# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# 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_180710_s1_whc
_database_code_depnum_ccdc_archive 'CCDC 2068472'
loop_
_audit_author_name
_audit_author_address
'Hua-Chun Wang'
;sichuan university
China
;
_audit_update_record             
;
2021-03-07 deposited with the CCDC.	2021-08-10 downloaded from the CCDC.
;
_audit_creation_date             2019-07-03
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         '2(C12 H15 N O S)'
_chemical_formula_sum            'C24 H30 N2 O2 S2'
_chemical_formula_weight         442.62
_chemical_melting_point          ?
_chemical_oxdiff_formula         c12h12n2o3s1
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      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                   9.6340(6)
_cell_length_b                   10.2270(6)
_cell_length_c                   12.2687(6)
_cell_angle_alpha                84.340(5)
_cell_angle_beta                 78.779(5)
_cell_angle_gamma                76.395(5)
_cell_volume                     1150.66(12)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    2289
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.6140
_cell_measurement_theta_min      3.6900
_shelx_estimated_absorpt_T_max   0.939
_shelx_estimated_absorpt_T_min   0.905
_exptl_absorpt_coefficient_mu    0.254
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.87328
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.278
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             472
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.25
_exptl_special_details           
;
 ? 
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_av_unetI/netI     0.0704
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            7037
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.366
_diffrn_reflns_theta_min         3.015
_diffrn_ambient_temperature      293.15
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0874
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -83.00   12.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      -14.9669  -77.0000   90.0000 95

#__ type_ start__ end____ width___ exp.time_
  2 omega  -82.00  -38.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      -14.9669 -178.0000 -120.0000 44

#__ type_ start__ end____ width___ exp.time_
  3 omega  -42.00   51.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      -14.9669   77.0000 -150.0000 93

#__ type_ start__ end____ width___ exp.time_
  4 omega  -25.00   19.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      -14.9669  -99.0000  -30.0000 44

#__ type_ start__ end____ width___ exp.time_
  5 omega  -83.00    0.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      -14.9669  -38.0000  -90.0000 83

#__ type_ start__ end____ width___ exp.time_
  6 omega   63.00   88.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       16.6856 -178.0000  -30.0000 25
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0743253000
_diffrn_orient_matrix_UB_12      0.0333777000
_diffrn_orient_matrix_UB_13      0.0088287000
_diffrn_orient_matrix_UB_21      0.0157287000
_diffrn_orient_matrix_UB_22      0.0490880000
_diffrn_orient_matrix_UB_23      0.0298819000
_diffrn_orient_matrix_UB_31      0.0123453000
_diffrn_orient_matrix_UB_32      0.0397981000
_diffrn_orient_matrix_UB_33      -0.0501382000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3800
_reflns_number_total             7037
_reflns_odcompleteness_completeness 99.79
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_special_details          
;
 _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, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_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    
;
Superflip (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_refine_diff_density_max         0.703
_refine_diff_density_min         -0.426
_refine_diff_density_rms         0.067
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.958
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     274
_refine_ls_number_reflns         7037
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.1260
_refine_ls_R_factor_gt           0.0668
_refine_ls_restrained_S_all      0.969
_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)+(0.1116P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1684
_refine_ls_wR_factor_ref         0.1931
_refine_special_details          
;
 Refined as a 2-component twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.5751(17)
 0.4249(17)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3. Restrained distances
 C23-C24
 1.62 with sigma of 0.02
4.a Secondary CH2 refined with riding coordinates:
 C7(H7A,H7B), C8(H8A,H8B), C9(H9A,H9B), C10(H10A,H10B), C11(H11A,H11B),
 C19(H19A,H19B), C20(H20A,H20B), C21(H21A,H21B), C22(H22A,H22B), C23(H23A,H23B)
4.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C13(H13), C18(H18)
4.c Idealised Me refined as rotating group:
 C12(H12A,H12B,H12C), C24(H24A,H24B,H24C)
;
_atom_sites_solution_hydrogens   geom
_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
S1 S 0.30456(11) 0.79951(12) -0.14356(8) 0.0535(4) Uani 1 1 d . . . . .
O1 O -0.1641(3) 0.9456(3) 0.2243(2) 0.0600(9) Uani 1 1 d . . . . .
N1 N 0.0460(3) 0.8075(3) 0.1443(2) 0.0392(8) Uani 1 1 d . . . . .
C1 C 0.1588(4) 0.8633(4) -0.0411(3) 0.0361(9) Uani 1 1 d . . . . .
C2 C 0.1557(4) 0.7756(4) 0.0531(3) 0.0394(9) Uani 1 1 d . . . . .
