# Electronic Supplementary Material (ESI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 2024

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
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data_20170117_zmh_lzh_mn_sq_s
_database_code_depnum_ccdc_archive 'CCDC 2309896'
loop_
_audit_author_name
_audit_author_address
'fan wei'
;Hubei University
China
;
_audit_update_record             
;
2023-11-23 deposited with the CCDC.	2024-04-23 downloaded from the CCDC.
;
_audit_creation_date             2021-11-25
_audit_creation_method           
;
Olex2 1.3-beta
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6226)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C20 H10 Mn N2 O4 S'
_chemical_formula_sum            'C20 H10 Mn N2 O4 S'
_chemical_formula_weight         429.30
_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'
Mn Mn 0.3368 0.7283 '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'
S S 0.1246 0.1234 '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, y+1/2, -z+1/2'
'x+1/2, -y, -z+1/2'
'-x, -y, -z'
'x-1/2, y-1/2, -z'
'x, -y-1/2, z-1/2'
'-x-1/2, y, z-1/2'

_cell_length_a                   35.110(2)
_cell_length_b                   15.8941(9)
_cell_length_c                   7.5210(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4197.1(4)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    3512
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      23.4440
_cell_measurement_theta_min      3.8770
_shelx_estimated_absorpt_T_max   0.882
_shelx_estimated_absorpt_T_min   0.784
_exptl_absorpt_coefficient_mu    0.754
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.41223
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.359
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1736
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.17
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0904
_diffrn_reflns_av_unetI/netI     0.0554
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       41
_diffrn_reflns_limit_h_min       -41
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            28733
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        24.998
_diffrn_reflns_theta_max         24.998
_diffrn_reflns_theta_min         3.458
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 15.9784
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'SuperNova, Single source at offset, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2806
_reflns_number_total             3673
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.3-beta (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-beta (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         1.028
_refine_diff_density_min         -0.962
_refine_diff_density_rms         0.126
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.104
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     253
_refine_ls_number_reflns         3673
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1068
_refine_ls_R_factor_gt           0.0863
_refine_ls_restrained_S_all      1.104
_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)+(0.1080P)²+19.5230P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2298
_refine_ls_wR_factor_ref         0.2437
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C6(H6), C7(H7), C12(H12), C13(H13), C15(H15), C16(H16),
 C18(H18), C19(H19)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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
Mn1 Mn 0.25667(3) 0.63576(6) 0.40464(14) 0.0336(4) Uani 1 1 d . . . . .
S1 S 0.47063(5) 0.18292(12) 0.6800(3) 0.0513(6) Uani 1 1 d . . . . .
O1 O 0.72127(11) 0.3419(3) 0.8586(6) 0.0348(11) Uani 1 1 d . . . . .
O2 O 0.70262(12) 0.2333(3) 1.0199(7) 0.0464(13) Uani 1 1 d . . . . .
O3 O 0.29296(13) 0.5830(4) 0.7883(7) 0.0513(14) Uani 1 1 d . . . . .
O4 O 0.28765(11) 0.5348(3) 0.5108(7) 0.0441(12) Uani 1 1 d . . . . .
N1 N 0.51219(15) 0.2208(4) 0.7179(9) 0.0421(15) Uani 1 1 d . . . . .
N2 N 0.44552(14) 0.2670(4) 0.6708(9) 0.0425(15) Uani 1 1 d . . . . .
C00F C 0.53808(16) 0.3651(4) 0.7551(9) 0.0295(14) Uani 1 1 d . . . . .
C00K C 0.41908(16) 0.4482(4) 0.6893(9) 0.0335(15) Uani 1 1 d . . . . .
C1 C 0.69568(16) 0.2907(4) 0.9171(8) 0.0314(15) Uani 1 1 d . . . . .
C2 C 0.65480(15) 0.3080(4) 0.8612(8) 0.0255(13) Uani 1 1 d . . . . .
C3 C 0.62667(16) 0.2505(4) 0.9102(9) 0.0290(13) Uani 1 1 d . . . . .
H3 H 0.633242 0.200902 0.968314 0.035 Uiso 1 1 calc R U . . .
C4 C 0.58896(16) 0.2677(4) 0.8717(9) 0.0313(15) Uani 1 1 d . . . . .
H4 H 0.570217 0.229195 0.903804 0.038 Uiso 1 1 calc R U . . .
C5 C 0.57858(15) 0.3424(4) 0.7849(8) 0.0255(13) Uani 1 1 d . . . . .
