# Electronic Supplementary Material (ESI) for Organic & Biomolecular Chemistry.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# 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_1471
_database_code_depnum_ccdc_archive 'CCDC 2112855'
loop_
_audit_author_name
_audit_author_address
lizhuoqin
;XT university
China
;
_audit_update_record             
;
2021-09-29 deposited with the CCDC.	2023-02-01 downloaded from the CCDC.
;
_audit_creation_date             2021-09-26
_audit_creation_method           
;
Olex2 1.3-alpha
(compiled 2020.09.11 svn.r3730fd0d for OlexSys, GUI svn.r6159)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C21 H17 N S2'
_chemical_formula_sum            'C21 H17 N S2'
_chemical_formula_weight         347.48
_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'
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                   7.6322(5)
_cell_length_b                   14.8230(11)
_cell_length_c                   15.0281(12)
_cell_angle_alpha                83.056(7)
_cell_angle_beta                 82.898(6)
_cell_angle_gamma                89.355(6)
_cell_volume                     1674.7(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    4754
_cell_measurement_temperature    149.99(10)
_cell_measurement_theta_max      29.1780
_cell_measurement_theta_min      2.0880
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.319
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.56276
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43f (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.378
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             728
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0386
_diffrn_reflns_av_unetI/netI     0.0606
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -6
_diffrn_reflns_number            5879
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        24.999
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         2.066
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      149.99(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2684
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -55.00  34.00   1.00    2.00    --   12.05 -57.00-120.00   89
  2  ω    -19.00  80.00   1.00    2.00    --   12.05  77.00 150.00   99
  3  ω    -16.00  85.00   1.00    2.00    --   12.05  57.00  30.00  101
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0492492000
_diffrn_orient_matrix_UB_12      0.0197778000
_diffrn_orient_matrix_UB_13      -0.0406680000
_diffrn_orient_matrix_UB_21      -0.0243701000
_diffrn_orient_matrix_UB_22      -0.0365841000
_diffrn_orient_matrix_UB_23      -0.0223395000
_diffrn_orient_matrix_UB_31      -0.0758397000
_diffrn_orient_matrix_UB_32      0.0243760000
_diffrn_orient_matrix_UB_33      -0.0119424000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4765
_reflns_number_total             5879
_reflns_odcompleteness_completeness 99.78
_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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS  (Sheldrick, 2008)'
_refine_diff_density_max         1.166
_refine_diff_density_min         -0.769
_refine_diff_density_rms         0.102
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     440
_refine_ls_number_reflns         5879
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0819
_refine_ls_R_factor_gt           0.0687
_refine_ls_restrained_S_all      1.058
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1076P)²+1.9245P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1862
_refine_ls_wR_factor_ref         0.1993
_refine_special_details          
;
 Refined as a 2-component twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.762(5)
 0.238(5)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C5(H5), C10(H10), C12(H12), C15(H15), C17(H17), C18(H18),
 C23(H23), C24(H24), C26(H26), C31(H31), C33(H33), C38(H38), C40(H40), C41(H41)
3.b Idealised Me refined as rotating group:
 C19(H19A,H19B,H19C), C20(H20A,H20B,H20C), C21(H21A,H21B,H21C), C34(H34A,H34B,
 H34C), C35(H35A,H35B,H35C), C42(H42A,H42B,H42C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_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 0.87289(12) 0.31809(6) 0.62341(6) 0.0194(3) Uani 1 1 d . . . . .
S2 S 0.56099(12) 0.65402(6) 0.61991(6) 0.0187(3) Uani 1 1 d . . . . .
N1 N 0.6973(4) 0.4770(2) 0.70793(19) 0.0168(6) Uani 1 1 d . . . . .
C1 C 0.6515(5) 0.3894(2) 0.7549(2) 0.0145(8) Uani 1 1 d . . . . .
C2 C 0.5371(5) 0.3808(3) 0.8362(2) 0.0190(8) Uani 1 1 d . . . . .
H2 H 0.490564 0.432413 0.859760 0.023 Uiso 1 1 calc R U . . .
C3 C 0.4933(5) 0.2946(3) 0.8817(3) 0.0207(8) Uani 1 1 d . . . . .
H3 H 0.419846 0.289956 0.936302 0.025 Uiso 1 1 calc R U . . .
