_refln_index_k
_platon_missing_refln_index_l
_platon_missing_refln_theta
1 1 0 1.755
0 2 0 1.732
0 0 2 2.137
0 0 4 4.278

_platon_squeeze_details          
;
TITL 1 in Pbcn
CELL   13.3380   23.5190   19.0560     90.00     90.00     90.00
SPGR Pbcn
# Solvent Accessible Volume =      3977
# Electrons Found in S.A.V. =      1345
# Note: Atoms in Void are Labelled as Cxxx and Qxxx for all Others
C101 0.957 0.017-0.002 !       2.34 eA-3
Q102 0.706 0.466 0.080 !       1.84 eA-3
C103 0.297 0.860 0.440 !       1.80 eA-3
C104 0.159 1.004 0.456 !       1.77 eA-3
C105 0.703 0.681 0.389 !       1.72 eA-3
C106 0.771 0.661 0.420 !       1.64 eA-3
C107 0.965 0.955 0.017 !       1.60 eA-3
C108 1.000 0.766 0.254 !       1.54 eA-3
C109 0.029 0.825 0.297 !       1.48 eA-3
C110 0.029 0.169 0.797 !       1.48 eA-3
C111 0.074 0.186 0.828 !       1.28 eA-3
C112 0.564 0.903 0.467 !       1.27 eA-3
C113 0.442 0.200 0.138 !       1.27 eA-3
C114 0.046 0.536 0.611 !       1.25 eA-3
C115 0.969 0.780 0.205 !       1.23 eA-3
Q116 0.500 0.906 0.254 !       1.23 eA-3
C117 0.064 0.756 0.327 !       1.22 eA-3
C118 0.522 0.775 0.844 !       1.22 eA-3
C119 0.327 0.156 0.191 !       1.21 eA-3
C120 0.937 0.742 0.300 !       1.21 eA-3
C121 0.604 0.424 0.093 !       1.18 eA-3
C122 0.354 0.032 0.498 !       1.14 eA-3
C123 0.579 0.777 0.829 !       1.12 eA-3
C124 0.864 0.774 0.091 !       1.12 eA-3
C125 0.665 0.766 0.621 !       1.11 eA-3
C126 0.629 0.753 0.560 !       1.08 eA-3
C127 0.463 0.845 0.035 !       1.08 eA-3
C128 0.422 0.266 0.270 !       1.07 eA-3
C129 0.949 0.737 0.251 !       1.05 eA-3
C130 0.417 0.891 0.988 !       1.04 eA-3
C131 0.692 0.133 0.203 !       1.03 eA-3
C132 0.844 0.729 0.187 !       1.03 eA-3
C133 0.633 0.230 0.160 !       1.02 eA-3
C134 0.137 0.220 0.861 !       1.02 eA-3
C135 0.367 0.239 0.348 !       1.02 eA-3
C136 0.879 0.432 0.499 !       1.01 eA-3
C137 0.878 0.740 0.233 !       0.99 eA-3
C138 0.316 0.206 0.281 !       0.99 eA-3
C139 0.223 0.585 0.094 !       0.97 eA-3
C140 0.722 0.165 0.283 !       0.96 eA-3
C141 0.376 0.712 0.784 !       0.95 eA-3
C142 0.527 0.976 0.309 !       0.95 eA-3
C143 0.348 0.114 0.330 !       0.93 eA-3
C144 0.374 0.110 0.442 !       0.93 eA-3
C145 0.310 0.169 0.267 !       0.93 eA-3
C146 0.414 0.734 0.908 !       0.90 eA-3
C147 0.364 0.678 0.912 !       0.90 eA-3
C148 0.590 0.143-0.004 !       0.89 eA-3
C149 0.810 0.078 0.426 !       0.88 eA-3
C150 0.511 0.963 0.177 !       0.88 eA-3
C151 0.644 0.135 0.185 !       0.86 eA-3
C152 0.705 0.200 0.296 !       0.86 eA-3
C153 1.000 0.516 0.752 !       0.82 eA-3
