# Electronic Supplementary Material (ESI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 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 2025864'
loop_
_audit_author_name
_audit_author_address
'Dan Wu'
;Northwest University
China
;
_audit_update_record             
;
2020-08-28 deposited with the CCDC.	2020-10-19 downloaded from the CCDC.
;
_audit_creation_date             2018-11-10
_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         '0.13(C224 H128 Cd24 N16 O128)'
_chemical_formula_sum            'C28 H16 Cd3 N2 O16'
_chemical_formula_weight         973.63
_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 0.0033 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'
Cd Cd -0.8075 1.2024 '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'

_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           43
_space_group_name_H-M_alt        'F d d 2'
_space_group_name_Hall           'F 2 -2d'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'-x+1/4, y+1/4, z+1/4'
'x+3/4, -y+3/4, z+1/4'
'x, y+1/2, z+1/2'
'-x, -y+1/2, z+1/2'
'-x+1/4, y+3/4, z+3/4'
'x+3/4, -y+5/4, z+3/4'
'x+1/2, y, z+1/2'
'-x+1/2, -y, z+1/2'
'-x+3/4, y+1/4, z+3/4'
'x+5/4, -y+3/4, z+3/4'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z'
'-x+3/4, y+3/4, z+1/4'
'x+5/4, -y+5/4, z+1/4'

_cell_length_a                   31.377(8)
_cell_length_b                   25.008(6)
_cell_length_c                   10.241(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     8036(3)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9117
_cell_measurement_temperature    298.15
_cell_measurement_theta_max      25.433
_cell_measurement_theta_min      2.245
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.636
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.5988
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1284 before and 0.0734 after correction. The Ratio of minimum to maximum transmission is 0.8035. The λ/2 correction factor is Not present.'
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.610
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3760
_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  0.0536
_diffrn_reflns_av_unetI/netI     0.0184
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       37
_diffrn_reflns_limit_h_min       -37
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            62896
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.446
_diffrn_reflns_theta_min         2.900
_diffrn_ambient_temperature      298.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_special_details          ?
_reflns_Friedel_coverage         0.887
_reflns_Friedel_fraction_full    0.998
_reflns_Friedel_fraction_max     0.997
_reflns_number_gt                3648
_reflns_number_total             3703
_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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_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    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.524
_refine_diff_density_min         -0.423
_refine_diff_density_rms         0.105
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.21(4)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.098
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     233
_refine_ls_number_reflns         3703
_refine_ls_number_restraints     18
_refine_ls_R_factor_all          0.0247
_refine_ls_R_factor_gt           0.0243
_refine_ls_restrained_S_all      1.100
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0475P)²+27.4625P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0720
_refine_ls_wR_factor_ref         0.0723
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.79(5)
 0.21(5)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H,H) groups
3. Restrained distances
 O8-Cd2 \\sim Cd2-O8A
 with sigma of 0.02
4. Uiso/Uaniso restraints and constraints
Uanis(O8A) \\sim Ueq, Uanis(O8) \\sim Ueq: with sigma of 0.005 and sigma for
terminal atoms of 0.01
5. Rigid body (RIGU) restrains
 Cd2, O8, O8A
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
6. Others
 Sof(O8A)=Sof(H8AA)=Sof(H8AB)=1-FVAR(1)
 Sof(O8)=Sof(H8A)=Sof(H8B)=FVAR(1)
7.a Riding coordinates:
 O8(H8A,H8B), O8A(H8AA,H8AB)
7.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C4(H4), C5(H5), C9(H9), C11(H11), C13(H13)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_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
Cd1 Cd 0.77230(2) 0.64323(2) -0.45879(3) 0.02424(13) Uani 1 1 d . . . . .
Cd2 Cd 0.750000 0.750000 -0.22798(7) 0.03329(17) Uani 1 2 d DS TU P . .
O2 O 0.77145(16) 0.6663(2) -0.1747(6) 0.0465(13) Uani 1 1 d . . . . .
O4 O 0.7321(2) 0.5840(3) 0.4047(5) 0.0482(14) Uani 1 1 d . . . . .
O6 O 0.56517(13) 0.53203(16) 0.2919(6) 0.0401(11) Uani 1 1 d . . . . .
O3 O 0.7705(2) 0.6477(3) 0.3186(7) 0.071(2) Uani 1 1 d . . . . .
O7 O 0.53280(15) 0.45669(18) 0.3467(5) 0.0376(11) Uani 1 1 d . . . . .
O8 O 0.6897(8) 0.7226(10) -0.107(3) 0.117(7) Uani 0.67(5) 1 d D U . A 1
H8A H 0.687563 0.721632 -0.023825 0.175 Uiso 0.67(5) 1 d R . . A 1
H8B H 0.665753 0.711332 -0.133965 0.175 Uiso 0.67(5) 1 d R . . A 1
O1 O 0.7438(2) 0.5997(2) -0.2897(5) 0.0444(13) Uani 1 1 d . . . . .
O5 O 0.68989(16) 0.46650(16) 0.0182(6) 0.0437(12) Uani 1 1 d . . . . .
C1 C 0.6594(2) 0.4471(2) 0.0984(6) 0.0293(12) Uani 1 1 d . . . . .
C2 C 0.6277(2) 0.4766(2) 0.1528(7) 0.0326(14) Uani 1 1 d . . . . .
