# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# 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 
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data_46453131_file000008_1141270846
_database_code_depnum_ccdc_archive 'CCDC 1992602'
loop_
_audit_author_name
_audit_author_address
huhu
;Bohai university
China
;
_audit_update_record             
;
2022-06-28 deposited with the CCDC.	2022-06-29 downloaded from the CCDC.
;
_audit_creation_date             2022-06-28
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C35 H24 N4 O8 Zn'
_chemical_formula_sum            'C35 H24 N4 O8 Zn'
_chemical_formula_weight         693.95
_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/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   10.643(4)
_cell_length_b                   26.202(9)
_cell_length_c                   10.933(4)
_cell_angle_alpha                90
_cell_angle_beta                 94.503(7)
_cell_angle_gamma                90
_cell_volume                     3039.6(18)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    1600
_cell_measurement_temperature    273.15
_cell_measurement_theta_max      20.93
_cell_measurement_theta_min      2.43
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.871
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.516
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1424
_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  0.0779
_diffrn_reflns_av_unetI/netI     0.0798
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            17273
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.010
_diffrn_reflns_theta_max         25.010
_diffrn_reflns_theta_min         2.024
_diffrn_ambient_temperature      273.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       ?
_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                3012
_reflns_number_total             5327
_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+ Ver. 2016.5-0 (Bruker-AXS, 2016)'
_computing_data_collection       'APEX3 Ver. 2016.5-0 (Bruker-AXS, 2016)'
_computing_data_reduction        'SAINT+ Ver. 2016.5-0 (Bruker-AXS, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.526
_refine_diff_density_min         -0.451
_refine_diff_density_rms         0.075
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.009
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     490
_refine_ls_number_reflns         5327
_refine_ls_number_restraints     234
_refine_ls_R_factor_all          0.1209
_refine_ls_R_factor_gt           0.0581
_refine_ls_restrained_S_all      1.009
_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)+(0.0877P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1397
_refine_ls_wR_factor_ref         0.1688
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups, All N(H,H) groups
 At 1.5 times of:
  All O(H) groups
2. Restrained distances
 N4-C34A \\sim N4-C34
 with sigma of 0.01
 O8-C34 \\sim O8A-C34A
 with sigma of 0.01
 Zn1-O6A \\sim Zn1-O6
 with sigma of 0.01
 O6A-C23 \\sim O6-C23
 with sigma of 0.01
 O7-C23 \\sim O7A-C23
 with sigma of 0.01
 C22-C12A \\sim C22-C12
 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
C12 \\sim C20 \\sim C21 \\sim C29 \\sim C33 \\sim C35 \\sim C12A \\sim C33A
\\sim C35A \\sim C29A \\sim C21A \\sim C20A: within 2A with sigma of 0.01 and
sigma for terminal atoms of 0.02 within 2A
O6 \\sim O6A \\sim C23 \\sim O7 \\sim O7A: within 2A with sigma of 0.003 and
sigma for terminal atoms of 0.006 within 2A
Uanis(O8A) \\sim Ueq, Uanis(O8) \\sim Ueq: with sigma of 0.003 and sigma for
terminal atoms of 0.006
Uanis(C34A) = Uanis(C34)
Uanis(C21) = Uanis(C21A)
Uanis(C12) = Uanis(C12A)
Uanis(C20) = Uanis(C20A)
4. Others
 Sof(H4B)=Sof(H22A)=Sof(C34A)=Sof(O8A)=Sof(C12A)=Sof(C33A)=Sof(H33A)=Sof(C35A)=
 Sof(H35A)=Sof(C29A)=Sof(C21A)=Sof(H21A)=Sof(C20A)=Sof(H20A)=1-FVAR(1)
 Sof(H4A)=Sof(C12)=Sof(C20)=Sof(H20)=Sof(C21)=Sof(H21)=Sof(H22)=Sof(C29)=
 Sof(C33)=Sof(H33)=Sof(C34)=Sof(C35)=Sof(H35)=Sof(O8)=FVAR(1)
 Sof(O7A)=Sof(O6A)=1-FVAR(2)
 Sof(O6)=Sof(O7)=FVAR(2)
5.a Aromatic/amide H refined with riding coordinates:
 N1(H1), C1(H1A), C3(H3A), N4(H4A), N4(H4B), C11(H11), C13(H13), C15(H15),
 C17(H17), C18(H18), C19(H19), C20(H20), C21(H21), C22(H22), C22(H22A),
 C24(H24), C25(H25), C26(H26), C27(H27), C28(H28), C30(H30), C31(H31), C32(H32),
  C33(H33), C35(H35), C33A(H33A), C35A(H35A), C21A(H21A), C20A(H20A)
5.b Fitted hexagon refined as free rotating group:
 C12A(C33A,C35A,C29A,C21A,C20A)
5.c Idealised tetrahedral OH refined as rotating group:
 O3(H3)
;
_atom_sites_solution_hydrogens   geom
_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 0.34199(6) 0.32752(2) 0.25222(6) 0.0442(2) Uani 1 1 d D . . . .
