# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# 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_a170502d_sq
_database_code_depnum_ccdc_archive 'CCDC 2059633'
loop_
_audit_author_name
_audit_author_address
'yujuan zhang'
;University
China
;
_audit_update_record             
;
2021-01-29 deposited with the CCDC.	2021-12-01 downloaded from the CCDC.
;
_audit_creation_date             2020-05-30
_audit_creation_method           
;
Olex2 1.3-alpha
(compiled 2020.05.22 svn.r1d9e7f8d for OlexSys, GUI svn.r6115)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C42 H24 N2 O20 Zn5'
_chemical_formula_sum            'C42 H24 N2 O20 Zn5'
_chemical_formula_weight         1203.48
_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           56
_space_group_name_H-M_alt        'P c c n'
_space_group_name_Hall           '-P 2ab 2ac'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y+1/2, z'
'x+1/2, -y, -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, -y-1/2, z-1/2'

_cell_length_a                   12.1968(5)
_cell_length_b                   17.0026(11)
_cell_length_c                   29.4902(16)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     6115.6(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    6158
_cell_measurement_temperature    133.5(8)
_cell_measurement_theta_max      28.0460
_cell_measurement_theta_min      3.6160
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.994
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.85825
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43f (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.307
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2400
_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  0.0494
_diffrn_reflns_av_unetI/netI     0.0598
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.898
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            28322
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.898
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.590
_diffrn_reflns_theta_min         3.444
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      133.5(8)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2740
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.898
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     35.00  92.00   1.00   17.90    --   11.08-178.00 -90.00   57
  2  ω    -14.00  69.00   1.00   17.90    --   11.08  57.00-180.00   83
  3  ω    -48.00  -9.00   1.00   17.90    --   11.08 -19.00 150.00   39
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0237319000
_diffrn_orient_matrix_UB_12      -0.0380336000
_diffrn_orient_matrix_UB_13      -0.0006795000
_diffrn_orient_matrix_UB_21      0.0275769000
_diffrn_orient_matrix_UB_22      0.0077622000
_diffrn_orient_matrix_UB_23      0.0207150000
_diffrn_orient_matrix_UB_31      -0.0454020000
_diffrn_orient_matrix_UB_32      -0.0152407000
_diffrn_orient_matrix_UB_33      0.0121991000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5647
_reflns_number_total             7722
_reflns_odcompleteness_completeness 99.63
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         0.577
_refine_diff_density_min         -0.506
_refine_diff_density_rms         0.089
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     332
_refine_ls_number_reflns         7722
_refine_ls_number_restraints     57
_refine_ls_R_factor_all          0.0626
_refine_ls_R_factor_gt           0.0411
_refine_ls_restrained_S_all      1.016
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0377P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0814
_refine_ls_wR_factor_ref         0.0873
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H) groups, All O(H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(O10) \\sim Ueq, Uanis(C18) \\sim Ueq, Uanis(C18A) \\sim Ueq, Uanis(O10A)
\\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
3. Rigid body (RIGU) restrains
 O10, C18, C18A, O10A, C17, O8
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
4. Others
 Sof(C18A)=Sof(O10A)=1-FVAR(1)
 Sof(O10)=Sof(C18)=FVAR(1)
5.a Riding coordinates:
 O1(H1)
5.b Rotating group:
 O9(H9A,H9B)
5.c Aromatic/amide H refined with riding coordinates:
 C4(H4), C6(H6), C10(H10), C11(H11), C14(H14), C15(H15), C19(H19), C20(H20),
 C21(H21)
;
_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 0.49790(2) 0.65559(2) 0.12095(2) 0.01402(8) Uani 1 1 d . . . . .
Zn2 Zn 0.250000 0.750000 0.09358(2) 0.01619(10) Uani 1 2 d S T P . .
Zn3 Zn 0.23411(2) 0.59222(2) 0.14560(2) 0.01669(8) Uani 1 1 d . . . . .
O1 O 0.33324(12) 0.65239(10) 0.10636(6) 0.0152(4) Uani 1 1 d . . . . .
H1 H 0.329634 0.625700 0.081275 0.023 Uiso 1 1 d R U . . .
O2 O 0.64860(13) 0.30956(10) 0.34476(6) 0.0178(4) Uani 1 1 d . . . . .
O3 O 0.48577(13) 0.24349(10) 0.43009(6) 0.0193(4) Uani 1 1 d . . . . .
