# Electronic Supplementary Material (ESI) for Materials Advances.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# 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_p210127c_sq
_database_code_depnum_ccdc_archive 'CCDC 2297488'
loop_
_audit_author_name
_audit_author_address
'teng ma'
;nankai university
China
;
_audit_update_record             
;
2023-09-26 deposited with the CCDC.	2023-11-27 downloaded from the CCDC.
;
_audit_creation_date             2023-09-15
_audit_creation_method           
;
Olex2 1.5-beta
(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         'C13 H9 N2 O5 Zn'
_chemical_formula_sum            'C13 H9 N2 O5 Zn'
_chemical_formula_weight         338.59
_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                   6.9201(15)
_cell_length_b                   9.6208(11)
_cell_length_c                   12.0479(10)
_cell_angle_alpha                109.196(9)
_cell_angle_beta                 94.448(12)
_cell_angle_gamma                105.662(14)
_cell_volume                     717.1(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    700
_cell_measurement_temperature    133.6(3)
_cell_measurement_theta_max      22.8000
_cell_measurement_theta_min      3.2580
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.734
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.33341
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46c (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light orange'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.568
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             342
_exptl_crystal_size_max          0.125
_exptl_crystal_size_mid          0.122
_exptl_crystal_size_min          0.098
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0677
_diffrn_reflns_av_unetI/netI     0.1878
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.854
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            5191
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.854
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.962
_diffrn_reflns_theta_min         3.110
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      133.6(3)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.2116
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.854
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω      0.00  80.00   1.00   10.00    --   18.63  57.00-180.00   80
  2  ω    -11.00  43.00   1.00   10.00    --   18.63  77.00 -90.00   54
  3  ω     21.00  58.00   1.00   10.00    --   18.63 -99.00  60.00   37
  4  ω    -47.00  33.00   1.00   10.00    --   18.63 -57.00 -60.00   80
  5  ω    -23.00  86.00   1.00   10.00    --   18.63  19.00 120.00  109
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Single source at offset/far, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0717024000
_diffrn_orient_matrix_UB_12      0.0028644000
_diffrn_orient_matrix_UB_13      0.0467380000
_diffrn_orient_matrix_UB_21      -0.0714903000
_diffrn_orient_matrix_UB_22      0.0076999000
_diffrn_orient_matrix_UB_23      0.0389263000
_diffrn_orient_matrix_UB_31      -0.0383678000
_diffrn_orient_matrix_UB_32      -0.0818078000
_diffrn_orient_matrix_UB_33      -0.0179170000
_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                1831
_reflns_number_total             3237
_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 1.171.39.46c (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46c (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46c (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 1.5-beta (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-beta (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.5-beta (Bourhis et al., 2015)'
_refine_diff_density_max         0.719
_refine_diff_density_min         -0.792
_refine_diff_density_rms         0.149
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.003
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     201
_refine_ls_number_reflns         3237
_refine_ls_number_restraints     31
_refine_ls_R_factor_all          0.1432
_refine_ls_R_factor_gt           0.0758
_refine_ls_restrained_S_all      1.003
_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)+(0.0424P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1337
_refine_ls_wR_factor_ref         0.1681
_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,H) groups
2. Restrained distances
 C8-O5'
 1.4 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C12) \\sim Ueq: with sigma of 0.002 and sigma for terminal atoms of 0.004
Uanis(C3) \\sim Ueq, Uanis(C8) \\sim Ueq: with sigma of 0.002 and sigma for
terminal atoms of 0.004
Uanis(O5) \\sim Ueq, Uanis(O5') \\sim Ueq: with sigma of 0.0002 and sigma for
terminal atoms of 0.0004
4. Others
 Sof(O5')=1-FVAR(1)
 Sof(O5)=FVAR(1)
5.a Rotating group:
 O1(H1a,H1b)
5.b Aromatic/amide H refined with riding coordinates:
 C6(H6), C13(H13), C2(H2), C4(H4), C9(H9), C10(H10), C12(H12)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_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 0.25225(15) 0.66865(8) 0.41899(7) 0.0219(3) Uani 1 1 d . . . . .
O2 O 0.1258(8) 0.4509(4) 0.3258(4) 0.0228(12) Uani 1 1 d . . . . .
O4 O 0.1633(8) -0.1795(4) 0.3719(4) 0.0230(12) Uani 1 1 d . . . . .
O3 O 0.2304(8) 0.3795(5) 0.4716(4) 0.0309(14) Uani 1 1 d . . . . .
O1 O 0.5428(8) 0.7058(4) 0.3890(4) 0.0283(13) Uani 1 1 d . . . . .
H1A H 0.604186 0.663653 0.426121 0.043 Uiso 1 1 d R U . . .
H1B H 0.541954 0.657923 0.315466 0.043 Uiso 1 1 d R U . . .
N1 N 0.3172(9) 0.7784(5) 0.5995(4) 0.0191(14) Uani 1 1 d . . . . .
N2 N 0.4925(9) 1.0370(6) 0.9684(5) 0.0213(14) Uani 1 1 d . . . . .
O5 O 0.1438(18) -0.3252(8) 0.1841(6) 0.015(2) Uani 0.64(2) 1 d . U P A 1
C7 C 0.1632(10) 0.3516(6) 0.3658(5) 0.0159(15) Uani 1 1 d . . . . .