H2 H 0.626873 0.513418 0.140995 0.039 Uiso 1 1 calc R . . . .
C3 C 0.59665(18) 0.4512(2) 0.2261(6) 0.0279(12) Uani 1 1 d . . . . .
C4 C 0.5996(2) 0.3957(2) 0.2428(8) 0.0372(16) Uani 1 1 d . . . . .
H4 H 0.579701 0.377172 0.292912 0.045 Uiso 1 1 calc R . . . .
C5 C 0.6329(2) 0.3692(3) 0.1824(8) 0.0433(18) Uani 1 1 d . . . . .
H5 H 0.634737 0.332309 0.191312 0.052 Uiso 1 1 calc R . . . .
N1 N 0.66246(17) 0.39445(19) 0.1118(6) 0.0320(12) Uani 1 1 d . . . . .
C7 C 0.56139(16) 0.4826(2) 0.2915(7) 0.0253(11) Uani 1 1 d . . . . .
C8 C 0.70784(19) 0.5175(2) 0.0397(7) 0.0310(12) Uani 1 1 d . . . . .
C9 C 0.7193(2) 0.5443(3) -0.0736(6) 0.0326(14) Uani 1 1 d . . . . .
H9 H 0.713317 0.530052 -0.155460 0.039 Uiso 1 1 calc R . . . .
C10 C 0.7404(2) 0.5941(3) -0.0606(7) 0.0298(13) Uani 1 1 d . . . . .
C11 C 0.7479(2) 0.6147(3) 0.0622(7) 0.0343(14) Uani 1 1 d . . . . .
H11 H 0.761111 0.647776 0.070599 0.041 Uiso 1 1 calc R . . . .
C12 C 0.7360(2) 0.5869(3) 0.1728(6) 0.0325(15) Uani 1 1 d . . . . .
C13 C 0.7157(2) 0.5377(3) 0.1610(6) 0.0342(15) Uani 1 1 d . . . . .
H13 H 0.707502 0.518752 0.235012 0.041 Uiso 1 1 calc R . . . .
C14 C 0.7461(2) 0.6072(3) 0.3079(7) 0.0385(15) Uani 1 1 d . . . . .
C15 C 0.7522(2) 0.6223(3) -0.1835(7) 0.0349(15) Uani 1 1 d . . . . .
O8A O 0.6794(7) 0.7385(11) -0.155(3) 0.052(9) Uani 0.33(5) 1 d D U . A 2
H8AA H 0.670981 0.737028 -0.076208 0.079 Uiso 0.33(5) 1 d R . . A 2
H8AB H 0.656891 0.734688 -0.200078 0.079 Uiso 0.33(5) 1 d R . . A 2


_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
Cd1 O4 2.396(6) 1_554 ?
Cd1 O6 2.303(4) 16_454 ?
Cd1 O3 2.283(7) 1_554 ?
Cd1 O7 2.415(5) 3_654 ?
Cd1 O1 2.231(5) . ?
Cd1 N1 2.367(5) 10_664 ?
Cd1 C14 2.683(7) 1_554 ?
Cd2 O2 2.265(5) . ?
Cd2 O2 2.265(5) 14_665 ?
Cd2 O7 2.336(5) 3_654 ?
Cd2 O7 2.336(5) 16_454 ?
Cd2 O8 2.366(16) . ?
Cd2 O8 2.366(16) 14_665 ?
Cd2 O8A 2.355(15) 14_665 ?
Cd2 O8A 2.355(15) . ?
O2 C15 1.259(9) . ?
O4 C14 1.229(10) . ?
O6 C7 1.241(7) . ?
O3 C14 1.277(10) . ?
O7 C7 1.244(8) . ?
O1 C15 1.253(9) . ?
O5 C1 1.351(7) . ?
O5 C8 1.413(7) . ?
C1 C2 1.358(9) . ?
C1 N1 1.327(8) . ?
C2 C3 1.384(9) . ?
C3 C4 1.402(8) . ?
C3 C7 1.513(8) . ?
C4 C5 1.383(9) . ?
C5 N1 1.335(9) . ?
C8 C9 1.387(10) . ?
C8 C13 1.363(10) . ?
C9 C10 1.416(10) . ?
C10 C11 1.379(10) . ?
C10 C15 1.489(9) . ?
C11 C12 1.381(9) . ?
C12 C13 1.390(10) . ?
C12 C14 1.508(9) . ?

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 Cd1 O7 99.63(19) 1_554 3_654 ?
O4 Cd1 C14 27.3(2) 1_554 1_554 ?
O6 Cd1 O4 144.2(2) 16_454 1_554 ?
O6 Cd1 O7 83.34(16) 16_454 3_654 ?
O6 Cd1 N1 79.45(16) 16_454 10_664 ?
O6 Cd1 C14 117.1(2) 16_454 1_554 ?
O3 Cd1 O4 55.6(2) 1_554 1_554 ?
O3 Cd1 O6 88.7(2) 1_554 16_454 ?
O3 Cd1 O7 100.7(2) 1_554 3_654 ?
O3 Cd1 N1 110.3(3) 1_554 10_664 ?
O3 Cd1 C14 28.4(2) 1_554 1_554 ?
O7 Cd1 C14 102.19(19) 3_654 1_554 ?
O1 Cd1 O4 86.6(2) . 1_554 ?