O4 O 0.64556(12) 0.30036(11) 0.45011(6) 0.0216(4) Uani 1 1 d . . . . .
O5 O 0.47848(14) 0.56862(12) 0.17371(7) 0.0259(5) Uani 1 1 d . . . . .
O6 O 0.49731(13) 0.24077(11) 0.32906(6) 0.0207(4) Uani 1 1 d . . . . .
O7 O 0.30584(13) 0.54810(12) 0.19716(6) 0.0252(5) Uani 1 1 d . . . . .
O8 O 0.35554(14) 0.52152(12) 0.60939(6) 0.0262(5) Uani 1 1 d . . . . .
O9 O 0.50982(15) 0.55856(12) 0.07370(8) 0.0366(6) Uani 1 1 d . . . . .
H9A H 0.447667 0.533073 0.073092 0.055 Uiso 1 1 d R U . . .
H9B H 0.556965 0.524180 0.083977 0.055 Uiso 1 1 d R U . . .
O10 O 0.2068(9) 0.4950(18) 0.5737(10) 0.049(5) Uani 0.52(7) 1 d . U P A 1
N1 N 0.17175(16) 0.35340(12) 0.37663(7) 0.0157(5) Uani 1 1 d . . . . .
C1 C 0.55505(19) 0.30059(16) 0.32561(9) 0.0169(6) Uani 1 1 d . . . . .
C2 C 0.40979(19) 0.53653(16) 0.19820(9) 0.0176(6) Uani 1 1 d . . . . .
C3 C 0.33236(18) 0.37265(15) 0.42277(9) 0.0152(5) Uani 1 1 d . . . . .
C4 C 0.39198(19) 0.38758(15) 0.38381(9) 0.0167(6) Uani 1 1 d . . . . .
H4 H 0.467299 0.401125 0.386327 0.020 Uiso 1 1 calc R U . . .
C5 C 0.54196(19) 0.29328(16) 0.45047(9) 0.0169(6) Uani 1 1 d . . . . .
C6 C 0.23175(19) 0.36686(15) 0.33945(9) 0.0178(6) Uani 1 1 d . . . . .
H6 H 0.196566 0.365234 0.310721 0.021 Uiso 1 1 calc R U . . .
C7 C 0.34440(18) 0.38326(15) 0.34109(9) 0.0162(5) Uani 1 1 d . . . . .
C8 C 0.37963(19) 0.38209(15) 0.46857(9) 0.0186(6) Uani 1 1 d . . . . .
C9 C 0.41133(19) 0.39976(15) 0.30021(9) 0.0172(6) Uani 1 1 d . . . . .
C10 C 0.22110(19) 0.35470(15) 0.41740(9) 0.0164(6) Uani 1 1 d . . . . .
H10 H 0.178786 0.342972 0.443586 0.020 Uiso 1 1 calc R U . . .
C11 C 0.37761(19) 0.45454(16) 0.26807(9) 0.0189(6) Uani 1 1 d . . . . .
H11 H 0.306414 0.476838 0.270366 0.023 Uiso 1 1 calc R U . . .
C12 C 0.51623(19) 0.36528(15) 0.29521(9) 0.0184(6) Uani 1 1 d . . . . .
C13 C 0.48208(19) 0.35079(16) 0.48075(9) 0.0183(6) Uani 1 1 d . . . . .
C14 C 0.32499(19) 0.42915(17) 0.50034(10) 0.0234(6) Uani 1 1 d . . . . .
H14 H 0.255094 0.450157 0.492900 0.028 Uiso 1 1 calc R U . . .
C15 C 0.5841(2) 0.38898(16) 0.25956(9) 0.0212(6) Uani 1 1 d . . . . .
H15 H 0.654712 0.365979 0.256527 0.025 Uiso 1 1 calc R U . . .
C16 C 0.44604(19) 0.47746(16) 0.23254(9) 0.0193(6) Uani 1 1 d . . . . .
C17 C 0.3699(2) 0.44572(18) 0.54201(10) 0.0269(7) Uani 1 1 d . . . . .
C18 C 0.3066(14) 0.4887(11) 0.5798(9) 0.022(3) Uani 0.52(7) 1 d . U P A 1
C19 C 0.5288(2) 0.37047(18) 0.52240(10) 0.0273(7) Uani 1 1 d . . . . .
H19 H 0.599373 0.350777 0.529894 0.033 Uiso 1 1 calc R U . . .
C20 C 0.5509(2) 0.44486(17) 0.22876(10) 0.0224(6) Uani 1 1 d . . . . .