C4 C 0.5564(5) 0.2159(3) 0.8478(3) 0.0193(8) Uani 1 1 d . . . . .
C5 C 0.6672(5) 0.2259(2) 0.7661(2) 0.0179(8) Uani 1 1 d . . . . .
H5 H 0.709021 0.174242 0.741046 0.021 Uiso 1 1 calc R U . . .
C6 C 0.7171(4) 0.3110(2) 0.7210(2) 0.0149(8) Uani 1 1 d . . . . .
C7 C 0.7968(4) 0.4186(2) 0.5637(2) 0.0164(8) Uani 1 1 d . . . . .
C8 C 0.7210(4) 0.4874(2) 0.6119(2) 0.0143(7) Uani 1 1 d . . . . .
C9 C 0.6695(5) 0.5677(2) 0.5625(2) 0.0157(8) Uani 1 1 d . . . . .
C10 C 0.6968(5) 0.5789(3) 0.4683(2) 0.0192(8) Uani 1 1 d . . . . .
H10 H 0.665848 0.633459 0.436744 0.023 Uiso 1 1 calc R U . . .
C11 C 0.7699(5) 0.5094(3) 0.4208(2) 0.0182(8) Uani 1 1 d . . . . .
C12 C 0.8179(5) 0.4289(3) 0.4704(2) 0.0178(8) Uani 1 1 d . . . . .
H12 H 0.865049 0.381388 0.439997 0.021 Uiso 1 1 calc R U . . .
C13 C 0.7187(4) 0.5530(2) 0.7544(2) 0.0157(8) Uani 1 1 d . . . . .
C14 C 0.6682(4) 0.6396(2) 0.7180(2) 0.0148(8) Uani 1 1 d . . . . .
C15 C 0.6956(5) 0.7150(2) 0.7611(2) 0.0167(8) Uani 1 1 d . . . . .
H15 H 0.664821 0.772156 0.734946 0.020 Uiso 1 1 calc R U . . .
C16 C 0.7677(5) 0.7077(3) 0.8422(2) 0.0181(8) Uani 1 1 d . . . . .
C17 C 0.8156(5) 0.6210(3) 0.8787(2) 0.0181(8) Uani 1 1 d . . . . .
H17 H 0.862481 0.613811 0.933394 0.022 Uiso 1 1 calc R U . . .
C18 C 0.7943(5) 0.5452(3) 0.8345(2) 0.0191(8) Uani 1 1 d . . . . .
H18 H 0.831241 0.488532 0.858950 0.023 Uiso 1 1 calc R U . . .
C19 C 0.7986(5) 0.7917(3) 0.8863(3) 0.0211(8) Uani 1 1 d . . . . .
H19A H 0.922680 0.805034 0.878981 0.032 Uiso 1 1 calc R U . . .
H19B H 0.755594 0.781218 0.949428 0.032 Uiso 1 1 calc R U . . .
H19C H 0.737016 0.842188 0.858316 0.032 Uiso 1 1 calc R U . . .
C20 C 0.5067(5) 0.1232(3) 0.8960(3) 0.0250(9) Uani 1 1 d . . . . .
H20A H 0.380709 0.116028 0.902653 0.037 Uiso 1 1 calc R U . . .
H20B H 0.546658 0.116668 0.954506 0.037 Uiso 1 1 calc R U . . .
H20C H 0.560993 0.077583 0.861504 0.037 Uiso 1 1 calc R U . . .
C21 C 0.7966(6) 0.5213(3) 0.3195(2) 0.0231(8) Uani 1 1 d . . . . .
H21A H 0.699550 0.554929 0.297221 0.035 Uiso 1 1 calc R U . . .
H21B H 0.802627 0.462811 0.298108 0.035 Uiso 1 1 calc R U . . .
H21C H 0.904650 0.553943 0.298467 0.035 Uiso 1 1 calc R U . . .
S3 S 0.36646(12) 1.15210(6) 0.62618(6) 0.0190(3) Uani 1 1 d . . . . .
S4 S 0.07564(12) 0.81488(6) 0.62842(6) 0.0188(3) Uani 1 1 d . . . . .
N2 N 0.2020(4) 0.9733(2) 0.71427(19) 0.0164(6) Uani 1 1 d . . . . .
C22 C 0.2281(4) 0.8859(2) 0.7618(2) 0.0148(7) Uani 1 1 d . . . . .
