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

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_c2m_a_sq
_database_code_depnum_ccdc_archive 'CCDC 2020029'
loop_
_audit_author_name
_audit_author_address
'Volodymyr Bon'
;Technische Universitaet Dresden
Germany
;
_audit_update_record             
;
2020-07-29 deposited with the CCDC.	2020-11-02 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_PLAT029_c2m_a_sq            
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low .      0.861 Why?  
RESPONSE: Goniometer restriction at BL-14.2 beamline allow the data collection
using phi-scans only, which leads to incomplete datasets for the low-symmetry
crystals.
;
# end Validation Reply Form

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        'DUT-8(Zn) op'
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C30 H24 N2 O8 Zn2'
_chemical_formula_weight         671.25

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0040 0.0020 '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 0.0080 0.0040 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0140 0.0080 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.1950 1.7660 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           12
_space_group_name_H-M_alt        'C 2/m'
_space_group_name_Hall           '-C 2y'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x, -y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z'

_cell_length_a                   19.000(4)
_cell_length_b                   18.070(4)
_cell_length_c                   9.6700(19)
_cell_angle_alpha                90
_cell_angle_beta                 95.87(3)
_cell_angle_gamma                90
_cell_volume                     3302.6(11)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    423
_cell_measurement_theta_min      4.7
_cell_measurement_theta_max      23.6

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    0.675
_exptl_crystal_F_000             684
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.080
_exptl_absorpt_coefficient_mu    1.029
_shelx_estimated_absorpt_T_min   0.886
_shelx_estimated_absorpt_T_max   0.922
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.7999
_diffrn_radiation_type           synchrotron
_diffrn_source                   synchrotron
_diffrn_source_type              'BESSY BL MX-14.2'
_diffrn_radiation_monochromator  'Si 111'
_diffrn_measurement_device_type  'MX-225 CCD'
_diffrn_measurement_method       'Δφ scans'
_diffrn_reflns_number            8776
_diffrn_reflns_av_unetI/netI     0.0971
_diffrn_reflns_av_R_equivalents  0.0988
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_theta_min         1.755
_diffrn_reflns_theta_max         29.996
_diffrn_reflns_theta_full        28.681
_diffrn_measured_fraction_theta_max 0.826
_diffrn_measured_fraction_theta_full 0.861
_diffrn_reflns_Laue_measured_fraction_max 0.826
_diffrn_reflns_Laue_measured_fraction_full 0.861
_diffrn_reflns_point_group_measured_fraction_max 0.826
_diffrn_reflns_point_group_measured_fraction_full 0.861
_reflns_number_total             2895
_reflns_number_gt                2103
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       mx-cube
_computing_cell_refinement       'XDSAPP 2.0 Sparta et al., 2016'
_computing_data_reduction        'XDSAPP 2.0 Sparta et al., 2016'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          SQUEEZE
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         2895
_refine_ls_number_parameters     106
_refine_ls_number_restraints     14
_refine_ls_R_factor_all          0.1201
_refine_ls_R_factor_gt           0.1078
_refine_ls_wR_factor_ref         0.3048
_refine_ls_wR_factor_gt          0.2936
_refine_ls_goodness_of_fit_ref   1.124
_refine_ls_restrained_S_all      1.131
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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 0.50126(4) 0.500000 0.34710(10) 0.0531(4) Uani 1 2 d S T P A .
N1 N 0.4997(3) 0.500000 0.1321(8) 0.0513(16) Uani 1 2 d DS T P . .
O2 O 0.4242(3) 0.4213(3) 0.6004(5) 0.0790(14) Uani 1 1 d . . . . .
O1 O 0.4264(3) 0.4219(3) 0.3685(6) 0.0816(14) Uani 1 1 d . . . . .
C2 C 0.3463(4) 0.3425(4) 0.4652(8) 0.0739(18) Uani 1 1 d . . . . .
C6 C 0.3170(4) 0.3162(5) 0.5783(8) 0.090(2) Uani 1 1 d . . . . .
