# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 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 
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data_2_pl
_audit_block_doi                 10.5517/ccdc.csd.cc295rpy
_database_code_depnum_ccdc_archive 'CCDC 2120700'
loop_
_audit_author_name
_audit_author_address
'Yingyu Li'
;Bohai university
China
;
_audit_update_record             
;
2021-11-08 deposited with the CCDC.	2024-01-02 downloaded from the CCDC.
;
_audit_creation_date             2021-11-08
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.06.28 svn.raecde09e for OlexSys, GUI svn.r6132)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C20 H18 N2 S2, Cd Cl4'
_chemical_formula_sum            'C20 H18 Cd Cl4 N2 S2'
_chemical_formula_weight         604.68
_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'
Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'

_cell_length_a                   8.7055(7)
_cell_length_b                   15.5617(12)
_cell_length_c                   17.0736(13)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2313.0(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    5216
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      24.64
_cell_measurement_theta_min      2.39
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.597
_exptl_absorpt_correction_T_max  0.787
_exptl_absorpt_correction_T_min  0.746
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.736
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1200
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.15
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0374
_diffrn_reflns_av_unetI/netI     0.0477
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            13653
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.449
_diffrn_reflns_theta_min         1.771
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           30.0
_diffrn_source_power             1.2
_diffrn_source_voltage           40.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.748
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.991
_reflns_number_gt                3754
_reflns_number_total             4264
_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 v8.34A (Bruker, 2013)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         1.089
_refine_diff_density_min         -0.690
_refine_diff_density_rms         0.138
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.29(10)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.119
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     263
_refine_ls_number_reflns         4264
_refine_ls_number_restraints     18
_refine_ls_R_factor_all          0.0772
_refine_ls_R_factor_gt           0.0697
_refine_ls_restrained_S_all      1.127
_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)+(0.0735P)²+12.9569P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1887
_refine_ls_wR_factor_ref         0.1931
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.71(10)
 0.29(10)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
3. Uiso/Uaniso restraints and constraints
Uanis(S1) \\sim Ueq, Uanis(C1) \\sim Ueq, Uanis(C3) \\sim Ueq: with sigma of
0.01 and sigma for terminal atoms of 0.02
4.a Secondary CH2 refined with riding coordinates:
 C16(H16A,H16B), C5(H5A,H5B)
4.b Aromatic/amide H refined with riding coordinates:
 C20(H20), C9(H9), C13(H13), C15(H15), C12(H12), C7(H7), C18(H18), C6(H6),
 C14(H14), C8(H8), C19(H19), C3(H3), C1(H1), C2(H2)
;
_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
S2 S -0.3093(8) 0.0619(4) 0.1124(4) 0.0909(16) Uani 1 1 d . . . . .
S1 S 0.0276(12) 0.9615(5) -0.2159(4) 0.129(3) Uani 1 1 d . U . . .
N2 N -0.4535(14) 0.3246(8) -0.0064(6) 0.048(2) Uani 1 1 d . . . . .
N1 N 0.0006(13) 0.6912(7) -0.0662(8) 0.053(3) Uani 1 1 d . . . . .
C20 C -0.2835(13) 0.0466(7) 0.0131(8) 0.037(3) Uani 1 1 d . . . . .
H20 H -0.226448 0.004493 -0.012270 0.044 Uiso 1 1 calc R U . . .
C11 C -0.2740(15) 0.4695(8) -0.0305(8) 0.039(3) Uani 1 1 d . . . . .
C17 C -0.4499(17) 0.1725(9) 0.0312(7) 0.048(3) Uani 1 1 d . . . . .
C10 C -0.1768(15) 0.5479(8) -0.0413(7) 0.037(3) Uani 1 1 d . . . . .
C9 C -0.1692(19) 0.5876(10) -0.1165(8) 0.057(4) Uani 1 1 d . . . . .
H9 H -0.226289 0.566167 -0.158161 0.068 Uiso 1 1 calc R U . . .
C13 C -0.308(2) 0.4396(10) 0.0437(8) 0.065(5) Uani 1 1 d . . . . .
H13 H -0.271578 0.468792 0.087342 0.078 Uiso 1 1 calc R U . . .
C15 C -0.4228(17) 0.3496(9) -0.0795(8) 0.053(3) Uani 1 1 d . . . . .
