# Supplementary Information (SI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2026

####################################################################### 
# 
# 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_260429_y_0m
_database_code_depnum_ccdc_archive 'CCDC 2550631'
loop_
_audit_author_name
_audit_author_address
'Kelu Yan'
;Qufu Normal University
China
;
_audit_update_record             
;
2026-05-04 deposited with the CCDC.	2026-05-15 downloaded from the CCDC.
;
_audit_creation_date             2026-05-01
_audit_creation_method           
;
Olex2 1.5
(compiled 2026.04.10 svn.r48fbca5a for OlexSys, GUI svn.r7537)
;
_shelx_SHELXL_version_number     2025/1
_chemical_name_common            ?
_chemical_name_systematic        'BRUKER D8 QUEST'
_chemical_formula_moiety         'C15 H10 O S2'
_chemical_formula_sum            'C15 H10 O S2'
_chemical_formula_weight         270.35
_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'
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+1/2'
'x+1/2, -y, z'

_cell_length_a                   14.2801(13)
_cell_length_b                   6.3292(6)
_cell_length_c                   27.955(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2526.6(4)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    6922
_cell_measurement_temperature    298.15
_cell_measurement_theta_max      25.078
_cell_measurement_theta_min      2.853
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.404
_exptl_absorpt_correction_T_max  0.7465
_exptl_absorpt_correction_T_min  0.6355
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0790 before and 0.0621 after correction.
The Ratio of minimum to maximum transmission is 0.8513.
The λ/2 correction factor is Not present.
;
_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    1.421
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1120
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0805
_diffrn_reflns_av_unetI/netI     0.0825
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       43
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            38753
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.980
_diffrn_reflns_theta_full        25.243
_diffrn_reflns_theta_max         33.169
_diffrn_reflns_theta_min         2.853
_diffrn_ambient_temperature      298.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'BRUKER D8 QUEST'
_diffrn_measurement_method       ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71076
_diffrn_source                   ?
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_voltage           50.0
_reflns_Friedel_coverage         0.929
_reflns_Friedel_fraction_full    0.994
_reflns_Friedel_fraction_max     0.962
_reflns_number_gt                4699
_reflns_number_total             9458
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _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 V8.40A (Bruker, 2019)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2025/1 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.182
_refine_diff_density_min         -0.281
_refine_diff_density_rms         0.046
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   -0.02(8)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     326
_refine_ls_number_reflns         9458
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.1461
_refine_ls_R_factor_gt           0.0513
_refine_ls_restrained_S_all      1.036
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0344P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0871
_refine_ls_wR_factor_ref         0.1092
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 1.02(8)
 -0.02(8)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
3.a Aromatic/amide H refined with riding coordinates:
 C00F(H00F), C00K(H00K), C00L(H00L), C00X(H00X), C017(H017), C01H(H01H),
 C01O(H01O), C01R(H01R), C01T(H01T), C01V(H01V), C013(H013), C014(H014),
 C01C(H01C), C01E(H01E), C01I(H01I), C01J(H01J), C01L(H01L), C01M(H01M),
 C01W(H01W), C01Z(H01Z)
;
_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 0.23418(7) -0.96261(16) 0.95499(3) 0.0498(3) Uani 1 1 d . . . . .
S007 S 0.34733(9) -0.79825(17) 0.77393(4) 0.0699(3) Uani 1 1 d . . . . .
O00E O 0.2501(3) -1.0276(5) 0.85262(12) 0.0718(10) Uani 1 1 d . . . . .
C00F C 0.2943(3) -0.4825(6) 0.82243(16) 0.0537(11) Uani 1 1 d . . . . .
H00F H 0.269279 -0.397716 0.846390 0.064 Uiso 1 1 calc R U . . .
C00G C 0.2569(2) -0.7940(6) 1.00195(13) 0.0454(9) Uani 1 1 d . . . . .
C00H C 0.2725(2) -0.7818(6) 0.91334(12) 0.0425(8) Uani 1 1 d . . . . .
C00K C 0.3293(3) -0.4038(7) 0.77917(16) 0.0600(10) Uani 1 1 d . . . . .
H00K H 0.331181 -0.260657 0.771713 0.072 Uiso 1 1 calc R U . . .
C00L C 0.3596(3) -0.5542(7) 0.74984(16) 0.0605(11) Uani 1 1 d . . . . .