H20 H 0.598783 0.461162 0.205151 0.027 Uiso 1 1 calc R U . . .
C21 C 0.4742(2) 0.41811(18) 0.55300(10) 0.0286(7) Uani 1 1 d . . . . .
H21 H 0.507325 0.431804 0.581073 0.034 Uiso 1 1 calc R U . . .
C18A C 0.3064(16) 0.5031(17) 0.5694(8) 0.025(3) Uani 0.48(7) 1 d . U P A 2
O10A O 0.2112(14) 0.523(2) 0.5591(12) 0.055(5) Uani 0.48(7) 1 d . U 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 O1 2.0545(15) . ?
Zn1 O3 2.1306(18) 4_655 ?
Zn1 O5 2.1595(19) . ?
Zn1 O6 2.0672(18) 4_655 ?
Zn1 O9 2.164(2) . ?
Zn1 N1 2.127(2) 3_565 ?
Zn2 Zn3 3.0963(4) . ?
Zn2 Zn3 3.0964(4) 2_565 ?
Zn2 O1 1.9818(16) . ?
Zn2 O1 1.9817(16) 2_565 ?
Zn2 O2 2.4212(17) 3_465 ?
Zn2 O2 2.4212(17) 4_655 ?
Zn2 O4 2.0040(17) 4_655 ?
Zn2 O4 2.0040(17) 3_465 ?
Zn3 O1 1.9615(16) . ?
Zn3 O2 1.9893(17) 3_465 ?
Zn3 O7 1.9080(18) . ?
Zn3 O8 1.9444(18) 7_655 ?
O1 H1 0.8691 . ?
O2 C1 1.282(3) . ?
O3 C5 1.244(3) . ?
O4 C5 1.269(3) . ?
O5 C2 1.233(3) . ?
O6 C1 1.241(3) . ?
O7 C2 1.283(3) . ?
O8 C18 1.196(19) . ?
O8 C18A 1.358(19) . ?
O9 H9A 0.8733 . ?
O9 H9B 0.8742 . ?
O10 C18 1.234(17) . ?
N1 C6 1.338(3) . ?
N1 C10 1.345(3) . ?
C1 C12 1.496(4) . ?
C2 C16 1.493(4) . ?
C3 C4 1.383(4) . ?
C3 C8 1.477(4) . ?
C3 C10 1.400(3) . ?
C4 H4 0.9500 . ?
C4 C7 1.389(3) . ?
C5 C13 1.512(4) . ?
C6 H6 0.9500 . ?
C6 C7 1.403(3) . ?
C7 C9 1.483(4) . ?
C8 C13 1.405(3) . ?
C8 C14 1.401(4) . ?
C9 C11 1.391(4) . ?
C9 C12 1.415(3) . ?
C10 H10 0.9500 . ?
C11 H11 0.9500 . ?
C11 C16 1.395(4) . ?
C12 C15 1.398(4) . ?
C13 C19 1.394(4) . ?
C14 H14 0.9500 . ?
C14 C17 1.375(4) . ?
C15 H15 0.9500 . ?
C15 C20 1.375(4) . ?
C16 C20 1.399(3) . ?
C17 C18 1.539(19) . ?
C17 C21 1.395(4) . ?
C17 C18A 1.485(18) . ?
C19 H19 0.9500 . ?
C19 C21 1.383(4) . ?
C20 H20 0.9500 . ?
C21 H21 0.9500 . ?
C18A O10A 1.246(19) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Zn1 O3 87.82(6) . 4_655 ?
O1 Zn1 O5 91.46(7) . . ?
O1 Zn1 O6 101.27(7) . 4_655 ?
O1 Zn1 O9 84.87(7) . . ?
O1 Zn1 N1 168.38(8) . 3_565 ?
O3 Zn1 O5 178.44(7) 4_655 . ?
O3 Zn1 O9 94.22(8) 4_655 . ?
O5 Zn1 O9 87.09(9) . . ?
O6 Zn1 O3 90.55(7) 4_655 4_655 ?
O6 Zn1 O5 88.23(8) 4_655 . ?
O6 Zn1 O9 172.37(8) 4_655 . ?
O6 Zn1 N1 89.90(7) 4_655 3_565 ?
N1 Zn1 O3 88.90(7) 3_565 4_655 ?
N1 Zn1 O5 92.07(7) 3_565 . ?
N1 Zn1 O9 84.25(8) 3_565 . ?
Zn3 Zn2 Zn3 120.604(19) . 2_565 ?