C154 0.364 0.857 0.926 !       0.80 eA-3
C155 0.824 0.603 0.392 !       0.80 eA-3
C156 0.692 0.329 0.062 !       0.79 eA-3
C157 0.578 1.003 0.385 !       0.79 eA-3
C158 0.178 0.672 0.313 !       0.79 eA-3
C159 0.424 0.181 0.477 !       0.79 eA-3
C160 0.377 0.217 0.453 !       0.78 eA-3
Q161 0.707 0.996 0.092 !       0.76 eA-3
Q162 0.608 0.182 0.448 !       0.76 eA-3
C163 0.455 0.118 0.143 !       0.75 eA-3
C164 1.000 0.562 0.253 !       0.74 eA-3
C165 0.990 0.451 0.221 !       0.73 eA-3
C166 0.411 0.697 0.733 !       0.73 eA-3
C167 1.000 0.602 0.261 !       0.72 eA-3
C168 0.500 0.977 0.754 !       0.72 eA-3
C169 0.121 0.563 0.143 !       0.72 eA-3
C170 0.062 0.691 0.266 !       0.71 eA-3
C171 0.657 0.888 0.766 !       0.71 eA-3
Q172 0.500 0.570 0.751 !       0.71 eA-3
C173 0.108 0.663 0.278 !       0.71 eA-3
C174 0.627 0.174 0.060 !       0.70 eA-3
C175 0.894 0.476 0.436 !       0.69 eA-3
Q176 0.485 0.768 0.593 !       0.69 eA-3
C177 0.680 0.089 0.131 !       0.68 eA-3
C178 0.142 0.693 0.424 !       0.68 eA-3
C179 0.518 0.887 0.438 !       0.67 eA-3
Q180 0.545 0.693 0.843 !       0.67 eA-3
C181 0.183 0.383 0.686 !       0.65 eA-3
C182 0.140 0.104 0.895 !       0.65 eA-3
C183 0.567 0.218 0.017 !       0.64 eA-3
C184 0.875 0.486 0.921 !       0.64 eA-3
C185 0.362 0.064 0.098 !       0.64 eA-3
C186 0.608 0.122 0.296 !       0.63 eA-3
C187 0.036 0.647 0.191 !       0.63 eA-3
C188 0.566 0.071 0.378 !       0.62 eA-3
C189 0.847 0.325 0.606 !       0.62 eA-3
C190 0.369 0.240 0.497 !       0.62 eA-3
C191 0.231 0.385 0.732 !       0.62 eA-3
C192 0.546 0.133 0.266 !       0.62 eA-3
C193 0.930 0.453 0.784 !       0.61 eA-3
C194 0.031 0.347 0.769 !       0.61 eA-3
C195 0.780 0.436 0.967 !       0.61 eA-3
C196 0.934 0.446 0.816 !       0.61 eA-3
C197 0.050 0.583 0.227 !       0.61 eA-3
Q198 0.450 0.620 0.669 !       0.60 eA-3
C199 0.449 0.080 0.292 !       0.60 eA-3
;
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.025 -0.010 0.002 3977 1358 ' '

_platon_squeeze_void_probe_radius 1.20

_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_2
_database_code_depnum_ccdc_archive 'CCDC 1986170'
loop_
_audit_author_name
_audit_author_address
'Xiao-Ting Liu'
;Nankai University
China
;
_audit_update_record             
;
2020-02-25 deposited with the CCDC.	2020-08-12 downloaded from the CCDC.
;
_audit_creation_date             2019-07-07
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C22 H11 N5 O7 Zn2'
_chemical_formula_sum            'C22 H11 N5 O7 Zn2'
_chemical_formula_weight         588.10
_chemical_absolute_configuration ?