O1 Cd1 O6 128.8(2) . 16_454 ?
O1 Cd1 O3 142.1(2) . 1_554 ?
O1 Cd1 O7 81.4(2) . 3_654 ?
O1 Cd1 N1 85.1(2) . 10_664 ?
O1 Cd1 C14 113.8(2) . 1_554 ?
N1 Cd1 O4 112.8(2) 10_664 1_554 ?
N1 Cd1 O7 144.00(18) 10_664 3_654 ?
N1 Cd1 C14 113.8(2) 10_664 1_554 ?
O2 Cd2 O2 152.1(3) . 14_665 ?
O2 Cd2 O7 83.55(18) . 3_654 ?
O2 Cd2 O7 118.87(19) . 16_454 ?
O2 Cd2 O7 118.87(19) 14_665 3_654 ?
O2 Cd2 O7 83.56(18) 14_665 16_454 ?
O2 Cd2 O8 81.0(8) 14_665 14_665 ?
O2 Cd2 O8 84.4(6) . 14_665 ?
O2 Cd2 O8 84.4(6) 14_665 . ?
O2 Cd2 O8 81.0(8) . . ?
O2 Cd2 O8A 95.2(8) . . ?
O2 Cd2 O8A 95.2(8) 14_665 14_665 ?
O2 Cd2 O8A 75.9(6) 14_665 . ?
O2 Cd2 O8A 75.9(6) . 14_665 ?
O7 Cd2 O7 79.5(3) 3_654 16_454 ?
O7 Cd2 O8 153.0(9) 16_454 . ?
O7 Cd2 O8 85.3(7) 3_654 . ?
O7 Cd2 O8 153.0(9) 3_654 14_665 ?
O7 Cd2 O8 85.3(7) 16_454 14_665 ?
O7 Cd2 O8A 135.7(10) 3_654 14_665 ?
O7 Cd2 O8A 76.9(6) 3_654 . ?
O7 Cd2 O8A 76.9(6) 16_454 14_665 ?
O7 Cd2 O8A 135.7(10) 16_454 . ?
O8 Cd2 O8 116.6(15) 14_665 . ?
O8A Cd2 O8A 143.0(16) 14_665 . ?
C15 O2 Cd2 130.4(5) . . ?
C14 O4 Cd1 89.5(5) . 1_556 ?
C7 O6 Cd1 138.8(4) . 8_455 ?
C14 O3 Cd1 93.5(5) . 1_556 ?
Cd2 O7 Cd1 99.81(17) 7_645 7_645 ?
C7 O7 Cd1 138.8(5) . 7_645 ?
C7 O7 Cd2 115.2(4) . 7_645 ?
C15 O1 Cd1 111.8(4) . . ?
C1 O5 C8 120.8(5) . . ?
O5 C1 C2 125.0(5) . . ?
N1 C1 O5 111.6(5) . . ?
N1 C1 C2 123.3(6) . . ?
C1 C2 C3 119.3(5) . . ?
C2 C3 C4 118.3(6) . . ?
C2 C3 C7 121.1(5) . . ?
C4 C3 C7 120.5(5) . . ?
C5 C4 C3 117.9(6) . . ?
N1 C5 C4 122.9(6) . . ?
C1 N1 Cd1 115.2(4) . 10_665 ?
C1 N1 C5 118.3(5) . . ?
C5 N1 Cd1 125.4(4) . 10_665 ?
O6 C7 O7 125.9(6) . . ?
O6 C7 C3 116.7(5) . . ?
O7 C7 C3 117.2(5) . . ?
C9 C8 O5 114.2(6) . . ?
C13 C8 O5 123.2(6) . . ?
C13 C8 C9 122.5(6) . . ?
C8 C9 C10 117.8(6) . . ?
C9 C10 C15 116.9(6) . . ?
C11 C10 C9 119.6(6) . . ?
C11 C10 C15 123.5(6) . . ?
C10 C11 C12 120.9(6) . . ?
C11 C12 C13 119.9(6) . . ?
C11 C12 C14 121.8(6) . . ?
C13 C12 C14 118.3(6) . . ?
C8 C13 C12 119.3(6) . . ?
O4 C14 Cd1 63.2(4) . 1_556 ?
O4 C14 O3 121.3(7) . . ?
O4 C14 C12 120.4(7) . . ?
O3 C14 Cd1 58.1(4) . 1_556 ?
O3 C14 C12 118.2(7) . . ?
C12 C14 Cd1 174.3(5) . 1_556 ?
O2 C15 C10 118.2(6) . . ?
O1 C15 O2 123.8(6) . . ?
O1 C15 C10 118.0(6) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cd1 O4 C14 O3 -2.7(8) 1_556 . . . ?
Cd1 O4 C14 C12 175.0(6) 1_556 . . . ?
Cd1 O6 C7 O7 -34.9(12) 8_455 . . . ?
Cd1 O6 C7 C3 149.9(5) 8_455 . . . ?
Cd1 O3 C14 O4 2.8(9) 1_556 . . . ?
Cd1 O3 C14 C12 -174.9(6) 1_556 . . . ?
Cd1 O7 C7 O6 121.9(7) 7_645 . . . ?
Cd1 O7 C7 C3 -62.9(8) 7_645 . . . ?
Cd1 O1 C15 O2 5.2(9) . . . . ?