C23 C 0.3014(5) 0.8765(3) 0.8431(2) 0.0189(8) Uani 1 1 d . . . . .
H23 H 0.337389 0.927786 0.866046 0.023 Uiso 1 1 calc R U . . .
C24 C 0.3209(5) 0.7912(3) 0.8898(3) 0.0185(8) Uani 1 1 d . . . . .
H24 H 0.365721 0.786491 0.944938 0.022 Uiso 1 1 calc R U . . .
C25 C 0.2749(5) 0.7122(3) 0.8559(2) 0.0175(8) Uani 1 1 d . . . . .
C26 C 0.2078(5) 0.7221(3) 0.7731(2) 0.0190(8) Uani 1 1 d . . . . .
H26 H 0.179678 0.670497 0.748065 0.023 Uiso 1 1 calc R U . . .
C27 C 0.1822(4) 0.8073(2) 0.7273(2) 0.0150(8) Uani 1 1 d . . . . .
C28 C 0.1754(4) 0.9156(2) 0.5703(2) 0.0150(8) Uani 1 1 d . . . . .
C29 C 0.2237(4) 0.9842(2) 0.6182(2) 0.0146(7) Uani 1 1 d . . . . .
C30 C 0.2928(4) 1.0648(2) 0.5689(2) 0.0147(7) Uani 1 1 d . . . . .
C31 C 0.3099(5) 1.0772(3) 0.4751(2) 0.0186(8) Uani 1 1 d . . . . .
H31 H 0.351302 1.132367 0.443800 0.022 Uiso 1 1 calc R U . . .
C32 C 0.2650(5) 1.0072(3) 0.4275(2) 0.0181(8) Uani 1 1 d . . . . .
C33 C 0.2006(5) 0.9259(3) 0.4758(2) 0.0188(8) Uani 1 1 d . . . . .
H33 H 0.174223 0.877961 0.445043 0.023 Uiso 1 1 calc R U . . .
C34 C 0.2881(6) 1.0192(3) 0.3259(2) 0.0239(9) Uani 1 1 d . . . . .
H34A H 0.411540 1.023955 0.303898 0.036 Uiso 1 1 calc R U . . .
H34B H 0.228937 1.073509 0.304385 0.036 Uiso 1 1 calc R U . . .
H34C H 0.238434 0.967769 0.304713 0.036 Uiso 1 1 calc R U . . .
C35 C 0.3009(5) 0.6194(3) 0.9060(3) 0.0243(9) Uani 1 1 d . . . . .
H35A H 0.233151 0.575346 0.882876 0.036 Uiso 1 1 calc R U . . .
H35B H 0.262257 0.620244 0.969177 0.036 Uiso 1 1 calc R U . . .
H35C H 0.423647 0.603631 0.897842 0.036 Uiso 1 1 calc R U . . .
C36 C 0.1514(4) 1.0491(2) 0.7613(2) 0.0141(7) Uani 1 1 d . . . . .
C37 C 0.2131(4) 1.1359(2) 0.7253(2) 0.0138(7) Uani 1 1 d . . . . .
C38 C 0.1613(5) 1.2112(3) 0.7696(2) 0.0175(8) Uani 1 1 d . . . . .
H38 H 0.199990 1.268769 0.743539 0.021 Uiso 1 1 calc R U . . .
C39 C 0.0537(5) 1.2023(3) 0.8516(2) 0.0179(8) Uani 1 1 d . . . . .
C40 C -0.0059(5) 1.1148(3) 0.8876(3) 0.0184(8) Uani 1 1 d . . . . .
H40 H -0.077147 1.106637 0.942778 0.022 Uiso 1 1 calc R U . . .
C41 C 0.0395(5) 1.0398(3) 0.8423(2) 0.0167(8) Uani 1 1 d . . . . .
H41 H -0.005449 0.982830 0.866409 0.020 Uiso 1 1 calc R U . . .
C42 C -0.0016(5) 1.2846(3) 0.8979(3) 0.0238(9) Uani 1 1 d . . . . .
H42A H 0.095972 1.326225 0.891283 0.036 Uiso 1 1 calc R U . . .
H42B H -0.037660 1.266207 0.960893 0.036 Uiso 1 1 calc R U . . .
H42C H -0.098354 1.313934 0.870968 0.036 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
S1 C6 1.764(4) . ?
S1 C7 1.774(4) . ?