H15 H -0.457292 0.317211 -0.121742 0.064 Uiso 1 1 calc R U . . .
C12 C -0.341(2) 0.4226(11) -0.0919(11) 0.066(4) Uani 1 1 d . . . . .
H12 H -0.328680 0.442257 -0.142965 0.079 Uiso 1 1 calc R U . . .
C7 C -0.0093(17) 0.6563(9) 0.0045(9) 0.056(4) Uani 1 1 d . . . . .
H7 H 0.044441 0.681401 0.045606 0.067 Uiso 1 1 calc R U . . .
C18 C -0.420(2) 0.1471(11) 0.1069(9) 0.066(4) Uani 1 1 d . . . . .
H18 H -0.457898 0.175455 0.150614 0.079 Uiso 1 1 calc R U . . .
C6 C -0.076(2) 0.6580(11) -0.1262(10) 0.067(4) Uani 1 1 d . . . . .
H6 H -0.066240 0.682790 -0.175555 0.081 Uiso 1 1 calc R U . . .
C14 C -0.3950(19) 0.3683(11) 0.0532(9) 0.064(4) Uani 1 1 d . . . . .
H14 H -0.414510 0.349064 0.103806 0.077 Uiso 1 1 calc R U . . .
C8 C -0.0949(19) 0.5853(9) 0.0189(10) 0.062(4) Uani 1 1 d . . . . .
H8 H -0.098386 0.561896 0.068977 0.074 Uiso 1 1 calc R U . . .
C19 C -0.376(2) 0.1180(11) -0.0219(10) 0.070(5) Uani 1 1 d . . . . .
H19 H -0.383358 0.125649 -0.075800 0.084 Uiso 1 1 calc R U . . .
C4 C 0.050(3) 0.8363(10) -0.1215(11) 0.080(5) Uani 1 1 d . . . . .
C16 C -0.5475(19) 0.2487(10) 0.0072(12) 0.068(4) Uani 1 1 d . . . . .
H16A H -0.603430 0.234634 -0.040296 0.082 Uiso 1 1 calc R U . . .
H16B H -0.621909 0.260781 0.047987 0.082 Uiso 1 1 calc R U . . .
C3 C 0.126(3) 0.8735(16) -0.1785(13) 0.096(6) Uani 1 1 d . U . . .
H3 H 0.220965 0.854950 -0.196681 0.115 Uiso 1 1 calc R U . . .
C5 C 0.104(2) 0.7653(13) -0.0721(13) 0.086(6) Uani 1 1 d . . . . .
H5A H 0.201647 0.745665 -0.092388 0.103 Uiso 1 1 calc R U . . .
H5B H 0.121575 0.787416 -0.019776 0.103 Uiso 1 1 calc R U . . .
C1 C -0.109(3) 0.9436(15) -0.1622(14) 0.097(7) Uani 1 1 d . U . . .
H1 H -0.195218 0.979155 -0.162927 0.117 Uiso 1 1 calc R U . . .
C2 C -0.103(2) 0.8755(13) -0.1139(13) 0.089(6) Uani 1 1 d . . . . .
H2 H -0.181608 0.856463 -0.081397 0.107 Uiso 1 1 calc R U . . .
Cd1 Cd -0.55323(14) 0.63399(8) -0.23421(6) 0.0625(4) Uani 1 1 d . . . . .
Cl3 Cl -0.4745(6) 0.4901(3) -0.2810(2) 0.0794(14) Uani 1 1 d . . . . .
Cl2 Cl -0.8037(4) 0.6809(3) -0.2890(2) 0.0624(10) Uani 1 1 d . . . . .
Cl1 Cl -0.3387(5) 0.7239(4) -0.2853(3) 0.0884(16) Uani 1 1 d . . . . .
Cl4 Cl -0.5665(5) 0.6333(3) -0.08940(19) 0.0635(9) 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
S2 C20 1.727(14) . ?
S2 C18 1.639(18) . ?
S1 C3 1.74(3) . ?
S1 C1 1.53(2) . ?
N2 C15 1.334(18) . ?
N2 C14 1.326(18) . ?
N2 C16 1.456(19) . ?
N1 C7 1.33(2) . ?
N1 C6 1.33(2) . ?
N1 C5 1.47(2) . ?
C20 H20 0.9300 . ?
C20 C19 1.49(2) . ?