C6 C 0.1259(10) 0.0678(6) 0.3099(5) 0.0159(15) Uani 1 1 d . . . . .
H6 H 0.158534 0.085245 0.390757 0.019 Uiso 1 1 calc R U . . .
C13 C 0.3465(10) 0.9333(6) 0.6436(5) 0.0183(16) Uani 1 1 d . . . . .
H13 H 0.327556 0.983070 0.591251 0.022 Uiso 1 1 calc R U . . .
C2 C 0.0384(11) -0.1033(7) 0.1057(5) 0.0190(16) Uani 1 1 d . . . . .
H2 H 0.011436 -0.202846 0.049784 0.023 Uiso 1 1 calc R U . . .
C5 C 0.1136(11) 0.1888(6) 0.2739(5) 0.0159(15) Uani 1 1 d . . . . .
C4 C 0.0633(10) 0.1623(6) 0.1538(5) 0.0166(15) Uani 1 1 d . . . . .
H4 H 0.054334 0.244145 0.131055 0.020 Uiso 1 1 calc R U . . .
C1 C 0.0896(11) -0.0786(6) 0.2254(5) 0.0174(16) Uani 1 1 d . . . . .
C3 C 0.0254(10) 0.0148(6) 0.0650(5) 0.0148(14) Uani 1 1 d . U . . .
C9 C 0.3466(11) 0.7080(7) 0.6754(6) 0.0213(17) Uani 1 1 d . . . . .
H9 H 0.326113 0.601863 0.644553 0.026 Uiso 1 1 calc R U . . .
C10 C 0.4052(11) 0.7844(7) 0.7959(6) 0.0188(16) Uani 1 1 d . . . . .
H10 H 0.424642 0.731873 0.846166 0.023 Uiso 1 1 calc R U . . .
C8 C 0.1212(11) -0.2063(7) 0.2625(6) 0.0204(16) Uani 1 1 d D U . . .
C11 C 0.4354(11) 0.9445(7) 0.8420(5) 0.0190(16) Uani 1 1 d . . . . .
C12 C 0.4044(10) 1.0190(7) 0.7657(5) 0.0163(15) Uani 1 1 d . U . . .
H12 H 0.421823 1.124767 0.795185 0.020 Uiso 1 1 calc R U . . .
O5' O 0.032(3) -0.3498(13) 0.1846(11) 0.015(4) Uani 0.36(2) 1 d 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 O2 1.930(4) . ?
Zn1 O4 1.952(4) 1_565 ?
Zn1 O1 2.028(5) . ?
Zn1 N1 2.031(5) . ?
O2 C7 1.277(7) . ?
O4 C8 1.252(7) . ?
O3 C7 1.237(7) . ?
O1 H1A 0.8531 . ?
O1 H1B 0.8524 . ?
N1 C13 1.358(7) . ?
N1 C9 1.338(8) . ?
N2 N2 1.217(10) 2_677 ?
N2 C11 1.447(8) . ?
O5 C8 1.277(8) . ?
C7 C5 1.519(7) . ?
C6 H6 0.9300 . ?
C6 C5 1.390(8) . ?
C6 C1 1.382(7) . ?
C13 H13 0.9300 . ?
C13 C12 1.392(8) . ?
C2 H2 0.9300 . ?
C2 C1 1.383(8) . ?
C2 C3 1.398(8) . ?
C5 C4 1.383(8) . ?
C4 H4 0.9300 . ?
C4 C3 1.409(7) . ?
C1 C8 1.499(8) . ?
C3 C3 1.492(11) 2 ?
C9 H9 0.9300 . ?
C9 C10 1.363(8) . ?
C10 H10 0.9300 . ?
C10 C11 1.404(8) . ?
C8 O5' 1.328(12) . ?
C11 C12 1.375(8) . ?
C12 H12 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 O4 119.08(18) . 1_565 ?
O2 Zn1 O1 102.50(19) . . ?
O2 Zn1 N1 129.0(2) . . ?
O4 Zn1 O1 103.6(2) 1_565 . ?
O4 Zn1 N1 100.06(18) 1_565 . ?
O1 Zn1 N1 98.1(2) . . ?
C7 O2 Zn1 118.9(4) . . ?
C8 O4 Zn1 117.6(4) . 1_545 ?
Zn1 O1 H1A 109.2 . . ?
Zn1 O1 H1B 109.7 . . ?
H1A O1 H1B 104.4 . . ?
C13 N1 Zn1 117.6(4) . . ?
C9 N1 Zn1 123.3(4) . . ?
C9 N1 C13 118.9(5) . . ?
N2 N2 C11 114.0(6) 2_677 . ?
O2 C7 C5 115.4(5) . . ?
O3 C7 O2 124.5(5) . . ?
O3 C7 C5 120.1(5) . . ?
C5 C6 H6 120.1 . . ?
C1 C6 H6 120.1 . . ?
C1 C6 C5 119.9(6) . . ?
N1 C13 H13 119.3 . . ?
N1 C13 C12 121.3(6) . . ?
C12 C13 H13 119.3 . . ?
C1 C2 H2 118.6 . . ?
C1 C2 C3 122.9(5) . . ?
C3 C2 H2 118.6 . . ?
C6 C5 C7 120.2(5) . . ?
