# Supplementary Information (SI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 2025

####################################################################### 
# 
# 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_complex1
_database_code_depnum_ccdc_archive 'CCDC 2451117'
loop_
_audit_author_name
_audit_author_address
'Dongdong Yang'
;Shanxi Datong University
China
;
_audit_update_record             
;
2025-05-14 deposited with the CCDC.	2025-09-08 downloaded from the CCDC.
;
_audit_creation_date             2025-05-14
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C21 H13 N O6 Zn, H2 O'
_chemical_formula_sum            'C21 H15 N O7 Zn'
_chemical_formula_weight         458.71
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           13
_space_group_name_H-M_alt        'P 1 2/c 1'
_space_group_name_Hall           '-P 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'

_cell_length_a                   11.6355(13)
_cell_length_b                   11.8117(13)
_cell_length_c                   17.296(2)
_cell_angle_alpha                90
_cell_angle_beta                 108.134(3)
_cell_angle_gamma                90
_cell_volume                     2259.0(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    8413
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      22.58
_cell_measurement_theta_min      2.48
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.126
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6165
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0964 before and 0.0785 after correction.
The Ratio of minimum to maximum transmission is 0.8273.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.349
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             936
_exptl_crystal_size_max          0.03
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0821
_diffrn_reflns_av_unetI/netI     0.0573
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            34620
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.099
_diffrn_reflns_theta_max         25.099
_diffrn_reflns_theta_min         2.478
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_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                   ?
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_voltage           50.0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2748
_reflns_number_total             3997
_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 V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.792
_refine_diff_density_min         -0.753
_refine_diff_density_rms         0.098
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     274
_refine_ls_number_reflns         3997
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0915
_refine_ls_R_factor_gt           0.0597
_refine_ls_restrained_S_all      1.030
_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)+(0.1201P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1641
_refine_ls_wR_factor_ref         0.1853
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Rigid bond restraints
 O7
 with sigma for 1-2 distances of 0.02 and sigma for 1-3 distances of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(O7) \\sim Ueq: with sigma of 0.1 and sigma for terminal atoms of 0.2
4.a Free rotating group:
 O7(H7A,H7B)
4.b Secondary CH2 refined with riding coordinates:
 C8(H8A,H8B)
4.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C7(H7), C9(H9), C10(H10), C12(H12), C13(H13),
 C15(H15), C17(H17), C19(H19)
;
_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 0.08460(5) 0.17978(4) 0.67732(3) 0.0389(3) Uani 1 1 d . . . . .
O1 O 0.1190(4) 0.3293(3) 0.7230(3) 0.0605(10) Uani 1 1 d . . . . .
O2 O 0.0149(4) 0.3718(3) 0.5974(3) 0.0802(13) Uani 1 1 d . . . . .
O3 O 0.8333(3) 1.0668(3) 0.73844(19) 0.0497(9) Uani 1 1 d . . . . .
O4 O 0.9180(3) 1.1184(3) 0.64412(19) 0.0525(9) Uani 1 1 d . . . . .
O5 O 0.8643(3) 0.8723(3) 0.41400(19) 0.0528(9) Uani 1 1 d . . . . .
O6 O 0.6947(4) 0.7763(4) 0.3619(3) 0.0912(15) Uani 1 1 d . . . . .
N1 N 0.2212(4) 0.8200(3) 0.5713(3) 0.0477(11) Uani 1 1 d . . . . .
C1 C 0.0757(5) 0.4002(5) 0.6664(4) 0.0555(14) Uani 1 1 d . . . . .
C2 C 0.1047(4) 0.5218(4) 0.6874(3) 0.0477(13) Uani 1 1 d . . . . .
C3 C 0.1481(5) 0.5547(4) 0.7676(3) 0.0613(15) Uani 1 1 d . . . . .
H3 H 0.164677 0.500683 0.808676 0.074 Uiso 1 1 calc R U . . .
C4 C 0.1674(6) 0.6696(4) 0.7873(4) 0.0667(17) Uani 1 1 d . . . . .
H4 H 0.194011 0.692399 0.841462 0.080 Uiso 1 1 calc R U . . .
C5 C 0.1466(5) 0.7488(5) 0.7256(4) 0.0610(15) Uani 1 1 d . . . . .
H5 H 0.158659 0.825167 0.738540 0.073 Uiso 1 1 calc R U . . .
C6 C 0.1078(4) 0.7155(4) 0.6444(3) 0.0463(12) Uani 1 1 d . . . . .