H6 H 0.333767 0.333465 0.666179 0.108 Uiso 1 1 calc R U . . .
C1 C 0.4038(4) 0.3993(4) 0.4813(8) 0.0714(18) Uani 1 1 d . . . . .
C5 C 0.2370(4) 0.2352(5) 0.4338(7) 0.090(2) Uani 1 1 d . . . . .
C3 C 0.3207(5) 0.3151(6) 0.3365(9) 0.111(3) Uani 1 1 d . . . . .
H3 H 0.339380 0.333076 0.257825 0.133 Uiso 1 1 calc R U . . .
C4 C 0.2695(6) 0.2633(6) 0.3211(10) 0.132(5) Uani 1 1 d . . . . .
H4 H 0.255286 0.245522 0.232419 0.159 Uiso 1 1 calc R U . . .
C7 C 0.5729(12) 0.500000 0.0998(18) 0.149(7) Uani 0.75 2 d S TU P A 1
H7A H 0.597299 0.456430 0.138703 0.179 Uiso 0.375 1 calc R U P A 1
H7B H 0.597299 0.543570 0.138703 0.179 Uiso 0.375 1 calc R U P A 1
C8 C 0.4283(9) 0.500000 0.0633(18) 0.154(7) Uani 0.75 2 d DS TU P A 1
H8A H 0.403494 0.543397 0.092013 0.185 Uiso 0.375 1 calc R U P A 1
H8B H 0.403494 0.456603 0.092013 0.185 Uiso 0.375 1 calc R U P A 1
C9 C 0.5041(10) 0.4275(9) 0.0809(13) 0.157(6) Uani 0.75 1 d D U P A 2
H9A H 0.467134 0.397322 0.114452 0.188 Uiso 0.75 1 calc R U P A 2
H9B H 0.549398 0.406077 0.114969 0.188 Uiso 0.75 1 calc R 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 2.029(4) . ?
Zn1 O1 2.029(4) 6_565 ?
Zn1 O2 2.034(4) 5_666 ?
Zn1 O2 2.034(4) 2_656 ?
Zn1 N1 2.076(7) . ?
Zn1 Zn1 2.962(2) 5_666 ?
N1 C9 1.406(14) 6_565 ?
N1 C9 1.406(14) . ?
N1 C8 1.448(15) . ?
N1 C7 1.46(2) . ?
O2 C1 1.242(8) . ?
O1 C1 1.280(8) . ?
C2 C6 1.363(10) . ?
C2 C3 1.381(11) . ?
C2 C1 1.494(9) . ?
C6 C5 1.379(10) 7_556 ?
C6 H6 0.9300 . ?
C5 C4 1.403(11) . ?
C5 C5 1.428(14) 7_556 ?
C3 C4 1.347(12) . ?
C3 H3 0.9300 . ?
C4 H4 0.9300 . ?
C7 C8 1.58(3) 5_665 ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C9 C9 1.56(3) 2_655 ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?

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 O1 88.1(3) . 6_565 ?
O1 Zn1 O2 159.7(2) . 5_666 ?
O1 Zn1 O2 88.1(2) 6_565 5_666 ?
O1 Zn1 O2 88.1(2) . 2_656 ?
O1 Zn1 O2 159.7(2) 6_565 2_656 ?
O2 Zn1 O2 88.7(3) 5_666 2_656 ?
O1 Zn1 N1 99.42(19) . . ?
O1 Zn1 N1 99.42(19) 6_565 . ?
O2 Zn1 N1 100.86(18) 5_666 . ?
O2 Zn1 N1 100.86(18) 2_656 . ?
O1 Zn1 Zn1 79.35(16) . 5_666 ?
O1 Zn1 Zn1 79.35(16) 6_565 5_666 ?
O2 Zn1 Zn1 80.37(15) 5_666 5_666 ?
O2 Zn1 Zn1 80.37(15) 2_656 5_666 ?
N1 Zn1 Zn1 178.26(15) . 5_666 ?
C9 N1 C9 137.5(14) 6_565 . ?