C11 C10 1.496(18) . ?
C11 C13 1.381(19) . ?
C11 C12 1.40(2) . ?
C17 C18 1.38(2) . ?
C17 C19 1.40(2) . ?
C17 C16 1.51(2) . ?
C10 C9 1.425(18) . ?
C10 C8 1.38(2) . ?
C9 H9 0.9300 . ?
C9 C6 1.37(2) . ?
C13 H13 0.9300 . ?
C13 C14 1.35(2) . ?
C15 H15 0.9300 . ?
C15 C12 1.36(2) . ?
C12 H12 0.9300 . ?
C7 H7 0.9300 . ?
C7 C8 1.36(2) . ?
C18 H18 0.9300 . ?
C6 H6 0.9300 . ?
C14 H14 0.9300 . ?
C8 H8 0.9300 . ?
C19 H19 0.9300 . ?
C4 C3 1.31(3) . ?
C4 C5 1.47(3) . ?
C4 C2 1.47(3) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C3 H3 0.9300 . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C1 H1 0.9300 . ?
C1 C2 1.34(3) . ?
C2 H2 0.9300 . ?
Cd1 Cl3 2.474(4) . ?
Cd1 Cl2 2.482(4) . ?
Cd1 Cl1 2.491(5) . ?
Cd1 Cl4 2.475(3) . ?

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
C18 S2 C20 97.5(7) . . ?
C1 S1 C3 91.1(12) . . ?
C15 N2 C16 119.9(13) . . ?
C14 N2 C15 119.4(13) . . ?
C14 N2 C16 120.7(14) . . ?
C7 N1 C5 115.1(14) . . ?
C6 N1 C7 120.8(13) . . ?
C6 N1 C5 124.1(15) . . ?
S2 C20 H20 128.6 . . ?
C19 C20 S2 102.8(10) . . ?
C19 C20 H20 128.6 . . ?
C13 C11 C10 120.7(12) . . ?
C13 C11 C12 114.8(13) . . ?
C12 C11 C10 124.4(13) . . ?
C18 C17 C19 110.2(15) . . ?
C18 C17 C16 126.0(14) . . ?
C19 C17 C16 123.9(14) . . ?
C9 C10 C11 119.4(11) . . ?
C8 C10 C11 122.9(11) . . ?
C8 C10 C9 117.6(13) . . ?
C10 C9 H9 120.6 . . ?
C6 C9 C10 118.8(13) . . ?
C6 C9 H9 120.6 . . ?
C11 C13 H13 119.7 . . ?
C14 C13 C11 120.5(14) . . ?
C14 C13 H13 119.7 . . ?
N2 C15 H15 120.1 . . ?
N2 C15 C12 119.7(14) . . ?
C12 C15 H15 120.1 . . ?
C11 C12 H12 118.8 . . ?
C15 C12 C11 122.4(16) . . ?
C15 C12 H12 118.8 . . ?
N1 C7 H7 118.9 . . ?
N1 C7 C8 122.3(14) . . ?
C8 C7 H7 118.9 . . ?
S2 C18 H18 123.2 . . ?
C17 C18 S2 113.6(12) . . ?
C17 C18 H18 123.2 . . ?
N1 C6 C9 120.9(14) . . ?
N1 C6 H6 119.6 . . ?
C9 C6 H6 119.6 . . ?
N2 C14 C13 122.9(15) . . ?
N2 C14 H14 118.6 . . ?
C13 C14 H14 118.6 . . ?
C10 C8 H8 120.2 . . ?
C7 C8 C10 119.5(14) . . ?
C7 C8 H8 120.2 . . ?
C20 C19 H19 122.0 . . ?
C17 C19 C20 116.0(14) . . ?
C17 C19 H19 122.0 . . ?
C3 C4 C5 127(3) . . ?
C3 C4 C2 109.8(19) . . ?
C5 C4 C2 124(2) . . ?
N2 C16 C17 111.3(12) . . ?
N2 C16 H16A 109.4 . . ?
N2 C16 H16B 109.4 . . ?
C17 C16 H16A 109.4 . . ?
C17 C16 H16B 109.4 . . ?
H16A C16 H16B 108.0 . . ?
S1 C3 H3 124.1 . . ?
C4 C3 S1 112(2) . . ?
C4 C3 H3 124.1 . . ?