_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 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn -1.5491 0.6778 '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      trigonal
_space_group_IT_number           154
_space_group_name_H-M_alt        'P 32 2 1'
_space_group_name_Hall           'P 32 2"'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z+2/3'
'-x+y, -x, z+1/3'
'y, x, -z'
'x-y, -y, -z+1/3'
'-x, -x+y, -z+2/3'

_cell_length_a                   20.5369(12)
_cell_length_b                   20.5369(12)
_cell_length_c                   34.603(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     12638.9(17)
_cell_formula_units_Z            6
_cell_measurement_reflns_used    5930
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      71.8510
_cell_measurement_theta_min      4.5370
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.834
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.63232
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.33c (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    0.464
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1764
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0679
_diffrn_reflns_av_unetI/netI     0.0782
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -42
_diffrn_reflns_number            43126
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         72.110
_diffrn_reflns_theta_min         3.564
_diffrn_ambient_temperature      273.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_reflns_Friedel_coverage         0.843
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.996
_reflns_number_gt                7199
_reflns_number_total             16091
_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       'CrysAlisPro 1.171.39.33c (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.33c (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.33c (Rigaku OD, 2017)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXS-1997 (Sheldrick, 2008)'
_refine_diff_density_max         0.369
_refine_diff_density_min         -0.301
_refine_diff_density_rms         0.040
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.51(5)
_refine_ls_extinction_coef       0.00097(11)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   0.860
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     327
_refine_ls_number_reflns         16091
_refine_ls_number_restraints     42
_refine_ls_R_factor_all          0.1171
_refine_ls_R_factor_gt           0.0616
_refine_ls_restrained_S_all      0.887
_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)+(0.1027P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1523
_refine_ls_wR_factor_ref         0.1832
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.49(5) 0.51(5)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
3. Rigid bond restraints
 O3, C11, O5, C12, O6, C22, O7, C22, N1, N2, C14, C16, N3, C5, C17, C18
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.005
4. Uiso/Uaniso restraints and constraints
Uanis(C19) \\sim Ueq, Uanis(O1) \\sim Ueq, Uanis(C17) \\sim Ueq, Uanis(N3)
\\sim Ueq, Uanis(C4) \\sim Ueq: with sigma of 0.005 and sigma for terminal
atoms of 0.01
5.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C3(H3), C6(H6), C8(H8), C10(H10), C13(H13), C15(H15), C17(H17),
 C18(H18), C20(H20), C21(H21)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_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
C1 C 0.4495(5) 1.2270(4) 0.2824(2) 0.135(3) Uani 1 1 d . . . . .
H1 H 0.4522 1.2357 0.3089 0.163 Uiso 1 1 calc R . . . .
C2 C 0.4199(6) 1.1507(4) 0.2659(2) 0.144(3) Uani 1 1 d . . . . .
C3 C 0.4204(6) 1.1684(5) 0.22613(19) 0.131(3) Uani 1 1 d . . . . .
H3 H 0.4024 1.1329 0.2064 0.158 Uiso 1 1 calc R . . . .
C4 C 0.3997(6) 1.0843(6) 0.2863(3) 0.143(3) Uani 1 1 d . U . . .
C5 C 0.3521(5) 0.9541(4) 0.2765(2) 0.125(3) Uani 1 1 d . U . . .
C6 C 0.3019(5) 0.8869(5) 0.2514(2) 0.129(3) Uani 1 1 d . . . . .
H6 H 0.2819 0.8953 0.2291 0.154 Uiso 1 1 calc R . . . .
C7 C 0.2856(5) 0.8199(5) 0.25899(19) 0.125(3) Uani 1 1 d . . . . .
C8 C 0.3160(6) 0.8033(5) 0.29238(19) 0.137(3) Uani 1 1 d . . . . .
H8 H 0.3027 0.7538 0.2978 0.164 Uiso 1 1 calc R . . . .
C9 C 0.3654(5) 0.8610(5) 0.3168(2) 0.118(2) Uani 1 1 d . . . . .
C10 C 0.3826(6) 0.9345(5) 0.3084(2) 0.148(3) Uani 1 1 d . . . . .
H10 H 0.4160 0.9728 0.3246 0.177 Uiso 1 1 calc R . . . .
C11 C 0.2383(5) 0.7565(5) 0.2318(2) 0.140(3) Uani 1 1 d . U . . .
C12 C 0.3945(5) 0.8417(6) 0.35086(19) 0.129(3) Uani 1 1 d . U . . .
C13 C 0.3517(6) 0.7608(4) 0.5072(2) 0.136(3) Uani 1 1 d . . . . .