C8 N1 C7 140.5(12) . . ?
C9 N1 Zn1 110.9(7) 6_565 . ?
C9 N1 Zn1 110.9(7) . . ?
C8 N1 Zn1 112.1(9) . . ?
C7 N1 Zn1 107.4(8) . . ?
C1 O2 Zn1 126.8(4) . 5_666 ?
C1 O1 Zn1 127.5(5) . . ?
C6 C2 C3 117.6(7) . . ?
C6 C2 C1 120.7(7) . . ?
C3 C2 C1 121.7(7) . . ?
C2 C6 C5 121.8(7) . 7_556 ?
C2 C6 H6 119.1 . . ?
C5 C6 H6 119.1 7_556 . ?
O2 C1 O1 126.0(6) . . ?
O2 C1 C2 118.1(6) . . ?
O1 C1 C2 115.9(7) . . ?
C6 C5 C4 124.1(7) 7_556 . ?
C6 C5 C5 121.0(8) 7_556 7_556 ?
C4 C5 C5 114.8(8) . 7_556 ?
C4 C3 C2 122.2(8) . . ?
C4 C3 H3 118.9 . . ?
C2 C3 H3 118.9 . . ?
C3 C4 C5 122.5(8) . . ?
C3 C4 H4 118.8 . . ?
C5 C4 H4 118.8 . . ?
N1 C7 C8 107.4(14) . 5_665 ?
N1 C7 H7A 110.2 . . ?
C8 C7 H7A 110.2 5_665 . ?
N1 C7 H7B 110.2 . . ?
C8 C7 H7B 110.2 5_665 . ?
H7A C7 H7B 108.5 . . ?
N1 C8 C7 112.1(15) . 5_665 ?
N1 C8 H8A 109.2 . . ?
C7 C8 H8A 109.2 5_665 . ?
N1 C8 H8B 109.2 . . ?
C7 C8 H8B 109.2 5_665 . ?
H8A C8 H8B 107.9 . . ?
N1 C9 C9 110.5(7) . 2_655 ?
N1 C9 H9A 109.6 . . ?
C9 C9 H9A 109.6 2_655 . ?
N1 C9 H9B 109.6 . . ?
C9 C9 H9B 109.6 2_655 . ?
H9A C9 H9B 108.1 . . ?

_refine_diff_density_max         1.536
_refine_diff_density_min         -1.445
_refine_diff_density_rms         0.132



_exptl_crystal_recrystallization_method 'solvothermal synthesis'
####################################################################### 
# 
# 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_DUT-8Zn2
_database_code_depnum_ccdc_archive 'CCDC 2020030'
loop_
_audit_author_name
_audit_author_address
'Volodymyr Bon'
;Technische Universitaet Dresden
Germany
;
_audit_update_record             
;
2020-07-29 deposited with the CCDC.	2020-11-02 downloaded from the CCDC.