O1 O 0.7013(3) 0.09205(11) 0.6409(3) 0.0420(8) Uani 1 1 d . . . . .
O2 O 0.6993(3) 0.17608(11) 0.6285(3) 0.0478(9) Uani 1 1 d . . . . .
O3 O 0.3563(4) 0.00399(12) 0.3934(3) 0.0555(11) Uani 1 1 d . . . . .
H3 H 0.327307 -0.023069 0.366069 0.083 Uiso 1 1 calc R U . . .
O4 O 0.6356(4) 1.01653(14) 0.2370(4) 0.0581(11) Uani 1 1 d . . . . .
O5 O 0.3218(4) 0.02894(14) 0.1987(4) 0.0695(12) Uani 1 1 d . . . . .
O6 O 0.4296(15) 0.2666(2) 0.3136(12) 0.068(2) Uani 0.487(13) 1 d D U P A 1
N1 N 0.6821(4) 1.02146(14) 0.0394(4) 0.0465(11) Uani 1 1 d . . . . .
H1 H 0.691630 1.003513 -0.025041 0.056 Uiso 1 1 calc R U . . .
N2 N 0.4888(4) 0.36524(15) 0.1851(4) 0.0450(11) Uani 1 1 d . . . . .
N3 N 0.7723(4) 1.14248(15) -0.0928(4) 0.0486(12) Uani 1 1 d . . . . .
C1 C 0.5025(4) 0.08711(16) 0.4482(4) 0.0331(11) Uani 1 1 d . . . . .
H1A H 0.524225 0.056661 0.488196 0.040 Uiso 1 1 calc R U . . .
C2 C 0.5589(4) 0.13219(16) 0.4905(4) 0.0308(11) Uani 1 1 d . . . . .
C3 C 0.5182(5) 0.17814(16) 0.4325(4) 0.0353(12) Uani 1 1 d . . . . .
H3A H 0.550507 0.209081 0.462387 0.042 Uiso 1 1 calc R U . . .
N4 N 0.5940(4) 0.49748(16) 0.1492(5) 0.0555(13) Uani 1 1 d D . . . .
H4A H 0.637784 0.512801 0.097457 0.067 Uiso 0.692(9) 1 calc R U P B 1
H4B H 0.665063 0.510938 0.134922 0.067 Uiso 0.308(9) 1 calc R U P B 2
C4 C 0.6971(5) 1.07460(18) 0.0281(5) 0.0432(13) Uani 1 1 d . . . . .
C5 C 0.4156(5) 0.08645(17) 0.3490(4) 0.0365(12) Uani 1 1 d . . . . .
C6 C 0.4316(5) 0.17773(17) 0.3325(5) 0.0406(13) Uani 1 1 d . . . . .
C7 C 0.6581(4) 0.13254(17) 0.5930(4) 0.0349(11) Uani 1 1 d . . . . .
C8 C 0.6543(5) 0.99566(19) 0.1410(5) 0.0427(13) Uani 1 1 d . . . . .
C9 C 0.6484(5) 0.93914(19) 0.1299(5) 0.0424(13) Uani 1 1 d . . . . .
C10 C 0.6388(5) 0.83158(19) 0.1300(5) 0.0446(13) Uani 1 1 d . . . . .
C11 C 0.4936(5) 0.4157(2) 0.1886(5) 0.0483(14) Uani 1 1 d . . . . .
H11 H 0.428632 0.433045 0.222724 0.058 Uiso 1 1 calc R U . . .
C12 C 0.5626(12) 0.6912(2) 0.2039(12) 0.0501(13) Uani 0.692(9) 1 d D U P B 1
C13 C 0.7552(5) 1.09298(19) -0.0706(4) 0.0437(13) Uani 1 1 d . . . . .