S2 C9 1.769(4) . ?
S2 C14 1.763(4) . ?
N1 C1 1.425(4) . ?
N1 C8 1.422(4) . ?
N1 C13 1.417(5) . ?
C1 C2 1.405(5) . ?
C1 C6 1.388(5) . ?
C2 H2 0.9300 . ?
C2 C3 1.397(5) . ?
C3 H3 0.9300 . ?
C3 C4 1.388(6) . ?
C4 C5 1.395(5) . ?
C4 C20 1.504(5) . ?
C5 H5 0.9300 . ?
C5 C6 1.391(5) . ?
C7 C8 1.402(5) . ?
C7 C12 1.380(5) . ?
C8 C9 1.403(5) . ?
C9 C10 1.395(5) . ?
C10 H10 0.9300 . ?
C10 C11 1.397(6) . ?
C11 C12 1.399(5) . ?
C11 C21 1.499(5) . ?
C12 H12 0.9300 . ?
C13 C14 1.402(5) . ?
C13 C18 1.390(5) . ?
C14 C15 1.388(5) . ?
C15 H15 0.9300 . ?
C15 C16 1.390(5) . ?
C16 C17 1.399(5) . ?
C16 C19 1.513(5) . ?
C17 H17 0.9300 . ?
C17 C18 1.394(5) . ?
C18 H18 0.9300 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
S3 C30 1.771(4) . ?
S3 C37 1.771(4) . ?
S4 C27 1.772(4) . ?
S4 C28 1.766(4) . ?
N2 C22 1.426(5) . ?
N2 C29 1.422(4) . ?
N2 C36 1.424(5) . ?
C22 C23 1.397(5) . ?
C22 C27 1.397(5) . ?
C23 H23 0.9300 . ?
C23 C24 1.385(5) . ?
C24 H24 0.9300 . ?
C24 C25 1.397(5) . ?
C25 C26 1.395(5) . ?
C25 C35 1.510(5) . ?
C26 H26 0.9300 . ?
C26 C27 1.387(5) . ?
C28 C29 1.393(5) . ?
C28 C33 1.399(5) . ?
C29 C30 1.400(5) . ?
C30 C31 1.389(5) . ?
C31 H31 0.9300 . ?
C31 C32 1.397(5) . ?
C32 C33 1.391(5) . ?
C32 C34 1.504(5) . ?
C33 H33 0.9300 . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
C36 C37 1.397(5) . ?
C36 C41 1.391(5) . ?
C37 C38 1.397(5) . ?
C38 H38 0.9300 . ?
C38 C39 1.386(5) . ?
C39 C40 1.402(5) . ?
C39 C42 1.507(5) . ?
C40 H40 0.9300 . ?
C40 C41 1.390(5) . ?
C41 H41 0.9300 . ?
C42 H42A 0.9600 . ?
C42 H42B 0.9600 . ?
C42 H42C 0.9600 . ?

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
C6 S1 C7 99.18(17) . . ?
C14 S2 C9 98.78(17) . . ?
C8 N1 C1 118.5(3) . . ?
C13 N1 C1 121.8(3) . . ?
C13 N1 C8 119.7(3) . . ?
C2 C1 N1 120.5(3) . . ?
C6 C1 N1 121.0(3) . . ?
C6 C1 C2 118.6(3) . . ?
C1 C2 H2 120.0 . . ?
C3 C2 C1 120.0(4) . . ?
C3 C2 H2 120.0 . . ?
C2 C3 H3 119.1 . . ?
C4 C3 C2 121.8(4) . . ?
C4 C3 H3 119.1 . . ?
C3 C4 C5 117.3(3) . . ?
C3 C4 C20 121.8(4) . . ?
C5 C4 C20 120.9(4) . . ?
C4 C5 H5 119.0 . . ?
C6 C5 C4 121.9(3) . . ?
C6 C5 H5 119.0 . . ?
C1 C6 S1 120.4(3) . . ?
C1 C6 C5 120.4(3) . . ?
C5 C6 S1 119.1(3) . . ?
C8 C7 S1 119.4(3) . . ?
C12 C7 S1 119.5(3) . . ?
C12 C7 C8 121.0(3) . . ?
C7 C8 N1 121.3(3) . . ?
C7 C8 C9 118.0(3) . . ?
C9 C8 N1 120.7(3) . . ?
