# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2020

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_final
_database_code_depnum_ccdc_archive 'CCDC 1960099'
loop_
_audit_author_name
_audit_author_address
'Alireza Abbasi'
;University Of Tehran
Iran
;
_audit_update_record             
;
2019-12-09 deposited with the CCDC.	2020-06-26 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C18 H16 Cd N6 O4 S2, C H4 O'
_chemical_formula_sum            'C19 H20 Cd N6 O5 S2'
_chemical_formula_weight         588.93

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'
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'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           60
_space_group_name_H-M_alt        'P b c n'
_space_group_name_Hall           '-P 2n 2ab'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y+1/2, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y, -z+1/2'
'-x, -y, -z'
'x-1/2, y-1/2, -z-1/2'
'-x-1/2, y-1/2, z'
'x, -y, z-1/2'

_cell_length_a                   12.008(3)
_cell_length_b                   14.404(2)
_cell_length_c                   14.372(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2485.8(9)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    12312
_cell_measurement_theta_min      3.590
_cell_measurement_theta_max      25.248

_exptl_crystal_description       needle
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.574
_exptl_crystal_F_000             1184
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.750
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.150
_exptl_absorpt_coefficient_mu    1.087
_shelx_estimated_absorpt_T_min   0.496
_shelx_estimated_absorpt_T_max   0.854
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.91522
_exptl_absorpt_correction_T_max  3.08445
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  MAR345-dtb
_diffrn_measurement_method       'image-plate detector - phi oscillation'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            12312
_diffrn_reflns_av_unetI/netI     0.0701
_diffrn_reflns_av_R_equivalents  0.1346
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         3.590
_diffrn_reflns_theta_max         25.248
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.970
_diffrn_measured_fraction_theta_full 0.970
_diffrn_reflns_Laue_measured_fraction_max 0.970
_diffrn_reflns_Laue_measured_fraction_full 0.970
_diffrn_reflns_point_group_measured_fraction_max 0.970
_diffrn_reflns_point_group_measured_fraction_full 0.970
_reflns_number_total             2198
_reflns_number_gt                1900
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       'MAR345 dtb Program Manual(1.24-4, 2013)'
_computing_cell_refinement       'MAR345 dtb Program Manual(1.24-4, 2013)'
_computing_data_reduction        'MAR345 dtb Program Manual(1.24-4, 2013)'
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0795P)²+3.6186P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         2198
_refine_ls_number_parameters     162
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0895
_refine_ls_R_factor_gt           0.0744
_refine_ls_wR_factor_ref         0.1858
_refine_ls_wR_factor_gt          0.1759
_refine_ls_goodness_of_fit_ref   1.187
_refine_ls_restrained_S_all      1.186
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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
Cd1 Cd 0.0000 0.00613(4) 0.2500 0.0531(3) Uani 1 2 d S T P . .
S1 S 0.32381(18) 0.00871(13) 0.4697(2) 0.0808(6) Uani 1 1 d . . . . .
O2 O 0.1551(4) -0.0998(4) 0.5063(3) 0.0714(13) Uani 1 1 d . . . . .
O1 O 0.1047(4) 0.1245(4) 0.1883(3) 0.0699(12) Uani 1 1 d D . . . .
H1A H 0.161(5) 0.122(6) 0.224(5) 0.105 Uiso 1 1 d D U . . .
H1B H 0.133(6) 0.117(6) 0.135(3) 0.105 Uiso 1 1 d D U . . .
N2 N 0.1266(4) -0.0183(3) 0.3708(4) 0.0527(12) Uani 1 1 d . . . . .
N3 N -0.0762(4) -0.1045(3) 0.3518(4) 0.0576(13) Uani 1 1 d . . . . .
N1 N 0.2588(4) 0.0902(5) 0.3210(4) 0.0777(17) Uani 1 1 d D . . . .
C4 C 0.0966(5) -0.0781(4) 0.4385(4) 0.0525(13) Uani 1 1 d . . . . .
C1 C 0.2269(5) 0.0263(5) 0.3807(5) 0.0589(15) Uani 1 1 d . . . . .
C5 C -0.0150(4) -0.1259(4) 0.4270(4) 0.0540(14) Uani 1 1 d . . . . .
C9 C -0.0518(6) -0.1886(5) 0.4927(5) 0.0677(18) Uani 1 1 d . . . . .
H9 H -0.0085 -0.2026 0.5444 0.081 Uiso 1 1 calc R U . . .
C6 C -0.1746(6) -0.1455(5) 0.3413(5) 0.076(2) Uani 1 1 d . . . . .
H6 H -0.2171 -0.1309 0.2892 0.091 Uiso 1 1 calc R U . . .
C7 C -0.2162(6) -0.2088(5) 0.4039(6) 0.085(2) Uani 1 1 d . . . . .
H7 H -0.2853 -0.2364 0.3945 0.102 Uiso 1 1 calc R U . . .
C2 C 0.4079(6) 0.0911(6) 0.4193(7) 0.103(3) Uani 1 1 d . . . . .
H2 H 0.4774 0.1086 0.4420 0.123 Uiso 1 1 calc R U . . .
C8 C -0.1538(7) -0.2300(5) 0.4801(6) 0.083(2) Uani 1 1 d . . . . .
H8 H -0.1802 -0.2724 0.5237 0.100 Uiso 1 1 calc R U . . .
C3 C 0.3607(6) 0.1264(6) 0.3439(7) 0.096(3) Uani 1 1 d . . . . .
H3 H 0.3945 0.1727 0.3087 0.115 Uiso 1 1 calc R U . . .
C10 C 0.082(3) 0.3084(16) 0.2870(18) 0.139(8) Uani 0.5 1 d . . P . .
H10A H 0.1388 0.3477 0.3126 0.208 Uiso 0.5 1 calc R U P A 1
H10B H 0.0516 0.2699 0.3353 0.208 Uiso 0.5 1 calc R U P A 1
H10C H 0.1136 0.2699 0.2393 0.208 Uiso 0.5 1 calc R U P A 1
O5 O 0.0000 0.362(2) 0.2500 0.319(14) Uani 1 2 d DS T P B 1
H5 H 0.0000 0.428(3) 0.2500 0.383 Uiso 1 2 d DS U P C 1