C7 C 0.0859(4) 0.6024(4) 0.6265(3) 0.0486(13) Uani 1 1 d . . . . .
H7 H 0.058004 0.579636 0.572339 0.058 Uiso 1 1 calc R U . . .
C8 C 0.0987(4) 0.7989(4) 0.5790(4) 0.0565(14) Uani 1 1 d . . . . .
H8A H 0.065293 0.869280 0.591579 0.068 Uiso 1 1 calc R U . . .
H8B H 0.045043 0.770383 0.527952 0.068 Uiso 1 1 calc R U . . .
C9 C 0.2954(5) 0.8906(4) 0.6232(3) 0.0552(14) Uani 1 1 d . . . . .
H9 H 0.268625 0.927958 0.661739 0.066 Uiso 1 1 calc R U . . .
C10 C 0.4109(5) 0.9096(4) 0.6211(3) 0.0579(14) Uani 1 1 d . . . . .
H10 H 0.460995 0.959798 0.657807 0.070 Uiso 1 1 calc R U . . .
C11 C 0.4535(4) 0.8540(4) 0.5640(3) 0.0439(12) Uani 1 1 d . . . . .
C12 C 0.3716(5) 0.7823(4) 0.5107(3) 0.0530(13) Uani 1 1 d . . . . .
H12 H 0.394899 0.744280 0.470915 0.064 Uiso 1 1 calc R U . . .
C13 C 0.2581(5) 0.7665(4) 0.5153(3) 0.0523(13) Uani 1 1 d . . . . .
H13 H 0.205470 0.717720 0.478811 0.063 Uiso 1 1 calc R U . . .
C14 C 0.5767(4) 0.8788(4) 0.5592(3) 0.0444(12) Uani 1 1 d . . . . .
C15 C 0.6551(4) 0.9497(4) 0.6168(3) 0.0399(11) Uani 1 1 d . . . . .
H15 H 0.632561 0.975488 0.660774 0.048 Uiso 1 1 calc R U . . .
C16 C 0.7649(4) 0.9818(3) 0.6095(3) 0.0351(10) Uani 1 1 d . . . . .
C17 C 0.7999(4) 0.9428(4) 0.5451(3) 0.0396(11) Uani 1 1 d . . . . .
H17 H 0.873828 0.965012 0.539937 0.048 Uiso 1 1 calc R U . . .
C18 C 0.7248(4) 0.8704(4) 0.4877(3) 0.0438(12) Uani 1 1 d . . . . .
C19 C 0.6150(4) 0.8395(4) 0.4955(3) 0.0462(12) Uani 1 1 d . . . . .
H19 H 0.564983 0.791059 0.457234 0.055 Uiso 1 1 calc R U . . .
C20 C 0.8451(4) 1.0619(4) 0.6692(3) 0.0408(11) Uani 1 1 d . . . . .
C21 C 0.7639(5) 0.8349(5) 0.4164(3) 0.0538(14) Uani 1 1 d . . . . .
O7 O 0.3675(13) 0.6954(9) 0.3346(7) 0.236(5) Uani 1 1 d G U . . .
H7A H 0.325401 0.673157 0.287614 0.353 Uiso 1 1 d G U . . .
H7B H 0.412516 0.641652 0.359463 0.353 Uiso 1 1 d G 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
Zn1 O1 1.926(3) . ?
Zn1 O3 1.987(3) 2_646 ?
Zn1 O4 1.980(3) 1_445 ?
Zn1 O5 1.952(3) 3_666 ?
O1 C1 1.267(7) . ?
O2 C1 1.229(7) . ?
O3 C20 1.249(5) . ?
O4 C20 1.257(5) . ?
O5 C21 1.261(6) . ?
O6 C21 1.242(6) . ?
N1 C8 1.494(6) . ?
N1 C9 1.329(7) . ?
N1 C13 1.334(7) . ?
C1 C2 1.494(8) . ?
C2 C3 1.375(7) . ?
C2 C7 1.387(7) . ?
C3 H3 0.9300 . ?
C3 C4 1.400(7) . ?
C4 H4 0.9300 . ?
C4 C5 1.383(8) . ?
C5 H5 0.9300 . ?
C5 C6 1.391(7) . ?
C6 C7 1.378(7) . ?
C6 C8 1.479(7) . ?
C7 H7 0.9300 . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C9 H9 0.9300 . ?
C9 C10 1.374(7) . ?
C10 H10 0.9300 . ?