C8 C9 S2 119.8(3) . . ?
C10 C9 S2 119.4(3) . . ?
C10 C9 C8 120.7(3) . . ?
C9 C10 H10 119.6 . . ?
C9 C10 C11 120.9(3) . . ?
C11 C10 H10 119.6 . . ?
C10 C11 C12 118.1(3) . . ?
C10 C11 C21 120.6(4) . . ?
C12 C11 C21 121.2(4) . . ?
C7 C12 C11 121.2(3) . . ?
C7 C12 H12 119.4 . . ?
C11 C12 H12 119.4 . . ?
C14 C13 N1 119.9(3) . . ?
C18 C13 N1 121.8(3) . . ?
C18 C13 C14 118.3(3) . . ?
C13 C14 S2 120.8(3) . . ?
C15 C14 S2 118.9(3) . . ?
C15 C14 C13 120.2(3) . . ?
C14 C15 H15 119.0 . . ?
C14 C15 C16 122.0(3) . . ?
C16 C15 H15 119.0 . . ?
C15 C16 C17 117.5(3) . . ?
C15 C16 C19 120.4(3) . . ?
C17 C16 C19 122.1(3) . . ?
C16 C17 H17 119.5 . . ?
C18 C17 C16 121.1(3) . . ?
C18 C17 H17 119.5 . . ?
C13 C18 C17 120.9(3) . . ?
C13 C18 H18 119.5 . . ?
C17 C18 H18 119.5 . . ?
C16 C19 H19A 109.5 . . ?
C16 C19 H19B 109.5 . . ?
C16 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C4 C20 H20A 109.5 . . ?
C4 C20 H20B 109.5 . . ?
C4 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C11 C21 H21A 109.5 . . ?
C11 C21 H21B 109.5 . . ?
C11 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C37 S3 C30 98.86(16) . . ?
C28 S4 C27 99.25(16) . . ?
C29 N2 C22 119.2(3) . . ?
C29 N2 C36 119.6(3) . . ?
C36 N2 C22 121.1(3) . . ?
C23 C22 N2 121.3(3) . . ?
C23 C22 C27 118.3(3) . . ?
C27 C22 N2 120.5(3) . . ?
C22 C23 H23 119.7 . . ?
C24 C23 C22 120.5(3) . . ?
C24 C23 H23 119.7 . . ?
C23 C24 H24 119.2 . . ?
C23 C24 C25 121.5(4) . . ?
C25 C24 H24 119.2 . . ?
C24 C25 C35 121.3(3) . . ?
C26 C25 C24 117.6(3) . . ?
C26 C25 C35 121.1(3) . . ?
C25 C26 H26 119.4 . . ?
C27 C26 C25 121.3(3) . . ?
C27 C26 H26 119.4 . . ?
C22 C27 S4 120.4(3) . . ?
C26 C27 S4 118.7(3) . . ?
C26 C27 C22 120.7(3) . . ?
C29 C28 S4 120.1(3) . . ?
C29 C28 C33 121.0(3) . . ?
C33 C28 S4 118.9(3) . . ?
C28 C29 N2 121.2(3) . . ?
C28 C29 C30 117.9(3) . . ?
C30 C29 N2 120.9(3) . . ?
C29 C30 S3 119.8(3) . . ?
C31 C30 S3 118.8(3) . . ?
C31 C30 C29 121.4(3) . . ?
C30 C31 H31 119.9 . . ?
C30 C31 C32 120.3(3) . . ?
C32 C31 H31 119.9 . . ?
C31 C32 C34 120.6(3) . . ?
C33 C32 C31 118.8(3) . . ?
C33 C32 C34 120.6(3) . . ?
C28 C33 H33 119.7 . . ?
C32 C33 C28 120.5(3) . . ?
C32 C33 H33 119.7 . . ?
C32 C34 H34A 109.5 . . ?
C32 C34 H34B 109.5 . . ?
C32 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C25 C35 H35A 109.5 . . ?
C25 C35 H35B 109.5 . . ?
C25 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C37 C36 N2 119.7(3) . . ?
C41 C36 N2 121.9(3) . . ?
C41 C36 C37 118.4(3) . . ?
C36 C37 S3 120.9(3) . . ?
C38 C37 S3 118.7(3) . . ?
C38 C37 C36 120.3(3) . . ?
C37 C38 H38 119.2 . . ?