Cd1 O1 C15 C10 -171.9(5) . . . . ?
Cd2 O2 C15 O1 70.0(10) . . . . ?
Cd2 O2 C15 C10 -112.9(6) . . . . ?
Cd2 O7 C7 O6 -23.4(9) 7_645 . . . ?
Cd2 O7 C7 C3 151.7(4) 7_645 . . . ?
O5 C1 C2 C3 175.4(6) . . . . ?
O5 C1 N1 Cd1 15.3(7) . . . 10_665 ?
O5 C1 N1 C5 -176.1(7) . . . . ?
O5 C8 C9 C10 -175.4(6) . . . . ?
O5 C8 C13 C12 175.8(6) . . . . ?
C1 O5 C8 C9 -146.9(6) . . . . ?
C1 O5 C8 C13 36.8(10) . . . . ?
C1 C2 C3 C4 0.9(10) . . . . ?
C1 C2 C3 C7 178.4(6) . . . . ?
C2 C1 N1 Cd1 -168.7(5) . . . 10_665 ?
C2 C1 N1 C5 -0.1(11) . . . . ?
C2 C3 C4 C5 -1.4(11) . . . . ?
C2 C3 C7 O6 -10.0(9) . . . . ?
C2 C3 C7 O7 174.4(6) . . . . ?
C3 C4 C5 N1 1.3(13) . . . . ?
C4 C3 C7 O6 167.4(7) . . . . ?
C4 C3 C7 O7 -8.2(9) . . . . ?
C4 C5 N1 Cd1 166.8(6) . . . 10_665 ?
C4 C5 N1 C1 -0.6(12) . . . . ?
N1 C1 C2 C3 -0.1(11) . . . . ?
C7 C3 C4 C5 -179.0(7) . . . . ?
C8 O5 C1 C2 37.9(10) . . . . ?
C8 O5 C1 N1 -146.2(6) . . . . ?
C8 C9 C10 C11 -1.6(10) . . . . ?
C8 C9 C10 C15 -179.6(6) . . . . ?
C9 C8 C13 C12 -0.1(10) . . . . ?
C9 C10 C11 C12 1.6(10) . . . . ?
C9 C10 C15 O2 -179.2(6) . . . . ?
C9 C10 C15 O1 -2.0(10) . . . . ?
C10 C11 C12 C13 -0.8(11) . . . . ?
C10 C11 C12 C14 176.4(7) . . . . ?
C11 C10 C15 O2 2.9(11) . . . . ?
C11 C10 C15 O1 -179.9(7) . . . . ?
C11 C12 C13 C8 0.1(11) . . . . ?
C11 C12 C14 O4 174.1(8) . . . . ?
C11 C12 C14 O3 -8.2(11) . . . . ?
C13 C8 C9 C10 0.9(10) . . . . ?
C13 C12 C14 O4 -8.7(10) . . . . ?
C13 C12 C14 O3 169.1(7) . . . . ?
C14 C12 C13 C8 -177.2(6) . . . . ?
C15 C10 C11 C12 179.5(7) . . . . ?

_platon_squeeze_details          ?
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 0.004 0.998 -0.206 2687 1726 ' '

_platon_squeeze_void_probe_radius 1.20
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.79(5)
2 0.21(5)

####################################################################### 
# 
# 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 2025865'
loop_
_audit_author_name
_audit_author_address
'Dan Wu'
;Northwest University
China
;
_audit_update_record             
;
2020-08-28 deposited with the CCDC.	2020-10-19 downloaded from the CCDC.
;
_audit_creation_date             2019-03-06
_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         'C14 H9 N O9 Zn2, 2(C4 H9 N O)'
_chemical_formula_sum            'C22 H27 N3 O11 Zn2'
_chemical_formula_weight         640.20
_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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.5578(4)
_cell_length_b                   11.4588(4)
_cell_length_c                   11.8208(4)
_cell_angle_alpha                110.7830(10)
_cell_angle_beta                 98.5230(10)
_cell_angle_gamma                104.7920(10)
_cell_volume                     1246.79(8)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9913
_cell_measurement_temperature    159.27
_cell_measurement_theta_max      25.351
_cell_measurement_theta_min      2.417
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.990
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.5843
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1364 before and 0.0622 after correction. The Ratio of minimum to maximum transmission is 0.7841. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.705
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             656
_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  0.0433
_diffrn_reflns_av_unetI/netI     0.0299
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            26018
_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         25.351
_diffrn_reflns_theta_min         2.854
_diffrn_ambient_temperature      159.27
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_special_details          ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4068
_reflns_number_total             4557
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_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    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.770
_refine_diff_density_min         -0.510
_refine_diff_density_rms         0.071
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     378
_refine_ls_number_reflns         4557
_refine_ls_number_restraints     64
_refine_ls_R_factor_all          0.0355
_refine_ls_R_factor_gt           0.0300
_refine_ls_restrained_S_all      1.063
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0170P)²+2.4081P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0669
_refine_ls_wR_factor_ref         0.0707
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups, All O(H,H) groups
2. Restrained distances
 C20-C19A
 2.4 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(O11A) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
4. Rigid body (RIGU) restrains
 O11, O11A, N3, C19, C19A, C20, C21, C22, C22A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Sof(O11A)=Sof(C19A)=Sof(C22A)=Sof(H22D)=Sof(H22E)=Sof(H22F)=1-FVAR(1)
 Sof(O11)=Sof(C19)=Sof(C22)=Sof(H22A)=Sof(H22B)=Sof(H22C)=FVAR(1)
6.a Riding coordinates:
 O12(H12), O13(H13A,H13B)
6.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C6(H6), C9(H9), C12(H12A), C13(H13), C14(H14)
6.c Idealised Me refined as rotating group:
 C16(H16A,H16B,H16C), C17(H17A,H17B,H17C), C18(H18A,H18B,H18C), C20(H20A,H20B,
 H20C), C21(H21A,H21B,H21C), C22(H22A,H22B,H22C), C22A(H22D,H22E,H22F)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_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 0.62960(3) 0.96387(3) 0.04713(3) 0.01483(9) Uani 1 1 d . . . . .