_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
Cd1 O1 2.296(5) . ?
Cd1 O1 2.296(5) 4 ?
Cd1 N2 2.335(5) 4 ?
Cd1 N2 2.335(5) . ?
Cd1 N3 2.349(5) . ?
Cd1 N3 2.349(5) 4 ?
S1 C2 1.718(9) . ?
S1 C1 1.747(6) . ?
O2 C4 1.241(7) . ?
O1 H1A 0.85(2) . ?
O1 H1B 0.84(2) . ?
N2 C4 1.348(7) . ?
N2 C1 1.373(7) . ?
N3 C6 1.329(8) . ?
N3 C5 1.344(7) . ?
N1 C1 1.315(8) . ?
N1 C3 1.370(8) . ?
C4 C5 1.515(8) . ?
C5 C9 1.379(9) . ?
C9 C8 1.374(10) . ?
C9 H9 0.9300 . ?
C6 C7 1.375(10) . ?
C6 H6 0.9300 . ?
C7 C8 1.362(11) . ?
C7 H7 0.9300 . ?
C2 C3 1.326(12) . ?
C2 H2 0.9300 . ?
C8 H8 0.9300 . ?
C3 H3 0.9300 . ?
C10 O5 1.36(3) . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
O5 C10 1.36(3) 4 ?
O5 H5 0.95(2) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Cd1 O1 84.1(3) . 4 ?
O1 Cd1 N2 100.43(17) . 4 ?
O1 Cd1 N2 92.45(16) 4 4 ?
O1 Cd1 N2 92.45(16) . . ?
O1 Cd1 N2 100.43(17) 4 . ?
N2 Cd1 N2 162.7(2) 4 . ?
O1 Cd1 N3 163.23(16) . . ?
O1 Cd1 N3 92.85(18) 4 . ?
N2 Cd1 N3 96.17(17) 4 . ?
N2 Cd1 N3 71.83(16) . . ?
O1 Cd1 N3 92.85(18) . 4 ?
O1 Cd1 N3 163.23(16) 4 4 ?
N2 Cd1 N3 71.83(16) 4 4 ?
N2 Cd1 N3 96.17(17) . 4 ?
N3 Cd1 N3 94.6(2) . 4 ?
C2 S1 C1 89.0(4) . . ?
Cd1 O1 H1A 100(6) . . ?
Cd1 O1 H1B 118(6) . . ?
H1A O1 H1B 103(8) . . ?
C4 N2 C1 117.4(5) . . ?
C4 N2 Cd1 117.3(4) . . ?
C1 N2 Cd1 125.3(4) . . ?
C6 N3 C5 118.4(6) . . ?
C6 N3 Cd1 125.2(5) . . ?
C5 N3 Cd1 116.3(4) . . ?
C1 N1 C3 111.7(6) . . ?
O2 C4 N2 125.1(5) . . ?
O2 C4 C5 118.2(6) . . ?
N2 C4 C5 116.6(5) . . ?
N1 C1 N2 121.1(6) . . ?
N1 C1 S1 112.6(4) . . ?
N2 C1 S1 126.3(5) . . ?
N3 C5 C9 121.7(6) . . ?
N3 C5 C4 117.9(5) . . ?
C9 C5 C4 120.5(6) . . ?
C8 C9 C5 118.7(7) . . ?
C8 C9 H9 120.6 . . ?
C5 C9 H9 120.6 . . ?
N3 C6 C7 122.9(7) . . ?
N3 C6 H6 118.5 . . ?
C7 C6 H6 118.5 . . ?
C8 C7 C6 118.4(7) . . ?
C8 C7 H7 120.8 . . ?
C6 C7 H7 120.8 . . ?
C3 C2 S1 111.0(6) . . ?
C3 C2 H2 124.5 . . ?
S1 C2 H2 124.5 . . ?
C7 C8 C9 119.9(7) . . ?
C7 C8 H8 120.0 . . ?
C9 C8 H8 120.0 . . ?
C2 C3 N1 115.6(8) . . ?
C2 C3 H3 122.2 . . ?
N1 C3 H3 122.2 . . ?
O5 C10 H10A 109.5 . . ?
O5 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
O5 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C10 O5 C10 111(3) 4 . ?
C10 O5 H5 124.4(16) 4 . ?
C10 O5 H5 124.4(16) . . ?