C39 C38 C37 121.7(3) . . ?
C39 C38 H38 119.2 . . ?
C38 C39 C40 117.4(3) . . ?
C38 C39 C42 120.7(3) . . ?
C40 C39 C42 121.8(3) . . ?
C39 C40 H40 119.3 . . ?
C41 C40 C39 121.3(3) . . ?
C41 C40 H40 119.3 . . ?
C36 C41 H41 119.6 . . ?
C40 C41 C36 120.8(3) . . ?
C40 C41 H41 119.6 . . ?
C39 C42 H42A 109.5 . . ?
C39 C42 H42B 109.5 . . ?
C39 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 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
S1 C7 C8 N1 -2.5(4) . . . . ?
S1 C7 C8 C9 177.1(2) . . . . ?
S1 C7 C12 C11 -175.9(3) . . . . ?
S2 C9 C10 C11 -175.1(3) . . . . ?
S2 C14 C15 C16 175.3(3) . . . . ?
N1 C1 C2 C3 -179.9(3) . . . . ?
N1 C1 C6 S1 5.1(5) . . . . ?
N1 C1 C6 C5 -178.1(3) . . . . ?
N1 C8 C9 S2 -4.2(4) . . . . ?
N1 C8 C9 C10 178.4(3) . . . . ?
N1 C13 C14 S2 5.4(4) . . . . ?
N1 C13 C14 C15 -177.3(3) . . . . ?
N1 C13 C18 C17 179.4(3) . . . . ?
C1 N1 C8 C7 -36.1(5) . . . . ?
C1 N1 C8 C9 144.3(3) . . . . ?
C1 N1 C13 C14 -145.0(3) . . . . ?
C1 N1 C13 C18 37.2(5) . . . . ?
C1 C2 C3 C4 -1.6(5) . . . . ?
C2 C1 C6 S1 -175.6(3) . . . . ?
C2 C1 C6 C5 1.2(5) . . . . ?
C2 C3 C4 C5 0.5(5) . . . . ?
C2 C3 C4 C20 -178.9(3) . . . . ?
C3 C4 C5 C6 1.6(5) . . . . ?
C4 C5 C6 S1 174.4(3) . . . . ?
C4 C5 C6 C1 -2.5(5) . . . . ?
C6 S1 C7 C8 32.9(3) . . . . ?
C6 S1 C7 C12 -149.1(3) . . . . ?
C6 C1 C2 C3 0.8(5) . . . . ?
C7 S1 C6 C1 -34.3(3) . . . . ?
C7 S1 C6 C5 148.8(3) . . . . ?
C7 C8 C9 S2 176.2(2) . . . . ?
C7 C8 C9 C10 -1.3(5) . . . . ?
C8 N1 C1 C2 -144.5(3) . . . . ?
C8 N1 C1 C6 34.8(5) . . . . ?
C8 N1 C13 C14 34.7(5) . . . . ?
C8 N1 C13 C18 -143.2(3) . . . . ?
C8 C7 C12 C11 2.1(5) . . . . ?
C8 C9 C10 C11 2.3(5) . . . . ?
C9 S2 C14 C13 -34.8(3) . . . . ?
C9 S2 C14 C15 147.8(3) . . . . ?
C9 C10 C11 C12 -1.2(5) . . . . ?
C9 C10 C11 C21 179.2(3) . . . . ?
C10 C11 C12 C7 -1.0(5) . . . . ?
C12 C7 C8 N1 179.4(3) . . . . ?
C12 C7 C8 C9 -0.9(5) . . . . ?
C13 N1 C1 C2 35.2(5) . . . . ?
C13 N1 C1 C6 -145.5(3) . . . . ?
C13 N1 C8 C7 144.2(3) . . . . ?
C13 N1 C8 C9 -35.4(5) . . . . ?
C13 C14 C15 C16 -2.1(5) . . . . ?
C14 S2 C9 C8 33.9(3) . . . . ?
C14 S2 C9 C10 -148.6(3) . . . . ?
C14 C13 C18 C17 1.5(5) . . . . ?
C14 C15 C16 C17 1.2(5) . . . . ?
C14 C15 C16 C19 178.9(3) . . . . ?
C15 C16 C17 C18 1.0(5) . . . . ?
C16 C17 C18 C13 -2.4(5) . . . . ?
C18 C13 C14 S2 -176.6(3) . . . . ?
