# 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 
# this file and to allow appropriate attribution of the data. 
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data_DZU-101
_database_code_depnum_ccdc_archive 'CCDC 2090825'
loop_
_audit_author_name
_audit_author_address
'yong-zheng zhang'
;dezhou university
China
;
_audit_update_record             
;
2021-06-18 deposited with the CCDC.	2022-02-08 downloaded from the CCDC.
;
_audit_creation_date             2021-06-18
_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(C464 H288 N32 O96 Zn24)'
_chemical_formula_sum            'C56 H36 N6 O12 Zn3'
_chemical_formula_weight         1181.02
_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           64
_space_group_name_H-M_alt        'C m c e'
_space_group_name_Hall           '-C 2bc 2'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y+1/2, z+1/2'
'-x, y+1/2, -z+1/2'
'x, -y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1, z+1/2'
'-x+1/2, y+1, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x, y-1/2, -z-1/2'
'x, -y-1/2, z-1/2'
'-x, y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, y, -z-1/2'
'x+1/2, -y, z-1/2'
'-x+1/2, y+1/2, z'

_cell_length_a                   42.797(11)
_cell_length_b                   27.103(7)
_cell_length_c                   23.411(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     27155(12)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    8557
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      48.814
_cell_measurement_theta_min      2.488
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.553
_exptl_absorpt_correction_T_max  0.7512
_exptl_absorpt_correction_T_min  0.5778
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1349 before and 0.0999 after correction.
The Ratio of minimum to maximum transmission is 0.7692.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            COLORLESS
_exptl_crystal_density_diffrn    0.578
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             4800
_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  0.0685
_diffrn_reflns_av_unetI/netI     0.0426
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       49
_diffrn_reflns_limit_h_min       -37
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            86782
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        24.407
_diffrn_reflns_theta_max         24.407
_diffrn_reflns_theta_min         1.244
_diffrn_ambient_temperature      193.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7430
_reflns_number_total             11345
_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       'SAINT V8.40A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40A (?, 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         0.816
_refine_diff_density_min         -0.681
_refine_diff_density_rms         0.086
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     348
_refine_ls_number_reflns         11345
_refine_ls_number_restraints     352
_refine_ls_R_factor_all          0.1115
_refine_ls_R_factor_gt           0.0821
_refine_ls_restrained_S_all      1.058
_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)+(0.1441P)²+104.1518P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2320
_refine_ls_wR_factor_ref         0.2718
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Rigid bond restraints
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
3. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 2A with sigma of 0.04 and sigma
for terminal atoms of 0.08
Uanis(C29) \\sim Ueq, Uanis(C28) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
4.a Aromatic/amide H refined with riding coordinates:
 C10(H10), C17(H17), C7(H7), C19(H19), C14(H14), C9(H9), C6(H6), C13(H13),
 C16(H16), C3(H3), C4(H4), C20(H20), C22(H22), C26(H26), C23(H23), C25(H25),
 C28(H28), C29(H29)
;
_atom_sites_solution_hydrogens   geom
_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 0.250000 0.13137(3) 0.250000 0.0443(2) Uani 1 2 d S TU P . .
Zn2 Zn 0.31976(2) 0.61504(2) 0.29570(3) 0.0469(2) Uani 1 1 d . U . . .
O6 O 0.20133(7) 0.37158(10) 0.72163(13) 0.0360(7) Uani 1 1 d . U . . .
O3 O 0.30533(8) 0.56059(11) 0.34274(13) 0.0416(7) Uani 1 1 d . U . . .
O5 O 0.17473(9) 0.43973(12) 0.70087(13) 0.0485(9) Uani 1 1 d . U . . .
O1 O 0.23734(8) 0.18567(11) 0.30425(14) 0.0428(8) Uani 1 1 d . U . . .
O4 O 0.25781(8) 0.57317(11) 0.30579(15) 0.0475(8) Uani 1 1 d . U . . .
O2 O 0.18853(8) 0.17732(11) 0.33666(14) 0.0435(8) Uani 1 1 d . U . . .
N1 N 0.36671(9) 0.61393(13) 0.29885(17) 0.0420(9) Uani 1 1 d . U . . .
N2 N 0.22621(12) 0.38228(12) 0.45173(16) 0.0523(12) Uani 1 1 d . U . . .
C18 C 0.26402(11) 0.50543(14) 0.36681(18) 0.0345(9) Uani 1 1 d . U . . .
C21 C 0.27653(12) 0.54951(14) 0.33650(17) 0.0365(10) Uani 1 1 d . U . . .
C8 C 0.21706(13) 0.38709(15) 0.50992(18) 0.0432(12) Uani 1 1 d . U . . .
C2 C 0.21678(11) 0.24746(15) 0.36339(18) 0.0381(10) Uani 1 1 d . U . . .
C11 C 0.19981(11) 0.39807(15) 0.62433(18) 0.0368(10) Uani 1 1 d . U . . .
C1 C 0.21393(11) 0.20006(15) 0.33256(18) 0.0362(10) Uani 1 1 d . U . . .
C10 C 0.21311(12) 0.35394(15) 0.60461(19) 0.0400(11) Uani 1 1 d . U . . .
H10 H 0.216165 0.327345 0.630445 0.048 Uiso 1 1 calc R . . . .
C5 C 0.22283(13) 0.33688(15) 0.42182(19) 0.0455(12) Uani 1 1 d . U . . .
C12 C 0.19063(11) 0.40503(16) 0.68445(19) 0.0371(10) Uani 1 1 d . U . . .
C17 C 0.23856(12) 0.48090(16) 0.3442(2) 0.0441(11) Uani 1 1 d . U . . .
H17 H 0.229180 0.492300 0.309823 0.053 Uiso 1 1 calc R . . . .
C7 C 0.24310(12) 0.27721(16) 0.3567(2) 0.0464(12) Uani 1 1 d . U . . .
H7 H 0.259283 0.266736 0.331758 0.056 Uiso 1 1 calc R . . . .
C19 C 0.27693(13) 0.48892(16) 0.41716(19) 0.0449(11) Uani 1 1 d . U . . .