N1 C5 C4 115.8(17) . . ?
N1 C5 H5A 108.3 . . ?
N1 C5 H5B 108.3 . . ?
C4 C5 H5A 108.3 . . ?
C4 C5 H5B 108.3 . . ?
H5A C5 H5B 107.4 . . ?
S1 C1 H1 120.7 . . ?
C2 C1 S1 119(2) . . ?
C2 C1 H1 120.7 . . ?
C4 C2 H2 125.9 . . ?
C1 C2 C4 108.2(19) . . ?
C1 C2 H2 125.9 . . ?
Cl3 Cd1 Cl2 112.80(16) . . ?
Cl3 Cd1 Cl1 100.8(2) . . ?
Cl3 Cd1 Cl4 109.34(14) . . ?
Cl2 Cd1 Cl1 111.19(16) . . ?
Cl4 Cd1 Cl2 109.70(14) . . ?
Cl4 Cd1 Cl1 112.77(18) . . ?

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
S2 C20 C19 C17 0.3(16) . . . . ?
S1 C1 C2 C4 4(3) . . . . ?
N2 C15 C12 C11 6(3) . . . . ?
N1 C7 C8 C10 -1(2) . . . . ?
C20 S2 C18 C17 0.6(15) . . . . ?
C11 C10 C9 C6 -178.1(14) . . . . ?
C11 C10 C8 C7 180.0(13) . . . . ?
C11 C13 C14 N2 -1(3) . . . . ?
C10 C11 C13 C14 -179.4(15) . . . . ?
C10 C11 C12 C15 177.1(14) . . . . ?
C10 C9 C6 N1 -3(2) . . . . ?
C9 C10 C8 C7 -1(2) . . . . ?
C13 C11 C10 C9 -167.1(15) . . . . ?
C13 C11 C10 C8 12(2) . . . . ?
C13 C11 C12 C15 -5(2) . . . . ?
C15 N2 C14 C13 2(3) . . . . ?
C15 N2 C16 C17 103.5(17) . . . . ?
C12 C11 C10 C9 11(2) . . . . ?
C12 C11 C10 C8 -170.4(15) . . . . ?
C12 C11 C13 C14 3(2) . . . . ?
C7 N1 C6 C9 1(2) . . . . ?
C7 N1 C5 C4 -140.2(18) . . . . ?
C18 S2 C20 C19 -0.5(12) . . . . ?
C18 C17 C19 C20 0(2) . . . . ?
C18 C17 C16 N2 94.7(19) . . . . ?
C6 N1 C7 C8 1(2) . . . . ?
C6 N1 C5 C4 42(3) . . . . ?
C14 N2 C15 C12 -4(2) . . . . ?
C14 N2 C16 C17 -75.0(19) . . . . ?
C8 C10 C9 C6 3(2) . . . . ?
C19 C17 C18 S2 -0.5(19) . . . . ?
C19 C17 C16 N2 -84.6(19) . . . . ?
C16 N2 C15 C12 177.0(15) . . . . ?
C16 N2 C14 C13 -179.3(16) . . . . ?
C16 C17 C18 S2 -179.9(12) . . . . ?
C16 C17 C19 C20 179.6(13) . . . . ?
C3 S1 C1 C2 -1(2) . . . . ?
C3 C4 C5 N1 -128(2) . . . . ?
C3 C4 C2 C1 -7(3) . . . . ?
C5 N1 C7 C8 -177.3(16) . . . . ?
C5 N1 C6 C9 179.1(16) . . . . ?
C5 C4 C3 S1 -174.3(17) . . . . ?
C5 C4 C2 C1 174(2) . . . . ?
C1 S1 C3 C4 -3.8(19) . . . . ?
C2 C4 C3 S1 7(2) . . . . ?
C2 C4 C5 N1 51(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.71(10)
2 0.29(10)

####################################################################### 
# 
# 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_2
_database_code_depnum_ccdc_archive 'CCDC 2232465'
loop_
_audit_author_name
_audit_author_address
'Yingyu Li'
;Bohai university
China
;
_audit_update_record             
;
2022-12-23 deposited with the CCDC.	2024-01-02 downloaded from the CCDC.