H13 H 0.784377 1.069479 -0.125465 0.052 Uiso 1 1 calc R U . . .
C14 C 0.5902(5) 0.44420(19) 0.1442(5) 0.0461(13) Uani 1 1 d . . . . .
C15 C 0.3820(5) 0.13180(18) 0.2882(5) 0.0449(13) Uani 1 1 d . . . . .
H15 H 0.326413 0.131234 0.218197 0.054 Uiso 1 1 calc R U . . .
C16 C 0.3596(5) 0.03749(18) 0.3030(5) 0.0445(13) Uani 1 1 d . . . . .
C17 C 0.6346(5) 0.77571(19) 0.1313(5) 0.0507(15) Uani 1 1 d . . . . .
H17 H 0.685840 0.758902 0.079189 0.061 Uiso 1 1 calc R U . . .
C18 C 0.5567(5) 0.8611(2) 0.1935(5) 0.0548(15) Uani 1 1 d . . . . .
H18 H 0.495904 0.844970 0.236459 0.066 Uiso 1 1 calc R U . . .
C19 C 0.5631(5) 0.9130(2) 0.1944(5) 0.0502(14) Uani 1 1 d . . . . .
H19 H 0.508196 0.931300 0.240007 0.060 Uiso 1 1 calc R U . . .
C20 C 0.6247(10) 0.6589(4) 0.1272(13) 0.0494(15) Uani 0.692(9) 1 d . U P B 1
H20 H 0.674160 0.673498 0.070038 0.059 Uiso 0.692(9) 1 calc R U P B 1
C21 C 0.6167(10) 0.6070(4) 0.1319(12) 0.0511(14) Uani 0.692(9) 1 d . U P B 1
H21 H 0.659034 0.587095 0.078009 0.061 Uiso 0.692(9) 1 calc R U P B 1
C22 C 0.5655(5) 0.7467(2) 0.1987(5) 0.0549(15) Uani 1 1 d D . . . .
H22 H 0.512506 0.763694 0.248786 0.066 Uiso 0.692(9) 1 calc R U P B 1
H22A H 0.518257 0.763089 0.255007 0.066 Uiso 0.308(9) 1 calc R U P B 2
C23 C 0.3905(7) 0.2271(2) 0.2725(6) 0.0678(16) Uani 1 1 d D U . . .
C24 C 0.7249(6) 0.8580(2) 0.0641(5) 0.0564(16) Uani 1 1 d . . . . .
H24 H 0.780405 0.839742 0.019167 0.068 Uiso 1 1 calc R U . . .
C25 C 0.7297(5) 0.9102(2) 0.0641(5) 0.0543(15) Uani 1 1 d . . . . .
H25 H 0.788346 0.926621 0.019202 0.065 Uiso 1 1 calc R U . . .
C26 C 0.7300(6) 1.1754(2) -0.0134(6) 0.0624(17) Uani 1 1 d . . . . .
H26 H 0.742523 1.210117 -0.025967 0.075 Uiso 1 1 calc R U . . .
C27 C 0.6823(6) 0.4175(2) 0.0912(5) 0.0600(16) Uani 1 1 d . . . . .
H27 H 0.748255 0.434853 0.058808 0.072 Uiso 1 1 calc R U . . .
C28 C 0.6508(6) 1.1099(2) 0.1071(6) 0.0651(18) Uani 1 1 d . . . . .
H28 H 0.607939 1.099526 0.173695 0.078 Uiso 1 1 calc R U . . .
C29 C 0.5453(10) 0.5841(3) 0.2171(10) 0.053(2) Uani 0.692(9) 1 d . U P B 1
C30 C 0.5796(6) 0.3407(2) 0.1346(6) 0.0603(16) Uani 1 1 d . . . . .
H30 H 0.577254 0.305209 0.131955 0.072 Uiso 1 1 calc R U . . .
C31 C 0.6698(7) 1.1608(2) 0.0843(6) 0.073(2) Uani 1 1 d . . . . .
H31 H 0.640870 1.185304 0.136868 0.088 Uiso 1 1 calc R U . . .
C32 C 0.6776(6) 0.3655(2) 0.0857(6) 0.0694(19) Uani 1 1 d . . . . .
H32 H 0.739723 0.347239 0.049433 0.083 Uiso 1 1 calc R U . . .