H13 H 0.3470 0.7418 0.5321 0.163 Uiso 1 1 calc R . . . .
C14 C 0.2956(5) 0.7536(5) 0.4884(2) 0.125(3) Uani 1 1 d . U . . .
C15 C 0.3235(5) 0.7881(5) 0.4540(2) 0.128(3) Uani 1 1 d . . . . .
H15 H 0.2953 0.7929 0.4343 0.153 Uiso 1 1 calc R . . . .
C16 C 0.2163(5) 0.7148(6) 0.4987(2) 0.144(3) Uani 1 1 d . U . . .
C17 C 0.1865(6) 0.6715(6) 0.5328(3) 0.158(3) Uani 1 1 d . U . . .
H17 H 0.2205 0.6690 0.5496 0.190 Uiso 1 1 calc R . . . .
C18 C 0.1133(5) 0.6336(6) 0.5428(2) 0.142(3) Uani 1 1 d . U . . .
H18 H 0.0996 0.6097 0.5667 0.170 Uiso 1 1 calc R . . . .
C19 C 0.0614(5) 0.6297(5) 0.5199(2) 0.126(3) Uani 1 1 d . U . . .
C20 C 0.0857(6) 0.6707(7) 0.4846(2) 0.163(4) Uani 1 1 d . . . . .
H20 H 0.0497 0.6692 0.4678 0.195 Uiso 1 1 calc R . . . .
C21 C 0.1602(5) 0.7124(6) 0.4745(3) 0.154(3) Uani 1 1 d . . . . .
H21 H 0.1736 0.7393 0.4514 0.185 Uiso 1 1 calc R . . . .
C22 C -0.0214(6) 0.5839(6) 0.5288(2) 0.143(3) Uani 1 1 d . U . . .
N1 N 0.4728(4) 1.2842(4) 0.25555(14) 0.1166(17) Uani 1 1 d . U . . .
N2 N 0.4499(4) 1.2426(4) 0.22044(13) 0.125(2) Uani 1 1 d . U . . .
N3 N 0.3697(4) 1.0222(4) 0.26530(18) 0.143(2) Uani 1 1 d . U . . .
N4 N 0.3959(4) 0.8136(4) 0.45257(17) 0.125(2) Uani 1 1 d . . . . .
N5 N 0.4189(4) 0.7975(3) 0.48899(14) 0.1116(19) Uani 1 1 d . . . . .
O1 O 0.4043(4) 1.0827(3) 0.32272(16) 0.169(3) Uani 1 1 d . U . . .
O2 O 0.2199(3) 0.7773(3) 0.20052(12) 0.1192(15) Uani 1 1 d . . . . .
O3 O 0.2186(4) 0.6909(3) 0.24006(13) 0.1309(18) Uani 1 1 d . U . . .
O4 O 0.4452(3) 0.9036(3) 0.37066(12) 0.1152(14) Uani 1 1 d . . . . .
O5 O 0.3858(4) 0.7797(4) 0.35878(14) 0.147(2) Uani 1 1 d . U . . .
O6 O -0.0690(3) 0.5815(3) 0.50342(13) 0.1235(16) Uani 1 1 d . U . . .
O7 O -0.0385(3) 0.5516(3) 0.55958(13) 0.1213(16) Uani 1 1 d . U . . .
Zn1 Zn 0.17597(5) 0.69890(5) 0.16236(2) 0.1050(3) Uani 1 1 d . . . . .
Zn2 Zn 0.47745(5) 0.86699(5) 0.41353(2) 0.1036(3) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 H1 0.9300 . ?
C1 C2 1.483(10) . ?
C1 N1 1.382(8) . ?
C2 C3 1.422(9) . ?
C2 C4 1.402(11) . ?
C3 H3 0.9300 . ?
C3 N2 1.343(9) . ?
C4 N3 1.322(10) . ?
C4 O1 1.266(9) . ?
C5 C6 1.517(10) . ?
C5 C10 1.422(10) . ?
C5 N3 1.316(9) . ?
C6 H6 0.9300 . ?
C6 C7 1.269(10) . ?
