# Electronic Supplementary Material (ESI) for Organic & Biomolecular Chemistry.
# 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_ww_sq
_database_code_depnum_ccdc_archive 'CCDC 1911560'
loop_
_audit_author_name
_audit_author_address
Yangzhen
;Shihezi University
China
;
_audit_update_record             
;
2019-04-22 deposited with the CCDC.	2020-04-14 downloaded from the CCDC.
;
_audit_creation_date             2019-04-22
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C26 H22 N4 O2 S'
_chemical_formula_sum            'C26 H22 N4 O2 S'
_chemical_formula_weight         454.53
_chemical_absolute_configuration .
_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'
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           29
_space_group_name_H-M_alt        'P c a 21'
_space_group_name_Hall           'P 2c -2ac'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'x+1/2, -y, z'
'-x+1/2, y, z+1/2'

_cell_length_a                   11.5618(5)
_cell_length_b                   20.0595(10)
_cell_length_c                   20.7439(10)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4811.0(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9953
_cell_measurement_temperature    100
_cell_measurement_theta_max      27.405
_cell_measurement_theta_min      2.256
_shelx_estimated_absorpt_T_max   0.993
_shelx_estimated_absorpt_T_min   0.988
_exptl_absorpt_coefficient_mu    0.082
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6770
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1031 before and 0.0748 after correction. The Ratio of minimum to maximum transmission is 0.9080. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    0.628
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             952
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.08
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1080
_diffrn_reflns_av_unetI/netI     0.0623
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            49632
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.500
_diffrn_reflns_theta_min         2.211
_diffrn_ambient_temperature      100.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.940
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.999
_reflns_number_gt                7886
_reflns_number_total             8922
_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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.438
_refine_diff_density_min         -0.871
_refine_diff_density_rms         0.091
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.6(2)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.096
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     301
_refine_ls_number_reflns         8922
_refine_ls_number_restraints     605
_refine_ls_R_factor_all          0.1026
_refine_ls_R_factor_gt           0.0924
_refine_ls_restrained_S_all      1.064
_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)+(0.1489P)²+8.8842P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2486
_refine_ls_wR_factor_ref         0.2593
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.4(2)
 0.6(2)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3. Rigid bond restraints
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 2A with sigma of 0.04 and sigma
for terminal atoms of 0.08
5. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
6.a Ternary CH refined with riding coordinates:
 C18(H18)
6.b Aromatic/amide H refined with riding coordinates:
 C24(H24), C15(H15), C7(H7), C20(H20), C26(H26), C25(H25), C23(H23), C4(H4),
 C19(H19), C11(H11), C10(H10), C6(H6), C3(H3), C14(H14), C21(H21)
6.c Idealised Me refined as rotating group:
 C13(H13A,H13B,H13C), C1(H1A,H1B,H1C)
;
_atom_sites_solution_hydrogens   geom
_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
S001 S 0.71447(14) 0.38738(8) 0.55645(8) 0.0240(4) Uani 1 1 d . U . . .
O1 O 0.6154(4) 0.3432(2) 0.5494(2) 0.0250(10) Uani 1 1 d . U . . .
N9 N 0.8336(6) 0.4580(3) 0.4768(3) 0.0353(14) Uani 1 1 d . U . . .
O2 O 0.8117(4) 0.3627(2) 0.5920(2) 0.0278(10) Uani 1 1 d . U . . .
N3 N 0.6642(6) 0.3979(3) 0.3124(3) 0.0300(13) Uani 1 1 d . U . . .
N2 N 0.6735(5) 0.4757(3) 0.4157(3) 0.0244(11) Uani 1 1 d . U . . .
C24 C 0.5400(6) 0.4756(4) 0.2557(3) 0.0272(14) Uani 1 1 d . U . . .
H24 H 0.535998 0.448230 0.218332 0.033 Uiso 1 1 calc R . . . .
C8 C 0.7815(5) 0.4996(3) 0.4420(3) 0.0179(12) Uani 1 1 d . U . . .
C5 C 0.8210(5) 0.5680(3) 0.4294(3) 0.0212(12) Uani 1 1 d . U . . .
C27 C 0.6106(5) 0.5015(3) 0.3623(3) 0.0202(12) Uani 1 1 d . U . . .