;
_audit_creation_date             2020-05-02
_audit_creation_method           'Materials Studio'
_symmetry_space_group_name_H-M   P1
_symmetry_Int_Tables_number      1
_symmetry_cell_setting           triclinic
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
_cell_length_a                   7.1279
_cell_length_b                   8.5505
_cell_length_c                   13.1270
_cell_angle_alpha                84.1477
_cell_angle_beta                 116.0322
_cell_angle_gamma                108.4626
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
Ni1 Zn 0.18208 0.00487 0.55104 0.00000 Uiso 1.00
Ni2 Zn 0.32119 0.45549 0.63293 0.00000 Uiso 1.00
N1 N -0.08232 -0.18392 0.59283 0.00000 Uiso 1.00
N2 N -0.38762 -0.39853 0.62496 0.00000 Uiso 1.00
C1 C -0.00815 -0.22642 0.71484 0.00000 Uiso 1.00
C2 C -0.14705 -0.33124 0.52347 0.00000 Uiso 1.00
C3 C -0.19420 -0.35395 0.73467 0.00000 Uiso 1.00
C4 C -0.45791 -0.25138 0.57710 0.00000 Uiso 1.00
C5 C -0.33014 -0.46147 0.54369 0.00000 Uiso 1.00
C6 C -0.27220 -0.12022 0.55838 0.00000 Uiso 1.00
H1 H -0.47459 -0.49588 0.46113 0.00000 Uiso 1.00
H2 H -0.27270 -0.57110 0.57857 0.00000 Uiso 1.00
H3 H -0.32877 -0.08517 0.46725 0.00000 Uiso 1.00
H4 H -0.22950 -0.00882 0.60936 0.00000 Uiso 1.00
H5 H -0.14174 -0.46452 0.77317 0.00000 Uiso 1.00
H6 H -0.23250 -0.30298 0.79572 0.00000 Uiso 1.00
H7 H -0.50388 -0.20312 0.63606 0.00000 Uiso 1.00
H8 H -0.60387 -0.28314 0.49479 0.00000 Uiso 1.00
H9 H 0.04873 -0.11459 0.76845 0.00000 Uiso 1.00
H10 H 0.13100 -0.27717 0.74146 0.00000 Uiso 1.00
H11 H -0.00659 -0.37937 0.54687 0.00000 Uiso 1.00
H12 H -0.20189 -0.30041 0.43165 0.00000 Uiso 1.00
O1 O 0.44803 0.28687 0.71439 0.00000 Uiso 1.00
O2 O 0.45273 0.04629 0.67811 0.00000 Uiso 1.00
O3 O 0.98186 0.12587 1.51807 0.00000 Uiso 1.00
O4 O 1.07266 0.38847 1.48523 0.00000 Uiso 1.00
C7 C 0.95902 0.24280 1.44923 0.00000 Uiso 1.00
C8 C 0.51340 0.16074 0.74867 0.00000 Uiso 1.00
C9 C 0.81056 0.20099 1.30970 0.00000 Uiso 1.00
C10 C 0.81430 0.35638 1.25957 0.00000 Uiso 1.00
C11 C 0.77367 0.37782 1.14414 0.00000 Uiso 1.00
C12 C 0.73118 0.24498 1.07522 0.00000 Uiso 1.00
C13 C 0.72107 0.08752 1.12238 0.00000 Uiso 1.00
C14 C 0.75725 0.06608 1.23813 0.00000 Uiso 1.00
C15 C 0.67869 -0.04515 1.05323 0.00000 Uiso 1.00
C16 C 0.63833 -0.02332 0.93771 0.00000 Uiso 1.00
C17 C 0.64204 0.13224 0.88778 0.00000 Uiso 1.00
C18 C 0.69528 0.26665 0.95965 0.00000 Uiso 1.00
H13 H 0.85926 0.46338 1.31110 0.00000 Uiso 1.00
H14 H 0.78156 0.49993 1.10944 0.00000 Uiso 1.00
H15 H 0.75640 -0.05470 1.27387 0.00000 Uiso 1.00
H16 H 0.67107 -0.16730 1.08784 0.00000 Uiso 1.00
H17 H 0.59436 -0.13000 0.88613 0.00000 Uiso 1.00
H18 H 0.69651 0.38754 0.92432 0.00000 Uiso 1.00