Zn2 Zn 1.36373(3) 0.74916(3) 0.79700(3) 0.01690(9) Uani 1 1 d . . . . .
O2 O 0.6531(2) 0.81300(19) 0.09069(17) 0.0246(4) Uani 1 1 d . . . . .
O3 O 0.7270(2) 0.9115(2) 0.30080(18) 0.0308(5) Uani 1 1 d . . . . .
O4 O 0.73364(18) 0.51298(17) 0.40250(15) 0.0173(4) Uani 1 1 d . . . . .
O5 O 1.18086(17) 0.73214(18) 0.71645(17) 0.0206(4) Uani 1 1 d . . . . .
O7 O 1.16585(17) 0.91611(18) 0.86023(17) 0.0203(4) Uani 1 1 d . . . . .
O8 O 0.68606(18) 0.89131(19) 0.88422(17) 0.0216(4) Uani 1 1 d . . . . .
O9 O 0.51604(18) 0.72810(19) 0.72546(18) 0.0236(4) Uani 1 1 d . . . . .
O12 O 1.41797(17) 0.87676(17) 0.97114(16) 0.0151(4) Uani 1 1 d . . . . .
H12 H 1.384220 0.843739 1.014495 0.023 Uiso 1 1 d R . . . .
O13 O 0.58364(19) 1.04767(19) 0.23553(17) 0.0228(4) Uani 1 1 d . . . . .
H13A H 0.503772 1.018762 0.238797 0.034 Uiso 1 1 d R . . . .
H13B H 0.638522 1.051422 0.301187 0.034 Uiso 1 1 d R . . . .
N1 N 0.6807(2) 0.4371(2) 0.1942(2) 0.0192(5) Uani 1 1 d . . . . .
C1 C 0.6945(3) 0.8153(3) 0.1973(3) 0.0219(6) Uani 1 1 d . . . . .
C2 C 0.6985(3) 0.6836(3) 0.1965(3) 0.0219(6) Uani 1 1 d . . . . .
C3 C 0.7256(3) 0.6688(3) 0.3082(2) 0.0199(6) Uani 1 1 d . . . . .
H3 H 0.750543 0.742491 0.386787 0.024 Uiso 1 1 calc R . . . .
C4 C 0.7154(2) 0.5440(3) 0.3019(2) 0.0166(5) Uani 1 1 d . . . . .
C5 C 0.7818(3) 0.6157(2) 0.5237(2) 0.0152(5) Uani 1 1 d . . . . .
C6 C 0.9193(3) 0.6631(3) 0.5801(2) 0.0171(5) Uani 1 1 d . . . . .
H6 H 0.980000 0.630799 0.535992 0.021 Uiso 1 1 calc R . . . .
C7 C 0.9677(2) 0.7590(3) 0.7031(2) 0.0157(5) Uani 1 1 d . . . . .
C8 C 1.1173(2) 0.8085(3) 0.7663(2) 0.0162(5) Uani 1 1 d . . . . .
C9 C 0.8775(2) 0.8042(3) 0.7674(2) 0.0155(5) Uani 1 1 d . . . . .
H9 H 0.910771 0.870712 0.850721 0.019 Uiso 1 1 calc R . . . .
C10 C 0.7390(2) 0.7523(2) 0.7100(2) 0.0149(5) Uani 1 1 d . . . . .
C11 C 0.6400(3) 0.7949(3) 0.7803(2) 0.0168(5) Uani 1 1 d . . . . .
C12 C 0.6904(2) 0.6564(2) 0.5864(2) 0.0163(5) Uani 1 1 d . . . . .
H12A H 0.595842 0.619912 0.546402 0.020 Uiso 1 1 calc R . . . .
C13 C 0.6601(3) 0.4539(3) 0.0871(3) 0.0265(6) Uani 1 1 d . . . . .
H13 H 0.638711 0.379043 0.009977 0.032 Uiso 1 1 calc R . . . .
C14 C 0.6686(3) 0.5740(3) 0.0836(3) 0.0275(7) Uani 1 1 d . . . . .
H14 H 0.654499 0.582286 0.005931 0.033 Uiso 1 1 calc R . . . .
O10 O 0.3264(2) 0.8647(2) 0.1771(2) 0.0413(6) Uani 1 1 d . . . . .
N2 N 0.2061(4) 0.9332(4) 0.3108(4) 0.0674(11) Uani 1 1 d . . . . .
C15 C 0.2147(5) 0.8702(4) 0.1988(4) 0.0570(11) Uani 1 1 d . . . . .