C22 C 0.6041(6) 0.4555(3) 0.3084(3) 0.0231(13) Uani 1 1 d . U . . .
C15 C 0.7497(7) 0.4950(4) 0.6305(4) 0.0337(16) Uani 1 1 d . U . . .
H15 H 0.812973 0.470631 0.647792 0.040 Uiso 1 1 calc R . . . .
C17 C 0.7001(5) 0.3668(3) 0.3701(3) 0.0224(12) Uani 1 1 d . U . . .
C16 C 0.6801(6) 0.4679(4) 0.5863(3) 0.0274(14) Uani 1 1 d . U . . .
C7 C 0.8808(6) 0.6739(4) 0.4734(4) 0.0307(15) Uani 1 1 d . U . . .
H7 H 0.892123 0.701845 0.509849 0.037 Uiso 1 1 calc R . . . .
C20 C 0.7391(6) 0.2986(3) 0.2870(3) 0.0254(14) Uani 1 1 d . U . . .
H20 H 0.765962 0.261483 0.262873 0.030 Uiso 1 1 calc R . . . .
C13 C 0.6016(8) 0.6649(4) 0.6512(4) 0.0400(18) Uani 1 1 d . U . . .
H13A H 0.633924 0.698229 0.621750 0.060 Uiso 1 1 calc GR . . . .
H13B H 0.633732 0.671612 0.694477 0.060 Uiso 1 1 calc GR . . . .
H13C H 0.517276 0.669731 0.652819 0.060 Uiso 1 1 calc GR . . . .
C26 C 0.5505(6) 0.5603(4) 0.3631(4) 0.0314(15) Uani 1 1 d . U . . .
H26 H 0.552341 0.588304 0.399945 0.038 Uiso 1 1 calc R . . . .
C25 C 0.4872(7) 0.5781(4) 0.3095(4) 0.0309(15) Uani 1 1 d . U . . .
H25 H 0.448262 0.619758 0.309575 0.037 Uiso 1 1 calc R . . . .
C23 C 0.4784(6) 0.5392(4) 0.2578(3) 0.0289(15) Uani 1 1 d . U . . .
H23 H 0.432137 0.552779 0.222247 0.035 Uiso 1 1 calc R . . . .
C4 C 0.8472(6) 0.5906(4) 0.3688(4) 0.0280(14) Uani 1 1 d . U . . .
H4 H 0.836377 0.562065 0.332743 0.034 Uiso 1 1 calc R . . . .
C12 C 0.6313(7) 0.5978(4) 0.6283(4) 0.0328(15) Uani 1 1 d . U . . .
C19 C 0.7469(6) 0.3060(3) 0.3531(3) 0.0273(14) Uani 1 1 d . U . . .
H19 H 0.779293 0.274455 0.382138 0.033 Uiso 1 1 calc R . . . .
C11 C 0.5588(6) 0.5647(4) 0.5822(4) 0.0312(15) Uani 1 1 d . U . . .
H11 H 0.493856 0.587769 0.565140 0.037 Uiso 1 1 calc R . . . .
C2 C 0.9078(5) 0.6981(3) 0.4127(3) 0.0211(12) Uani 1 1 d . U . . .
C10 C 0.5797(6) 0.5023(4) 0.5624(4) 0.0322(15) Uani 1 1 d . U . . .
H10 H 0.528774 0.481033 0.532969 0.039 Uiso 1 1 calc R . . . .
C6 C 0.8375(6) 0.6100(4) 0.4826(4) 0.0290(15) Uani 1 1 d . U . . .
H6 H 0.819251 0.594878 0.524720 0.035 Uiso 1 1 calc R . . . .
N1 N 0.7608(5) 0.3981(3) 0.4817(3) 0.0231(11) Uani 1 1 d . U . . .
C18 C 0.6699(6) 0.4048(3) 0.4307(3) 0.0230(13) Uani 1 1 d . U . . .
H18 H 0.592181 0.391492 0.447375 0.028 Uiso 1 1 calc R . . . .
C3 C 0.8914(6) 0.6577(4) 0.3590(4) 0.0301(15) Uani 1 1 d . U . . .
H3 H 0.908617 0.673597 0.316892 0.036 Uiso 1 1 calc R . . . .