H19 H 0.294756 0.505143 0.432381 0.054 Uiso 1 1 calc R . . . .
C15 C 0.23915(14) 0.42381(15) 0.42294(19) 0.0491(13) Uani 1 1 d . U . . .
C14 C 0.20320(14) 0.43033(16) 0.52893(19) 0.0506(13) Uani 1 1 d . U . . .
H14 H 0.199723 0.456513 0.502720 0.061 Uiso 1 1 calc R . . . .
C9 C 0.22173(13) 0.34870(15) 0.54887(19) 0.0463(12) Uani 1 1 d . U . . .
H9 H 0.230978 0.318710 0.536396 0.056 Uiso 1 1 calc R . . . .
C6 C 0.24634(14) 0.32115(17) 0.3852(2) 0.0534(13) Uani 1 1 d . U . . .
H6 H 0.264543 0.340686 0.379909 0.064 Uiso 1 1 calc R . . . .
C13 C 0.19446(13) 0.43595(15) 0.58473(19) 0.0440(12) Uani 1 1 d . U . . .
H13 H 0.184701 0.465679 0.596726 0.053 Uiso 1 1 calc R . . . .
C16 C 0.22666(14) 0.43935(17) 0.3719(2) 0.0506(13) Uani 1 1 d . U . . .
H16 H 0.209783 0.421640 0.355287 0.061 Uiso 1 1 calc R . . . .
C3 C 0.19353(13) 0.26404(17) 0.3990(2) 0.0501(12) Uani 1 1 d . U . . .
H3 H 0.174983 0.245192 0.403546 0.060 Uiso 1 1 calc R . . . .
C4 C 0.19697(14) 0.30806(17) 0.4284(2) 0.0509(13) Uani 1 1 d . U . . .
H4 H 0.180925 0.318411 0.453787 0.061 Uiso 1 1 calc R . . . .
C20 C 0.26429(15) 0.44895(16) 0.4459(2) 0.0541(14) Uani 1 1 d . U . . .
H20 H 0.272894 0.438825 0.481454 0.065 Uiso 1 1 calc R . . . .
C27 C 0.46745(15) 0.6123(3) 0.3061(4) 0.082(2) Uani 1 1 d . U . . .
C24 C 0.43265(15) 0.6123(2) 0.3035(3) 0.0699(17) Uani 1 1 d . U . . .
C22 C 0.38349(14) 0.5757(2) 0.2814(3) 0.0766(19) Uani 1 1 d . U . . .
H22 H 0.372755 0.547835 0.266433 0.092 Uiso 1 1 calc R . . . .
C26 C 0.38307(15) 0.6505(2) 0.3204(4) 0.088(2) Uani 1 1 d . U . . .
H26 H 0.371929 0.678329 0.334405 0.106 Uiso 1 1 calc R . . . .
C23 C 0.41582(14) 0.5741(2) 0.2837(4) 0.089(2) Uani 1 1 d . U . . .
H23 H 0.426360 0.545293 0.270868 0.107 Uiso 1 1 calc R . . . .
C25 C 0.41519(16) 0.6515(3) 0.3241(4) 0.105(3) Uani 1 1 d . U . . .
H25 H 0.425383 0.679138 0.340794 0.126 Uiso 1 1 calc R . . . .
C28 C 0.4834(2) 0.5700(4) 0.3048(5) 0.139(3) Uani 1 1 d . U . . .
H28 H 0.472417 0.539577 0.303806 0.167 Uiso 1 1 calc R . . . .
C29 C 0.48336(19) 0.6518(4) 0.3146(5) 0.140(3) Uani 1 1 d . U . . .
H29 H 0.472602 0.681908 0.321183 0.168 Uiso 1 1 calc R . . . .


_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 O6 2.188(3) 11_565 ?
Zn1 O6 2.188(3) 13_556 ?
Zn1 O1 2.018(3) . ?
Zn1 O1 2.018(3) 7_545 ?
Zn1 O4 2.075(3) 16_545 ?
Zn1 O4 2.075(3) 10_556 ?
Zn2 O6 1.988(3) 6_554 ?
Zn2 O3 1.942(3) . ?
Zn2 O2 1.973(3) 16 ?
Zn2 N1 2.011(4) . ?
O6 C12 1.338(5) . ?
O3 C21 1.277(6) . ?
O5 C12 1.223(5) . ?
O1 C1 1.263(5) . ?
O4 C21 1.253(5) . ?
O2 C1 1.253(5) . ?
N1 C22 1.326(7) . ?
N1 C26 1.315(7) . ?
N2 C8 1.423(6) . ?
N2 C5 1.423(5) . ?
N2 C15 1.424(6) . ?
C18 C21 1.489(6) . ?
C18 C17 1.382(6) . ?
C18 C19 1.377(6) . ?
C8 C14 1.387(6) . ?
C8 C9 1.398(6) . ?
C2 C1 1.479(6) . ?
C2 C7 1.394(7) . ?
C2 C3 1.374(7) . ?
C11 C10 1.403(6) . ?
C11 C12 1.473(6) . ?
C11 C13 1.402(6) . ?
C10 C9 1.363(6) . ?
C5 C6 1.389(7) . ?
C5 C4 1.364(7) . ?
C17 C16 1.396(6) . ?
C7 C6 1.371(6) . ?
C19 C20 1.386(7) . ?
C15 C16 1.376(7) . ?
C15 C20 1.383(7) . ?
C14 C13 1.367(7) . ?
C3 C4 1.385(6) . ?
C27 C24 1.491(9) . ?
C27 C28 1.333(11) . ?
C27 C29 1.285(10) . ?
C24 C23 1.345(9) . ?
C24 C25 1.386(9) . ?
C22 C23 1.385(8) . ?
C26 C25 1.378(9) . ?
C28 C28 1.422(17) 12_655 ?
C29 C29 1.424(17) 12_655 ?

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
O6 Zn1 O6 175.81(15) 11_565 13_556 ?
O1 Zn1 O6 95.23(12) . 13_556 ?
O1 Zn1 O6 95.23(12) 7_545 11_565 ?
O1 Zn1 O6 87.84(12) 7_545 13_556 ?