C3 C 0.2684(4) 0.6584(4) 0.0418(3) 0.0507(11) Uani 1 1 d . . . . .
H3 H 0.2817 0.5894 0.0967 0.061 Uiso 1 1 calc R . . . .
C4 C 0.3545(6) 0.6599(5) -0.0596(4) 0.0674(14) Uani 1 1 d . . . . .
H4 H 0.4341 0.5906 -0.0815 0.081 Uiso 1 1 calc R . . . .
C5 C -0.0633(4) 0.9216(4) 0.1444(3) 0.0411(10) Uani 1 1 d . . . . .
C6 C -0.0547(4) 1.0147(4) 0.0453(2) 0.0353(9) Uani 1 1 d . . . . .
C7 C 0.0388(5) 0.7153(4) 0.2449(3) 0.0489(12) Uani 1 1 d . . . . .
H7A H -0.0071 0.7676 0.3093 0.059 Uiso 1 1 calc R . . . .
H7B H 0.1367 0.6717 0.2550 0.059 Uiso 1 1 calc R . . . .
C8 C -0.0443(4) 0.6081(4) 0.2396(3) 0.0465(10) Uani 1 1 d . . . . .
H8A H -0.0009 0.5574 0.1741 0.056 Uiso 1 1 calc R . . . .
H8B H -0.1437 0.6510 0.2330 0.056 Uiso 1 1 calc R . . . .
C9 C -0.0439(4) 0.5125(4) 0.3425(3) 0.0483(11) Uani 1 1 d . . . . .
H9A H 0.0557 0.4781 0.3529 0.058 Uiso 1 1 calc R . . . .
H9B H -0.0951 0.5631 0.4067 0.058 Uiso 1 1 calc R . . . .
C10 C -0.1117(4) 0.3947(4) 0.3391(3) 0.0535(11) Uani 1 1 d . . . . .
H10A H -0.0626 0.3449 0.2740 0.064 Uiso 1 1 calc R . . . .
H10B H -0.2126 0.4282 0.3318 0.064 Uiso 1 1 calc R . . . .
C11 C -0.1039(5) 0.2991(5) 0.4431(4) 0.0655(14) Uani 1 1 d . . . . .
H11A H -0.0035 0.2706 0.4530 0.079 Uiso 1 1 calc R . . . .
H11B H -0.1581 0.3479 0.5076 0.079 Uiso 1 1 calc R . . . .
C12 C -0.1625(7) 0.1758(5) 0.4387(4) 0.0855(18) Uani 1 1 d . . . . .
H12A H -0.1079 0.1255 0.3762 0.128 Uiso 1 1 calc GR . . . .
H12B H -0.2627 0.2028 0.4308 0.128 Uiso 1 1 calc GR . . . .
H12C H -0.1544 0.1205 0.5061 0.128 Uiso 1 1 calc GR . . . .
S2 S 0.35195(12) 0.29065(12) 0.37742(8) 0.0525(3) Uani 1 1 d . . . . .
O2 O 0.4187(3) 0.5328(3) 0.2756(2) 0.0543(8) Uani 1 1 d . . . . .
N2 N 0.5237(3) 0.6778(3) 0.3439(2) 0.0407(8) Uani 1 1 d . . . . .
C13 C 0.3240(5) 0.1616(5) 0.4727(4) 0.0588(13) Uani 1 1 d . . . . .
H13 H 0.2835 0.0925 0.4583 0.071 Uiso 1 1 calc R . . . .
C14 C 0.4211(4) 0.3605(4) 0.4711(3) 0.0366(9) Uani 1 1 d . . . . .
C15 C 0.4733(3) 0.4810(4) 0.4569(2) 0.0332(8) Uani 1 1 d . . . . .
C16 C 0.4684(4) 0.5634(4) 0.3517(3) 0.0394(10) Uani 1 1 d . . . . .
C17 C 0.5768(4) 0.7170(4) 0.4307(3) 0.0382(9) Uani 1 1 d . . . . .
C18 C 0.6343(4) 0.8317(4) 0.4296(3) 0.0509(11) Uani 1 1 d . . . . .
H18 H 0.6423 0.8943 0.3697 0.061 Uiso 1 1 calc R . . . .
C19 C 0.5200(4) 0.7639(4) 0.2404(3) 0.0522(11) Uani 1 1 d . . . . .
H19A H 0.5225 0.7095 0.1793 0.063 Uiso 1 1 calc R . . . .
H19B H 0.6053 0.8023 0.2238 0.063 Uiso 1 1 calc R . . . .
C20 C 0.3841(4) 0.8774(4) 0.2500(3) 0.0500(11) Uani 1 1 d . . . . .