O7 O 0.2966(12) 0.2247(4) 0.1915(11) 0.084(2) Uani 0.487(13) 1 d D U P A 1
C33 C 0.4919(10) 0.6665(3) 0.2881(10) 0.059(2) Uani 0.692(9) 1 d . U P B 1
H33 H 0.448256 0.685907 0.341958 0.071 Uiso 0.692(9) 1 calc R U P B 1
C34 C 0.5350(9) 0.5270(3) 0.2280(11) 0.066(4) Uani 0.692(9) 1 d D . P B 1
C35 C 0.4847(10) 0.6146(3) 0.2939(10) 0.060(2) Uani 0.692(9) 1 d . U P B 1
H35 H 0.437070 0.599754 0.352107 0.072 Uiso 0.692(9) 1 calc R U P B 1
O8 O 0.4736(8) 0.5094(3) 0.3079(8) 0.106(3) Uani 0.692(9) 1 d D U P B 1
C34A C 0.5033(14) 0.5307(6) 0.173(3) 0.066(4) Uani 0.308(9) 1 d D . P B 2
O8A O 0.3977(13) 0.5129(5) 0.1688(15) 0.075(5) Uani 0.308(9) 1 d D U P B 2
O7A O 0.3731(14) 0.2287(4) 0.1555(7) 0.081(2) Uani 0.513(13) 1 d D U P A 2
O6A O 0.4071(14) 0.2653(2) 0.3316(11) 0.067(2) Uani 0.513(13) 1 d D U P A 2
C12A C 0.557(2) 0.6911(3) 0.193(2) 0.0501(13) Uani 0.308(9) 1 d DG U P B 2
C33A C 0.4570(18) 0.6661(5) 0.2420(18) 0.053(3) Uani 0.308(9) 1 d G U P B 2
H33A H 0.396196 0.684812 0.279118 0.064 Uiso 0.308(9) 1 calc R U P B 2
C35A C 0.4483(17) 0.6133(5) 0.2357(17) 0.055(3) Uani 0.308(9) 1 d G U P B 2
H35A H 0.381627 0.596553 0.268679 0.066 Uiso 0.308(9) 1 calc R U P B 2
C29A C 0.5393(19) 0.5853(3) 0.180(2) 0.053(3) Uani 0.308(9) 1 d G U P B 2
C21A C 0.6389(18) 0.6103(6) 0.131(2) 0.0511(14) Uani 0.308(9) 1 d G U P B 2
H21A H 0.699764 0.591602 0.093950 0.061 Uiso 0.308(9) 1 calc R U P B 2
C20A C 0.6476(19) 0.6632(6) 0.137(3) 0.0494(15) Uani 0.308(9) 1 d G U P B 2
H20A H 0.714334 0.679861 0.104388 0.059 Uiso 0.308(9) 1 calc R U P B 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 O2 1.955(4) 4_565 ?
Zn1 O6 1.942(7) . ?
Zn1 N2 2.034(4) . ?
Zn1 N3 2.058(4) 4_576 ?
Zn1 O6A 1.948(6) . ?
O1 C7 1.254(5) . ?
O2 C7 1.272(5) . ?
O3 H3 0.8200 . ?
O3 C16 1.324(6) . ?
O4 C8 1.214(6) . ?
O5 C16 1.200(6) . ?
O6 C23 1.190(9) . ?
N1 H1 0.8600 . ?
N1 C4 1.408(6) . ?
N1 C8 1.352(6) . ?
N2 C11 1.323(6) . ?
N2 C30 1.318(7) . ?
N3 C13 1.335(6) . ?
N3 C26 1.328(6) . ?
C1 H1A 0.9300 . ?
C1 C2 1.387(6) . ?
C1 C5 1.369(6) . ?
C2 C3 1.413(6) . ?
C2 C7 1.479(6) . ?
C3 H3A 0.9300 . ?
C3 C6 1.373(7) . ?
N4 H4A 0.8600 . ?
N4 H4B 0.8600 . ?
N4 C14 1.397(6) . ?
N4 C34 1.349(9) . ?
N4 C34A 1.340(11) . ?
C4 C13 1.372(7) . ?
C4 C28 1.382(7) . ?
C5 C15 1.394(6) . ?
C5 C16 1.485(7) . ?
C6 C15 1.387(7) . ?
C6 C23 1.500(7) . ?
C8 C9 1.487(7) . ?
C9 C19 1.376(7) . ?
C9 C25 1.393(7) . ?
C10 C17 1.465(7) . ?