C16 C 0.3366(5) 1.0054(4) 0.4114(4) 0.0561(11) Uani 1 1 d . . . . .
H16A H 0.396540 0.951898 0.398472 0.084 Uiso 1 1 calc GR . . . .
H16B H 0.318089 1.021552 0.493459 0.084 Uiso 1 1 calc GR . . . .
H16C H 0.380733 1.090157 0.408335 0.084 Uiso 1 1 calc GR . . . .
C17 C 0.0799(5) 0.9449(5) 0.3466(6) 0.0852(18) Uani 1 1 d . . . . .
H17A H 0.088876 1.038662 0.386667 0.128 Uiso 1 1 calc GR . . . .
H17B H 0.064077 0.903725 0.405361 0.128 Uiso 1 1 calc GR . . . .
H17C H 0.003069 0.900149 0.271434 0.128 Uiso 1 1 calc GR . . . .
C18 C 0.0836(5) 0.8028(5) 0.0937(5) 0.0804(16) Uani 1 1 d . . . . .
H18A H 0.047482 0.870012 0.082848 0.121 Uiso 1 1 calc GR . . . .
H18B H 0.016936 0.742889 0.115061 0.121 Uiso 1 1 calc GR . . . .
H18C H 0.102121 0.752187 0.015438 0.121 Uiso 1 1 calc GR . . . .
O11 O 0.8262(6) 0.4811(7) -0.1132(5) 0.067(2) Uani 0.574(12) 1 d . U P A 1
O11A O 0.9551(9) 0.3720(11) -0.3351(12) 0.078(4) Uani 0.426(12) 1 d . U P A 2
N3 N 0.7384(3) 0.3713(4) -0.3256(3) 0.0557(9) Uani 1 1 d . U . . .
C19 C 0.8367(8) 0.4328(8) -0.2207(8) 0.0432(19) Uani 0.574(12) 1 d . U P A 1
C19A C 0.8750(13) 0.4121(11) -0.2744(13) 0.056(3) Uani 0.426(12) 1 d D U P A 2
C20 C 0.7284(6) 0.3004(5) -0.4568(4) 0.0793(16) Uani 1 1 d D U . . .
H20A H 0.748830 0.218704 -0.469099 0.119 Uiso 1 1 calc GR . . . .
H20B H 0.793407 0.355967 -0.483547 0.119 Uiso 1 1 calc GR . . . .
H20C H 0.636086 0.278526 -0.506757 0.119 Uiso 1 1 calc GR . . . .
C21 C 0.6132(5) 0.3761(6) -0.2919(5) 0.0866(18) Uani 1 1 d . U . . .
H21A H 0.618537 0.468654 -0.250047 0.130 Uiso 1 1 calc GR . . . .
H21B H 0.598771 0.332246 -0.234948 0.130 Uiso 1 1 calc GR . . . .
H21C H 0.537239 0.330838 -0.367751 0.130 Uiso 1 1 calc GR . . . .
C22 C 0.9803(8) 0.4421(10) -0.2403(12) 0.059(3) Uani 0.574(12) 1 d . U P A 1
H22A H 1.005516 0.502429 -0.280991 0.089 Uiso 0.574(12) 1 calc GR . P A 1
H22B H 0.980037 0.354068 -0.293465 0.089 Uiso 0.574(12) 1 calc GR . P A 1
H22C H 1.046100 0.475635 -0.158843 0.089 Uiso 0.574(12) 1 calc GR . P A 1
C22A C 0.914(2) 0.5084(17) -0.1420(14) 0.111(7) Uani 0.426(12) 1 d . U P A 2
H22D H 0.854527 0.562109 -0.130646 0.166 Uiso 0.426(12) 1 calc GR . P A 2
H22E H 1.008600 0.566146 -0.120082 0.166 Uiso 0.426(12) 1 calc GR . P A 2
H22F H 0.906066 0.460877 -0.087530 0.166 Uiso 0.426(12) 1 calc GR . P A 2


_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 3.1236(4) 2_776 ?
Zn1 O2 2.0318(19) . ?
Zn1 O7 2.1138(17) 2_776 ?
Zn1 O8 2.0524(18) 1_554 ?
Zn1 O12 2.1037(17) 1_454 ?
Zn1 O12 2.0856(18) 2_776 ?
Zn1 O13 2.2710(19) . ?
Zn2 O5 1.9502(18) . ?
Zn2 O9 1.9533(18) 1_655 ?
Zn2 O12 1.9468(17) . ?
Zn2 O13 2.4320(19) 2_776 ?
Zn2 N1 2.109(2) 2_766 ?
O2 C1 1.259(3) . ?
O3 C1 1.247(3) . ?
O4 C4 1.358(3) . ?
O4 C5 1.407(3) . ?
O5 C8 1.270(3) . ?
O7 C8 1.246(3) . ?
O8 C11 1.246(3) . ?
O9 C11 1.266(3) . ?
N1 C4 1.335(3) . ?
N1 C13 1.342(4) . ?
C1 C2 1.518(4) . ?
C2 C3 1.388(4) . ?
C2 C14 1.393(4) . ?
C3 C4 1.380(4) . ?
C5 C6 1.379(4) . ?
C5 C12 1.376(4) . ?
C6 C7 1.393(4) . ?