C4 C5 C7 119.8(5) . . ?
C4 C5 C6 120.0(5) . . ?
C5 C4 H4 119.1 . . ?
C5 C4 C3 121.8(5) . . ?
C3 C4 H4 119.1 . . ?
C6 C1 C2 119.4(6) . . ?
C6 C1 C8 120.2(6) . . ?
C2 C1 C8 120.3(5) . . ?
C2 C3 C4 116.1(5) . . ?
C2 C3 C3 121.6(6) . 2 ?
C4 C3 C3 122.4(6) . 2 ?
N1 C9 H9 118.4 . . ?
N1 C9 C10 123.2(6) . . ?
C10 C9 H9 118.4 . . ?
C9 C10 H10 120.9 . . ?
C9 C10 C11 118.1(6) . . ?
C11 C10 H10 120.9 . . ?
O4 C8 O5 121.4(6) . . ?
O4 C8 C1 118.0(5) . . ?
O4 C8 O5' 121.1(8) . . ?
O5 C8 C1 119.2(6) . . ?
O5' C8 C1 116.3(7) . . ?
C10 C11 N2 123.1(6) . . ?
C12 C11 N2 117.1(5) . . ?
C12 C11 C10 119.7(6) . . ?
C13 C12 H12 120.6 . . ?
C11 C12 C13 118.7(5) . . ?
C11 C12 H12 120.6 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Zn1 O2 C7 O3 19.6(10) . . . . ?
Zn1 O2 C7 C5 -162.1(4) . . . . ?
Zn1 O4 C8 O5 -2.9(11) 1_545 . . . ?
Zn1 O4 C8 C1 -169.2(5) 1_545 . . . ?
Zn1 O4 C8 O5' 36.0(13) 1_545 . . . ?
Zn1 N1 C13 C12 -175.8(5) . . . . ?
Zn1 N1 C9 C10 174.9(6) . . . . ?
O2 C7 C5 C6 -172.6(6) . . . . ?
O2 C7 C5 C4 9.8(10) . . . . ?
O3 C7 C5 C6 5.8(11) . . . . ?
O3 C7 C5 C4 -171.9(7) . . . . ?
N1 C13 C12 C11 1.1(11) . . . . ?
N1 C9 C10 C11 0.2(12) . . . . ?
N2 N2 C11 C10 -1.6(12) 2_677 . . . ?
N2 N2 C11 C12 176.5(8) 2_677 . . . ?
N2 C11 C12 C13 -179.1(6) . . . . ?
C7 C5 C4 C3 177.0(6) . . . . ?
C6 C5 C4 C3 -0.6(11) . . . . ?
C6 C1 C8 O4 6.2(10) . . . . ?
C6 C1 C8 O5 -160.4(8) . . . . ?
C6 C1 C8 O5' 162.2(11) . . . . ?
C13 N1 C9 C10 -0.1(11) . . . . ?
C2 C1 C8 O4 -178.5(7) . . . . ?
C2 C1 C8 O5 14.9(11) . . . . ?
C2 C1 C8 O5' -22.5(13) . . . . ?
C5 C6 C1 C2 -0.9(10) . . . . ?
C5 C6 C1 C8 174.4(6) . . . . ?
C5 C4 C3 C2 1.0(10) . . . . ?
C5 C4 C3 C3 -178.9(8) . . . 2 ?
C1 C6 C5 C7 -177.1(6) . . . . ?
C1 C6 C5 C4 0.6(10) . . . . ?
C1 C2 C3 C4 -1.4(11) . . . . ?
C1 C2 C3 C3 178.5(8) . . . 2 ?
C3 C2 C1 C6 1.4(11) . . . . ?
C3 C2 C1 C8 -173.9(7) . . . . ?
C9 N1 C13 C12 -0.6(10) . . . . ?
C9 C10 C11 N2 178.4(7) . . . . ?
C9 C10 C11 C12 0.4(11) . . . . ?
C10 C11 C12 C13 -1.0(11) . . . . ?

_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 0.500 0.500 0.000 94 37 ' '

_platon_squeeze_void_probe_radius 1.20
_olex2_date_sample_data_collection 2021-01-27
_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 1.912
_oxdiff_exptl_absorpt_empirical_full_min 0.411
####################################################################### 
# 
# 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_230819-1_sq
_database_code_depnum_ccdc_archive 'CCDC 2297489'
loop_
_audit_author_name
_audit_author_address
'teng ma'
;nankai university
China
;
_audit_update_record             
;
2023-09-26 deposited with the CCDC.	2023-11-27 downloaded from the CCDC.