C10 C18 1.393(7) . ?
C10 C24 1.393(7) . ?
C11 H11 0.9300 . ?
C11 C14 1.389(7) . ?
C12 C20 1.395(10) . ?
C12 C22 1.453(8) . ?
C12 C33 1.394(11) . ?
C13 H13 0.9300 . ?
C14 C27 1.369(7) . ?
C15 H15 0.9300 . ?
C17 H17 0.9300 . ?
C17 C22 1.323(7) . ?
C18 H18 0.9300 . ?
C18 C19 1.361(7) . ?
C19 H19 0.9300 . ?
C20 H20 0.9300 . ?
C20 C21 1.364(10) . ?
C21 H21 0.9300 . ?
C21 C29 1.385(11) . ?
C22 H22 0.9300 . ?
C22 H22A 0.9300 . ?
C22 C12A 1.460(9) . ?
C23 O7 1.283(9) . ?
C23 O7A 1.278(9) . ?
C23 O6A 1.197(9) . ?
C24 H24 0.9300 . ?
C24 C25 1.368(7) . ?
C25 H25 0.9300 . ?
C26 H26 0.9300 . ?
C26 C31 1.343(8) . ?
C27 H27 0.9300 . ?
C27 C32 1.363(8) . ?
C28 H28 0.9300 . ?
C28 C31 1.375(8) . ?
C29 C34 1.505(12) . ?
C29 C35 1.359(11) . ?
C30 H30 0.9300 . ?
C30 C32 1.373(8) . ?
C31 H31 0.9300 . ?
C32 H32 0.9300 . ?
C33 H33 0.9300 . ?
C33 C35 1.361(10) . ?
C34 O8 1.222(9) . ?
C35 H35 0.9300 . ?
C34A O8A 1.214(12) . ?
C34A C29A 1.482(19) . ?
C12A C33A 1.3900 . ?
C12A C20A 1.3900 . ?
C33A H33A 0.9300 . ?
C33A C35A 1.3900 . ?
C35A H35A 0.9300 . ?
C35A C29A 1.3900 . ?
C29A C21A 1.3900 . ?
C21A H21A 0.9300 . ?
C21A C20A 1.3900 . ?
C20A H20A 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
O2 Zn1 N2 110.56(16) 4_565 . ?
O2 Zn1 N3 106.10(17) 4_565 4_576 ?
O6 Zn1 O2 121.7(3) . 4_565 ?
O6 Zn1 N2 99.4(5) . . ?
O6 Zn1 N3 102.9(5) . 4_576 ?
N2 Zn1 N3 116.62(18) . 4_576 ?
O6A Zn1 N2 108.1(5) . . ?
O6A Zn1 N3 95.3(5) . 4_576 ?
C7 O2 Zn1 113.5(3) . 4_666 ?
C16 O3 H3 109.5 . . ?
C23 O6 Zn1 116.1(7) . . ?
C4 N1 H1 116.6 . . ?
C8 N1 H1 116.6 . . ?
C8 N1 C4 126.9(4) . . ?
C11 N2 Zn1 120.3(4) . . ?
C30 N2 Zn1 121.6(4) . . ?
C30 N2 C11 118.2(5) . . ?
C13 N3 Zn1 125.7(3) . 4_675 ?
C26 N3 Zn1 116.9(4) . 4_675 ?
C26 N3 C13 117.1(5) . . ?
C2 C1 H1A 119.3 . . ?
C5 C1 H1A 119.3 . . ?
C5 C1 C2 121.5(4) . . ?
C1 C2 C3 117.8(4) . . ?
C1 C2 C7 121.5(4) . . ?
C3 C2 C7 120.7(4) . . ?
C2 C3 H3A 119.6 . . ?
C6 C3 C2 120.9(4) . . ?
C6 C3 H3A 119.6 . . ?
C14 N4 H4A 117.1 . . ?
C14 N4 H4B 115.2 . . ?
C34 N4 H4A 117.1 . . ?
C34 N4 C14 125.7(6) . . ?
C34A N4 H4B 115.2 . . ?
C34A N4 C14 129.6(9) . . ?
C13 C4 N1 118.5(5) . . ?
C13 C4 C28 117.4(5) . . ?
C28 C4 N1 124.0(5) . . ?
C1 C5 C15 119.9(5) . . ?
C1 C5 C16 120.5(4) . . ?
C15 C5 C16 119.6(5) . . ?