C18 C13 C14 C15 0.7(5) . . . . ?
C19 C16 C17 C18 -176.6(3) . . . . ?
C20 C4 C5 C6 -179.0(3) . . . . ?
C21 C11 C12 C7 178.6(3) . . . . ?
S3 C30 C31 C32 175.4(3) . . . . ?
S3 C37 C38 C39 -174.4(3) . . . . ?
S4 C28 C29 N2 3.0(5) . . . . ?
S4 C28 C29 C30 -176.3(3) . . . . ?
S4 C28 C33 C32 174.6(3) . . . . ?
N2 C22 C23 C24 178.0(3) . . . . ?
N2 C22 C27 S4 -4.7(5) . . . . ?
N2 C22 C27 C26 179.8(3) . . . . ?
N2 C29 C30 S3 3.7(5) . . . . ?
N2 C29 C30 C31 -178.1(3) . . . . ?
N2 C36 C37 S3 -4.7(5) . . . . ?
N2 C36 C37 C38 178.5(3) . . . . ?
N2 C36 C41 C40 179.1(3) . . . . ?
C22 N2 C29 C28 35.4(5) . . . . ?
C22 N2 C29 C30 -145.3(3) . . . . ?
C22 N2 C36 C37 146.0(3) . . . . ?
C22 N2 C36 C41 -34.8(5) . . . . ?
C22 C23 C24 C25 2.5(5) . . . . ?
C23 C22 C27 S4 175.9(3) . . . . ?
C23 C22 C27 C26 0.4(5) . . . . ?
C23 C24 C25 C26 -0.2(5) . . . . ?
C23 C24 C25 C35 178.4(3) . . . . ?
C24 C25 C26 C27 -2.0(5) . . . . ?
C25 C26 C27 S4 -173.6(3) . . . . ?
C25 C26 C27 C22 1.9(5) . . . . ?
C27 S4 C28 C29 -32.5(3) . . . . ?
C27 S4 C28 C33 149.1(3) . . . . ?
C27 C22 C23 C24 -2.6(5) . . . . ?
C28 S4 C27 C22 33.4(3) . . . . ?
C28 S4 C27 C26 -151.0(3) . . . . ?
C28 C29 C30 S3 -176.9(3) . . . . ?
C28 C29 C30 C31 1.2(5) . . . . ?
C29 N2 C22 C23 145.1(3) . . . . ?
C29 N2 C22 C27 -34.2(5) . . . . ?
C29 N2 C36 C37 -35.1(5) . . . . ?
C29 N2 C36 C41 144.0(3) . . . . ?
C29 C28 C33 C32 -3.9(5) . . . . ?
C29 C30 C31 C32 -2.8(6) . . . . ?
C30 S3 C37 C36 34.2(3) . . . . ?
C30 S3 C37 C38 -149.1(3) . . . . ?
C30 C31 C32 C33 1.0(6) . . . . ?
C30 C31 C32 C34 -178.2(4) . . . . ?
C31 C32 C33 C28 2.3(5) . . . . ?
C33 C28 C29 N2 -178.6(3) . . . . ?
C33 C28 C29 C30 2.1(5) . . . . ?
C34 C32 C33 C28 -178.5(4) . . . . ?
C35 C25 C26 C27 179.4(3) . . . . ?
C36 N2 C22 C23 -36.1(5) . . . . ?
C36 N2 C22 C27 144.6(3) . . . . ?
C36 N2 C29 C28 -143.5(3) . . . . ?
C36 N2 C29 C30 35.8(5) . . . . ?
C36 C37 C38 C39 2.4(5) . . . . ?
C37 S3 C30 C29 -33.4(3) . . . . ?
C37 S3 C30 C31 148.4(3) . . . . ?
C37 C36 C41 C40 -1.8(5) . . . . ?
C37 C38 C39 C40 -1.7(5) . . . . ?
C37 C38 C39 C42 -179.5(3) . . . . ?
C38 C39 C40 C41 -0.7(5) . . . . ?
C39 C40 C41 C36 2.5(5) . . . . ?
C41 C36 C37 S3 176.1(3) . . . . ?
C41 C36 C37 C38 -0.6(5) . . . . ?
C42 C39 C40 C41 177.1(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.627
_oxdiff_exptl_absorpt_empirical_full_min 0.458
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.762(5)
2 0.238(5)