;
_audit_creation_date             2023-09-21
_audit_creation_method           
;
Olex2 1.5-beta
(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         'C22 H22 N2 O11 Zn2'
_chemical_formula_sum            'C22 H22 N2 O11 Zn2'
_chemical_formula_weight         621.15
_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 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn -1.5491 0.6778 '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/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   14.3500(2)
_cell_length_b                   12.8566(2)
_cell_length_c                   21.5209(2)
_cell_angle_alpha                90
_cell_angle_beta                 125.0700(10)
_cell_angle_gamma                90
_cell_volume                     3249.61(8)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    22140
_cell_measurement_temperature    100.01(10)
_cell_measurement_theta_max      74.2190
_cell_measurement_theta_min      2.5260
_shelx_estimated_absorpt_T_max   0.948
_shelx_estimated_absorpt_T_min   0.906
_exptl_absorpt_coefficient_mu    2.248
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.63654
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.122a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.270
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1264
_exptl_crystal_size_max          0.045
_exptl_crystal_size_mid          0.035
_exptl_crystal_size_min          0.024
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0428
_diffrn_reflns_av_unetI/netI     0.0242
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.955
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            24541
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.955
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         74.471
_diffrn_reflns_theta_min         3.763
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.01(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            'HyPix-Arc 150'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.955
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     73.00 117.00   0.50    0.05    --   75.16  30.00-120.00   88
  2  ω     72.00 125.00   0.50    0.05    --   73.49  30.00 -30.00  106
  3  ω     79.00 105.00   0.50    0.05    --   73.49  30.00  30.00   52
  4  ω     78.00 122.00   0.50    0.05    --   75.16 125.00   0.00   88
  5  ω     37.00  88.00   0.50    0.05    --   75.16 -95.00  90.00  102
  6  ω     37.00  85.00   0.50    0.05    --   73.49 -95.00 -30.00   96
  7  ω     19.00  84.00   0.50    0.05    --   59.62-110.00 -70.00  130
  8  ω     56.00  86.00   0.50    0.05    --   73.49 -95.00 120.00   60
  9  ω     63.00  97.00   0.50    0.05    --   75.16-110.00 -70.00   68
 10  ω     30.00  58.00   0.50    0.05    --   75.16-110.00 -70.00   56
 11  ω     39.00  64.00   0.50    0.05    --   73.49-110.00 -70.00   50
 12  ω   -128.00 -80.00   0.50    0.05    --  -82.00 -30.00 -60.00   96
 13  ω   -110.00 -58.00   0.50    0.05    --  -60.23 -30.00 -30.00  104
 14  ω   -116.00 -78.00   0.50    0.05    --  -74.38 -30.00 120.00   76
 15  ω   -130.00 -80.00   0.50    0.05    --  -82.00 -30.00  60.00  100
 16  ω   -119.00 -87.00   0.50    0.05    --  -82.00-125.00-120.00   64
 17  ω    -36.00 -10.00   0.50    0.05    --  -60.23  30.00-120.00   52
 18  ω    -65.00 -27.00   0.50    0.05    --  -60.23 110.00  24.00   76
 19  ω    -97.00 -29.00   0.50    0.05    --  -74.38 110.00  24.00  136
 20  ω    -95.00 -70.00   0.50    0.05    --  -82.00 110.00  24.00   50
 21  ω    -38.00 -12.00   0.50    0.05    --  -60.23  30.00 120.00   52
 22  ω   -110.00 -48.00   0.50    0.05    --  -82.00 125.00 -60.00  124
 23  ω    -94.00 -36.00   0.50    0.05    --  -82.00 125.00-180.00  116
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'ROD, Synergy Custom system, HyPix-Arc 150'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0451714000
_diffrn_orient_matrix_UB_12      0.1078291000
_diffrn_orient_matrix_UB_13      -0.0070159000
_diffrn_orient_matrix_UB_21      0.0965934000
_diffrn_orient_matrix_UB_22      -0.0459169000
_diffrn_orient_matrix_UB_23      0.0288626000
_diffrn_orient_matrix_UB_31      0.0172321000
_diffrn_orient_matrix_UB_32      -0.0252075000
_diffrn_orient_matrix_UB_33      -0.0822366000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6297
_reflns_number_total             6334
_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 1.171.41.122a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.122a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.122a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.5-beta (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-beta (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.369
_refine_diff_density_min         -0.601
_refine_diff_density_rms         0.114
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.170
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     339
_refine_ls_number_reflns         6334
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0585
_refine_ls_R_factor_gt           0.0583
_refine_ls_restrained_S_all      1.170
_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)+(0.0327P)²+21.0733P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1401
_refine_ls_wR_factor_ref         0.1402
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
2.a Rotating group:
 O00C(H00a,H00b)
2.b Aromatic/amide H refined with riding coordinates:
 C00K(H00K), C00N(H00N), C00O(H00O), C00P(H00P), C00R(H00R), C00S(H00S),
 C00Z(H00Z), C011(H011)
2.c Idealised Me refined as rotating group:
 C014(H01a,H01b,H01c), C015(H01d,H01e,H01f), C017(H01g,H01h,H01i), C018(H01j,
 H01k,H01l)
;
_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
Zn01 Zn 1.21660(4) 0.06077(4) 0.72577(3) 0.00812(13) Uani 1 1 d . . . . .
Zn02 Zn 0.70659(4) 0.72926(4) 0.63555(3) 0.01006(14) Uani 1 1 d . . . . .
O003 O 0.3566(2) 0.3653(2) 0.31224(15) 0.0117(5) Uani 1 1 d . . . . .
O004 O 1.0918(2) 0.1556(2) 0.65725(15) 0.0121(5) Uani 1 1 d . . . . .
O005 O 0.8496(2) 0.5038(2) 0.72213(15) 0.0142(6) Uani 1 1 d . . . . .
O006 O 0.7829(2) 0.0558(2) 0.33318(16) 0.0172(6) Uani 1 1 d . . . . .