H00L H 0.384553 -0.528571 0.719666 0.073 Uiso 1 1 calc R U . . .
C00R C 0.3010(3) -0.6964(6) 0.82564(12) 0.0449(8) Uani 1 1 d . . . . .
C00V C 0.2418(2) -0.8594(7) 1.05169(13) 0.0463(9) Uani 1 1 d . . . . .
C00X C 0.2926(3) -0.6072(7) 0.98503(13) 0.0566(10) Uani 1 1 d . . . . .
H00X H 0.309199 -0.495313 1.004867 0.068 Uiso 1 1 calc R U . . .
C016 C 0.2723(3) -0.8452(6) 0.86324(14) 0.0475(9) Uani 1 1 d . . . . .
C017 C 0.3017(3) -0.6001(7) 0.93540(14) 0.0552(10) Uani 1 1 d . . . . .
H017 H 0.325123 -0.483915 0.918950 0.066 Uiso 1 1 calc R U . . .
C01H C 0.2209(3) -0.9869(9) 1.1468(2) 0.0698(14) Uani 1 1 d . . . . .
H01H H 0.215129 -1.029698 1.178499 0.084 Uiso 1 1 calc R U . . .
C01O C 0.2057(3) -1.0586(8) 1.06275(15) 0.0602(12) Uani 1 1 d . . . . .
H01O H 0.188790 -1.150402 1.038264 0.072 Uiso 1 1 calc R U . . .
C01R C 0.2660(3) -0.7280(7) 1.08934(13) 0.0611(11) Uani 1 1 d . . . . .
H01R H 0.289924 -0.594435 1.082792 0.073 Uiso 1 1 calc R U . . .
C01T C 0.1949(3) -1.1204(8) 1.11013(15) 0.0690(12) Uani 1 1 d . . . . .
H01T H 0.169985 -1.252517 1.117151 0.083 Uiso 1 1 calc R U . . .
C01V C 0.2555(3) -0.7902(8) 1.13602(15) 0.0701(13) Uani 1 1 d . . . . .
H01V H 0.272025 -0.698287 1.160584 0.084 Uiso 1 1 calc R U . . .
S003 S -0.02275(7) -1.45894(16) 0.54510(3) 0.0493(2) Uani 1 1 d . . . . .
S005 S 0.10819(8) -1.32896(16) 0.72373(4) 0.0585(3) Uani 1 1 d . . . . .
O00A O 0.0034(2) -1.5508(5) 0.64613(12) 0.0723(9) Uani 1 1 d . . . . .
C00D C 0.0186(3) -1.3638(6) 0.63787(12) 0.0463(9) Uani 1 1 d . . . . .
C00U C 0.0127(2) -1.2841(6) 0.58875(11) 0.0425(8) Uani 1 1 d . . . . .
C00W C -0.0183(2) -1.3319(7) 0.44957(13) 0.0463(9) Uani 1 1 d . . . . .
C012 C 0.0458(2) -1.2218(5) 0.67675(12) 0.0440(8) Uani 1 1 d . . . . .
C013 C 0.0382(3) -1.0957(6) 0.56947(13) 0.0516(10) Uani 1 1 d . . . . .
H013 H 0.059708 -0.981864 0.587401 0.062 Uiso 1 1 calc R U . . .
C014 C -0.0538(3) -1.5249(7) 0.43622(15) 0.0559(11) Uani 1 1 d . . . . .
H014 H -0.070669 -1.621648 0.459717 0.067 Uiso 1 1 calc R U . . .
C018 C -0.0036(2) -1.2766(6) 0.50051(11) 0.0425(9) Uani 1 1 d . . . . .
C01C C 0.0284(3) -1.0916(6) 0.51949(13) 0.0525(10) Uani 1 1 d . . . . .
H01C H 0.042446 -0.973538 0.501018 0.063 Uiso 1 1 calc R U . . .
C01E C -0.0416(4) -1.4346(10) 0.35385(18) 0.0746(14) Uani 1 1 d . . . . .
H01E H -0.050020 -1.468435 0.321762 0.089 Uiso 1 1 calc R U . . .
C01I C 0.0290(3) -1.0126(6) 0.68439(16) 0.0516(11) Uani 1 1 d . . . . .
H01I H -0.003599 -0.927196 0.663046 0.062 Uiso 1 1 calc R U . . .