O1 Zn2 Zn3 38.03(5) . . ?
O1 Zn2 Zn3 126.82(5) 2_565 . ?
O1 Zn2 Zn3 38.03(5) 2_565 2_565 ?
O1 Zn2 Zn3 126.82(5) . 2_565 ?
O1 Zn2 O1 158.07(10) 2_565 . ?
O1 Zn2 O2 76.62(6) . 3_465 ?
O1 Zn2 O2 86.89(6) 2_565 3_465 ?
O1 Zn2 O2 76.62(6) 2_565 4_655 ?
O1 Zn2 O2 86.89(6) . 4_655 ?
O1 Zn2 O4 95.17(7) 2_565 4_655 ?
O1 Zn2 O4 98.89(7) . 4_655 ?
O1 Zn2 O4 98.89(7) 2_565 3_465 ?
O1 Zn2 O4 95.17(7) . 3_465 ?
O2 Zn2 Zn3 39.96(4) 4_655 2_565 ?
O2 Zn2 Zn3 91.28(4) 3_465 2_565 ?
O2 Zn2 Zn3 39.96(4) 3_465 . ?
O2 Zn2 Zn3 91.28(4) 4_655 . ?
O2 Zn2 O2 82.63(8) 4_655 3_465 ?
O4 Zn2 Zn3 136.76(5) 4_655 . ?
O4 Zn2 Zn3 84.75(6) 4_655 2_565 ?
O4 Zn2 Zn3 136.76(5) 3_465 2_565 ?
O4 Zn2 Zn3 84.75(6) 3_465 . ?
O4 Zn2 O2 88.82(7) 3_465 3_465 ?
O4 Zn2 O2 170.51(6) 3_465 4_655 ?
O4 Zn2 O2 170.51(6) 4_655 3_465 ?
O4 Zn2 O2 88.82(7) 4_655 4_655 ?
O4 Zn2 O4 99.98(10) 3_465 4_655 ?
O1 Zn3 Zn2 38.49(5) . . ?
O1 Zn3 O2 88.27(7) . 3_465 ?
O2 Zn3 Zn2 51.42(5) 3_465 . ?
O7 Zn3 Zn2 134.97(6) . . ?
O7 Zn3 O1 113.11(7) . . ?
O7 Zn3 O2 117.16(8) . 3_465 ?
O7 Zn3 O8 116.90(9) . 7_655 ?
O8 Zn3 Zn2 107.39(6) 7_655 . ?
O8 Zn3 O1 110.19(8) 7_655 . ?
O8 Zn3 O2 107.62(8) 7_655 3_465 ?
Zn1 O1 H1 104.0 . . ?
Zn2 O1 Zn1 121.23(8) . . ?
Zn2 O1 H1 104.4 . . ?
Zn3 O1 Zn1 119.53(8) . . ?
Zn3 O1 Zn2 103.48(7) . . ?
Zn3 O1 H1 101.5 . . ?
Zn3 O2 Zn2 88.62(6) 3_565 3_565 ?
C1 O2 Zn2 137.36(16) . 3_565 ?
C1 O2 Zn3 129.00(17) . 3_565 ?
C5 O3 Zn1 140.11(15) . 4_645 ?
C5 O4 Zn2 126.71(17) . 3_565 ?
C2 O5 Zn1 143.06(16) . . ?
C1 O6 Zn1 128.06(17) . 4_645 ?
C2 O7 Zn3 122.16(18) . . ?
C18 O8 Zn3 114.1(8) . 7_656 ?
Zn1 O9 H9A 109.5 . . ?
Zn1 O9 H9B 109.3 . . ?
H9A O9 H9B 104.3 . . ?
C6 N1 Zn1 125.79(17) . 3_465 ?
C6 N1 C10 119.0(2) . . ?
C10 N1 Zn1 114.67(16) . 3_465 ?
O2 C1 C12 117.3(2) . . ?
O6 C1 O2 124.5(2) . . ?
O6 C1 C12 118.2(2) . . ?
O5 C2 O7 126.1(2) . . ?
O5 C2 C16 119.6(2) . . ?
O7 C2 C16 114.3(2) . . ?
C4 C3 C8 122.3(2) . . ?
C4 C3 C10 117.1(2) . . ?
C10 C3 C8 120.4(2) . . ?
C3 C4 H4 119.2 . . ?
C3 C4 C7 121.6(2) . . ?
C7 C4 H4 119.2 . . ?