C3 C6 C15 119.9(4) . . ?
C3 C6 C23 119.8(5) . . ?
C15 C6 C23 120.3(5) . . ?
O1 C7 O2 121.7(5) . . ?
O1 C7 C2 121.8(4) . . ?
O2 C7 C2 116.5(4) . . ?
O4 C8 N1 123.1(5) . . ?
O4 C8 C9 120.7(5) . . ?
N1 C8 C9 116.2(5) . . ?
C19 C9 C8 118.7(5) . . ?
C19 C9 C25 117.1(5) . . ?
C25 C9 C8 124.1(5) . . ?
C18 C10 C17 122.0(5) . . ?
C24 C10 C17 121.6(5) . . ?
C24 C10 C18 116.5(5) . . ?
N2 C11 H11 118.1 . . ?
N2 C11 C14 123.7(5) . . ?
C14 C11 H11 118.1 . . ?
C20 C12 C22 124.8(9) . . ?
C33 C12 C20 114.8(7) . . ?
C33 C12 C22 120.4(9) . . ?
N3 C13 C4 124.1(5) . . ?
N3 C13 H13 118.0 . . ?
C4 C13 H13 118.0 . . ?
C11 C14 N4 122.9(5) . . ?
C27 C14 N4 120.5(5) . . ?
C27 C14 C11 116.5(5) . . ?
C5 C15 H15 120.1 . . ?
C6 C15 C5 119.8(5) . . ?
C6 C15 H15 120.1 . . ?
O3 C16 C5 110.7(5) . . ?
O5 C16 O3 124.0(5) . . ?
O5 C16 C5 125.3(5) . . ?
C10 C17 H17 116.6 . . ?
C22 C17 C10 126.8(5) . . ?
C22 C17 H17 116.6 . . ?
C10 C18 H18 119.2 . . ?
C19 C18 C10 121.7(5) . . ?
C19 C18 H18 119.2 . . ?
C9 C19 H19 119.1 . . ?
C18 C19 C9 121.9(5) . . ?
C18 C19 H19 119.1 . . ?
C12 C20 H20 118.4 . . ?
C21 C20 C12 123.3(8) . . ?
C21 C20 H20 118.4 . . ?
C20 C21 H21 120.1 . . ?
C20 C21 C29 119.9(8) . . ?
C29 C21 H21 120.1 . . ?
C12 C22 H22 116.2 . . ?
C17 C22 C12 127.7(7) . . ?
C17 C22 H22 116.2 . . ?
C17 C22 H22A 117.1 . . ?
C17 C22 C12A 125.8(10) . . ?
C12A C22 H22A 117.1 . . ?
O6 C23 C6 120.2(7) . . ?
O6 C23 O7 122.3(8) . . ?
O7 C23 C6 116.4(7) . . ?
O7A C23 C6 118.7(7) . . ?
O6A C23 C6 117.3(7) . . ?
O6A C23 O7A 121.1(8) . . ?
C10 C24 H24 119.2 . . ?
C25 C24 C10 121.5(5) . . ?
C25 C24 H24 119.2 . . ?
C9 C25 H25 119.3 . . ?
C24 C25 C9 121.3(5) . . ?
C24 C25 H25 119.3 . . ?
N3 C26 H26 118.6 . . ?
N3 C26 C31 122.8(5) . . ?
C31 C26 H26 118.6 . . ?
C14 C27 H27 119.9 . . ?
C32 C27 C14 120.3(6) . . ?
C32 C27 H27 119.9 . . ?
C4 C28 H28 120.9 . . ?
C31 C28 C4 118.1(5) . . ?
C31 C28 H28 120.9 . . ?
C21 C29 C34 122.2(8) . . ?
C35 C29 C21 118.1(7) . . ?
C35 C29 C34 119.7(8) . . ?
N2 C30 H30 118.8 . . ?
N2 C30 C32 122.4(5) . . ?
C32 C30 H30 118.8 . . ?
C26 C31 C28 120.5(6) . . ?
C26 C31 H31 119.8 . . ?
C28 C31 H31 119.8 . . ?
C27 C32 C30 118.8(6) . . ?
C27 C32 H32 120.6 . . ?
C30 C32 H32 120.6 . . ?
C12 C33 H33 119.0 . . ?
C35 C33 C12 122.0(8) . . ?
C35 C33 H33 119.0 . . ?
N4 C34 C29 118.6(8) . . ?