C10 C11 1.399(7) . ?
C11 C12 1.389(7) . ?
C11 C14 1.491(6) . ?
C12 H12 0.9300 . ?
C12 C13 1.360(7) . ?
C13 H13 0.9300 . ?
C14 C15 1.400(6) . ?
C14 C19 1.389(7) . ?
C15 H15 0.9300 . ?
C15 C16 1.375(6) . ?
C16 C17 1.379(6) . ?
C16 C20 1.494(6) . ?
C17 H17 0.9300 . ?
C17 C18 1.393(6) . ?
C18 C19 1.376(6) . ?
C18 C21 1.501(7) . ?
C19 H19 0.9300 . ?
O7 H7A 0.8497 . ?
O7 H7B 0.8501 . ?

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 108.90(16) . 2_646 ?
O1 Zn1 O4 120.96(16) . 1_445 ?
O1 Zn1 O5 122.99(15) . 3_666 ?
O4 Zn1 O3 99.81(14) 1_445 2_646 ?
O5 Zn1 O3 100.59(14) 3_666 2_646 ?
O5 Zn1 O4 99.63(14) 3_666 1_445 ?
C1 O1 Zn1 107.9(4) . . ?
C20 O3 Zn1 124.3(3) . 2_666 ?
C20 O4 Zn1 143.0(3) . 1_665 ?
C21 O5 Zn1 115.8(3) . 3_666 ?
C9 N1 C8 118.8(5) . . ?
C9 N1 C13 120.0(4) . . ?
C13 N1 C8 121.2(4) . . ?
O1 C1 C2 116.2(5) . . ?
O2 C1 O1 122.7(5) . . ?
O2 C1 C2 121.1(5) . . ?
C3 C2 C1 120.1(5) . . ?
C3 C2 C7 119.5(5) . . ?
C7 C2 C1 120.3(5) . . ?
C2 C3 H3 120.0 . . ?
C2 C3 C4 120.1(5) . . ?
C4 C3 H3 120.0 . . ?
C3 C4 H4 120.3 . . ?
C5 C4 C3 119.4(5) . . ?
C5 C4 H4 120.3 . . ?
C4 C5 H5 119.6 . . ?
C4 C5 C6 120.8(5) . . ?
C6 C5 H5 119.6 . . ?
C5 C6 C8 120.5(5) . . ?
C7 C6 C5 118.7(5) . . ?
C7 C6 C8 120.6(5) . . ?
C2 C7 H7 119.3 . . ?
C6 C7 C2 121.3(5) . . ?
C6 C7 H7 119.3 . . ?
N1 C8 H8A 109.7 . . ?
N1 C8 H8B 109.7 . . ?
C6 C8 N1 109.7(4) . . ?
C6 C8 H8A 109.7 . . ?
C6 C8 H8B 109.7 . . ?
H8A C8 H8B 108.2 . . ?
N1 C9 H9 119.4 . . ?
N1 C9 C10 121.3(5) . . ?
C10 C9 H9 119.4 . . ?
C9 C10 H10 119.8 . . ?
C9 C10 C11 120.5(5) . . ?
C11 C10 H10 119.8 . . ?
C10 C11 C14 120.4(4) . . ?
C12 C11 C10 115.7(4) . . ?
C12 C11 C14 123.7(4) . . ?
C11 C12 H12 119.2 . . ?
C13 C12 C11 121.5(5) . . ?
C13 C12 H12 119.2 . . ?
N1 C13 C12 121.0(5) . . ?
N1 C13 H13 119.5 . . ?
C12 C13 H13 119.5 . . ?
C15 C14 C11 120.1(4) . . ?
C19 C14 C11 122.0(4) . . ?
C19 C14 C15 117.8(4) . . ?
C14 C15 H15 119.4 . . ?
C16 C15 C14 121.1(4) . . ?
C16 C15 H15 119.4 . . ?
C15 C16 C17 119.9(4) . . ?
C15 C16 C20 120.6(4) . . ?
C17 C16 C20 119.4(4) . . ?
C16 C17 H17 119.9 . . ?
C16 C17 C18 120.2(4) . . ?
C18 C17 H17 119.9 . . ?
C17 C18 C21 118.3(4) . . ?
C19 C18 C17 119.2(4) . . ?
C19 C18 C21 122.4(5) . . ?
C14 C19 H19 119.1 . . ?
C18 C19 C14 121.7(5) . . ?
C18 C19 H19 119.1 . . ?