O3 C5 O4 127.5(2) . . ?
O3 C5 C13 117.3(2) . . ?
O4 C5 C13 115.1(2) . . ?
N1 C6 H6 118.6 . . ?
N1 C6 C7 122.8(2) . . ?
C7 C6 H6 118.6 . . ?
C4 C7 C6 116.8(2) . . ?
C4 C7 C9 119.8(2) . . ?
C6 C7 C9 123.3(2) . . ?
C13 C8 C3 122.7(2) . . ?
C14 C8 C3 119.2(2) . . ?
C14 C8 C13 117.9(2) . . ?
C11 C9 C7 121.2(2) . . ?
C11 C9 C12 118.3(2) . . ?
C12 C9 C7 120.3(2) . . ?
N1 C10 C3 122.6(2) . . ?
N1 C10 H10 118.7 . . ?
C3 C10 H10 118.7 . . ?
C9 C11 H11 119.3 . . ?
C9 C11 C16 121.5(2) . . ?
C16 C11 H11 119.3 . . ?
C9 C12 C1 121.9(2) . . ?
C15 C12 C1 118.4(2) . . ?
C15 C12 C9 119.6(2) . . ?
C8 C13 C5 121.6(2) . . ?
C19 C13 C5 118.5(2) . . ?
C19 C13 C8 119.8(2) . . ?
C8 C14 H14 119.1 . . ?
C17 C14 C8 121.7(2) . . ?
C17 C14 H14 119.1 . . ?
C12 C15 H15 119.3 . . ?
C20 C15 C12 121.4(2) . . ?
C20 C15 H15 119.3 . . ?
C11 C16 C2 121.3(2) . . ?
C11 C16 C20 119.8(2) . . ?
C20 C16 C2 118.9(2) . . ?
C14 C17 C18 122.9(8) . . ?
C14 C17 C21 120.2(3) . . ?
C14 C17 C18A 114.4(9) . . ?
C21 C17 C18 116.7(8) . . ?
C21 C17 C18A 124.8(8) . . ?
O8 C18 O10 123.9(15) . . ?
O8 C18 C17 119.9(12) . . ?
O10 C18 C17 115.5(14) . . ?
C13 C19 H19 119.4 . . ?
C21 C19 C13 121.2(2) . . ?
C21 C19 H19 119.4 . . ?
C15 C20 C16 119.4(2) . . ?
C15 C20 H20 120.3 . . ?
C16 C20 H20 120.3 . . ?
C17 C21 H21 120.5 . . ?
C19 C21 C17 119.0(3) . . ?
C19 C21 H21 120.5 . . ?
O8 C18A C17 113.2(15) . . ?
O10A C18A O8 124.3(16) . . ?
O10A C18A C17 121.8(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 O3 C5 O4 -10.9(5) 4_645 . . . ?
Zn1 O3 C5 C13 171.56(18) 4_645 . . . ?
Zn1 O5 C2 O7 3.1(5) . . . . ?
Zn1 O5 C2 C16 -177.7(2) . . . . ?
Zn1 O6 C1 O2 21.2(4) 4_645 . . . ?
Zn1 O6 C1 C12 -162.06(17) 4_645 . . . ?
Zn1 N1 C6 C7 170.61(19) 3_465 . . . ?
Zn1 N1 C10 C3 -169.73(19) 3_465 . . . ?
Zn2 O2 C1 O6 -18.0(4) 3_565 . . . ?
Zn2 O2 C1 C12 165.26(17) 3_565 . . . ?
Zn2 O4 C5 O3 14.7(4) 3_565 . . . ?
Zn2 O4 C5 C13 -167.69(17) 3_565 . . . ?
Zn3 O2 C1 O6 -164.48(19) 3_565 . . . ?
Zn3 O2 C1 C12 18.8(3) 3_565 . . . ?
Zn3 O7 C2 O5 20.0(4) . . . . ?
Zn3 O7 C2 C16 -159.26(18) . . . . ?
Zn3 O8 C18 O10 -3.9(16) 7_656 . . . ?
Zn3 O8 C18 C17 166.4(12) 7_656 . . . ?
Zn3 O8 C18A C17 -176.9(14) 7_656 . . . ?
Zn3 O8 C18A O10A -6.7(19) 7_656 . . . ?
O2 C1 C12 C9 -128.3(3) . . . . ?
O2 C1 C12 C15 55.1(3) . . . . ?
O3 C5 C13 C8 -38.0(4) . . . . ?