O007 O 0.7636(2) 0.5961(2) 0.61416(16) 0.0151(6) Uani 1 1 d . . . . .
O008 O 1.1425(2) 0.2569(2) 0.75693(16) 0.0173(6) Uani 1 1 d . . . . .
O009 O 0.6259(3) 0.0913(2) 0.21907(17) 0.0236(7) Uani 1 1 d . . . . .
O00A O 0.3442(2) 0.3450(3) 0.20626(17) 0.0251(7) Uani 1 1 d . . . . .
O00B O 0.6396(3) 0.8577(3) 0.6550(2) 0.0299(8) Uani 1 1 d . . . . .
O00C O 0.5609(3) 0.7027(3) 0.52589(18) 0.0310(8) Uani 1 1 d . . . . .
H00A H 0.497436 0.740665 0.499983 0.046 Uiso 1 1 d R U . . .
H00B H 0.548150 0.651080 0.494211 0.046 Uiso 1 1 d R U . . .
O00D O 0.7816(3) 0.8246(2) 0.59743(19) 0.0266(7) Uani 1 1 d . . . . .
N00F N 0.8612(3) 0.8603(3) 0.5354(2) 0.0260(9) Uani 1 1 d . . . . .
C00G C 0.8177(3) 0.5192(3) 0.6547(2) 0.0122(8) Uani 1 1 d . . . . .
C00H C 0.8462(3) 0.4333(3) 0.6208(2) 0.0136(8) Uani 1 1 d . . . . .
C00I C 0.3982(3) 0.3340(3) 0.2756(2) 0.0134(8) Uani 1 1 d . . . . .
C00K C 0.9462(3) 0.3767(3) 0.6681(2) 0.0110(7) Uani 1 1 d . . . . .
H00K H 0.996327 0.394715 0.718983 0.013 Uiso 1 1 calc R U . . .
C00L C 1.0774(3) 0.2307(3) 0.6889(2) 0.0112(7) Uani 1 1 d . . . . .
C00M C 0.7073(3) 0.2860(3) 0.4353(2) 0.0129(8) Uani 1 1 d . . . . .
C00N C 0.7371(3) 0.2168(3) 0.3996(2) 0.0140(8) Uani 1 1 d . . . . .
H00N H 0.811110 0.191262 0.426158 0.017 Uiso 1 1 calc R U . . .
C00O C 0.5474(3) 0.2247(3) 0.2838(2) 0.0138(8) Uani 1 1 d . . . . .
H00O H 0.495335 0.206925 0.233035 0.017 Uiso 1 1 calc R U . . .
C00P C 0.8924(3) 0.2645(3) 0.5629(2) 0.0123(8) Uani 1 1 d . . . . .
H00P H 0.908021 0.207134 0.544018 0.015 Uiso 1 1 calc R U . . .
C00Q C 0.5158(3) 0.2910(3) 0.3196(2) 0.0126(8) Uani 1 1 d . . . . .
C00R C 0.7718(3) 0.4079(3) 0.5447(2) 0.0142(8) Uani 1 1 d . . . . .
H00R H 0.708276 0.449287 0.513180 0.017 Uiso 1 1 calc R U . . .
C00S C 0.5939(3) 0.3207(3) 0.3951(2) 0.0123(8) Uani 1 1 d . . . . .
H00S H 0.570971 0.363545 0.418765 0.015 Uiso 1 1 calc R U . . .
C00T C 0.6890(4) 0.1054(3) 0.2880(2) 0.0162(8) Uani 1 1 d . . . . .
C00U C 0.7913(3) 0.3203(3) 0.5147(2) 0.0134(8) Uani 1 1 d . . . . .
C00V C 0.9702(3) 0.2935(3) 0.6388(2) 0.0115(7) Uani 1 1 d . . . . .
C00W C 0.6578(3) 0.1850(3) 0.3244(2) 0.0130(8) Uani 1 1 d . . . . .
N00Y N 0.5263(5) 0.9891(3) 0.6414(3) 0.0449(13) Uani 1 1 d . . . . .
C00Z C 0.7961(4) 0.8059(4) 0.5484(3) 0.0286(11) Uani 1 1 d . . . . .
H00Z H 0.758243 0.748652 0.517433 0.034 Uiso 1 1 calc R U . . .
C011 C 0.5561(5) 0.9117(4) 0.6154(3) 0.0362(12) Uani 1 1 d . . . . .
H011 H 0.510040 0.898104 0.563524 0.043 Uiso 1 1 calc R U . . .
C014 C 0.5864(6) 1.0194(5) 0.7193(4) 0.0501(16) Uani 1 1 d . . . . .
H01A H 0.655805 0.980245 0.748875 0.075 Uiso 1 1 calc R U . . .
H01B H 0.539995 1.005971 0.737301 0.075 Uiso 1 1 calc R U . . .
H01C H 0.603870 1.092249 0.723899 0.075 Uiso 1 1 calc R U . . .
C015 C 0.9367(7) 0.9348(7) 0.5849(5) 0.070(2) Uani 1 1 d . . . . .
H01D H 0.901016 1.001933 0.569699 0.106 Uiso 1 1 calc R U . . .
H01E H 1.002962 0.934792 0.584220 0.106 Uiso 1 1 calc R U . . .