O3 C20 O4 126.4(4) . . ?
O3 C20 C16 117.4(4) . . ?
O4 C20 C16 116.2(4) . . ?
O5 C21 C18 116.8(5) . . ?
O6 C21 O5 123.9(5) . . ?
O6 C21 C18 119.2(5) . . ?
H7A O7 H7B 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
Zn1 O1 C1 O2 5.3(6) . . . . ?
Zn1 O1 C1 C2 -173.5(3) . . . . ?
Zn1 O3 C20 O4 7.5(7) 2_666 . . . ?
Zn1 O3 C20 C16 -172.2(3) 2_666 . . . ?
Zn1 O4 C20 O3 38.4(8) 1_665 . . . ?
Zn1 O4 C20 C16 -141.9(4) 1_665 . . . ?
Zn1 O5 C21 O6 -5.9(8) 3_666 . . . ?
Zn1 O5 C21 C18 177.8(3) 3_666 . . . ?
O1 C1 C2 C3 -16.0(7) . . . . ?
O1 C1 C2 C7 165.2(4) . . . . ?
O2 C1 C2 C3 165.2(5) . . . . ?
O2 C1 C2 C7 -13.6(7) . . . . ?
N1 C9 C10 C11 -0.4(8) . . . . ?
C1 C2 C3 C4 -175.6(5) . . . . ?
C1 C2 C7 C6 177.6(4) . . . . ?
C2 C3 C4 C5 -2.3(9) . . . . ?
C3 C2 C7 C6 -1.2(7) . . . . ?
C3 C4 C5 C6 -0.5(9) . . . . ?
C4 C5 C6 C7 2.5(8) . . . . ?
C4 C5 C6 C8 -173.2(5) . . . . ?
C5 C6 C7 C2 -1.6(7) . . . . ?
C5 C6 C8 N1 79.6(6) . . . . ?
C7 C2 C3 C4 3.2(8) . . . . ?
C7 C6 C8 N1 -95.9(5) . . . . ?
C8 N1 C9 C10 177.3(5) . . . . ?
C8 N1 C13 C12 -177.2(5) . . . . ?
C8 C6 C7 C2 174.0(4) . . . . ?
C9 N1 C8 C6 -80.4(6) . . . . ?
C9 N1 C13 C12 0.6(8) . . . . ?
C9 C10 C11 C12 1.2(8) . . . . ?
C9 C10 C11 C14 177.1(5) . . . . ?
C10 C11 C12 C13 -1.1(8) . . . . ?
C10 C11 C14 C15 6.3(7) . . . . ?
C10 C11 C14 C19 -169.5(5) . . . . ?
C11 C12 C13 N1 0.3(8) . . . . ?
C11 C14 C15 C16 -174.2(4) . . . . ?
C11 C14 C19 C18 174.5(5) . . . . ?
C12 C11 C14 C15 -178.2(5) . . . . ?
C12 C11 C14 C19 6.0(8) . . . . ?
C13 N1 C8 C6 97.3(6) . . . . ?
C13 N1 C9 C10 -0.5(8) . . . . ?
C14 C11 C12 C13 -176.9(5) . . . . ?
C14 C15 C16 C17 -0.8(7) . . . . ?
C14 C15 C16 C20 177.0(4) . . . . ?
C15 C14 C19 C18 -1.4(7) . . . . ?
C15 C16 C17 C18 -0.5(7) . . . . ?
C15 C16 C20 O3 25.0(6) . . . . ?
C15 C16 C20 O4 -154.8(4) . . . . ?
C16 C17 C18 C19 0.8(7) . . . . ?
C16 C17 C18 C21 177.0(4) . . . . ?
C17 C16 C20 O3 -157.2(4) . . . . ?
C17 C16 C20 O4 23.1(6) . . . . ?
C17 C18 C19 C14 0.1(7) . . . . ?
C17 C18 C21 O5 1.0(7) . . . . ?
C17 C18 C21 O6 -175.4(5) . . . . ?
C19 C14 C15 C16 1.7(7) . . . . ?
C19 C18 C21 O5 177.1(5) . . . . ?
C19 C18 C21 O6 0.6(8) . . . . ?
C20 C16 C17 C18 -178.4(4) . . . . ?
C21 C18 C19 C14 -175.9(5) . . . . ?

_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 -0.782 507.3 113.0 ?
2 0.500 0.117 0.750 8.2 9.2 ?
3 0.500 0.883 0.250 8.2 9.2 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