O1 Zn1 O6 87.83(12) . 11_565 ?
O1 Zn1 O1 86.34(18) 7_545 . ?
O1 Zn1 O4 173.60(13) . 10_556 ?
O1 Zn1 O4 173.60(13) 7_545 16_545 ?
O1 Zn1 O4 96.60(14) 7_545 10_556 ?
O1 Zn1 O4 96.61(14) . 16_545 ?
O4 Zn1 O6 86.24(12) 16_545 13_556 ?
O4 Zn1 O6 86.24(12) 10_556 11_565 ?
O4 Zn1 O6 90.57(12) 10_556 13_556 ?
O4 Zn1 O6 90.57(12) 16_545 11_565 ?
O4 Zn1 O4 81.0(2) 10_556 16_545 ?
O6 Zn2 N1 119.23(15) 6_554 . ?
O3 Zn2 O6 119.24(13) . 6_554 ?
O3 Zn2 O2 108.49(14) . 16 ?
O3 Zn2 N1 106.60(15) . . ?
O2 Zn2 O6 100.73(13) 16 6_554 ?
O2 Zn2 N1 100.07(14) 16 . ?
Zn2 O6 Zn1 100.03(13) 6 13_556 ?
C12 O6 Zn1 123.2(3) . 13_556 ?
C12 O6 Zn2 106.8(3) . 6 ?
C21 O3 Zn2 114.9(3) . . ?
C1 O1 Zn1 140.2(3) . . ?
C21 O4 Zn1 148.6(3) . 10_566 ?
C1 O2 Zn2 122.6(3) . 16_545 ?
C22 N1 Zn2 122.8(4) . . ?
C26 N1 Zn2 122.3(4) . . ?
C26 N1 C22 114.8(5) . . ?
C8 N2 C15 119.2(3) . . ?
C5 N2 C8 121.5(3) . . ?
C5 N2 C15 119.3(4) . . ?
C17 C18 C21 119.1(4) . . ?
C19 C18 C21 121.6(4) . . ?
C19 C18 C17 119.2(4) . . ?
O3 C21 C18 118.8(4) . . ?
O4 C21 O3 124.2(4) . . ?
O4 C21 C18 117.0(4) . . ?
C14 C8 N2 120.2(4) . . ?
C14 C8 C9 118.7(4) . . ?
C9 C8 N2 121.1(4) . . ?
C7 C2 C1 121.0(4) . . ?
C3 C2 C1 121.4(4) . . ?
C3 C2 C7 117.6(4) . . ?
C10 C11 C12 122.1(4) . . ?
C13 C11 C10 118.2(4) . . ?
C13 C11 C12 119.6(4) . . ?
O1 C1 C2 117.3(4) . . ?
O2 C1 O1 125.2(4) . . ?
O2 C1 C2 117.5(4) . . ?
C9 C10 C11 120.9(4) . . ?
C6 C5 N2 119.7(5) . . ?
C4 C5 N2 121.5(5) . . ?
C4 C5 C6 118.8(4) . . ?
O6 C12 C11 116.3(4) . . ?
O5 C12 O6 120.5(4) . . ?
O5 C12 C11 123.2(4) . . ?
C18 C17 C16 119.8(5) . . ?
C6 C7 C2 122.0(5) . . ?
C18 C19 C20 120.9(5) . . ?
C16 C15 N2 120.1(5) . . ?
C16 C15 C20 119.3(4) . . ?
C20 C15 N2 120.5(5) . . ?
C13 C14 C8 121.2(4) . . ?
C10 C9 C8 120.5(4) . . ?
C7 C6 C5 119.5(5) . . ?
C14 C13 C11 120.4(4) . . ?
C15 C16 C17 120.6(5) . . ?
C2 C3 C4 120.4(5) . . ?
C5 C4 C3 121.5(5) . . ?
C15 C20 C19 120.0(5) . . ?
C28 C27 C24 120.7(7) . . ?
C29 C27 C24 122.4(7) . . ?
C29 C27 C28 116.6(8) . . ?
C23 C24 C27 123.3(6) . . ?
C23 C24 C25 115.0(6) . . ?
C25 C24 C27 121.7(6) . . ?
N1 C22 C23 123.6(6) . . ?
N1 C26 C25 124.8(6) . . ?
C24 C23 C22 121.6(6) . . ?
C26 C25 C24 120.1(6) . . ?
C27 C28 C28 120.8(5) . 12_655 ?
C27 C29 C29 122.0(5) . 12_655 ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.172 -0.562 -0.783 19739.3 4591.9 ?

_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_DZU-102
_database_code_depnum_ccdc_archive 'CCDC 2090826'
loop_
_audit_author_name
_audit_author_address
'yong-zheng zhang'
;dezhou university
China
;
_audit_update_record             
;
2021-06-18 deposited with the CCDC.	2022-02-08 downloaded from the CCDC.
;
_audit_creation_date             2021-06-18
_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         'C62 H45 N5 O13 Zn3'
_chemical_formula_sum            'C62 H45 N5 O13 Zn3'
_chemical_formula_weight         1264.14
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      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                   12.6898(5)
_cell_length_b                   14.5206(5)
_cell_length_c                   22.7147(8)
_cell_angle_alpha                85.0430(10)
_cell_angle_beta                 75.3070(10)
_cell_angle_gamma                64.9710(10)
_cell_volume                     3667.4(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9947
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.47
_cell_measurement_theta_min      2.23
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.028
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6276
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1123 before and 0.0503 after correction. The Ratio of minimum to maximum transmission is 0.8417. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.145
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1292
_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  0.0444
_diffrn_reflns_av_unetI/netI     0.0747
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            34123
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.593
_diffrn_reflns_theta_min         2.237
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                11731
_reflns_number_total             16753
_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       '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         0.490
_refine_diff_density_min         -0.503
_refine_diff_density_rms         0.079
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     751
_refine_ls_number_reflns         16753
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0793
_refine_ls_R_factor_gt           0.0532
_refine_ls_restrained_S_all      1.027
_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)+(0.0668P)²+2.0804P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1376
_refine_ls_wR_factor_ref         0.1502
_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
2.a Aromatic/amide H refined with riding coordinates:
 C20(H20), C14(H14), C17(H17), C16(H16), C21(H21), C4(H4), C31(H31), C3(H3),
 C37(H37), C13(H13), C30(H30), C9(H9), C56(H56), C55(H55), C25(H25), C6(H6),
 C10(H10), C57(H57), C35(H35), C24(H24), C38(H38), C7(H7), C52(H52), C27(H27),
 C34(H34), C46(H46), C53(H53), C49(H49), C42(H42), C41(H41), C28(H28), C47(H47),
  C58(H58), C50(H50), C43(H43), C44(H44)
2.b Idealised Me refined as rotating group:
 C62(H62A,H62B,H62C), C60(H60A,H60B,H60C), C61(H61A,H61B,H61C)
;
_atom_sites_solution_hydrogens   geom
_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 0.25824(4) 0.90490(3) 0.74785(2) 0.02655(11) Uani 1 1 d . . . . .