C01J C 0.0061(3) -1.1886(7) 0.41418(13) 0.0591(11) Uani 1 1 d . . . . .
H01J H 0.030426 -1.057474 0.422622 0.071 Uiso 1 1 calc R U . . .
C01L C 0.1122(3) -1.0927(8) 0.75250(15) 0.0643(12) Uani 1 1 d . . . . .
H01L H 0.142264 -1.070752 0.781586 0.077 Uiso 1 1 calc R U . . .
C01M C -0.0055(3) -1.2395(9) 0.36626(14) 0.0734(14) Uani 1 1 d . . . . .
H01M H 0.010902 -1.142879 0.342631 0.088 Uiso 1 1 calc R U . . .
C01W C -0.0649(3) -1.5786(9) 0.38841(16) 0.0725(13) Uani 1 1 d . . . . .
H01W H -0.087988 -1.710799 0.379950 0.087 Uiso 1 1 calc R U . . .
C01Z C 0.0660(3) -0.9395(7) 0.72781(16) 0.0626(11) Uani 1 1 d . . . . .
H01Z H 0.059708 -0.801170 0.738566 0.075 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
S001 C00G 1.723(4) . ?
S001 C00H 1.722(4) . ?
S007 C00L 1.694(5) . ?
S007 C00R 1.716(4) . ?
O00E C016 1.233(5) . ?
C00F H00F 0.9300 . ?
C00F C00K 1.400(6) . ?
C00F C00R 1.360(5) . ?
C00G C00V 1.467(5) . ?
C00G C00X 1.372(6) . ?
C00H C016 1.457(5) . ?
C00H C017 1.370(5) . ?
C00K H00K 0.9300 . ?
C00K C00L 1.329(6) . ?
C00L H00L 0.9300 . ?
C00R C016 1.470(5) . ?
C00V C01O 1.396(6) . ?
C00V C01R 1.385(5) . ?
C00X H00X 0.9300 . ?
C00X C017 1.394(5) . ?
C017 H017 0.9300 . ?
C01H H01H 0.9300 . ?
C01H C01T 1.380(7) . ?
C01H C01V 1.373(7) . ?
C01O H01O 0.9300 . ?
C01O C01T 1.389(6) . ?
C01R H01R 0.9300 . ?
C01R C01V 1.371(6) . ?
C01T H01T 0.9300 . ?
C01V H01V 0.9300 . ?
S003 C00U 1.723(4) . ?
S003 C018 1.720(4) . ?
S005 C012 1.726(3) . ?
S005 C01L 1.699(5) . ?
O00A C00D 1.225(4) . ?
C00D C00U 1.465(4) . ?
C00D C012 1.463(5) . ?
C00U C013 1.358(5) . ?
C00W C014 1.374(6) . ?
C00W C018 1.481(5) . ?
C00W C01J 1.387(5) . ?
C012 C01I 1.363(5) . ?
C013 H013 0.9300 . ?
C013 C01C 1.404(5) . ?
C014 H014 0.9300 . ?
C014 C01W 1.388(6) . ?
C018 C01C 1.365(5) . ?
C01C H01C 0.9300 . ?
C01E H01E 0.9300 . ?
C01E C01M 1.383(8) . ?
C01E C01W 1.369(7) . ?
C01I H01I 0.9300 . ?
C01I C01Z 1.402(6) . ?
C01J H01J 0.9300 . ?
C01J C01M 1.388(5) . ?
C01L H01L 0.9300 . ?
C01L C01Z 1.361(6) . ?
C01M H01M 0.9300 . ?
C01W H01W 0.9300 . ?
C01Z H01Z 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
C00H S001 C00G 92.51(18) . . ?
C00L S007 C00R 91.8(2) . . ?
C00K C00F H00F 123.6 . . ?
C00R C00F H00F 123.6 . . ?
C00R C00F C00K 112.7(4) . . ?
C00V C00G S001 121.3(3) . . ?
C00X C00G S001 109.9(3) . . ?
C00X C00G C00V 128.7(3) . . ?
C016 C00H S001 117.8(3) . . ?
C017 C00H S001 110.5(3) . . ?
C017 C00H C016 131.7(4) . . ?
C00F C00K H00K 123.4 . . ?
C00L C00K C00F 113.2(4) . . ?
C00L C00K H00K 123.4 . . ?
S007 C00L H00L 124.0 . . ?