O8 C34 N4 122.9(8) . . ?
O8 C34 C29 118.5(8) . . ?
C29 C35 C33 121.9(8) . . ?
C29 C35 H35 119.1 . . ?
C33 C35 H35 119.1 . . ?
N4 C34A C29A 116.8(13) . . ?
O8A C34A N4 115.0(14) . . ?
O8A C34A C29A 127.3(14) . . ?
C23 O6A Zn1 115.3(6) . . ?
C33A C12A C22 120.0(14) . . ?
C33A C12A C20A 120.0 . . ?
C20A C12A C22 120.0(14) . . ?
C12A C33A H33A 120.0 . . ?
C35A C33A C12A 120.0 . . ?
C35A C33A H33A 120.0 . . ?
C33A C35A H35A 120.0 . . ?
C33A C35A C29A 120.0 . . ?
C29A C35A H35A 120.0 . . ?
C35A C29A C34A 110.3(13) . . ?
C35A C29A C21A 120.0 . . ?
C21A C29A C34A 129.4(13) . . ?
C29A C21A H21A 120.0 . . ?
C20A C21A C29A 120.0 . . ?
C20A C21A H21A 120.0 . . ?
C12A C20A H20A 120.0 . . ?
C21A C20A C12A 120.0 . . ?
C21A C20A H20A 120.0 . . ?

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 C7 O1 4.8(6) 4_666 . . . ?
Zn1 O2 C7 C2 -173.9(3) 4_666 . . . ?
Zn1 O6 C23 C6 -166.5(6) . . . . ?
Zn1 O6 C23 O7 1(2) . . . . ?
Zn1 N2 C11 C14 -179.7(4) . . . . ?
Zn1 N2 C30 C32 178.1(5) . . . . ?
Zn1 N3 C13 C4 -173.3(4) 4_675 . . . ?
Zn1 N3 C26 C31 172.6(6) 4_675 . . . ?
O4 C8 C9 C19 34.2(8) . . . . ?
O4 C8 C9 C25 -141.4(6) . . . . ?
N1 C4 C13 N3 178.4(5) . . . . ?
N1 C4 C28 C31 -178.7(6) . . . . ?
N1 C8 C9 C19 -146.2(5) . . . . ?
N1 C8 C9 C25 38.2(8) . . . . ?
N2 C11 C14 N4 -179.7(5) . . . . ?
N2 C11 C14 C27 1.9(8) . . . . ?
N2 C30 C32 C27 1.0(10) . . . . ?
N3 C26 C31 C28 0.8(11) . . . . ?
C1 C2 C3 C6 -4.1(7) . . . . ?
C1 C2 C7 O1 4.6(7) . . . . ?
C1 C2 C7 O2 -176.7(4) . . . . ?
C1 C5 C15 C6 -3.4(8) . . . . ?
C1 C5 C16 O3 28.9(7) . . . . ?
C1 C5 C16 O5 -151.3(5) . . . . ?
C2 C1 C5 C15 -0.1(7) . . . . ?
C2 C1 C5 C16 178.0(4) . . . . ?
C2 C3 C6 C15 0.7(7) . . . . ?
C2 C3 C6 C23 -179.8(5) . . . . ?
C3 C2 C7 O1 -175.5(4) . . . . ?
C3 C2 C7 O2 3.2(7) . . . . ?
C3 C6 C15 C5 3.1(8) . . . . ?
C3 C6 C23 O6 -2.4(14) . . . . ?
C3 C6 C23 O7 -170.2(9) . . . . ?
C3 C6 C23 O7A 141.1(10) . . . . ?
C3 C6 C23 O6A -19.9(13) . . . . ?
N4 C14 C27 C32 -179.5(6) . . . . ?
N4 C34A C29A C35A -164.5(19) . . . . ?
N4 C34A C29A C21A 22(3) . . . . ?
C4 N1 C8 O4 1.8(9) . . . . ?
C4 N1 C8 C9 -177.8(5) . . . . ?
C4 C28 C31 C26 1.1(11) . . . . ?
C5 C1 C2 C3 3.8(7) . . . . ?
C5 C1 C2 C7 -176.3(4) . . . . ?
C6 C23 O6A Zn1 -176.3(7) . . . . ?
C7 C2 C3 C6 176.0(4) . . . . ?
C8 N1 C4 C13 164.0(5) . . . . ?
C8 N1 C4 C28 -19.6(9) . . . . ?