Zn2 Zn 0.19137(4) 0.99532(3) 0.90987(2) 0.02477(11) Uani 1 1 d . . . . .
Zn3 Zn 0.24561(4) 0.98339(3) 0.58392(2) 0.03231(12) Uani 1 1 d . . . . .
O4 O 1.1291(2) 0.88858(17) 0.91810(11) 0.0316(6) Uani 1 1 d . . . . .
O3 O 1.1185(2) 0.91080(18) 0.82184(11) 0.0330(6) Uani 1 1 d . . . . .
O5 O 1.0495(2) 0.12931(16) 0.90689(11) 0.0335(6) Uani 1 1 d . . . . .
O1 O 0.3877(2) 0.81139(17) 0.78689(12) 0.0364(6) Uani 1 1 d . . . . .
O7 O 0.2221(3) 0.81214(19) 0.70427(13) 0.0430(7) Uani 1 1 d . . . . .
O12 O -0.6199(3) 0.92056(19) 0.66928(13) 0.0448(7) Uani 1 1 d . . . . .
O6 O 1.2156(2) 0.14671(18) 0.89696(12) 0.0386(6) Uani 1 1 d . . . . .
O2 O 0.3497(2) 0.93211(17) 0.85326(13) 0.0388(6) Uani 1 1 d . . . . .
O13 O 0.1694(2) 1.05416(17) 0.75013(12) 0.0410(7) Uani 1 1 d . . . . .
O11 O -0.5839(3) 0.8830(2) 0.57204(13) 0.0483(7) Uani 1 1 d . . . . .
O9 O 0.2341(3) 0.12255(18) 0.58928(12) 0.0423(7) Uani 1 1 d . . . . .
N2 N 0.2181(3) 0.9801(2) -0.00356(13) 0.0275(6) Uani 1 1 d . . . . .
N3 N 0.8519(3) 0.61555(19) 0.89717(13) 0.0274(6) Uani 1 1 d . . . . .
O10 O 0.0551(3) 0.1293(2) 0.59726(15) 0.0563(8) Uani 1 1 d . . . . .
O8 O 0.1543(3) 0.9120(2) 0.62941(18) 0.0658(10) Uani 1 1 d . . . . .
N1 N 0.2413(3) 0.9726(2) 0.49434(15) 0.0417(8) Uani 1 1 d . . . . .
N4 N -0.0714(3) 0.6025(2) 0.62098(15) 0.0354(7) Uani 1 1 d . . . . .
C18 C 1.0384(3) 0.2968(2) 0.90150(15) 0.0243(7) Uani 1 1 d . . . . .
C20 C 0.9141(3) 0.3428(2) 0.90962(16) 0.0283(8) Uani 1 1 d . . . . .
H20 H 0.871877 0.302382 0.916030 0.034 Uiso 1 1 calc R . . . .
C14 C 0.9403(3) 0.7232(3) 0.83702(16) 0.0310(8) Uani 1 1 d . . . . .
H14 H 0.915772 0.711995 0.804087 0.037 Uiso 1 1 calc R . . . .
C8 C 0.9159(3) 0.6786(2) 0.89179(15) 0.0259(7) Uani 1 1 d . . . . .
C17 C 1.0987(3) 0.3594(2) 0.89260(15) 0.0272(7) Uani 1 1 d . . . . .
H17 H 1.181238 0.330697 0.888050 0.033 Uiso 1 1 calc R . . . .
C12 C 1.1006(3) 0.8716(2) 0.87207(15) 0.0255(7) Uani 1 1 d . . . . .
C1 C 0.4109(3) 0.8442(2) 0.82911(17) 0.0306(8) Uani 1 1 d . . . . .
C29 C -0.0216(3) 0.4962(2) 0.61248(16) 0.0315(8) Uani 1 1 d . . . . .
C16 C 1.0375(3) 0.4643(2) 0.89040(16) 0.0279(8) Uani 1 1 d . . . . .
H16 H 1.079759 0.504772 0.883672 0.033 Uiso 1 1 calc R . . . .
C15 C 0.9140(3) 0.5093(2) 0.89813(15) 0.0244(7) Uani 1 1 d . . . . .
C5 C 0.7389(3) 0.6643(2) 0.88237(16) 0.0265(7) Uani 1 1 d . . . . .
C19 C 1.1051(3) 0.1862(2) 0.90185(15) 0.0269(7) Uani 1 1 d . . . . .
C11 C 1.0373(3) 0.8025(2) 0.87991(15) 0.0249(7) Uani 1 1 d . . . . .
N5 N 0.1037(4) 1.2225(2) 0.74818(15) 0.0539(11) Uani 1 1 d . . . . .
C21 C 0.8524(3) 0.4474(2) 0.90833(16) 0.0291(8) Uani 1 1 d . . . . .
H21 H 0.769552 0.476397 0.914293 0.035 Uiso 1 1 calc R . . . .
C22 C 0.1680(3) 0.8348(3) 0.66232(19) 0.0376(9) Uani 1 1 d . . . . .
C4 C 0.7100(3) 0.6306(2) 0.83583(17) 0.0319(8) Uani 1 1 d . . . . .