;
_audit_creation_date             2022-11-21
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.06.28 svn.raecde09e for OlexSys, GUI svn.r6132)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'Br4 Zn, C20 H18 N2 S1.749, 0.251(S)'
_chemical_formula_sum            'C20 H18 Br4 N2 S2 Zn'
_chemical_formula_weight         735.49
_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'
Br Br -0.2901 2.4595 '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'
Zn Zn 0.2839 1.4301 '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           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   8.6729(4)
_cell_length_b                   16.0066(8)
_cell_length_c                   17.1150(8)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2376.0(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    5777
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      23.26
_cell_measurement_theta_min      2.38
_shelx_estimated_absorpt_T_max   0.382
_shelx_estimated_absorpt_T_min   0.314
_exptl_absorpt_coefficient_mu    7.947
_exptl_absorpt_correction_T_max  0.304
_exptl_absorpt_correction_T_min  0.241
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'light yellow'
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    2.056
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1416
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.15
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1427
_diffrn_reflns_av_unetI/netI     0.0501
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            46004
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.025
_diffrn_reflns_theta_max         25.025
_diffrn_reflns_theta_min         1.742
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.752
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     1.000
_reflns_number_gt                3213
_reflns_number_total             4196
_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 V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.635
_refine_diff_density_min         -0.577
_refine_diff_density_rms         0.093
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.00(2)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     282
_refine_ls_number_reflns         4194
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.0634
_refine_ls_R_factor_gt           0.0388
_refine_ls_restrained_S_all      1.026
_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)+(0.0151P)²+5.6468P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0723
_refine_ls_wR_factor_ref         0.0829
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 1.00(2)
 0.00(2)
2. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups, H8 of C8, H10 of C10, H12 of C12, H13 of C13, H14 of C14,
   H19 of C19, H15 of C15, H20 of C20, H4 of C4, H7 of C7, H6 of C6, H5 of C5
 At 1.5 times of:
  H17 of C17, H1 of C1
3. Uiso/Uaniso restraints and constraints
Uanis(C1) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(S2) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
4. Others
 Sof(Br4A)=Sof(S2A)=1-FVAR(1)
 Sof(Br4)=Sof(S2)=FVAR(1)
5.a Secondary CH2 refined with riding coordinates:
 C16(H16A,H16B), C18(H18A,H18B)
5.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C4(H4), C5(H5), C6(H6), C7(H7), C8(H8), C10(H10), C12(H12), C13(H13),
 C14(H14), C15(H15), C17(H17), C19(H19), C20(H20)
;
_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
Br1 Br 1.31589(11) 0.32468(7) 0.78551(6) 0.0575(3) Uani 1 1 d . . . . .
Br2 Br 1.10351(15) 0.38265(8) 0.58995(6) 0.0641(3) Uani 1 1 d . . . . .
Zn1 Zn 1.06956(13) 0.35692(7) 0.72723(6) 0.0459(3) Uani 1 1 d . . . . .
Br3 Br 0.96086(14) 0.48215(9) 0.78154(7) 0.0786(4) Uani 1 1 d . . . . .
Br4 Br 0.9118(4) 0.2351(2) 0.7368(3) 0.0892(12) Uani 0.749(9) 1 d . . P A 1
S1 S 0.4647(4) 0.0450(2) 0.72766(18) 0.0727(9) Uani 1 1 d . . . . .
S2 S 0.8109(5) 0.9438(2) 0.4961(3) 0.0693(16) Uani 0.749(9) 1 d . U P A 1
C1 C 0.803(2) 0.9172(15) 0.3937(14) 0.041(5) Uani 1 1 d . U . . .
H1 H 0.757852 0.942994 0.350712 0.061 Uiso 1 1 calc R U . A 1
N1 N 0.5051(8) 0.2974(4) 0.5604(5) 0.0385(19) Uani 1 1 d . . . . .
N2 N 0.9480(8) 0.6582(5) 0.5093(4) 0.0418(18) Uani 1 1 d . . . . .
C2 C 0.9557(10) 0.8105(6) 0.4770(5) 0.040(2) Uani 1 1 d . . . . .
C3 C 0.7670(10) 0.5194(5) 0.5303(5) 0.035(2) Uani 1 1 d . . . . .
C4 C 0.5845(11) 0.3285(6) 0.6206(5) 0.046(2) Uani 1 1 d . . . . .
H4 H 0.581219 0.301294 0.668520 0.055 Uiso 1 1 calc R U . . .