C00K C00L S007 112.0(4) . . ?
C00K C00L H00L 124.0 . . ?
C00F C00R S007 110.2(3) . . ?
C00F C00R C016 131.8(4) . . ?
C016 C00R S007 118.0(3) . . ?
C01O C00V C00G 121.3(3) . . ?
C01R C00V C00G 120.9(4) . . ?
C01R C00V C01O 117.8(4) . . ?
C00G C00X H00X 123.1 . . ?
C00G C00X C017 113.9(4) . . ?
C017 C00X H00X 123.0 . . ?
O00E C016 C00H 119.3(4) . . ?
O00E C016 C00R 120.0(4) . . ?
C00H C016 C00R 120.7(3) . . ?
C00H C017 C00X 113.2(4) . . ?
C00H C017 H017 123.4 . . ?
C00X C017 H017 123.4 . . ?
C01T C01H H01H 120.4 . . ?
C01V C01H H01H 120.4 . . ?
C01V C01H C01T 119.3(5) . . ?
C00V C01O H01O 119.8 . . ?
C01T C01O C00V 120.4(4) . . ?
C01T C01O H01O 119.8 . . ?
C00V C01R H01R 119.2 . . ?
C01V C01R C00V 121.6(4) . . ?
C01V C01R H01R 119.2 . . ?
C01H C01T C01O 120.4(5) . . ?
C01H C01T H01T 119.8 . . ?
C01O C01T H01T 119.8 . . ?
C01H C01V C01R 120.6(4) . . ?
C01H C01V H01V 119.7 . . ?
C01R C01V H01V 119.7 . . ?
C018 S003 C00U 92.05(17) . . ?
C01L S005 C012 91.8(2) . . ?
O00A C00D C00U 119.9(3) . . ?
O00A C00D C012 120.0(3) . . ?
C00U C00D C012 120.0(3) . . ?
C00D C00U S003 117.3(3) . . ?
C013 C00U S003 111.2(3) . . ?
C013 C00U C00D 131.2(3) . . ?
C014 C00W C018 121.6(4) . . ?
C014 C00W C01J 118.7(4) . . ?
C01J C00W C018 119.7(4) . . ?
C00D C012 S005 117.5(3) . . ?
C01I C012 S005 110.7(3) . . ?
C01I C012 C00D 131.8(3) . . ?
C00U C013 H013 123.7 . . ?
C00U C013 C01C 112.6(4) . . ?
C01C C013 H013 123.7 . . ?
C00W C014 H014 119.3 . . ?
C00W C014 C01W 121.4(4) . . ?
C01W C014 H014 119.3 . . ?
C00W C018 S003 121.0(3) . . ?
C01C C018 S003 110.3(3) . . ?
C01C C018 C00W 128.6(3) . . ?
C013 C01C H01C 123.1 . . ?
C018 C01C C013 113.8(4) . . ?
C018 C01C H01C 123.1 . . ?
C01M C01E H01E 119.7 . . ?
C01W C01E H01E 119.7 . . ?
C01W C01E C01M 120.5(5) . . ?
C012 C01I H01I 123.5 . . ?
C012 C01I C01Z 113.0(4) . . ?
C01Z C01I H01I 123.5 . . ?
C00W C01J H01J 119.8 . . ?
C00W C01J C01M 120.4(4) . . ?
C01M C01J H01J 119.8 . . ?
S005 C01L H01L 124.1 . . ?
C01Z C01L S005 111.8(3) . . ?
C01Z C01L H01L 124.1 . . ?
C01E C01M C01J 119.6(5) . . ?
C01E C01M H01M 120.2 . . ?
C01J C01M H01M 120.2 . . ?
C014 C01W H01W 120.4 . . ?
C01E C01W C014 119.2(5) . . ?
C01E C01W H01W 120.4 . . ?
C01I C01Z H01Z 123.6 . . ?
C01L C01Z C01I 112.7(4) . . ?
C01L C01Z H01Z 123.6 . . ?

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
S001 C00G C00V C01O -1.9(5) . . . . ?
S001 C00G C00V C01R 175.7(3) . . . . ?
S001 C00G C00X C017 -0.2(5) . . . . ?
S001 C00H C016 O00E -4.1(5) . . . . ?
S001 C00H C016 C00R 177.9(3) . . . . ?
S001 C00H C017 C00X -0.3(5) . . . . ?