H01F H 0.958551 0.919519 0.635290 0.106 Uiso 1 1 calc R U . . .
C017 C 0.4237(8) 1.0483(7) 0.5856(5) 0.078(3) Uani 1 1 d . . . . .
H01G H 0.393775 1.022792 0.535500 0.117 Uiso 1 1 calc R U . . .
H01H H 0.442647 1.120549 0.588638 0.117 Uiso 1 1 calc R U . . .
H01I H 0.367495 1.040097 0.596098 0.117 Uiso 1 1 calc R U . . .
C018 C 0.8659(9) 0.8406(7) 0.4702(5) 0.080(3) Uani 1 1 d . . . . .
H01J H 0.814543 0.785128 0.440184 0.120 Uiso 1 1 calc R U . . .
H01K H 0.942016 0.821241 0.487882 0.120 Uiso 1 1 calc R U . . .
H01L H 0.844273 0.902370 0.439854 0.120 Uiso 1 1 calc R U . . .


_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
Zn01 O003 2.026(3) 4_666 ?
Zn01 O004 1.958(3) . ?
Zn01 O005 1.980(3) 2_746 ?
Zn01 O006 1.966(3) 3_756 ?
Zn01 O00A 2.424(3) 4_666 ?
Zn02 O003 2.175(3) 3_666 ?
Zn02 O007 2.061(3) . ?
Zn02 O008 2.100(3) 2_756 ?
Zn02 O00B 2.070(3) . ?
Zn02 O00C 2.094(3) . ?
Zn02 O00D 2.086(3) . ?
O003 C00I 1.297(5) . ?
O004 C00L 1.264(5) . ?
O005 C00G 1.261(5) . ?
O006 C00T 1.290(5) . ?
O007 C00G 1.250(5) . ?
O008 C00L 1.249(5) . ?
O009 C00T 1.229(5) . ?
O00A C00I 1.232(5) . ?
O00B C011 1.213(6) . ?
O00C H00A 0.8919 . ?
O00C H00B 0.8917 . ?
O00D C00Z 1.210(6) . ?
N00F C00Z 1.320(6) . ?
N00F C015 1.378(8) . ?
N00F C018 1.465(8) . ?
C00G C00H 1.503(5) . ?
C00H C00K 1.395(5) . ?
C00H C00R 1.385(6) . ?
C00I C00Q 1.487(5) . ?
C00K H00K 0.9300 . ?
C00K C00V 1.382(5) . ?
C00L C00V 1.508(5) . ?
C00M C00N 1.394(6) . ?
C00M C00S 1.406(5) . ?
C00M C00U 1.484(5) . ?
C00N H00N 0.9300 . ?
C00N C00W 1.402(6) . ?
C00O H00O 0.9300 . ?
C00O C00Q 1.390(6) . ?
C00O C00W 1.393(5) . ?
C00P H00P 0.9300 . ?
C00P C00U 1.401(5) . ?
C00P C00V 1.399(5) . ?
C00Q C00S 1.396(6) . ?
C00R H00R 0.9300 . ?
C00R C00U 1.404(6) . ?
C00S H00S 0.9300 . ?
C00T C00W 1.505(5) . ?
N00Y C011 1.328(7) . ?
N00Y C014 1.428(9) . ?
N00Y C017 1.469(9) . ?
C00Z H00Z 0.9300 . ?
C011 H011 0.9300 . ?
C014 H01A 0.9600 . ?
C014 H01B 0.9600 . ?
C014 H01C 0.9600 . ?
C015 H01D 0.9600 . ?
C015 H01E 0.9600 . ?
C015 H01F 0.9600 . ?
C017 H01G 0.9600 . ?
C017 H01H 0.9600 . ?
C017 H01I 0.9600 . ?
C018 H01J 0.9600 . ?
C018 H01K 0.9600 . ?
C018 H01L 0.9600 . ?

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
O003 Zn01 O00A 58.41(10) 4_666 4_666 ?
O004 Zn01 O003 113.26(11) . 4_666 ?
O004 Zn01 O005 97.37(12) . 2_746 ?
O004 Zn01 O006 109.23(12) . 3_756 ?
O004 Zn01 O00A 90.78(11) . 4_666 ?
O005 Zn01 O003 101.44(11) 2_746 4_666 ?
O005 Zn01 O00A 159.83(11) 2_746 4_666 ?
O006 Zn01 O003 125.53(12) 3_756 4_666 ?
O006 Zn01 O005 105.30(12) 3_756 2_746 ?
O006 Zn01 O00A 89.20(12) 3_756 4_666 ?
O007 Zn02 O003 89.29(11) . 3_666 ?
O007 Zn02 O008 95.53(12) . 2_756 ?
O007 Zn02 O00B 176.16(13) . . ?
O007 Zn02 O00C 83.11(13) . . ?
O007 Zn02 O00D 92.25(12) . . ?
O008 Zn02 O003 89.83(11) 2_756 3_666 ?
O00B Zn02 O003 87.80(12) . 3_666 ?
O00B Zn02 O008 86.97(13) . 2_756 ?
O00B Zn02 O00C 94.53(14) . . ?
O00B Zn02 O00D 90.91(13) . . ?
O00C Zn02 O003 92.79(13) . 3_666 ?
O00C Zn02 O008 177.03(13) . 2_756 ?