C5 C 0.6714(11) 0.4004(6) 0.6131(5) 0.041(2) Uani 1 1 d . . . . .
H5 H 0.726700 0.420888 0.655482 0.049 Uiso 1 1 calc R U . . .
C6 C 0.8129(12) 0.5676(6) 0.5926(6) 0.047(2) Uani 1 1 d . . . . .
H6 H 0.784047 0.552904 0.643132 0.057 Uiso 1 1 calc R U . . .
C7 C 0.5088(10) 0.3359(6) 0.4908(6) 0.044(2) Uani 1 1 d . . . . .
H7 H 0.453735 0.313397 0.449157 0.053 Uiso 1 1 calc R U . . .
C8 C 0.9021(12) 0.6379(6) 0.5801(5) 0.050(3) Uani 1 1 d . . . . .
H8 H 0.930161 0.671253 0.622204 0.060 Uiso 1 1 calc R U . . .
C9 C 0.4620(10) 0.1578(5) 0.6243(5) 0.040(2) Uani 1 1 d . . . . .
C10 C 0.5914(11) 0.4073(6) 0.4798(5) 0.042(2) Uani 1 1 d . . . . .
H10 H 0.591504 0.432987 0.431106 0.051 Uiso 1 1 calc R U . . .
C11 C 0.6758(10) 0.4423(5) 0.5410(5) 0.0320(19) Uani 1 1 d . . . . .
C12 C 0.9042(12) 0.8316(7) 0.4035(6) 0.057(3) Uani 1 1 d . . . . .
H12 H 0.926241 0.798082 0.360581 0.068 Uiso 1 1 calc R U . . .
C13 C 0.9051(13) 0.6127(6) 0.4471(6) 0.055(3) Uani 1 1 d . . . . .
H13 H 0.935960 0.628376 0.397199 0.066 Uiso 1 1 calc R U . . .
C14 C 0.6068(11) 0.1175(6) 0.6174(6) 0.049(2) Uani 1 1 d . . . . .
H14 H 0.680916 0.131461 0.580377 0.058 Uiso 1 1 calc R U . . .
C15 C 0.3745(12) 0.1249(7) 0.6830(6) 0.058(3) Uani 1 1 d . . . . .
H15 H 0.277063 0.144244 0.696616 0.070 Uiso 1 1 calc R U . . .
C16 C 0.4030(10) 0.2232(5) 0.5703(6) 0.049(3) Uani 1 1 d . . . . .
H16A H 0.303604 0.242116 0.589327 0.059 Uiso 1 1 calc R U . . .
H16B H 0.386472 0.197958 0.519424 0.059 Uiso 1 1 calc R U . . .
C17 C 0.9126(13) 0.8686(7) 0.5314(6) 0.061(3) Uani 1 1 d . . . . .
H17 H 0.939626 0.865052 0.583929 0.092 Uiso 1 1 calc R U . A 1
C18 C 1.0485(11) 0.7344(6) 0.4959(6) 0.051(3) Uani 1 1 d . . . . .
H18A H 1.109383 0.744916 0.542367 0.061 Uiso 1 1 calc R U . . .
H18B H 1.119123 0.723112 0.453171 0.061 Uiso 1 1 calc R U . . .
C19 C 0.8155(13) 0.5430(6) 0.4577(6) 0.054(3) Uani 1 1 d . . . . .
H19 H 0.787243 0.511209 0.414527 0.065 Uiso 1 1 calc R U . . .
C20 C 0.6243(13) 0.0559(7) 0.6712(7) 0.060(3) Uani 1 1 d . . . . .
H20 H 0.712883 0.023590 0.676510 0.071 Uiso 1 1 calc R U . . .
Br4A Br 0.8644(10) 0.2659(7) 0.7727(6) 0.074(3) Uani 0.251(9) 1 d . . P A 2
S2A S 0.829(4) 0.912(2) 0.407(2) 0.095(11) Uani 0.251(9) 1 d . . P A 2


_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
Br1 Zn1 2.4135(14) . ?
Br2 Zn1 2.4035(15) . ?
Zn1 Br3 2.4022(15) . ?
Zn1 Br4 2.388(3) . ?
Zn1 Br4A 2.428(7) . ?
S1 C15 1.683(11) . ?
S1 C20 1.697(12) . ?