H20A H 0.2991 0.8391 0.2598 0.060 Uiso 1 1 calc R . . . .
H20B H 0.3769 0.9267 0.3152 0.060 Uiso 1 1 calc R . . . .
C21 C 0.3864(5) 0.9738(4) 0.1478(3) 0.0593(14) Uani 1 1 d . . . . .
H21A H 0.3892 0.9246 0.0834 0.071 Uiso 1 1 calc R . . . .
H21B H 0.4746 1.0074 0.1360 0.071 Uiso 1 1 calc R . . . .
C22 C 0.2571(6) 1.0927(5) 0.1557(4) 0.0722(15) Uani 1 1 d . . . . .
H22A H 0.2512 1.1403 0.2216 0.087 Uiso 1 1 calc R . . . .
H22B H 0.1688 1.0601 0.1631 0.087 Uiso 1 1 calc R . . . .
C23 C 0.2687(8) 1.1904(5) 0.0528(4) 0.106(2) Uani 1 1 d D . . . .
H23A H 0.3667 1.2049 0.0366 0.127 Uiso 1 1 calc R . . . .
H23B H 0.2553 1.1464 -0.0097 0.127 Uiso 1 1 calc R . . . .
C24 C 0.1749(11) 1.3138(6) 0.0579(5) 0.154(4) Uani 1 1 d D . . . .
H24A H 0.1758 1.3557 -0.0157 0.231 Uiso 1 1 calc GR . . . .
H24B H 0.2044 1.3694 0.1036 0.231 Uiso 1 1 calc GR . . . .
H24C H 0.0787 1.3029 0.0892 0.231 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
S1 C1 1.738(4) . ?
S1 C4 1.706(4) . ?
O1 C5 1.237(4) . ?
N1 C2 1.386(4) . ?
N1 C5 1.376(5) . ?
N1 C7 1.479(4) . ?
C1 C2 1.392(5) . ?
C1 C6 1.409(5) 2_575 ?
C2 C3 1.413(5) . ?
C3 C4 1.355(6) . ?
C5 C6 1.470(4) . ?
C6 C1 1.409(5) 2_575 ?
C6 C6 1.377(6) 2_575 ?
C7 C8 1.514(5) . ?
C8 C9 1.518(4) . ?
C9 C10 1.507(6) . ?
C10 C11 1.532(5) . ?
C11 C12 1.508(6) . ?
S2 C13 1.709(4) . ?
S2 C14 1.720(4) . ?
O2 C16 1.225(4) . ?
N2 C16 1.383(5) . ?
N2 C17 1.396(4) . ?
N2 C19 1.474(4) . ?
C13 C18 1.349(6) 2_666 ?
C14 C15 1.421(5) . ?
C14 C17 1.376(4) 2_666 ?
C15 C15 1.385(6) 2_666 ?
C15 C16 1.472(4) . ?
C17 C14 1.376(4) 2_666 ?
C17 C18 1.408(5) . ?
C18 C13 1.349(6) 2_666 ?
C19 C20 1.526(5) . ?
C20 C21 1.517(5) . ?
C21 C22 1.518(6) . ?
C22 C23 1.533(6) . ?
C23 C24 1.367(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
C4 S1 C1 90.8(2) . . ?
C2 N1 C7 120.5(3) . . ?
C5 N1 C2 122.5(3) . . ?
C5 N1 C7 116.9(3) . . ?
C2 C1 S1 110.4(3) . . ?
C2 C1 C6 121.5(3) . 2_575 ?
C6 C1 S1 128.1(3) 2_575 . ?
N1 C2 C1 119.4(3) . . ?
N1 C2 C3 127.2(3) . . ?
C1 C2 C3 113.4(3) . . ?
C4 C3 C2 111.0(4) . . ?
C3 C4 S1 114.4(4) . . ?
O1 C5 N1 121.7(3) . . ?
O1 C5 C6 121.3(4) . . ?
N1 C5 C6 117.0(3) . . ?
C1 C6 C5 120.4(3) 2_575 . ?
C6 C6 C1 118.4(4) 2_575 2_575 ?
C6 C6 C5 121.2(4) 2_575 . ?
N1 C7 C8 113.3(3) . . ?
C7 C8 C9 111.5(3) . . ?
C10 C9 C8 115.0(3) . . ?
C9 C10 C11 112.8(3) . . ?
C12 C11 C10 113.8(4) . . ?
C13 S2 C14 90.1(2) . . ?
C16 N2 C17 122.9(3) . . ?
C16 N2 C19 117.7(3) . . ?
C17 N2 C19 119.3(3) . . ?
C18 C13 S2 114.4(4) 2_666 . ?
C15 C14 S2 128.2(3) . . ?