C14 C 0.7269(7) 0.5605(4) 0.6507(4) 0.0376(17) Uani 1 1 d . U . . .
H14 H 0.778101 0.580615 0.680729 0.045 Uiso 1 1 calc R . . . .
C21 C 0.6897(7) 0.3500(4) 0.2642(4) 0.0336(15) Uani 1 1 d . U . . .
H21 H 0.671823 0.355647 0.219827 0.040 Uiso 1 1 calc R . . . .
C1 C 0.9521(7) 0.7662(4) 0.4081(4) 0.0396(18) Uani 1 1 d . U . . .
H1A H 0.887503 0.797724 0.410229 0.059 Uiso 1 1 calc GR . . . .
H1B H 0.993163 0.771806 0.367155 0.059 Uiso 1 1 calc GR . . . .
H1C H 1.005372 0.774635 0.443953 0.059 Uiso 1 1 calc GR . . . .


_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
S001 O1 1.456(4) . ?
S001 O2 1.432(5) . ?
S001 C16 1.775(7) . ?
S001 N1 1.654(6) . ?
N9 C8 1.257(9) . ?
N9 N1 1.471(8) . ?
N3 C22 1.350(9) . ?
N3 C17 1.413(9) . ?
N3 C21 1.418(10) . ?
N2 C8 1.444(8) . ?
N2 C27 1.424(8) . ?
N2 C18 1.456(9) . ?
C24 C22 1.382(10) . ?
C24 C23 1.463(10) . ?
C8 C5 1.470(9) . ?
C5 C4 1.370(10) . ?
C5 C6 1.401(10) . ?
C27 C22 1.451(9) . ?
C27 C26 1.368(10) . ?
C15 C16 1.336(11) . ?
C15 C14 1.403(12) . ?
C17 C19 1.379(10) . ?
C17 C18 1.511(10) . ?
C16 C10 1.438(10) . ?
C7 C2 1.386(10) . ?
C7 C6 1.388(10) . ?
C20 C19 1.382(10) . ?
C20 C21 1.270(11) . ?
C13 C12 1.469(11) . ?
C26 C25 1.377(11) . ?
C25 C23 1.331(11) . ?
C4 C3 1.455(10) . ?
C12 C11 1.435(11) . ?
C12 C14 1.414(11) . ?
C11 C10 1.338(11) . ?
C2 C3 1.390(10) . ?
C2 C1 1.461(10) . ?
N1 C18 1.498(8) . ?

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 S001 C16 114.4(3) . . ?
O1 S001 N1 103.9(3) . . ?
O2 S001 O1 117.3(3) . . ?
O2 S001 C16 108.1(3) . . ?
O2 S001 N1 105.8(3) . . ?
N1 S001 C16 106.3(3) . . ?
C8 N9 N1 107.9(6) . . ?
C22 N3 C17 125.5(6) . . ?
C22 N3 C21 130.1(6) . . ?
C17 N3 C21 103.7(6) . . ?
C8 N2 C18 105.6(5) . . ?
C27 N2 C8 128.0(5) . . ?
C27 N2 C18 120.4(5) . . ?
C22 C24 C23 119.5(6) . . ?
N9 C8 N2 114.2(6) . . ?
N9 C8 C5 125.0(6) . . ?
N2 C8 C5 120.7(6) . . ?
C4 C5 C8 122.8(6) . . ?
C4 C5 C6 119.5(6) . . ?
C6 C5 C8 117.6(6) . . ?
N2 C27 C22 113.2(6) . . ?
C26 C27 N2 124.3(6) . . ?
C26 C27 C22 122.1(6) . . ?
N3 C22 C24 125.0(6) . . ?
N3 C22 C27 118.1(6) . . ?
C24 C22 C27 116.9(6) . . ?
C16 C15 C14 118.2(7) . . ?
N3 C17 C18 114.4(6) . . ?
C19 C17 N3 106.9(6) . . ?
C19 C17 C18 138.5(6) . . ?
C15 C16 S001 118.3(6) . . ?
C15 C16 C10 121.8(7) . . ?
C10 C16 S001 119.9(6) . . ?
C2 C7 C6 121.9(7) . . ?
C21 C20 C19 108.2(7) . . ?