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
C1 N2 C4 O2 -4.1(9) . . . . ?
Cd1 N2 C4 O2 178.6(5) . . . . ?
C1 N2 C4 C5 179.4(5) . . . . ?
Cd1 N2 C4 C5 2.1(6) . . . . ?
C3 N1 C1 N2 179.5(7) . . . . ?
C3 N1 C1 S1 0.3(8) . . . . ?
C4 N2 C1 N1 -175.5(6) . . . . ?
Cd1 N2 C1 N1 1.5(9) . . . . ?
C4 N2 C1 S1 3.6(8) . . . . ?
Cd1 N2 C1 S1 -179.4(3) . . . . ?
C2 S1 C1 N1 -0.7(6) . . . . ?
C2 S1 C1 N2 -179.9(6) . . . . ?
C6 N3 C5 C9 -0.2(9) . . . . ?
Cd1 N3 C5 C9 178.8(5) . . . . ?
C6 N3 C5 C4 -179.6(6) . . . . ?
Cd1 N3 C5 C4 -0.6(7) . . . . ?
O2 C4 C5 N3 -177.8(5) . . . . ?
N2 C4 C5 N3 -1.0(8) . . . . ?
O2 C4 C5 C9 2.8(9) . . . . ?
N2 C4 C5 C9 179.6(6) . . . . ?
N3 C5 C9 C8 0.1(10) . . . . ?
C4 C5 C9 C8 179.5(6) . . . . ?
C5 N3 C6 C7 0.1(10) . . . . ?
Cd1 N3 C6 C7 -178.8(6) . . . . ?
N3 C6 C7 C8 0.1(12) . . . . ?
C1 S1 C2 C3 1.0(8) . . . . ?
C6 C7 C8 C9 -0.2(12) . . . . ?
C5 C9 C8 C7 0.1(12) . . . . ?
S1 C2 C3 N1 -1.1(12) . . . . ?
C1 N1 C3 C2 0.6(12) . . . . ?