C7 C8 1.506(3) . ?
C7 C9 1.393(4) . ?
C9 C10 1.388(3) . ?
C10 C11 1.501(3) . ?
C10 C12 1.399(3) . ?
C13 C14 1.372(4) . ?
O10 C15 1.255(5) . ?
N2 C15 1.293(6) . ?
N2 C16 1.494(6) . ?
N2 C17 1.481(5) . ?
C15 C18 1.523(6) . ?
O11 C19 1.228(10) . ?
O11A C19A 1.259(16) . ?
N3 C19 1.318(8) . ?
N3 C19A 1.364(12) . ?
N3 C20 1.446(5) . ?
N3 C21 1.445(5) . ?
C19 C22 1.550(9) . ?
C19A C22A 1.480(18) . ?

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
O2 Zn1 Zn2 134.39(5) . 2_776 ?
O2 Zn1 O7 92.61(8) . 2_776 ?
O2 Zn1 O8 91.30(8) . 1_554 ?
O2 Zn1 O12 95.10(7) . 1_454 ?
O2 Zn1 O12 168.34(7) . 2_776 ?
O2 Zn1 O13 87.06(7) . . ?
O7 Zn1 Zn2 71.67(5) 2_776 2_776 ?
O7 Zn1 O13 86.91(7) 2_776 . ?
O8 Zn1 Zn2 129.50(6) 1_554 2_776 ?
O8 Zn1 O7 89.12(7) 1_554 2_776 ?
O8 Zn1 O12 99.77(7) 1_554 2_776 ?
O8 Zn1 O12 97.98(7) 1_554 1_454 ?
O8 Zn1 O13 175.63(7) 1_554 . ?
O12 Zn1 Zn2 37.65(5) 2_776 2_776 ?
O12 Zn1 Zn2 97.70(5) 1_454 2_776 ?
O12 Zn1 O7 169.37(7) 1_454 2_776 ?
O12 Zn1 O7 91.22(7) 2_776 2_776 ?
O12 Zn1 O12 79.83(7) 2_776 1_454 ?
O12 Zn1 O13 86.20(7) 1_454 . ?
O12 Zn1 O13 82.15(7) 2_776 . ?
O13 Zn1 Zn2 50.63(5) . 2_776 ?
O5 Zn2 Zn1 81.80(5) . 2_776 ?
O5 Zn2 O9 129.95(8) . 1_655 ?
O5 Zn2 O13 80.99(7) . 2_776 ?
O5 Zn2 N1 98.44(8) . 2_766 ?
O9 Zn2 Zn1 118.06(6) 1_655 2_776 ?
O9 Zn2 O13 83.20(8) 1_655 2_776 ?
O9 Zn2 N1 92.71(9) 1_655 2_766 ?
O12 Zn2 Zn1 40.87(5) . 2_776 ?
O12 Zn2 O5 109.95(7) . . ?
O12 Zn2 O9 113.91(7) . 1_655 ?
O12 Zn2 O13 80.94(7) . 2_776 ?
O12 Zn2 N1 104.80(8) . 2_766 ?
O13 Zn2 Zn1 46.21(4) 2_776 2_776 ?
N1 Zn2 Zn1 139.74(6) 2_766 2_776 ?
N1 Zn2 O13 173.98(7) 2_766 2_776 ?
C1 O2 Zn1 128.42(18) . . ?
C4 O4 C5 118.9(2) . . ?
C8 O5 Zn2 123.61(16) . . ?
C8 O7 Zn1 130.15(16) . 2_776 ?
C11 O8 Zn1 138.39(17) . 1_556 ?
C11 O9 Zn2 125.39(17) . 1_455 ?
Zn1 O12 Zn1 100.17(7) 2_776 1_656 ?
Zn2 O12 Zn1 113.84(8) . 1_656 ?
Zn2 O12 Zn1 101.48(8) . 2_776 ?
Zn1 O13 Zn2 83.16(6) . 2_776 ?
C4 N1 Zn2 117.62(18) . 2_766 ?
C4 N1 C13 117.7(2) . . ?
C13 N1 Zn2 124.10(18) . 2_766 ?
O2 C1 C2 114.8(2) . . ?
O3 C1 O2 127.2(3) . . ?
O3 C1 C2 118.0(2) . . ?
C3 C2 C1 120.4(2) . . ?
C3 C2 C14 118.9(3) . . ?
C14 C2 C1 120.6(3) . . ?
C4 C3 C2 118.1(2) . . ?
O4 C4 C3 125.0(2) . . ?
N1 C4 O4 111.5(2) . . ?
N1 C4 C3 123.4(2) . . ?
C6 C5 O4 118.1(2) . . ?
C12 C5 O4 119.5(2) . . ?
C12 C5 C6 122.1(2) . . ?
C5 C6 C7 118.8(2) . . ?
C6 C7 C8 119.0(2) . . ?
C9 C7 C6 120.0(2) . . ?
C9 C7 C8 120.9(2) . . ?
O5 C8 C7 114.5(2) . . ?
O7 C8 O5 126.9(2) . . ?
O7 C8 C7 118.6(2) . . ?
C10 C9 C7 120.2(2) . . ?
C9 C10 C11 120.8(2) . . ?
C9 C10 C12 119.8(2) . . ?
C12 C10 C11 119.4(2) . . ?