C27 C26 C25 118.9(7) . . ?
C23 C25 C26 122.7(7) . . ?
C25 C23 C24 119.8(7) . . ?
C5 C4 C3 120.8(7) . . ?
C11 C12 C13 120.3(7) . . ?
C14 C12 C13 124.2(7) . . ?
C14 C12 C11 115.5(7) . . ?
C17 C19 C20 108.8(6) . . ?
C10 C11 C12 122.1(7) . . ?
C7 C2 C3 119.5(6) . . ?
C7 C2 C1 117.7(7) . . ?
C3 C2 C1 122.7(7) . . ?
C11 C10 C16 119.3(7) . . ?
C7 C6 C5 119.8(7) . . ?
N9 N1 S001 110.9(4) . . ?
N9 N1 C18 106.2(5) . . ?
C18 N1 S001 116.6(5) . . ?
N2 C18 C17 108.1(6) . . ?
N2 C18 N1 102.6(5) . . ?
N1 C18 C17 112.4(5) . . ?
C2 C3 C4 118.4(6) . . ?
C15 C14 C12 123.0(7) . . ?
C20 C21 N3 112.4(7) . . ?

loop_
_platon_missing_refln_index_h
_platon_missing_refln_index_k
_platon_missing_refln_index_l
_platon_missing_refln_theta
0 1 0 1.015
1 1 0 2.033
3 1 0 5.388
0 2 0 2.030
0 0 2 1.963

_platon_squeeze_details          
;
TITL ww_a.res in Pca2(1)
CELL   11.5618   20.0595   20.7439     90.00     90.00     90.00
SPGR Pca21
# Solvent Accessible Volume =      2950
# Electrons Found in S.A.V. =       970
# Note: Atoms in Void as Cxxx and Qxxx all others
C101 0.829 0.702 0.781 !      15.95 eA-3
C102 0.360 0.197 0.609 !      14.85 eA-3
C103 0.985 0.702 0.667 !      14.16 eA-3
C104 0.517 0.196 0.715 !      13.86 eA-3
C105 0.220 0.891 0.824 !      12.65 eA-3
C106 0.563 0.667 0.177 !      12.50 eA-3
C107 0.905 0.828 0.716 !      12.26 eA-3
C108 0.189 0.852 0.305 !       5.36 eA-3
C109 0.312 0.884 0.776 !       5.33 eA-3
C110 0.547 0.733 0.482 !       5.18 eA-3
C111 0.658 0.106 0.072 !       5.14 eA-3
C112 0.312 0.954 0.913 !       4.84 eA-3
C113 0.029 0.257 0.138 !       4.79 eA-3
C114 0.204 0.861 0.026 !       4.68 eA-3
C115 0.236 0.794 0.095 !       4.57 eA-3
C116 0.311 0.857 0.622 !       4.44 eA-3
C117 0.750 0.115 0.898 !       4.42 eA-3
C118 0.860 0.831 0.906 !       4.37 eA-3
C119 0.221 0.991 0.955 !       4.24 eA-3
C120 0.406 0.955 0.585 !       4.18 eA-3
C121 0.562 0.013 0.823 !       4.11 eA-3
C122 0.142 0.969 0.973 !       3.97 eA-3
C123 0.550 0.750 0.229 !       3.94 eA-3
C124 0.250 0.821 0.508 !       3.76 eA-3
C125 0.890 0.838 0.032 !       3.75 eA-3
C126 0.579 0.940 0.016 !       3.73 eA-3
C127 0.187 0.909 0.953 !       3.69 eA-3
C128 0.079 0.203 0.459 !       3.49 eA-3
C129 0.313 0.107 0.903 !       3.29 eA-3
C130 0.859 0.835 0.227 !       3.15 eA-3
C131 0.656 0.037 0.805 !       3.13 eA-3
C132 0.216 0.988 0.752 !       3.01 eA-3
C133 0.904 0.929 0.243 !       2.93 eA-3
C134 0.874 0.886 0.023 !       2.85 eA-3
C135 0.140 1.002 0.018 !       2.84 eA-3
C136 0.220 0.010 0.260 !       2.83 eA-3
C137 0.688 0.946 0.731 !       2.71 eA-3
C138 0.483 0.040 0.539 !       2.65 eA-3
C139 0.423 0.081 0.292 !       2.64 eA-3