H4 H 0.762920 0.569356 0.815452 0.038 Uiso 1 1 calc R . . . .
C2 C 0.5234(3) 0.7791(2) 0.84893(16) 0.0284(7) Uani 1 1 d . . . . .
C31 C 0.1471(4) 0.3359(3) 0.58767(16) 0.0348(8) Uani 1 1 d . . . . .
H31 H 0.229747 0.298768 0.576291 0.042 Uiso 1 1 calc R . . . .
C39 C -0.4277(3) 0.7964(2) 0.62194(16) 0.0308(8) Uani 1 1 d . . . . .
C3 C 0.6031(3) 0.6876(2) 0.81958(16) 0.0308(8) Uani 1 1 d . . . . .
H3 H 0.584639 0.663986 0.788492 0.037 Uiso 1 1 calc R . . . .
C36 C -0.1937(3) 0.6642(2) 0.62177(17) 0.0297(8) Uani 1 1 d . . . . .
C37 C -0.2657(4) 0.7269(3) 0.67129(17) 0.0365(9) Uani 1 1 d . . . . .
H37 H -0.235293 0.725619 0.704668 0.044 Uiso 1 1 calc R . . . .
C13 C 1.0011(3) 0.7847(3) 0.83075(15) 0.0296(8) Uani 1 1 d . . . . .
H13 H 1.017767 0.814186 0.793564 0.036 Uiso 1 1 calc R . . . .
C30 C 0.1007(4) 0.4403(2) 0.59361(16) 0.0334(8) Uani 1 1 d . . . . .
H30 H 0.151751 0.473046 0.584905 0.040 Uiso 1 1 calc R . . . .
C9 C 0.9505(4) 0.6966(3) 0.94130(16) 0.0324(8) Uani 1 1 d . . . . .
H9 H 0.933606 0.667065 0.978424 0.039 Uiso 1 1 calc R . . . .
C26 C -0.0048(3) 0.6544(2) 0.63060(16) 0.0306(8) Uani 1 1 d . . . . .
C56 C 0.2858(3) 1.0173(3) 0.01475(16) 0.0326(8) Uani 1 1 d . . . . .
H56 H 0.327515 1.047770 -0.013569 0.039 Uiso 1 1 calc R . . . .
C40 C -0.5526(4) 0.8706(3) 0.62181(18) 0.0349(9) Uani 1 1 d . . . . .
C33 C 0.1237(4) 0.1720(3) 0.59414(17) 0.0377(9) Uani 1 1 d . . . . .
C54 C 0.2315(3) 0.9700(3) 0.11840(16) 0.0321(8) Uani 1 1 d . . . . .
C55 C 0.2951(4) 1.0116(3) 0.07423(17) 0.0377(9) Uani 1 1 d . . . . .
H55 H 0.344759 1.036035 0.084900 0.045 Uiso 1 1 calc R . . . .
C25 C 0.0685(4) 0.6221(3) 0.67134(17) 0.0351(9) Uani 1 1 d . . . . .
H25 H 0.078949 0.561815 0.691926 0.042 Uiso 1 1 calc R . . . .
C6 C 0.6561(3) 0.7556(3) 0.91299(18) 0.0362(9) Uani 1 1 d . . . . .
H6 H 0.673047 0.778569 0.944906 0.043 Uiso 1 1 calc R . . . .
C10 C 1.0104(3) 0.7592(3) 0.93507(16) 0.0312(8) Uani 1 1 d . . . . .
H10 H 1.032602 0.772035 0.968401 0.037 Uiso 1 1 calc R . . . .
C48 C 0.2392(4) 0.9648(3) 0.30616(18) 0.0378(9) Uani 1 1 d . . . . .
C57 C 0.1586(4) 0.9373(3) 0.03838(16) 0.0332(9) Uani 1 1 d . . . . .
H57 H 0.112193 0.910541 0.026378 0.040 Uiso 1 1 calc R . . . .
C35 C -0.0972(4) 0.4459(3) 0.62315(19) 0.0421(10) Uani 1 1 d . . . . .
H35 H -0.179791 0.482694 0.635639 0.050 Uiso 1 1 calc R . . . .
C24 C 0.1257(4) 0.6800(3) 0.68115(17) 0.0343(8) Uani 1 1 d . . . . .
H24 H 0.175146 0.657807 0.708182 0.041 Uiso 1 1 calc R . . . .
C32 C 0.0733(4) 0.2854(3) 0.59832(16) 0.0339(9) Uani 1 1 d . . . . .
C51 C 0.2349(4) 0.9685(3) 0.18306(17) 0.0365(9) Uani 1 1 d . . . . .
C38 C -0.3823(4) 0.7914(3) 0.67211(17) 0.0357(8) Uani 1 1 d . . . . .
H38 H -0.431030 0.831942 0.706477 0.043 Uiso 1 1 calc R . . . .
C7 C 0.5500(3) 0.8119(3) 0.89667(17) 0.0346(8) Uani 1 1 d . . . . .
H7 H 0.495790 0.872251 0.917690 0.042 Uiso 1 1 calc R . . . .
C52 C 0.1385(4) 0.9692(3) 0.22883(17) 0.0380(9) Uani 1 1 d . . . . .
H52 H 0.071450 0.971041 0.218244 0.046 Uiso 1 1 calc R . . . .
C27 C -0.0202(4) 0.7446(3) 0.6003(2) 0.0448(10) Uani 1 1 d . . . . .
H27 H -0.068610 0.766576 0.572802 0.054 Uiso 1 1 calc R . . . .
C23 C 0.1105(3) 0.7707(2) 0.65131(17) 0.0333(8) Uani 1 1 d . . . . .
C34 C -0.0494(4) 0.3420(3) 0.6152(2) 0.0441(10) Uani 1 1 d . . . . .
H34 H -0.100375 0.309319 0.621187 0.053 Uiso 1 1 calc R . . . .
C46 C 0.1685(4) 0.9341(3) 0.41654(17) 0.0434(10) Uani 1 1 d . . . . .
H46 H 0.118127 0.909460 0.406754 0.052 Uiso 1 1 calc R . . . .