C6 C 0.60684(15) 0.3979(4) 0.7400(8) 0.0241(13) Uani 1 1 d . . . . .
H6 H 0.600277 0.448084 0.684344 0.029 Uiso 1 1 calc R U . . .
C7 C 0.64511(16) 0.3816(4) 0.7752(8) 0.0258(13) Uani 1 1 d . . . . .
H7 H 0.663826 0.419772 0.741154 0.031 Uiso 1 1 calc R U . . .
C9 C 0.50839(16) 0.3055(4) 0.7268(8) 0.0292(14) Uani 1 1 d . . . . .
C10 C 0.46955(16) 0.3306(4) 0.6971(8) 0.0294(14) Uani 1 1 d . . . . .
C11 C 0.45961(17) 0.4183(4) 0.7040(9) 0.0336(15) Uani 1 1 d . . . . .
C12 C 0.48857(18) 0.4734(4) 0.7287(11) 0.046(2) Uani 1 1 d . . . . .
H12 H 0.483306 0.530739 0.726643 0.056 Uiso 1 1 calc R U . . .
C13 C 0.52655(17) 0.4468(4) 0.7574(11) 0.0457(19) Uani 1 1 d . . . . .
H13 H 0.544823 0.487898 0.779346 0.055 Uiso 1 1 calc R U . . .
C15 C 0.39271(17) 0.4097(4) 0.5773(10) 0.0365(16) Uani 1 1 d . . . . .
H15 H 0.399668 0.362555 0.511553 0.044 Uiso 1 1 calc R U . . .
C16 C 0.35570(18) 0.4420(4) 0.5638(9) 0.0376(16) Uani 1 1 d . . . . .
H16 H 0.338391 0.417535 0.485782 0.045 Uiso 1 1 calc R U . . .
C17 C 0.34481(17) 0.5104(4) 0.6667(9) 0.0318(14) Uani 1 1 d . . . . .
C18 C 0.37149(19) 0.5476(5) 0.7749(9) 0.0405(17) Uani 1 1 d . . . . .
H18 H 0.364734 0.593968 0.843331 0.049 Uiso 1 1 calc R U . . .
C19 C 0.40765(18) 0.5172(5) 0.7833(10) 0.0427(18) Uani 1 1 d . . . . .
H19 H 0.425243 0.544469 0.855556 0.051 Uiso 1 1 calc R U . . .
C20 C 0.30494(16) 0.5457(4) 0.6548(9) 0.0338(15) Uani 1 1 d . . . . .


_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
Mn1 O1 2.200(4) 4_466 ?
Mn1 O1 2.155(4) 5_666 ?
Mn1 O2 2.184(4) 3_656 ?
Mn1 O3 2.122(5) 8_655 ?
Mn1 O4 2.096(5) . ?
S1 N1 1.604(5) . ?
S1 N2 1.603(6) . ?
O1 C1 1.290(8) . ?
O2 C1 1.221(8) . ?
O3 C20 1.240(8) . ?
O4 C20 1.254(8) . ?
N1 C9 1.354(8) . ?
N2 C10 1.331(8) . ?
C00F C5 1.484(7) . ?
C00F C9 1.425(8) . ?
C00F C13 1.360(9) . ?
C00K C11 1.504(8) . ?
C00K C15 1.393(9) . ?
C00K C19 1.366(9) . ?
C1 C2 1.521(7) . ?
C2 C3 1.396(8) . ?
C2 C7 1.380(8) . ?
C3 H3 0.9300 . ?
C3 C4 1.383(8) . ?
C4 H4 0.9300 . ?
C4 C5 1.404(9) . ?
C5 C6 1.370(8) . ?
C6 H6 0.9300 . ?
C6 C7 1.394(8) . ?
C7 H7 0.9300 . ?
C9 C10 1.438(8) . ?
C10 C11 1.438(9) . ?
C11 C12 1.355(9) . ?
C12 H12 0.9300 . ?
C12 C13 1.415(8) . ?
C13 H13 0.9300 . ?
C15 H15 0.9300 . ?
C15 C16 1.401(8) . ?
C16 H16 0.9300 . ?
C16 C17 1.389(9) . ?
C17 C18 1.374(9) . ?
C17 C20 1.510(8) . ?
C18 H18 0.9300 . ?
C18 C19 1.360(9) . ?
C19 H19 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
O1 Mn1 O1 156.9(2) 5_666 4_466 ?