O00D Zn02 O003 173.77(12) . 3_666 ?
O00D Zn02 O008 84.01(13) . 2_756 ?
O00D Zn02 O00C 93.39(14) . . ?
Zn01 O003 Zn02 104.44(11) 4_465 3_666 ?
C00I O003 Zn01 98.5(2) . 4_465 ?
C00I O003 Zn02 127.9(2) . 3_666 ?
C00L O004 Zn01 115.6(2) . . ?
C00G O005 Zn01 128.2(3) . 2_756 ?
C00T O006 Zn01 106.3(2) . 3_756 ?
C00G O007 Zn02 131.9(3) . . ?
C00L O008 Zn02 148.2(3) . 2_746 ?
C00I O00A Zn01 82.0(2) . 4_465 ?
C011 O00B Zn02 134.5(4) . . ?
Zn02 O00C H00A 127.9 . . ?
Zn02 O00C H00B 128.1 . . ?
H00A O00C H00B 104.0 . . ?
C00Z O00D Zn02 127.7(3) . . ?
C00Z N00F C015 122.8(5) . . ?
C00Z N00F C018 122.6(5) . . ?
C015 N00F C018 114.4(5) . . ?
O005 C00G C00H 115.0(3) . . ?
O007 C00G O005 126.6(4) . . ?
O007 C00G C00H 118.4(3) . . ?
C00K C00H C00G 118.8(3) . . ?
C00R C00H C00G 120.5(4) . . ?
C00R C00H C00K 120.7(4) . . ?
O003 C00I Zn01 51.49(18) . 4_465 ?
O003 C00I C00Q 118.6(4) . . ?
O00A C00I Zn01 69.6(2) . 4_465 ?
O00A C00I O003 120.7(4) . . ?
O00A C00I C00Q 120.5(4) . . ?
C00Q C00I Zn01 166.4(3) . 4_465 ?
C00H C00K H00K 120.2 . . ?
C00V C00K C00H 119.5(4) . . ?
C00V C00K H00K 120.2 . . ?
O004 C00L C00V 116.1(3) . . ?
O008 C00L O004 126.4(4) . . ?
O008 C00L C00V 117.5(3) . . ?
C00N C00M C00S 118.4(4) . . ?
C00N C00M C00U 121.4(3) . . ?
C00S C00M C00U 120.1(4) . . ?
C00M C00N H00N 119.3 . . ?
C00M C00N C00W 121.3(4) . . ?
C00W C00N H00N 119.3 . . ?
C00Q C00O H00O 120.2 . . ?
C00Q C00O C00W 119.5(4) . . ?
C00W C00O H00O 120.2 . . ?
C00U C00P H00P 119.3 . . ?
C00V C00P H00P 119.3 . . ?
C00V C00P C00U 121.3(4) . . ?
C00O C00Q C00I 119.2(4) . . ?
C00O C00Q C00S 120.9(4) . . ?
C00S C00Q C00I 119.9(4) . . ?
C00H C00R H00R 119.6 . . ?
C00H C00R C00U 120.7(4) . . ?
C00U C00R H00R 119.6 . . ?
C00M C00S H00S 119.9 . . ?
C00Q C00S C00M 120.1(4) . . ?
C00Q C00S H00S 119.9 . . ?
O006 C00T C00W 116.1(3) . . ?
O009 C00T O006 124.2(4) . . ?
O009 C00T C00W 119.7(4) . . ?
C00P C00U C00M 120.7(4) . . ?
C00P C00U C00R 117.7(4) . . ?
C00R C00U C00M 121.6(4) . . ?
C00K C00V C00L 120.5(3) . . ?
C00K C00V C00P 119.9(4) . . ?
C00P C00V C00L 119.6(3) . . ?
C00N C00W C00T 120.8(4) . . ?
C00O C00W C00N 119.6(4) . . ?
C00O C00W C00T 119.6(4) . . ?
C011 N00Y C014 125.1(6) . . ?
C011 N00Y C017 117.2(6) . . ?
C014 N00Y C017 117.7(5) . . ?
O00D C00Z N00F 125.2(5) . . ?
O00D C00Z H00Z 117.4 . . ?
N00F C00Z H00Z 117.4 . . ?
O00B C011 N00Y 124.1(6) . . ?
O00B C011 H011 118.0 . . ?
N00Y C011 H011 118.0 . . ?
N00Y C014 H01A 109.5 . . ?
N00Y C014 H01B 109.5 . . ?
N00Y C014 H01C 109.5 . . ?
H01A C014 H01B 109.5 . . ?
H01A C014 H01C 109.5 . . ?
H01B C014 H01C 109.5 . . ?
N00F C015 H01D 109.5 . . ?
N00F C015 H01E 109.5 . . ?
N00F C015 H01F 109.5 . . ?
H01D C015 H01E 109.5 . . ?
H01D C015 H01F 109.5 . . ?
H01E C015 H01F 109.5 . . ?
N00Y C017 H01G 109.5 . . ?
N00Y C017 H01H 109.5 . . ?
N00Y C017 H01I 109.5 . . ?
H01G C017 H01H 109.5 . . ?
H01G C017 H01I 109.5 . . ?
H01H C017 H01I 109.5 . . ?
N00F C018 H01J 109.5 . . ?