C53 C 0.1391(4) 0.9672(3) 0.28975(18) 0.0376(9) Uani 1 1 d . . . . .
H53 H 0.073354 0.967509 0.319568 0.045 Uiso 1 1 calc R . . . .
C45 C 0.2401(4) 0.9654(3) 0.37135(18) 0.0398(10) Uani 1 1 d . . . . .
C59 C 0.1936(4) 1.1298(3) 0.74583(17) 0.0436(10) Uani 1 1 d . . . . .
C49 C 0.3343(4) 0.9644(4) 0.26123(19) 0.0553(13) Uani 1 1 d . . . . .
H49 H 0.400765 0.963825 0.271766 0.066 Uiso 1 1 calc R . . . .
C42 C -0.2385(4) 0.6659(3) 0.57212(19) 0.0453(10) Uani 1 1 d . . . . .
H42 H -0.190701 0.622561 0.538731 0.054 Uiso 1 1 calc R . . . .
C41 C -0.3547(4) 0.7322(3) 0.57247(18) 0.0431(10) Uani 1 1 d . . . . .
H41 H -0.384557 0.733911 0.538818 0.052 Uiso 1 1 calc R . . . .
C28 C 0.0371(4) 0.8015(3) 0.6115(2) 0.0450(11) Uani 1 1 d . . . . .
H28 H 0.025658 0.862380 0.591462 0.054 Uiso 1 1 calc R . . . .
C47 C 0.1710(4) 0.9393(4) 0.47658(19) 0.0503(11) Uani 1 1 d . . . . .
H47 H 0.120774 0.918349 0.506283 0.060 Uiso 1 1 calc R . . . .
C58 C 0.1633(4) 0.9312(3) 0.09840(17) 0.0376(9) Uani 1 1 d . . . . .
H58 H 0.120442 0.900795 0.125922 0.045 Uiso 1 1 calc R . . . .
C62 C -0.0186(5) 1.2298(3) 0.7571(2) 0.0634(14) Uani 1 1 d . . . . .
H62A H -0.020959 1.191461 0.725458 0.095 Uiso 1 1 calc GR . . . .
H62B H -0.073040 1.299752 0.755678 0.095 Uiso 1 1 calc GR . . . .
H62C H -0.041579 1.203032 0.795954 0.095 Uiso 1 1 calc GR . . . .
C50 C 0.3336(4) 0.9649(4) 0.19987(19) 0.0542(13) Uani 1 1 d . . . . .
H50 H 0.400282 0.962714 0.170087 0.065 Uiso 1 1 calc R . . . .
C43 C 0.3089(6) 1.0029(4) 0.4510(2) 0.0715(17) Uani 1 1 d . . . . .
H43 H 0.357848 1.027589 0.462224 0.086 Uiso 1 1 calc R . . . .
C44 C 0.3127(5) 1.0011(4) 0.3902(2) 0.0699(17) Uani 1 1 d . . . . .
H44 H 0.363357 1.023417 0.361804 0.084 Uiso 1 1 calc R . . . .
C60 C 0.3184(5) 1.1179(4) 0.7382(2) 0.0621(14) Uani 1 1 d . . . . .
H60A H 0.366802 1.050094 0.748391 0.093 Uiso 1 1 calc GR . . . .
H60B H 0.319104 1.165826 0.764501 0.093 Uiso 1 1 calc GR . . . .
H60C H 0.350159 1.130079 0.696643 0.093 Uiso 1 1 calc GR . . . .
C61 C 0.1219(6) 1.3164(3) 0.7429(2) 0.079(2) Uani 1 1 d . . . . .
H61A H 0.084485 1.353881 0.780858 0.119 Uiso 1 1 calc GR . . . .
H61B H 0.086877 1.356913 0.711390 0.119 Uiso 1 1 calc GR . . . .
H61C H 0.206136 1.299804 0.732837 0.119 Uiso 1 1 calc GR . . . .


_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 O3 2.088(3) 1_455 ?
Zn1 O1 1.993(2) . ?
Zn1 O7 1.997(2) . ?
Zn1 O12 2.111(3) 1_655 ?
Zn1 O13 1.973(2) . ?
Zn2 O4 1.993(2) 1_455 ?
Zn2 O5 2.027(2) 1_465 ?
Zn2 O6 2.330(2) 1_465 ?
Zn2 O2 1.966(3) . ?
Zn2 N2 2.057(3) 1_556 ?
Zn2 C19 2.522(3) 1_465 ?
Zn3 O11 1.996(3) 1_655 ?
Zn3 O9 1.976(2) 1_565 ?
Zn3 O10 2.414(3) 1_565 ?
Zn3 O8 1.926(3) . ?
Zn3 N1 2.070(3) . ?
Zn3 C33 2.509(4) 1_565 ?
O4 C12 1.264(4) . ?
O3 C12 1.242(4) . ?
O5 C19 1.277(4) . ?
O1 C1 1.255(4) . ?
O7 C22 1.254(4) . ?
O12 C40 1.250(5) . ?
O6 C19 1.248(4) . ?
O2 C1 1.265(4) . ?
O13 C59 1.250(4) . ?
O11 C40 1.265(4) . ?
O9 C33 1.256(5) . ?
N2 C56 1.349(4) . ?
N2 C57 1.339(4) . ?
N3 C8 1.439(4) . ?
N3 C15 1.406(4) . ?
N3 C5 1.420(4) . ?
O10 C33 1.251(5) . ?
O8 C22 1.266(4) . ?
N1 C47 1.332(5) . ?
N1 C43 1.310(6) . ?
N4 C29 1.408(4) . ?
N4 C36 1.423(4) . ?
N4 C26 1.411(4) . ?
C18 C20 1.397(5) . ?
C18 C17 1.389(4) . ?
C18 C19 1.465(4) . ?
C20 C21 1.385(4) . ?
C14 C8 1.378(5) . ?
C14 C13 1.385(4) . ?
C8 C9 1.387(4) . ?
C17 C16 1.389(4) . ?
C12 C11 1.503(4) . ?
C1 C2 1.499(4) . ?
C29 C30 1.381(5) . ?