S2 C1 1.81(2) . ?
S2 C17 1.610(13) . ?
C1 H1 0.9300 . ?
C1 C12 1.64(2) . ?
N1 C4 1.336(11) . ?
N1 C7 1.342(12) . ?
N1 C16 1.491(11) . ?
N2 C8 1.315(12) . ?
N2 C13 1.342(12) . ?
N2 C18 1.517(11) . ?
C2 C12 1.376(13) . ?
C2 C17 1.369(13) . ?
C2 C18 1.496(13) . ?
C3 C6 1.376(13) . ?
C3 C11 1.477(12) . ?
C3 C19 1.365(13) . ?
C4 H4 0.9300 . ?
C4 C5 1.381(13) . ?
C5 H5 0.9300 . ?
C5 C11 1.404(12) . ?
C6 H6 0.9300 . ?
C6 C8 1.382(13) . ?
C7 H7 0.9300 . ?
C7 C10 1.362(13) . ?
C8 H8 0.9300 . ?
C9 C14 1.417(13) . ?
C9 C15 1.364(13) . ?
C9 C16 1.487(13) . ?
C10 H10 0.9300 . ?
C10 C11 1.395(12) . ?
C12 H12 0.9300 . ?
C13 H13 0.9300 . ?
C13 C19 1.372(14) . ?
C14 H14 0.9300 . ?
C14 C20 1.358(14) . ?
C15 H15 0.9300 . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C17 H17 0.9300 . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C19 H19 0.9300 . ?
C20 H20 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
Br1 Zn1 Br4A 112.84(19) . . ?
Br2 Zn1 Br1 109.40(6) . . ?
Br2 Zn1 Br4A 120.4(2) . . ?
Br3 Zn1 Br1 111.46(6) . . ?
Br3 Zn1 Br2 106.46(6) . . ?
Br3 Zn1 Br4A 95.1(3) . . ?
Br4 Zn1 Br1 107.72(9) . . ?
Br4 Zn1 Br2 106.09(12) . . ?
Br4 Zn1 Br3 115.47(15) . . ?
C15 S1 C20 92.5(5) . . ?
C17 S2 C1 102.1(9) . . ?
S2 C1 H1 132.8 . . ?
C12 C1 S2 94.4(12) . . ?
C12 C1 H1 132.8 . . ?
C4 N1 C7 120.0(8) . . ?
C4 N1 C16 121.1(8) . . ?
C7 N1 C16 118.8(8) . . ?
C8 N2 C13 120.8(8) . . ?
C8 N2 C18 120.8(8) . . ?
C13 N2 C18 118.3(8) . . ?
C12 C2 C18 124.9(9) . . ?
C17 C2 C12 111.5(9) . . ?
C17 C2 C18 123.6(10) . . ?
C6 C3 C11 121.8(8) . . ?
C19 C3 C6 117.5(9) . . ?
C19 C3 C11 120.7(8) . . ?
N1 C4 H4 119.3 . . ?
N1 C4 C5 121.4(8) . . ?
C5 C4 H4 119.3 . . ?
C4 C5 H5 120.2 . . ?
C4 C5 C11 119.6(8) . . ?
C11 C5 H5 120.2 . . ?
C3 C6 H6 120.1 . . ?
C3 C6 C8 119.8(9) . . ?
C8 C6 H6 120.1 . . ?
N1 C7 H7 119.3 . . ?
N1 C7 C10 121.3(9) . . ?
C10 C7 H7 119.3 . . ?
N2 C8 C6 120.9(9) . . ?
N2 C8 H8 119.5 . . ?
C6 C8 H8 119.5 . . ?
C14 C9 C16 125.0(9) . . ?
C15 C9 C14 112.2(9) . . ?
C15 C9 C16 122.6(9) . . ?
C7 C10 H10 119.7 . . ?
C7 C10 C11 120.7(8) . . ?
C11 C10 H10 119.7 . . ?
C5 C11 C3 121.5(8) . . ?
C10 C11 C3 121.5(8) . . ?
C10 C11 C5 116.9(8) . . ?
C1 C12 H12 120.9 . . ?
C2 C12 C1 118.3(11) . . ?
C2 C12 H12 120.9 . . ?
N2 C13 H13 120.2 . . ?
N2 C13 C19 119.6(8) . . ?