N00F C018 H01K 109.5 . . ?
N00F C018 H01L 109.5 . . ?
H01J C018 H01K 109.5 . . ?
H01J C018 H01L 109.5 . . ?
H01K C018 H01L 109.5 . . ?

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
Zn01 O003 C00I O00A -7.2(4) 4_465 . . . ?
Zn01 O003 C00I C00Q 168.8(3) 4_465 . . . ?
Zn01 O004 C00L O008 9.5(5) . . . . ?
Zn01 O004 C00L C00V -170.0(2) . . . . ?
Zn01 O005 C00G O007 24.5(6) 2_756 . . . ?
Zn01 O005 C00G C00H -153.6(3) 2_756 . . . ?
Zn01 O006 C00T O009 -12.1(5) 3_756 . . . ?
Zn01 O006 C00T C00W 168.0(3) 3_756 . . . ?
Zn01 O00A C00I O003 6.0(4) 4_465 . . . ?
Zn01 O00A C00I C00Q -169.9(4) 4_465 . . . ?
Zn01 C00I C00Q C00O -162.6(10) 4_465 . . . ?
Zn01 C00I C00Q C00S 14.9(14) 4_465 . . . ?
Zn02 O003 C00I Zn01 115.8(3) 3_666 . . 4_465 ?
Zn02 O003 C00I O00A 108.6(4) 3_666 . . . ?
Zn02 O003 C00I C00Q -75.4(4) 3_666 . . . ?
Zn02 O007 C00G O005 1.8(6) . . . . ?
Zn02 O007 C00G C00H 179.9(3) . . . . ?
Zn02 O008 C00L O004 -0.5(8) 2_746 . . . ?
Zn02 O008 C00L C00V 179.0(4) 2_746 . . . ?
Zn02 O00B C011 N00Y 176.6(4) . . . . ?
Zn02 O00D C00Z N00F -167.4(4) . . . . ?
O003 C00I C00Q C00O 157.1(4) . . . . ?
O003 C00I C00Q C00S -25.5(5) . . . . ?
O004 C00L C00V C00K 179.5(3) . . . . ?
O004 C00L C00V C00P 2.2(5) . . . . ?
O005 C00G C00H C00K -33.0(5) . . . . ?
O005 C00G C00H C00R 144.0(4) . . . . ?
O006 C00T C00W C00N 12.1(6) . . . . ?
O006 C00T C00W C00O -165.4(4) . . . . ?
O007 C00G C00H C00K 148.7(4) . . . . ?
O007 C00G C00H C00R -34.3(6) . . . . ?
O008 C00L C00V C00K -0.1(6) . . . . ?
O008 C00L C00V C00P -177.4(4) . . . . ?
O009 C00T C00W C00N -167.8(4) . . . . ?
O009 C00T C00W C00O 14.7(6) . . . . ?
O00A C00I C00Q C00O -26.9(6) . . . . ?
O00A C00I C00Q C00S 150.6(4) . . . . ?
C00G C00H C00K C00V 176.1(4) . . . . ?
C00G C00H C00R C00U -172.5(4) . . . . ?
C00H C00K C00V C00L -179.6(4) . . . . ?
C00H C00K C00V C00P -2.3(6) . . . . ?
C00H C00R C00U C00M 174.2(4) . . . . ?
C00H C00R C00U C00P -4.6(6) . . . . ?
C00I C00Q C00S C00M -175.6(4) . . . . ?
C00K C00H C00R C00U 4.5(6) . . . . ?
C00M C00N C00W C00O 1.3(6) . . . . ?
C00M C00N C00W C00T -176.2(4) . . . . ?
C00N C00M C00S C00Q -3.9(6) . . . . ?
C00N C00M C00U C00P -17.5(6) . . . . ?
C00N C00M C00U C00R 163.7(4) . . . . ?
C00O C00Q C00S C00M 1.8(6) . . . . ?
C00Q C00O C00W C00N -3.4(6) . . . . ?
C00Q C00O C00W C00T 174.2(4) . . . . ?
C00R C00H C00K C00V -0.9(6) . . . . ?
C00S C00M C00N C00W 2.3(6) . . . . ?
C00S C00M C00U C00P 160.5(4) . . . . ?
C00S C00M C00U C00R -18.2(6) . . . . ?
C00U C00M C00N C00W -179.6(4) . . . . ?
C00U C00M C00S C00Q 178.0(4) . . . . ?
C00U C00P C00V C00K 2.1(6) . . . . ?
C00U C00P C00V C00L 179.4(4) . . . . ?
C00V C00P C00U C00M -177.4(4) . . . . ?
C00V C00P C00U C00R 1.4(6) . . . . ?
C00W C00O C00Q C00I 179.3(4) . . . . ?
C00W C00O C00Q C00S 1.8(6) . . . . ?
C014 N00Y C011 O00B -0.9(9) . . . . ?
C015 N00F C00Z O00D 11.8(10) . . . . ?
C017 N00Y C011 O00B 178.9(6) . . . . ?
C018 N00F C00Z O00D -173.3(7) . . . . ?

_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 -0.002 0.000 0.000 591 138 ' '
2 0.996 0.500 0.500 584 137 ' '

_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 2.205
_oxdiff_exptl_absorpt_empirical_full_min 0.333