O5 O 0.27268 0.56148 0.71081 0.00000 Uiso 1.00
O6 O 0.01142 0.32748 0.65992 0.00000 Uiso 1.00
O7 O 0.38188 0.25959 1.47811 0.00000 Uiso 1.00
O8 O 0.16750 0.01339 1.41072 0.00000 Uiso 1.00
C19 C 0.27120 0.15984 1.39334 0.00000 Uiso 1.00
C20 C 0.14652 0.43500 0.73754 0.00000 Uiso 1.00
C21 C 0.19596 0.41351 0.86232 0.00000 Uiso 1.00
C22 C 0.29253 0.55066 0.93786 0.00000 Uiso 1.00
C23 C 0.32943 0.53290 1.05435 0.00000 Uiso 1.00
C24 C 0.27491 0.37659 1.10242 0.00000 Uiso 1.00
C25 C 0.17683 0.23681 1.03002 0.00000 Uiso 1.00
C26 C 0.13686 0.25568 0.91151 0.00000 Uiso 1.00
C27 C 0.12201 0.08075 1.07844 0.00000 Uiso 1.00
C28 C 0.15875 0.06360 1.19511 0.00000 Uiso 1.00
C29 C 0.25631 0.20100 1.27069 0.00000 Uiso 1.00
C30 C 0.31534 0.35799 1.22084 0.00000 Uiso 1.00
H19 H 0.34438 0.67286 0.90736 0.00000 Uiso 1.00
H20 H 0.40521 0.64296 1.10791 0.00000 Uiso 1.00
H21 H 0.06431 0.14573 0.85826 0.00000 Uiso 1.00
H22 H 0.04584 -0.02946 1.02503 0.00000 Uiso 1.00
H23 H 0.10614 -0.05831 1.22573 0.00000 Uiso 1.00
H24 H 0.38825 0.46808 1.27311 0.00000 Uiso 1.00
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_ccdc_geom_bond_type
Ni1 N1 2.293 . S
Ni1 O2 1.869 . S
Ni1 O3 1.896 1_454 S
Ni1 O8 1.794 1_554 S
Ni2 N2 2.098 1_665 S
Ni2 O4 1.948 1_454 S
Ni2 O5 1.638 . S
Ni2 O1 1.924 . S
N1 C1 1.495 . S
N1 C2 1.458 . S
N1 C6 1.487 . S
N2 Ni2 2.098 1_445 S
N2 C3 1.468 . S
N2 C4 1.480 . S
N2 C5 1.495 . S
C1 C3 1.531 . S
C1 H9 1.102 . S
C1 H10 1.110 . S
C2 C5 1.529 . S
C2 H11 1.110 . S
C2 H12 1.123 . S
C3 H5 1.118 . S
C3 H6 1.116 . S
C4 C6 1.536 . S
C4 H7 1.118 . S
C4 H8 1.104 . S
C5 H1 1.102 . S
C5 H2 1.117 . S
C6 H3 1.124 . S
C6 H4 1.102 . S
O1 C8 1.272 . A
O2 C8 1.252 . A
O3 Ni1 1.896 1_656 S
O3 C7 1.278 . A
O4 Ni2 1.948 1_656 S
O4 C7 1.255 . A
C7 C9 1.672 . S
C8 C17 1.678 . S
C9 C10 1.419 . D
C9 C14 1.410 . S
C10 C11 1.416 . S
C10 H13 1.071 . S
C11 C12 1.397 . D
C11 H14 1.090 . S
C12 C13 1.417 . S
C12 C18 1.426 . S
C13 C14 1.428 . D
C13 C15 1.398 . S
C14 H15 1.089 . S
C15 C16 1.418 . D
C15 H16 1.090 . S
C16 C17 1.419 . S
C16 H17 1.071 . S
C17 C18 1.409 . D
C18 H18 1.088 . S
O5 C20 1.298 . A
O6 C20 1.257 . A
O7 C19 1.259 . A
O8 Ni1 1.794 1_556 S
O8 C19 1.292 . A
C19 C29 1.577 . S
C20 C21 1.521 . S
C21 C22 1.400 . S
C21 C26 1.455 . D
C22 C23 1.434 . D
C22 H19 1.090 . S
C23 C24 1.432 . S
C23 H20 1.073 . S
C24 C25 1.393 . S
C24 C30 1.453 . D
C25 C26 1.455 . S
C25 C27 1.432 . D
C26 H21 1.072 . S
C27 C28 1.436 . S
C27 H22 1.073 . S
C28 C29 1.401 . D
C28 H23 1.090 . S
C29 C30 1.453 . S
C30 H24 1.066 . S
_chemical_name_systematic        'DUT-8(Zn) cp'
_exptl_crystal_colour            colorless
_exptl_crystal_description       powder
_exptl_crystal_recrystallization_method 'solvent removal'