C29 C35 1.399(5) . ?
C16 C15 1.388(5) . ?
C15 C21 1.393(4) . ?
C5 C4 1.388(5) . ?
C5 C6 1.399(5) . ?
C11 C13 1.392(4) . ?
C11 C10 1.383(4) . ?
N5 C59 1.340(6) . ?
N5 C62 1.471(6) . ?
N5 C61 1.467(5) . ?
C22 C23 1.473(5) . ?
C4 C3 1.383(4) . ?
C2 C3 1.381(5) . ?
C2 C7 1.388(5) . ?
C31 C30 1.379(5) . ?
C31 C32 1.383(5) . ?
C39 C40 1.494(5) . ?
C39 C38 1.385(5) . ?
C39 C41 1.383(5) . ?
C36 C37 1.371(5) . ?
C36 C42 1.381(5) . ?
C37 C38 1.372(5) . ?
C9 C10 1.390(4) . ?
C26 C25 1.390(4) . ?
C26 C27 1.386(5) . ?
C56 C55 1.378(5) . ?
C33 C32 1.494(5) . ?
C54 C55 1.385(5) . ?
C54 C51 1.478(5) . ?
C54 C58 1.388(5) . ?
C25 C24 1.384(5) . ?
C6 C7 1.373(5) . ?
C48 C53 1.399(5) . ?
C48 C45 1.484(5) . ?
C48 C49 1.367(6) . ?
C57 C58 1.373(5) . ?
C35 C34 1.377(5) . ?
C24 C23 1.389(5) . ?
C32 C34 1.384(6) . ?
C51 C52 1.387(6) . ?
C51 C50 1.379(5) . ?
C52 C53 1.384(5) . ?
C27 C28 1.384(5) . ?
C23 C28 1.375(5) . ?
C46 C45 1.372(6) . ?
C46 C47 1.382(5) . ?
C45 C44 1.394(5) . ?
C59 C60 1.485(7) . ?
C49 C50 1.395(5) . ?
C42 C41 1.376(5) . ?
C43 C44 1.371(6) . ?

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
O3 Zn1 O12 171.10(10) 1_455 1_655 ?
O1 Zn1 O3 94.83(10) . 1_455 ?
O1 Zn1 O7 104.23(10) . . ?
O1 Zn1 O12 93.42(11) . 1_655 ?
O7 Zn1 O3 88.96(11) . 1_455 ?
O7 Zn1 O12 92.26(12) . 1_655 ?
O13 Zn1 O3 84.20(10) . 1_455 ?
O13 Zn1 O1 132.70(11) . . ?
O13 Zn1 O7 122.99(12) . . ?
O13 Zn1 O12 87.74(10) . 1_655 ?
O4 Zn2 O5 105.89(10) 1_455 1_465 ?
O4 Zn2 O6 165.38(10) 1_455 1_465 ?
O4 Zn2 N2 94.89(10) 1_455 1_556 ?
O4 Zn2 C19 136.07(11) 1_455 1_465 ?
O5 Zn2 O6 59.62(9) 1_465 1_465 ?
O5 Zn2 N2 108.15(11) 1_465 1_556 ?
O5 Zn2 C19 30.18(10) 1_465 1_465 ?
O6 Zn2 C19 29.48(10) 1_465 1_465 ?
O2 Zn2 O4 103.36(10) . 1_455 ?
O2 Zn2 O5 131.14(11) . 1_465 ?
O2 Zn2 O6 86.81(10) . 1_465 ?
O2 Zn2 N2 107.34(12) . 1_556 ?
O2 Zn2 C19 110.75(11) . 1_465 ?
N2 Zn2 O6 91.99(10) 1_556 1_465 ?
N2 Zn2 C19 100.33(10) 1_556 1_465 ?
O11 Zn3 O10 168.77(11) 1_655 1_565 ?
O11 Zn3 N1 94.20(13) 1_655 . ?
O11 Zn3 C33 139.41(13) 1_655 1_565 ?
O9 Zn3 O11 109.86(12) 1_565 1_655 ?
O9 Zn3 O10 58.93(11) 1_565 1_565 ?
O9 Zn3 N1 102.38(12) 1_565 . ?
O9 Zn3 C33 29.58(12) 1_565 1_565 ?
O10 Zn3 C33 29.37(11) 1_565 1_565 ?
O8 Zn3 O11 104.60(13) . 1_655 ?
O8 Zn3 O9 133.76(14) . 1_565 ?
O8 Zn3 O10 85.33(12) . 1_565 ?
O8 Zn3 N1 104.89(15) . . ?
O8 Zn3 C33 110.88(14) . 1_565 ?
N1 Zn3 O10 88.16(12) . 1_565 ?
N1 Zn3 C33 95.16(12) . 1_565 ?
C12 O4 Zn2 116.4(2) . 1_655 ?
C12 O3 Zn1 140.7(2) . 1_655 ?
C19 O5 Zn2 96.9(2) . 1_645 ?
C1 O1 Zn1 119.7(2) . . ?
C22 O7 Zn1 127.0(2) . . ?
C40 O12 Zn1 138.3(2) . 1_455 ?
C19 O6 Zn2 83.82(19) . 1_645 ?
C1 O2 Zn2 133.3(2) . . ?
C59 O13 Zn1 137.1(3) . . ?
C40 O11 Zn3 109.9(3) . 1_455 ?
C33 O9 Zn3 99.4(2) . 1_545 ?
C56 N2 Zn2 123.6(2) . 1_554 ?
C57 N2 Zn2 118.6(2) . 1_554 ?
C57 N2 C56 117.6(3) . . ?
C15 N3 C8 119.7(3) . . ?
C15 N3 C5 123.0(2) . . ?
C5 N3 C8 114.5(2) . . ?
C33 O10 Zn3 79.5(2) . 1_545 ?
C22 O8 Zn3 139.9(3) . . ?
C47 N1 Zn3 124.8(3) . . ?
C43 N1 Zn3 119.4(3) . . ?
C43 N1 C47 115.8(3) . . ?
C29 N4 C36 121.6(3) . . ?