C19 C13 H13 120.2 . . ?
C9 C14 H14 124.0 . . ?
C20 C14 C9 111.9(9) . . ?
C20 C14 H14 124.0 . . ?
S1 C15 H15 124.2 . . ?
C9 C15 S1 111.7(8) . . ?
C9 C15 H15 124.2 . . ?
N1 C16 H16A 108.5 . . ?
N1 C16 H16B 108.5 . . ?
C9 C16 N1 115.2(8) . . ?
C9 C16 H16A 108.5 . . ?
C9 C16 H16B 108.5 . . ?
H16A C16 H16B 107.5 . . ?
S2 C17 H17 123.2 . . ?
C2 C17 S2 113.7(9) . . ?
C2 C17 H17 123.2 . . ?
N2 C18 H18A 109.2 . . ?
N2 C18 H18B 109.2 . . ?
C2 C18 N2 112.2(7) . . ?
C2 C18 H18A 109.2 . . ?
C2 C18 H18B 109.2 . . ?
H18A C18 H18B 107.9 . . ?
C3 C19 C13 121.3(9) . . ?
C3 C19 H19 119.3 . . ?
C13 C19 H19 119.3 . . ?
S1 C20 H20 124.2 . . ?
C14 C20 S1 111.7(9) . . ?
C14 C20 H20 124.2 . . ?

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
S2 C1 C12 C2 -0.1(15) . . . . ?
C1 S2 C17 C2 -1.5(11) . . . . ?
N1 C4 C5 C11 0.6(14) . . . . ?
N1 C7 C10 C11 0.4(14) . . . . ?
N2 C13 C19 C3 0.9(17) . . . . ?
C3 C6 C8 N2 -2.1(15) . . . . ?
C4 N1 C7 C10 -0.5(13) . . . . ?
C4 N1 C16 C9 -37.5(12) . . . . ?
C4 C5 C11 C3 179.9(8) . . . . ?
C4 C5 C11 C10 -0.7(13) . . . . ?
C6 C3 C11 C5 -19.9(13) . . . . ?
C6 C3 C11 C10 160.7(9) . . . . ?
C6 C3 C19 C13 -0.8(16) . . . . ?
C7 N1 C4 C5 0.0(13) . . . . ?
C7 N1 C16 C9 146.6(9) . . . . ?
C7 C10 C11 C3 179.6(8) . . . . ?
C7 C10 C11 C5 0.2(13) . . . . ?
C8 N2 C13 C19 -1.6(16) . . . . ?
C8 N2 C18 C2 -93.2(11) . . . . ?
C9 C14 C20 S1 1.8(12) . . . . ?
C11 C3 C6 C8 178.0(8) . . . . ?
C11 C3 C19 C13 -177.5(9) . . . . ?
C12 C2 C17 S2 1.5(11) . . . . ?
C12 C2 C18 N2 -84.9(12) . . . . ?
C13 N2 C8 C6 2.2(15) . . . . ?
C13 N2 C18 C2 85.9(11) . . . . ?
C14 C9 C15 S1 -1.2(11) . . . . ?
C14 C9 C16 N1 -55.8(13) . . . . ?
C15 S1 C20 C14 -2.2(9) . . . . ?
C15 C9 C14 C20 -0.4(13) . . . . ?
C15 C9 C16 N1 130.2(10) . . . . ?
C16 N1 C4 C5 -175.7(8) . . . . ?
C16 N1 C7 C10 175.3(8) . . . . ?
C16 C9 C14 C20 -175.0(10) . . . . ?
C16 C9 C15 S1 173.5(8) . . . . ?
C17 S2 C1 C12 0.8(11) . . . . ?
C17 C2 C12 C1 -0.9(15) . . . . ?
C17 C2 C18 N2 95.7(11) . . . . ?
C18 N2 C8 C6 -178.7(9) . . . . ?
C18 N2 C13 C19 179.3(10) . . . . ?
C18 C2 C12 C1 179.7(11) . . . . ?
C18 C2 C17 S2 -179.0(7) . . . . ?
C19 C3 C6 C8 1.3(14) . . . . ?
C19 C3 C11 C5 156.6(10) . . . . ?
C19 C3 C11 C10 -22.7(13) . . . . ?
C20 S1 C15 C9 1.9(9) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 1.00(2)
2 0.00(2)