O3 C5 C13 C19 139.6(3) . . . . ?
O4 C5 C13 C8 144.1(3) . . . . ?
O4 C5 C13 C19 -38.2(4) . . . . ?
O5 C2 C16 C11 163.7(3) . . . . ?
O5 C2 C16 C20 -16.2(4) . . . . ?
O6 C1 C12 C9 54.8(4) . . . . ?
O6 C1 C12 C15 -121.9(3) . . . . ?
O7 C2 C16 C11 -17.0(4) . . . . ?
O7 C2 C16 C20 163.1(3) . . . . ?
N1 C6 C7 C4 -2.0(4) . . . . ?
N1 C6 C7 C9 -178.8(2) . . . . ?
C1 C12 C15 C20 176.2(3) . . . . ?
C2 C16 C20 C15 -178.4(3) . . . . ?
C3 C4 C7 C6 3.1(4) . . . . ?
C3 C4 C7 C9 180.0(2) . . . . ?
C3 C8 C13 C5 -11.0(4) . . . . ?
C3 C8 C13 C19 171.4(3) . . . . ?
C3 C8 C14 C17 -174.1(3) . . . . ?
C4 C3 C8 C13 -48.2(4) . . . . ?
C4 C3 C8 C14 126.6(3) . . . . ?
C4 C3 C10 N1 -1.5(4) . . . . ?
C4 C7 C9 C11 -127.2(3) . . . . ?
C4 C7 C9 C12 46.9(4) . . . . ?
C5 C13 C19 C21 -175.2(3) . . . . ?
C6 N1 C10 C3 2.6(4) . . . . ?
C6 C7 C9 C11 49.5(4) . . . . ?
C6 C7 C9 C12 -136.4(3) . . . . ?
C7 C9 C11 C16 172.0(2) . . . . ?
C7 C9 C12 C1 11.5(4) . . . . ?
C7 C9 C12 C15 -171.9(2) . . . . ?
C8 C3 C4 C7 -175.9(2) . . . . ?
C8 C3 C10 N1 173.1(2) . . . . ?
C8 C13 C19 C21 2.5(4) . . . . ?
C8 C14 C17 C18 -172.5(10) . . . . ?
C8 C14 C17 C21 2.5(5) . . . . ?
C8 C14 C17 C18A 173.9(14) . . . . ?
C9 C11 C16 C2 -179.7(2) . . . . ?
C9 C11 C16 C20 0.2(4) . . . . ?
C9 C12 C15 C20 -0.6(4) . . . . ?
C10 N1 C6 C7 -0.7(4) . . . . ?
C10 C3 C4 C7 -1.4(4) . . . . ?
C10 C3 C8 C13 137.5(3) . . . . ?
C10 C3 C8 C14 -47.6(4) . . . . ?
C11 C9 C12 C1 -174.3(2) . . . . ?
C11 C9 C12 C15 2.4(4) . . . . ?
C11 C16 C20 C15 1.7(4) . . . . ?
C12 C9 C11 C16 -2.2(4) . . . . ?
C12 C15 C20 C16 -1.5(4) . . . . ?
C13 C8 C14 C17 1.0(4) . . . . ?
C13 C19 C21 C17 1.0(5) . . . . ?
C14 C8 C13 C5 174.1(2) . . . . ?
C14 C8 C13 C19 -3.5(4) . . . . ?
C14 C17 C18 O8 -158.4(14) . . . . ?
C14 C17 C18 O10 12.7(15) . . . . ?
C14 C17 C21 C19 -3.5(5) . . . . ?
C14 C17 C18A O8 -176.7(15) . . . . ?
C14 C17 C18A O10A 12.8(17) . . . . ?
C18 C17 C21 C19 171.8(9) . . . . ?
C21 C17 C18 O8 26(2) . . . . ?
C21 C17 C18 O10 -162.4(13) . . . . ?
C21 C17 C18A O8 -6(3) . . . . ?
C21 C17 C18A O10A -176.3(15) . . . . ?
C18A C17 C21 C19 -173.9(16) . . . . ?

_platon_squeeze_details          ?
_platon_squeeze_special_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 -0.026 0.250 0.131 657 180 ' '
2 -0.008 0.750 0.369 657 180 ' '
3 -0.023 0.250 0.631 657 180 ' '
4 -0.008 0.750 0.869 657 180 ' '

_platon_squeeze_void_probe_radius 1.20
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.168
_oxdiff_exptl_absorpt_empirical_full_min 0.793