C29 N4 C26 122.6(3) . . ?
C26 N4 C36 115.7(3) . . ?
C20 C18 C19 122.0(3) . . ?
C17 C18 C20 117.9(3) . . ?
C17 C18 C19 120.1(3) . . ?
C21 C20 C18 121.4(3) . . ?
C8 C14 C13 120.4(3) . . ?
C14 C8 N3 119.2(3) . . ?
C14 C8 C9 120.0(3) . . ?
C9 C8 N3 120.8(3) . . ?
C18 C17 C16 121.0(3) . . ?
O4 C12 C11 117.3(3) . . ?
O3 C12 O4 123.9(3) . . ?
O3 C12 C11 118.7(3) . . ?
O1 C1 O2 124.0(3) . . ?
O1 C1 C2 118.4(3) . . ?
O2 C1 C2 117.4(3) . . ?
C30 C29 N4 121.4(3) . . ?
C30 C29 C35 119.1(3) . . ?
C35 C29 N4 119.6(3) . . ?
C15 C16 C17 120.7(3) . . ?
C16 C15 N3 120.6(3) . . ?
C16 C15 C21 118.8(3) . . ?
C21 C15 N3 120.6(3) . . ?
C4 C5 N3 123.5(3) . . ?
C4 C5 C6 118.3(3) . . ?
C6 C5 N3 118.0(3) . . ?
O5 C19 Zn2 52.92(16) . 1_645 ?
O5 C19 C18 119.5(3) . . ?
O6 C19 Zn2 66.70(17) . 1_645 ?
O6 C19 O5 119.5(3) . . ?
O6 C19 C18 121.0(3) . . ?
C18 C19 Zn2 171.8(3) . 1_645 ?
C13 C11 C12 118.9(3) . . ?
C10 C11 C12 121.9(3) . . ?
C10 C11 C13 119.1(3) . . ?
C59 N5 C62 118.3(3) . . ?
C59 N5 C61 122.9(5) . . ?
C61 N5 C62 118.8(4) . . ?
C20 C21 C15 120.3(3) . . ?
O7 C22 O8 124.9(3) . . ?
O7 C22 C23 118.9(3) . . ?
O8 C22 C23 116.1(3) . . ?
C3 C4 C5 120.5(3) . . ?
C3 C2 C1 121.1(3) . . ?
C3 C2 C7 119.1(3) . . ?
C7 C2 C1 119.8(3) . . ?
C30 C31 C32 121.3(4) . . ?
C38 C39 C40 120.0(3) . . ?
C41 C39 C40 121.4(3) . . ?
C41 C39 C38 118.6(3) . . ?
C2 C3 C4 120.8(3) . . ?
C37 C36 N4 119.2(3) . . ?
C37 C36 C42 119.8(3) . . ?
C42 C36 N4 120.9(3) . . ?
C36 C37 C38 120.7(3) . . ?
C14 C13 C11 120.2(3) . . ?
C31 C30 C29 120.1(4) . . ?
C8 C9 C10 119.6(3) . . ?
C25 C26 N4 122.8(3) . . ?
C27 C26 N4 117.3(3) . . ?
C27 C26 C25 119.7(3) . . ?
N2 C56 C55 121.8(3) . . ?
O12 C40 O11 122.7(4) . . ?
O12 C40 C39 119.7(3) . . ?
O11 C40 C39 117.6(4) . . ?
O9 C33 Zn3 50.98(17) . 1_545 ?
O9 C33 C32 118.3(4) . . ?
O10 C33 Zn3 71.1(2) . 1_545 ?
O10 C33 O9 122.0(3) . . ?
O10 C33 C32 119.6(4) . . ?
C32 C33 Zn3 169.2(3) . 1_545 ?
C55 C54 C51 121.8(3) . . ?
C55 C54 C58 116.0(3) . . ?
C58 C54 C51 122.2(3) . . ?
C56 C55 C54 121.1(3) . . ?
C24 C25 C26 119.7(3) . . ?
C7 C6 C5 121.0(3) . . ?
C11 C10 C9 120.8(3) . . ?
C53 C48 C45 120.2(4) . . ?
C49 C48 C53 118.8(3) . . ?
C49 C48 C45 121.0(3) . . ?
N2 C57 C58 122.7(3) . . ?
C34 C35 C29 120.0(4) . . ?
C25 C24 C23 121.1(3) . . ?
C31 C32 C33 121.3(4) . . ?
C31 C32 C34 118.5(3) . . ?
C34 C32 C33 120.2(4) . . ?
C52 C51 C54 120.5(3) . . ?
C50 C51 C54 121.6(4) . . ?
C50 C51 C52 118.0(3) . . ?
C37 C38 C39 120.3(4) . . ?
C6 C7 C2 120.3(3) . . ?
C53 C52 C51 121.9(3) . . ?
C28 C27 C26 119.3(3) . . ?
C24 C23 C22 121.9(3) . . ?
C28 C23 C22 119.9(3) . . ?
C28 C23 C24 118.2(3) . . ?
C35 C34 C32 121.0(4) . . ?
C45 C46 C47 120.0(4) . . ?
C52 C53 C48 119.5(4) . . ?
C46 C45 C48 122.8(3) . . ?
C46 C45 C44 116.0(4) . . ?
C44 C45 C48 121.1(4) . . ?
O13 C59 N5 118.3(4) . . ?
O13 C59 C60 121.1(4) . . ?
N5 C59 C60 120.6(4) . . ?
C48 C49 C50 121.3(4) . . ?
C41 C42 C36 119.4(4) . . ?
C42 C41 C39 121.2(3) . . ?
C23 C28 C27 121.9(3) . . ?
N1 C47 C46 123.7(4) . . ?
C57 C58 C54 120.7(4) . . ?
C51 C50 C49 120.5(4) . . ?
N1 C43 C44 124.9(4) . . ?
C43 C44 C45 119.5(4) . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.500 0.500 -0.911 1294.3 140.2 ?
2 0.146 0.180 0.271 8.4 0.0 ?
3 0.854 0.820 0.729 8.4 0.0 ?

_olex2_submission_special_instructions 'No special instructions were received'