C7 C8 1.434(10) . ?
C7 C11 1.503(11) . ?
C8 H8 0.9300 . ?
C8 C9 1.396(10) . ?
C9 C10 1.398(10) . ?
C9 C12 1.461(11) . ?
C10 H10 0.9300 . ?
C11 O2 1.287(9) . ?
C11 O3 1.231(9) . ?
C12 O4 1.358(10) . ?
C12 O5 1.226(10) . ?
C13 H13 0.9300 . ?
C13 C14 1.268(10) . ?
C13 N5 1.352(10) . ?
C14 C15 1.357(10) . ?
C14 C16 1.454(11) . ?
C15 H15 0.9300 . ?
C15 N4 1.306(9) . ?
C16 C17 1.420(11) . ?
C16 C21 1.404(11) . ?
C17 H17 0.9300 . ?
C17 C18 1.348(11) . ?
C18 H18 0.9300 . ?
C18 C19 1.298(10) . ?
C19 C20 1.424(11) . ?
C19 C22 1.507(12) . ?
C20 H20 0.9300 . ?
C20 C21 1.374(12) . ?
C21 H21 0.9300 . ?
C22 O6 1.296(10) . ?
C22 O7 1.211(9) . ?
N1 N2 1.422(7) . ?
N1 Zn2 1.877(6) 6_665 ?
N2 Zn1 2.003(5) 5_675 ?
N4 N5 1.441(7) . ?
N4 Zn2 1.999(6) . ?
N5 Zn1 1.938(7) 3_565 ?
O2 Zn1 1.923(4) . ?
O4 Zn2 1.924(4) . ?
O6 Zn1 1.905(5) 6 ?
O7 Zn2 1.999(5) 4_456 ?
Zn1 N2 2.003(5) 5_675 ?
Zn1 N5 1.938(7) 2_664 ?
Zn1 O6 1.905(5) 6 ?
Zn2 N1 1.877(6) 6_655 ?
Zn2 O7 1.999(5) 4_566 ?

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
C2 C1 H1 122.5 . . ?
N1 C1 H1 122.5 . . ?
N1 C1 C2 115.1(7) . . ?
C3 C2 C1 98.9(7) . . ?
C4 C2 C1 126.9(7) . . ?
C4 C2 C3 134.2(8) . . ?
C2 C3 H3 124.0 . . ?
N2 C3 C2 112.0(6) . . ?
N2 C3 H3 124.0 . . ?
N3 C4 C2 115.5(8) . . ?
O1 C4 C2 122.4(9) . . ?
O1 C4 N3 121.8(8) . . ?
C10 C5 C6 112.4(7) . . ?
N3 C5 C6 119.9(7) . . ?
N3 C5 C10 127.2(7) . . ?
C5 C6 H6 118.0 . . ?
C7 C6 C5 124.0(7) . . ?
C7 C6 H6 118.0 . . ?
C6 C7 C8 120.9(8) . . ?
C6 C7 C11 121.1(7) . . ?
C8 C7 C11 117.9(8) . . ?
C7 C8 H8 119.8 . . ?
C9 C8 C7 120.3(8) . . ?
C9 C8 H8 119.8 . . ?
C8 C9 C10 118.3(7) . . ?
C8 C9 C12 118.8(8) . . ?
C10 C9 C12 122.9(8) . . ?
C5 C10 H10 118.0 . . ?
C9 C10 C5 124.0(7) . . ?
C9 C10 H10 118.0 . . ?
O2 C11 C7 114.1(8) . . ?
O3 C11 C7 121.2(7) . . ?
O3 C11 O2 124.6(7) . . ?
O4 C12 C9 112.3(8) . . ?
O5 C12 C9 126.4(8) . . ?
O5 C12 O4 120.3(7) . . ?
C14 C13 H13 122.0 . . ?
C14 C13 N5 116.0(7) . . ?
N5 C13 H13 122.0 . . ?
C13 C14 C15 105.5(8) . . ?
C13 C14 C16 129.9(8) . . ?
C15 C14 C16 124.5(8) . . ?
C14 C15 H15 125.0 . . ?
N4 C15 C14 110.0(7) . . ?