C17 C14 S2 111.5(3) 2_666 . ?
C17 C14 C15 120.3(3) 2_666 . ?
C14 C15 C16 119.4(3) . . ?
C15 C15 C14 119.1(4) 2_666 . ?
C15 C15 C16 121.4(4) 2_666 . ?
O2 C16 N2 121.9(3) . . ?
O2 C16 C15 122.3(4) . . ?
N2 C16 C15 115.8(3) . . ?
N2 C17 C18 126.5(3) . . ?
C14 C17 N2 120.4(3) 2_666 . ?
C14 C17 C18 113.1(3) 2_666 . ?
C13 C18 C17 110.8(4) 2_666 . ?
N2 C19 C20 111.5(3) . . ?
C21 C20 C19 111.7(3) . . ?
C20 C21 C22 113.8(4) . . ?
C21 C22 C23 111.7(4) . . ?
C24 C23 C22 117.7(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
S1 C1 C2 N1 -179.2(3) . . . . ?
S1 C1 C2 C3 -0.6(4) . . . . ?
O1 C5 C6 C1 2.5(6) . . . 2_575 ?
O1 C5 C6 C6 -177.5(4) . . . 2_575 ?
N1 C2 C3 C4 178.8(4) . . . . ?
N1 C5 C6 C1 -177.1(3) . . . 2_575 ?
N1 C5 C6 C6 2.9(6) . . . 2_575 ?
N1 C7 C8 C9 177.7(3) . . . . ?
C1 S1 C4 C3 -0.4(4) . . . . ?
C1 C2 C3 C4 0.3(5) . . . . ?
C2 N1 C5 O1 176.6(3) . . . . ?
C2 N1 C5 C6 -3.8(5) . . . . ?
C2 N1 C7 C8 -87.3(4) . . . . ?
C2 C3 C4 S1 0.1(5) . . . . ?
C4 S1 C1 C2 0.6(3) . . . . ?
C4 S1 C1 C6 -179.9(4) . . . 2_575 ?
C5 N1 C2 C1 1.9(5) . . . . ?
C5 N1 C2 C3 -176.5(4) . . . . ?
C5 N1 C7 C8 90.2(4) . . . . ?
C6 C1 C2 N1 1.3(5) 2_575 . . . ?
C6 C1 C2 C3 179.8(3) 2_575 . . . ?
C7 N1 C2 C1 179.2(3) . . . . ?
C7 N1 C2 C3 0.8(5) . . . . ?
C7 N1 C5 O1 -0.8(5) . . . . ?
C7 N1 C5 C6 178.8(3) . . . . ?
C7 C8 C9 C10 -174.3(3) . . . . ?
C8 C9 C10 C11 178.1(3) . . . . ?
C9 C10 C11 C12 -176.4(4) . . . . ?
S2 C14 C15 C15 -179.2(3) . . . 2_666 ?
S2 C14 C15 C16 1.3(5) . . . . ?
N2 C17 C18 C13 -179.7(3) . . . 2_666 ?
N2 C19 C20 C21 174.7(3) . . . . ?
C13 S2 C14 C15 -179.3(4) . . . . ?
C13 S2 C14 C17 1.2(3) . . . 2_666 ?
C14 S2 C13 C18 -0.7(4) . . . 2_666 ?
C14 C15 C16 O2 1.0(5) . . . . ?
C14 C15 C16 N2 -178.9(3) . . . . ?
C14 C17 C18 C13 -0.9(5) 2_666 . . 2_666 ?
C15 C15 C16 O2 -178.4(4) 2_666 . . . ?
C15 C15 C16 N2 1.7(6) 2_666 . . . ?
C16 N2 C17 C14 1.4(5) . . . 2_666 ?
C16 N2 C17 C18 -179.8(3) . . . . ?
C16 N2 C19 C20 93.7(4) . . . . ?
C17 N2 C16 O2 178.0(3) . . . . ?
C17 N2 C16 C15 -2.1(5) . . . . ?
C17 N2 C19 C20 -83.8(4) . . . . ?
C17 C14 C15 C15 0.3(6) 2_666 . . 2_666 ?
C17 C14 C15 C16 -179.2(3) 2_666 . . . ?
C19 N2 C16 O2 0.6(5) . . . . ?
C19 N2 C16 C15 -179.5(3) . . . . ?
C19 N2 C17 C14 178.8(3) . . . 2_666 ?
C19 N2 C17 C18 -2.4(5) . . . . ?
C19 C20 C21 C22 -177.0(4) . . . . ?
C20 C21 C22 C23 177.2(4) . . . . ?
C21 C22 C23 C24 -167.8(6) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.5751(17)
2 0.4249(17)