C140 0.328 0.096 0.017 !       2.63 eA-3
C141 0.203 0.070 0.456 !       2.58 eA-3
C142 0.845 0.940 0.946 !       2.56 eA-3
C143 0.065 0.148 0.736 !       2.53 eA-3
C144 0.235 0.079 0.224 !       2.52 eA-3
C145 0.564 0.014 0.132 !       2.50 eA-3
C146 0.486 0.962 0.641 !       2.49 eA-3
C147 0.062 0.915 0.580 !       2.37 eA-3
C148 0.923 0.720 0.647 !       2.33 eA-3
C149 0.689 1.002 0.440 !       2.17 eA-3
C150 0.578 0.993 0.038 !       2.15 eA-3
C151 0.420 0.979 0.539 !       2.13 eA-3
C152 0.481 0.024 0.645 !       2.00 eA-3
C153 0.078 0.296 0.437 !       2.00 eA-3
C154 0.472 0.078 0.571 !       1.96 eA-3
C155 0.737 0.222 0.474 !       1.93 eA-3
C156 0.237 0.801 0.968 !       1.82 eA-3
C157 0.626 0.907 0.361 !       1.79 eA-3
C158 0.407 0.985 0.082 !       1.79 eA-3
C159 0.016 0.811 0.105 !       1.77 eA-3
C160 0.405 0.154 0.595 !       1.74 eA-3
C161 0.500 0.846 0.562 !       1.73 eA-3
C162 0.248 0.893 0.649 !       1.72 eA-3
C163 0.860 0.119 0.490 !       1.71 eA-3
C164 0.579 0.800 0.754 !       1.71 eA-3
C165 0.030 0.298 0.222 !       1.67 eA-3
Q166 0.718 0.235 0.545 !       1.66 eA-3
C167 1.001 0.828 0.906 !       1.66 eA-3
Q168 0.140 0.259 0.060 !       1.63 eA-3
Q169 0.905 0.700 0.018 !       1.61 eA-3
C170 0.784 0.853 0.922 !       1.61 eA-3
C171 0.548 0.025 0.631 !       1.61 eA-3
C172 0.999 0.885 0.249 !       1.59 eA-3
C173 0.640 0.078 0.602 !       1.58 eA-3
C174 0.157 0.853 0.506 !       1.57 eA-3
Q175 0.764 0.672 0.753 !       1.57 eA-3
C176 0.563 0.821 0.578 !       1.56 eA-3
C177 0.142 0.268 0.378 !       1.56 eA-3
Q178 0.060 0.606 0.675 !       1.55 eA-3
C179 0.015 0.705 0.722 !       1.55 eA-3
C180 0.545 1.003 0.435 !       1.55 eA-3
C181 0.519 0.715 0.528 !       1.54 eA-3
C182 0.671 0.082 0.793 !       1.53 eA-3
C183 0.467 0.923 0.861 !       1.51 eA-3
Q184 0.721 0.748 0.014 !       1.51 eA-3
C185 0.078 0.789 0.673 !       1.50 eA-3
Q186 0.388 0.748 0.002 !       1.47 eA-3
C187 0.406 0.989 0.984 !       1.47 eA-3
C188 0.313 0.835 0.935 !       1.47 eA-3
C189 0.533 0.250 0.689 !       1.47 eA-3
Q190 0.345 0.332 0.822 !       1.46 eA-3
C191 0.184 0.106 0.355 !       1.45 eA-3
C192 0.577 0.944 0.417 !       1.44 eA-3
C193 0.217 0.831 0.607 !       1.42 eA-3
C194 0.049 0.826 0.801 !       1.42 eA-3
Q195 0.483 0.595 0.158 !       1.42 eA-3
C196 0.501 0.973 0.423 !       1.42 eA-3
C197 0.628 0.116 0.467 !       1.42 eA-3
C198 0.064 0.917 0.050 !       1.41 eA-3
C199 0.592 0.928 0.966 !       1.40 eA-3
;
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 -0.025 0.000 -0.011 2952 999 ' '

_platon_squeeze_void_probe_radius 1.20

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.4(2)
2 0.6(2)