N4 C15 H15 125.0 . . ?
C17 C16 C14 124.1(8) . . ?
C21 C16 C14 123.2(8) . . ?
C21 C16 C17 112.6(8) . . ?
C16 C17 H17 117.2 . . ?
C18 C17 C16 125.6(9) . . ?
C18 C17 H17 117.2 . . ?
C17 C18 H18 119.2 . . ?
C19 C18 C17 121.5(8) . . ?
C19 C18 H18 119.2 . . ?
C18 C19 C20 116.9(8) . . ?
C18 C19 C22 123.4(8) . . ?
C20 C19 C22 119.8(8) . . ?
C19 C20 H20 118.6 . . ?
C21 C20 C19 122.7(7) . . ?
C21 C20 H20 118.6 . . ?
C16 C21 H21 119.7 . . ?
C20 C21 C16 120.5(8) . . ?
C20 C21 H21 119.7 . . ?
O6 C22 C19 118.7(7) . . ?
O7 C22 C19 116.6(9) . . ?
O7 C22 O6 124.7(10) . . ?
C1 N1 N2 101.2(6) . . ?
C1 N1 Zn2 140.1(5) . 6_665 ?
N2 N1 Zn2 118.7(4) . 6_665 ?
C3 N2 N1 112.4(5) . . ?
C3 N2 Zn1 129.6(4) . 5_675 ?
N1 N2 Zn1 117.4(5) . 5_675 ?
C5 N3 C4 127.6(7) . . ?
C15 N4 N5 108.2(6) . . ?
C15 N4 Zn2 135.9(5) . . ?
N5 N4 Zn2 115.8(5) . . ?
C13 N5 N4 100.2(6) . . ?
C13 N5 Zn1 140.8(5) . 3_565 ?
N4 N5 Zn1 118.8(4) . 3_565 ?
C11 O2 Zn1 113.1(5) . . ?
C12 O4 Zn2 106.0(5) . . ?
C22 O6 Zn1 128.5(6) . 6 ?
C22 O7 Zn2 137.0(6) . 4_456 ?
N5 Zn1 N2 104.6(3) 2_664 5_675 ?
O2 Zn1 N2 102.1(2) . 5_675 ?
O2 Zn1 N5 124.3(2) . 2_664 ?
O6 Zn1 N2 105.5(3) 6 5_675 ?
O6 Zn1 N5 107.3(3) 6 2_664 ?
O6 Zn1 O2 111.2(2) 6 . ?
N1 Zn2 N4 105.0(3) 6_655 . ?
N1 Zn2 O4 127.0(2) 6_655 . ?
N1 Zn2 O7 103.3(2) 6_655 4_566 ?
O4 Zn2 N4 112.2(3) . . ?
O4 Zn2 O7 102.9(2) . 4_566 ?
O7 Zn2 N4 103.9(3) 4_566 . ?

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
C1 C2 C3 N2 3.6(11) . . . . ?
C1 C2 C4 N3 175.4(10) . . . . ?
C1 C2 C4 O1 0.9(18) . . . . ?
C1 N1 N2 C3 -3.6(9) . . . . ?
C1 N1 N2 Zn1 -176.2(6) . . . 5_675 ?
C2 C1 N1 N2 6.2(10) . . . . ?
C2 C1 N1 Zn2 -172.0(7) . . . 6_665 ?
C2 C3 N2 N1 -0.2(11) . . . . ?
C2 C3 N2 Zn1 171.3(7) . . . 5_675 ?
C2 C4 N3 C5 173.5(10) . . . . ?
C3 C2 C4 N3 -5.4(18) . . . . ?
C3 C2 C4 O1 -179.9(11) . . . . ?
C4 C2 C3 N2 -175.7(12) . . . . ?
C5 C6 C7 C8 -1.5(15) . . . . ?
C5 C6 C7 C11 -177.1(8) . . . . ?
C6 C5 C10 C9 -2.9(14) . . . . ?
C6 C5 N3 C4 165.8(9) . . . . ?
C6 C7 C8 C9 -1.2(14) . . . . ?