C8 C9 C19 C18 -176.7(5) . . . . ?
C8 C9 C25 C24 175.5(5) . . . . ?
C10 C17 C22 C12 -178.1(8) . . . . ?
C10 C17 C22 C12A 175.8(13) . . . . ?
C10 C18 C19 C9 1.9(9) . . . . ?
C10 C24 C25 C9 -0.1(9) . . . . ?
C11 N2 C30 C32 -0.2(9) . . . . ?
C11 C14 C27 C32 -1.0(9) . . . . ?
C12 C20 C21 C29 -0.9(13) . . . . ?
C12 C33 C35 C29 -0.6(17) . . . . ?
C13 N3 C26 C31 -1.4(9) . . . . ?
C13 C4 C28 C31 -2.4(9) . . . . ?
C14 N4 C34 C29 -177.6(7) . . . . ?
C14 N4 C34 O8 2.4(17) . . . . ?
C14 N4 C34A O8A -14(4) . . . . ?
C14 N4 C34A C29A 175.8(14) . . . . ?
C14 C27 C32 C30 -0.3(10) . . . . ?
C15 C5 C16 O3 -153.0(5) . . . . ?
C15 C5 C16 O5 26.8(8) . . . . ?
C15 C6 C23 O6 177.1(12) . . . . ?
C15 C6 C23 O7 9.3(12) . . . . ?
C15 C6 C23 O7A -39.4(12) . . . . ?
C15 C6 C23 O6A 159.6(11) . . . . ?
C16 C5 C15 C6 178.4(5) . . . . ?
C17 C10 C18 C19 178.4(5) . . . . ?
C17 C10 C24 C25 -179.3(5) . . . . ?
C17 C22 C12A C33A -162.2(10) . . . . ?
C17 C22 C12A C20A 17.4(18) . . . . ?
C18 C10 C17 C22 -7.1(9) . . . . ?
C18 C10 C24 C25 1.2(9) . . . . ?
C19 C9 C25 C24 -0.2(8) . . . . ?
C20 C12 C22 C17 -6.9(15) . . . . ?
C20 C12 C33 C35 -0.1(15) . . . . ?
C20 C21 C29 C34 -178.8(10) . . . . ?
C20 C21 C29 C35 0.1(14) . . . . ?
C21 C29 C34 N4 -2.3(15) . . . . ?
C21 C29 C34 O8 177.6(12) . . . . ?
C21 C29 C35 C33 0.6(15) . . . . ?
C22 C12 C20 C21 -177.8(11) . . . . ?
C22 C12 C33 C35 178.6(9) . . . . ?
C22 C12A C33A C35A 180(2) . . . . ?
C22 C12A C20A C21A -180(2) . . . . ?
C23 C6 C15 C5 -176.4(5) . . . . ?
C24 C10 C17 C22 173.4(6) . . . . ?
C24 C10 C18 C19 -2.1(8) . . . . ?
C25 C9 C19 C18 -0.7(8) . . . . ?
C26 N3 C13 C4 0.0(8) . . . . ?
C28 C4 C13 N3 1.9(8) . . . . ?
C30 N2 C11 C14 -1.3(8) . . . . ?
C33 C12 C20 C21 0.8(13) . . . . ?
C33 C12 C22 C17 174.5(9) . . . . ?
C34 N4 C14 C11 23.0(11) . . . . ?
C34 N4 C14 C27 -158.6(8) . . . . ?
C34 C29 C35 C33 179.6(9) . . . . ?
C35 C29 C34 N4 178.8(9) . . . . ?
C35 C29 C34 O8 -1.3(17) . . . . ?
C34A N4 C14 C11 -14(2) . . . . ?
C34A N4 C14 C27 165(2) . . . . ?
C34A C29A C21A C20A 173(2) . . . . ?
O8A C34A C29A C35A 27(4) . . . . ?
O8A C34A C29A C21A -147(3) . . . . ?
O7A C23 O6A Zn1 23.2(17) . . . . ?
C12A C33A C35A C29A 0.0 . . . . ?
C33A C12A C20A C21A 0.0 . . . . ?
C33A C35A C29A C34A -174(2) . . . . ?
C33A C35A C29A C21A 0.0 . . . . ?
C35A C29A C21A C20A 0.0 . . . . ?
C29A C21A C20A C12A 0.0 . . . . ?
C20A C12A C33A C35A 0.0 . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