O8 C11 O9 126.6(2) . . ?
O8 C11 C10 118.0(2) . . ?
O9 C11 C10 115.4(2) . . ?
C5 C12 C10 119.0(2) . . ?
N1 C13 C14 123.1(3) . . ?
C13 C14 C2 118.5(3) . . ?
C15 N2 C16 116.6(4) . . ?
C15 N2 C17 125.9(5) . . ?
C17 N2 C16 117.4(4) . . ?
O10 C15 N2 121.6(4) . . ?
O10 C15 C18 121.1(4) . . ?
N2 C15 C18 117.3(4) . . ?
C19 N3 C20 135.9(5) . . ?
C19 N3 C21 107.0(5) . . ?
C19A N3 C20 101.3(7) . . ?
C19A N3 C21 141.7(8) . . ?
C21 N3 C20 117.0(4) . . ?
O11 C19 N3 127.7(7) . . ?
O11 C19 C22 118.4(7) . . ?
N3 C19 C22 113.9(7) . . ?
O11A C19A N3 123.0(11) . . ?
O11A C19A C22A 125.6(13) . . ?
N3 C19A C22A 111.5(13) . . ?

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 O2 C1 O3 2.1(4) . . . . ?
Zn1 O2 C1 C2 179.38(17) . . . . ?
Zn1 O7 C8 O5 14.1(4) 2_776 . . . ?
Zn1 O7 C8 C7 -166.71(17) 2_776 . . . ?
Zn1 O8 C11 O9 25.8(5) 1_556 . . . ?
Zn1 O8 C11 C10 -155.0(2) 1_556 . . . ?
Zn2 O5 C8 O7 13.2(4) . . . . ?
Zn2 O5 C8 C7 -166.06(17) . . . . ?
Zn2 O9 C11 O8 -5.9(4) 1_455 . . . ?
Zn2 O9 C11 C10 174.92(17) 1_455 . . . ?
Zn2 N1 C4 O4 8.4(3) 2_766 . . . ?
Zn2 N1 C4 C3 -169.2(2) 2_766 . . . ?
Zn2 N1 C13 C14 169.1(2) 2_766 . . . ?
O2 C1 C2 C3 -171.9(3) . . . . ?
O2 C1 C2 C14 5.1(4) . . . . ?
O3 C1 C2 C3 5.7(4) . . . . ?
O3 C1 C2 C14 -177.4(3) . . . . ?
O4 C5 C6 C7 -176.1(2) . . . . ?
O4 C5 C12 C10 175.7(2) . . . . ?
N1 C13 C14 C2 -0.8(5) . . . . ?
C1 C2 C3 C4 174.0(2) . . . . ?
C1 C2 C14 C13 -173.6(3) . . . . ?
C2 C3 C4 O4 -177.4(2) . . . . ?
C2 C3 C4 N1 -0.1(4) . . . . ?
C3 C2 C14 C13 3.4(4) . . . . ?
C4 O4 C5 C6 -95.5(3) . . . . ?
C4 O4 C5 C12 90.8(3) . . . . ?
C4 N1 C13 C14 -2.3(4) . . . . ?
C5 O4 C4 N1 174.6(2) . . . . ?
C5 O4 C4 C3 -7.8(4) . . . . ?
C5 C6 C7 C8 178.4(2) . . . . ?
C5 C6 C7 C9 0.9(4) . . . . ?
C6 C5 C12 C10 2.3(4) . . . . ?
C6 C7 C8 O5 -19.8(4) . . . . ?
C6 C7 C8 O7 160.9(2) . . . . ?
C6 C7 C9 C10 1.1(4) . . . . ?
C7 C9 C10 C11 176.9(2) . . . . ?
C7 C9 C10 C12 -1.4(4) . . . . ?
C8 C7 C9 C10 -176.4(2) . . . . ?
C9 C7 C8 O5 157.8(2) . . . . ?
C9 C7 C8 O7 -21.5(4) . . . . ?
C9 C10 C11 O8 10.4(4) . . . . ?
C9 C10 C11 O9 -170.4(2) . . . . ?
C9 C10 C12 C5 -0.3(4) . . . . ?
C11 C10 C12 C5 -178.5(2) . . . . ?
C12 C5 C6 C7 -2.6(4) . . . . ?
C12 C10 C11 O8 -171.4(2) . . . . ?
C12 C10 C11 O9 7.8(4) . . . . ?
C13 N1 C4 O4 -179.7(2) . . . . ?
C13 N1 C4 C3 2.7(4) . . . . ?
C14 C2 C3 C4 -3.0(4) . . . . ?
C16 N2 C15 O10 3.4(6) . . . . ?
C16 N2 C15 C18 -176.5(4) . . . . ?
C17 N2 C15 O10 -179.5(4) . . . . ?
C17 N2 C15 C18 0.7(6) . . . . ?
C20 N3 C19 O11 -174.2(7) . . . . ?
C20 N3 C19 C22 5.5(10) . . . . ?
C20 N3 C19A O11A -9.6(11) . . . . ?
C20 N3 C19A C22A 169.7(9) . . . . ?
C21 N3 C19 O11 2.8(10) . . . . ?
C21 N3 C19 C22 -177.5(6) . . . . ?
C21 N3 C19A O11A 169.9(8) . . . . ?
C21 N3 C19A C22A -10.8(15) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