C6 C7 C11 O2 2.9(14) . . . . ?
C6 C7 C11 O3 -175.6(9) . . . . ?
C7 C8 C9 C10 1.6(13) . . . . ?
C7 C8 C9 C12 179.2(8) . . . . ?
C7 C11 O2 Zn1 169.1(6) . . . . ?
C8 C7 C11 O2 -172.8(8) . . . . ?
C8 C7 C11 O3 8.7(14) . . . . ?
C8 C9 C10 C5 0.6(15) . . . . ?
C8 C9 C12 O4 176.3(7) . . . . ?
C8 C9 C12 O5 7.5(15) . . . . ?
C9 C12 O4 Zn2 -179.3(6) . . . . ?
C10 C5 C6 C7 3.5(14) . . . . ?
C10 C5 N3 C4 -22.9(17) . . . . ?
C10 C9 C12 O4 -6.2(12) . . . . ?
C10 C9 C12 O5 -175.1(10) . . . . ?
C11 C7 C8 C9 174.5(8) . . . . ?
C12 C9 C10 C5 -176.8(9) . . . . ?
C13 C14 C15 N4 1.6(12) . . . . ?
C13 C14 C16 C17 -4.8(18) . . . . ?
C13 C14 C16 C21 179.5(11) . . . . ?
C14 C13 N5 N4 -0.7(10) . . . . ?
C14 C13 N5 Zn1 -174.4(7) . . . 3_565 ?
C14 C15 N4 N5 -2.1(11) . . . . ?
C14 C15 N4 Zn2 178.0(7) . . . . ?
C14 C16 C17 C18 -178.6(10) . . . . ?
C14 C16 C21 C20 175.6(10) . . . . ?
C15 C14 C16 C17 172.3(10) . . . . ?
C15 C14 C16 C21 -3.4(17) . . . . ?
C15 N4 N5 C13 1.6(9) . . . . ?
C15 N4 N5 Zn1 177.1(6) . . . 3_565 ?
C16 C14 C15 N4 -176.0(9) . . . . ?
C16 C17 C18 C19 4.6(18) . . . . ?
C17 C16 C21 C20 -0.6(16) . . . . ?
C17 C18 C19 C20 -3.3(16) . . . . ?
C17 C18 C19 C22 175.8(9) . . . . ?
C18 C19 C20 C21 0.4(16) . . . . ?
C18 C19 C22 O6 -177.5(9) . . . . ?
C18 C19 C22 O7 2.3(14) . . . . ?
C19 C20 C21 C16 1.6(18) . . . . ?
C19 C22 O6 Zn1 174.5(6) . . . 6 ?
C19 C22 O7 Zn2 -173.3(6) . . . 4_456 ?
C20 C19 C22 O6 1.6(13) . . . . ?
C20 C19 C22 O7 -178.6(9) . . . . ?
C21 C16 C17 C18 -2.4(16) . . . . ?
C22 C19 C20 C21 -178.8(10) . . . . ?
N1 C1 C2 C3 -6.3(11) . . . . ?
N1 C1 C2 C4 173.1(10) . . . . ?
N3 C5 C6 C7 176.0(9) . . . . ?
N3 C5 C10 C9 -174.8(9) . . . . ?
N5 C13 C14 C15 -0.5(12) . . . . ?
N5 C13 C14 C16 177.0(9) . . . . ?
O1 C4 N3 C5 -11.9(17) . . . . ?
O3 C11 O2 Zn1 -12.4(12) . . . . ?
O5 C12 O4 Zn2 -9.7(10) . . . . ?
O6 C22 O7 Zn2 6.5(15) . . . 4_456 ?
O7 C22 O6 Zn1 -5.3(13) . . . 6 ?
Zn2 N1 N2 C3 175.1(6) 6_665 . . . ?
Zn2 N1 N2 Zn1 2.5(7) 6_665 . . 5_675 ?
Zn2 N4 N5 C13 -178.4(5) . . . . ?
Zn2 N4 N5 Zn1 -2.9(7) . . . 3_565 ?

_shelx_SHELXL_version_number     2014/7

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.49(5)
2 0.51(5)