S007 C00R C016 O00E -25.6(5) . . . . ?
S007 C00R C016 C00H 152.4(3) . . . . ?
C00F C00K C00L S007 -0.4(5) . . . . ?
C00F C00R C016 O00E 151.0(5) . . . . ?
C00F C00R C016 C00H -31.0(6) . . . . ?
C00G S001 C00H C016 178.0(3) . . . . ?
C00G S001 C00H C017 0.2(3) . . . . ?
C00G C00V C01O C01T 177.8(4) . . . . ?
C00G C00V C01R C01V -177.5(4) . . . . ?
C00G C00X C017 C00H 0.3(6) . . . . ?
C00H S001 C00G C00V -177.6(3) . . . . ?
C00H S001 C00G C00X 0.0(3) . . . . ?
C00K C00F C00R S007 -1.9(5) . . . . ?
C00K C00F C00R C016 -178.7(4) . . . . ?
C00L S007 C00R C00F 1.4(3) . . . . ?
C00L S007 C00R C016 178.8(3) . . . . ?
C00R S007 C00L C00K -0.6(4) . . . . ?
C00R C00F C00K C00L 1.5(6) . . . . ?
C00V C00G C00X C017 177.2(4) . . . . ?
C00V C01O C01T C01H -0.9(7) . . . . ?
C00V C01R C01V C01H 0.4(7) . . . . ?
C00X C00G C00V C01O -179.0(4) . . . . ?
C00X C00G C00V C01R -1.4(6) . . . . ?
C016 C00H C017 C00X -177.8(4) . . . . ?
C017 C00H C016 O00E 173.2(4) . . . . ?
C017 C00H C016 C00R -4.8(6) . . . . ?
C01O C00V C01R C01V 0.3(6) . . . . ?
C01R C00V C01O C01T 0.0(6) . . . . ?
C01T C01H C01V C01R -1.3(7) . . . . ?
C01V C01H C01T C01O 1.6(7) . . . . ?
S003 C00U C013 C01C 0.4(4) . . . . ?
S003 C018 C01C C013 0.4(4) . . . . ?
S005 C012 C01I C01Z -0.1(5) . . . . ?
S005 C01L C01Z C01I -1.6(5) . . . . ?
O00A C00D C00U S003 3.8(5) . . . . ?
O00A C00D C00U C013 -169.8(4) . . . . ?
O00A C00D C012 S005 30.5(5) . . . . ?
O00A C00D C012 C01I -147.5(4) . . . . ?
C00D C00U C013 C01C 174.4(4) . . . . ?
C00D C012 C01I C01Z 178.0(4) . . . . ?
C00U S003 C018 C00W 177.6(3) . . . . ?
C00U S003 C018 C01C -0.1(3) . . . . ?
C00U C00D C012 S005 -147.4(3) . . . . ?
C00U C00D C012 C01I 34.6(6) . . . . ?
C00U C013 C01C C018 -0.5(5) . . . . ?
C00W C014 C01W C01E -1.1(7) . . . . ?
C00W C018 C01C C013 -177.1(3) . . . . ?
C00W C01J C01M C01E -0.1(7) . . . . ?
C012 S005 C01L C01Z 1.3(4) . . . . ?
C012 C00D C00U S003 -178.3(3) . . . . ?
C012 C00D C00U C013 8.1(6) . . . . ?
C012 C01I C01Z C01L 1.1(6) . . . . ?
C014 C00W C018 S003 4.6(5) . . . . ?
C014 C00W C018 C01C -178.2(4) . . . . ?
C014 C00W C01J C01M 0.3(6) . . . . ?
C018 S003 C00U C00D -175.1(3) . . . . ?
C018 S003 C00U C013 -0.2(3) . . . . ?
C018 C00W C014 C01W -178.1(4) . . . . ?
C018 C00W C01J C01M 178.7(4) . . . . ?
C01J C00W C014 C01W 0.3(6) . . . . ?
C01J C00W C018 S003 -173.9(3) . . . . ?
C01J C00W C018 C01C 3.4(5) . . . . ?
C01L S005 C012 C00D -179.1(3) . . . . ?
C01L S005 C012 C01I -0.7(3) . . . . ?
C01M C01E C01W C014 1.3(8) . . . . ?
C01W C01E C01M C01J -0.7(8) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 1.02(8)
2 -0.02(8)