O1 Mn1 O2 83.48(18) 5_666 3_656 ?
O2 Mn1 O1 92.58(17) 3_656 4_466 ?
O3 Mn1 O1 88.94(18) 8_655 5_666 ?
O3 Mn1 O1 86.19(18) 8_655 4_466 ?
O3 Mn1 O2 157.7(2) 8_655 3_656 ?
O4 Mn1 O1 96.21(19) . 4_466 ?
O4 Mn1 O1 106.81(19) . 5_666 ?
O4 Mn1 O2 96.01(19) . 3_656 ?
O4 Mn1 O3 106.3(2) . 8_655 ?
N2 S1 N1 101.3(3) . . ?
Mn1 O1 Mn1 120.93(18) 5_666 4_566 ?
C1 O1 Mn1 131.9(4) . 5_666 ?
C1 O1 Mn1 102.7(4) . 4_566 ?
C1 O2 Mn1 145.7(4) . 3_646 ?
C20 O3 Mn1 143.3(5) . 8_656 ?
C20 O4 Mn1 118.4(4) . . ?
C9 N1 S1 107.0(4) . . ?
C10 N2 S1 106.1(4) . . ?
C9 C00F C5 124.1(5) . . ?
C13 C00F C5 121.0(6) . . ?
C13 C00F C9 114.8(5) . . ?
C15 C00K C11 122.3(6) . . ?
C19 C00K C11 119.6(6) . . ?
C19 C00K C15 118.1(6) . . ?
O1 C1 C2 116.7(6) . . ?
O2 C1 O1 123.3(5) . . ?
O2 C1 C2 119.9(6) . . ?
C3 C2 C1 118.5(5) . . ?
C7 C2 C1 121.0(5) . . ?
C7 C2 C3 120.3(5) . . ?
C2 C3 H3 120.2 . . ?
C4 C3 C2 119.5(6) . . ?
C4 C3 H3 120.2 . . ?
C3 C4 H4 119.6 . . ?
C3 C4 C5 120.9(5) . . ?
C5 C4 H4 119.6 . . ?
C4 C5 C00F 121.7(5) . . ?
C6 C5 C00F 120.0(5) . . ?
C6 C5 C4 118.1(5) . . ?
C5 C6 H6 118.9 . . ?
C5 C6 C7 122.1(6) . . ?
C7 C6 H6 118.9 . . ?
C2 C7 C6 119.0(5) . . ?
C2 C7 H7 120.5 . . ?
C6 C7 H7 120.5 . . ?
N1 C9 C00F 126.6(5) . . ?
N1 C9 C10 111.2(5) . . ?
C00F C9 C10 122.1(6) . . ?
N2 C10 C9 114.4(6) . . ?
N2 C10 C11 126.0(5) . . ?
C11 C10 C9 119.6(6) . . ?
C10 C11 C00K 122.2(6) . . ?
C12 C11 C00K 121.0(6) . . ?
C12 C11 C10 116.7(5) . . ?
C11 C12 H12 118.8 . . ?
C11 C12 C13 122.3(6) . . ?
C13 C12 H12 118.8 . . ?
C00F C13 C12 124.3(6) . . ?
C00F C13 H13 117.9 . . ?
C12 C13 H13 117.9 . . ?
C00K C15 H15 120.0 . . ?
C00K C15 C16 119.9(6) . . ?
C16 C15 H15 120.0 . . ?
C15 C16 H16 119.9 . . ?
C17 C16 C15 120.2(6) . . ?
C17 C16 H16 119.9 . . ?
C16 C17 C20 120.9(6) . . ?
C18 C17 C16 118.6(6) . . ?
C18 C17 C20 120.5(6) . . ?
C17 C18 H18 119.6 . . ?
C19 C18 C17 120.8(6) . . ?
C19 C18 H18 119.6 . . ?
C00K C19 H19 118.8 . . ?
C18 C19 C00K 122.4(6) . . ?
C18 C19 H19 118.8 . . ?
O3 C20 O4 127.0(6) . . ?
O3 C20 C17 116.4(6) . . ?
O4 C20 C17 116.7(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
Mn1 O1 C1 O2 115.4(6) 5_666 . . . ?
Mn1 O1 C1 O2 -40.0(7) 4_566 . . . ?
Mn1 O1 C1 C2 136.2(4) 4_566 . . . ?
Mn1 O1 C1 C2 -68.4(7) 5_666 . . . ?
Mn1 O2 C1 O1 -37.7(12) 3_646 . . . ?
Mn1 O2 C1 C2 146.2(6) 3_646 . . . ?
Mn1 O3 C20 O4 11.1(13) 8_656 . . . ?
Mn1 O3 C20 C17 -169.7(6) 8_656 . . . ?
Mn1 O4 C20 O3 42.4(9) . . . . ?
Mn1 O4 C20 C17 -136.9(5) . . . . ?
S1 N1 C9 C00F -178.7(6) . . . . ?
S1 N1 C9 C10 -0.9(7) . . . . ?
S1 N2 C10 C9 -0.9(7) . . . . ?
S1 N2 C10 C11 -178.6(6) . . . . ?
O1 C1 C2 C3 175.1(5) . . . . ?
O1 C1 C2 C7 -9.5(8) . . . . ?
O2 C1 C2 C3 -8.5(9) . . . . ?
O2 C1 C2 C7 166.8(6) . . . . ?
N1 S1 N2 C10 0.3(6) . . . . ?
N1 C9 C10 N2 1.2(8) . . . . ?
N1 C9 C10 C11 179.1(6) . . . . ?
N2 S1 N1 C9 0.4(6) . . . . ?
N2 C10 C11 C00K 2.8(11) . . . . ?
N2 C10 C11 C12 -178.7(7) . . . . ?
C00F C5 C6 C7 176.0(6) . . . . ?
C00F C9 C10 N2 179.2(6) . . . . ?
C00F C9 C10 C11 -3.0(9) . . . . ?
C00K C11 C12 C13 174.7(7) . . . . ?
C00K C15 C16 C17 -2.4(11) . . . . ?
C1 C2 C3 C4 175.5(6) . . . . ?
C1 C2 C7 C6 -174.6(5) . . . . ?
C2 C3 C4 C5 -0.3(10) . . . . ?
C3 C2 C7 C6 0.7(9) . . . . ?
C3 C4 C5 C00F -175.1(6) . . . . ?
C3 C4 C5 C6 -0.3(9) . . . . ?
C4 C5 C6 C7 1.1(9) . . . . ?
C5 C00F C9 N1 -1.9(10) . . . . ?
C5 C00F C9 C10 -179.5(6) . . . . ?
C5 C00F C13 C12 179.4(7) . . . . ?
C5 C6 C7 C2 -1.4(9) . . . . ?
C7 C2 C3 C4 0.1(9) . . . . ?
C9 C00F C5 C4 -31.8(9) . . . . ?
C9 C00F C5 C6 153.4(6) . . . . ?
C9 C00F C13 C12 -2.1(11) . . . . ?
C9 C10 C11 C00K -174.8(6) . . . . ?
C9 C10 C11 C12 3.7(10) . . . . ?
C10 C11 C12 C13 -3.8(12) . . . . ?
C11 C00K C15 C16 -177.7(6) . . . . ?
C11 C00K C19 C18 179.7(7) . . . . ?
C11 C12 C13 C00F 3.2(13) . . . . ?
C13 C00F C5 C4 146.5(7) . . . . ?
C13 C00F C5 C6 -28.2(9) . . . . ?
C13 C00F C9 N1 179.7(7) . . . . ?
C13 C00F C9 C10 2.0(10) . . . . ?
C15 C00K C11 C10 -37.0(10) . . . . ?
C15 C00K C11 C12 144.5(8) . . . . ?
C15 C00K C19 C18 2.0(11) . . . . ?
C15 C16 C17 C18 2.8(10) . . . . ?
C15 C16 C17 C20 -179.5(6) . . . . ?
C16 C17 C18 C19 -0.9(11) . . . . ?
C16 C17 C20 O3 154.1(6) . . . . ?
C16 C17 C20 O4 -26.6(9) . . . . ?
C17 C18 C19 C00K -1.5(12) . . . . ?
C18 C17 C20 O3 -28.4(9) . . . . ?
C18 C17 C20 O4 151.0(7) . . . . ?
C19 C00K C11 C10 145.4(7) . . . . ?
C19 C00K C11 C12 -33.0(10) . . . . ?
C19 C00K C15 C16 0.0(11) . . . . ?
C20 C17 C18 C19 -178.6(7) . . . . ?

_platon_squeeze_details          'TITL 20170117_zmh_lzh_mn_a.res in Pccn'
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 0.250 0.250 -0.049 537 77 ' '
2 0.750 0.750 -0.037 537 77 ' '

_olex2_submission_special_instructions 'No special instructions were received'