_refine_diff_density_max         0.648
_refine_diff_density_min         -0.806
_refine_diff_density_rms         0.096

_shelxl_version_number           2014-3

####################################################################### 
# 
# 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_sm2
_database_code_depnum_ccdc_archive 'CCDC 1969186'
loop_
_audit_author_name
_audit_author_address
'Farzaneh Fadaei Tirani'
;EPFL Lausanne
Switzerland
;
_audit_update_record             
;
2019-11-30 deposited with the CCDC.	2020-06-26 downloaded from the CCDC.
;
_audit_creation_date             2019-11-30
_audit_creation_method           
;
Olex2 1.3-alpha
(compiled 2019.10.11 svn.r3662 for OlexSys, GUI svn.r5962)
;
_shelx_SHELXL_version_number     2018/3
_audit_contact_author            'Farzaneh Fadaei Tirani'

# start Validation Reply Form
_vrf_PLAT183_sm2                 
;
PROBLEM: Missing _cell_measurement_reflns_used Value ....     Please Do !  
RESPONSE: Unfortunately, the file containing these data was lost during
          hasty handing over the measuring station to the next group.
          But we do not have any reason to have doubt the reasonableness
		  of the lattice parameters.
;
_vrf_PLAT184_sm2                 
;
PROBLEM: Missing _cell_measurement_theta_min Value ......     Please Do !  
RESPONSE: Unfortunately, the file containing these data was lost during
          hasty handing over the measuring station to the next group.
          But we do not have any reason to have doubt the reasonableness
		  of the lattice parameters.
;
_vrf_PLAT185_sm2                 
;
PROBLEM: Missing _cell_measurement_theta_max Value ......     Please Do !  
RESPONSE: Unfortunately, the file containing these data was lost during
          hasty handing over the measuring station to the next group.
          But we do not have any reason to have doubt the reasonableness
		  of the lattice parameters.
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C18 H16 N6 O4 S2 Zn, 0.12(C H2 Cl2), 0.81(C2 H6 O)'
_chemical_formula_sum            'C19.74 H21.10 Cl0.24 N6 O4.81 S2 Zn'
_chemical_formula_weight         557.36
_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 0.0030 0.0020 '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'
Cl Cl 0.1439 0.1537 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0060 0.0030 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0110 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1200 0.1190 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.3220 1.4120 '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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   14.070(3)
_cell_length_b                   11.350(2)
_cell_length_c                   14.666(3)
_cell_angle_alpha                90
_cell_angle_beta                 92.38(3)
_cell_angle_gamma                90
_cell_volume                     2340.2(8)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    ?
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      ?
_cell_measurement_theta_min      ?
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.230
_exptl_absorpt_correction_T_max  0.964
_exptl_absorpt_correction_T_min  0.709
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.41 (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_density_diffrn    1.582
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             1144
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.03
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_av_unetI/netI     0.0233
_diffrn_reflns_Laue_measured_fraction_full 0.982
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            4111
_diffrn_reflns_point_group_measured_fraction_full 0.982
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        24.559
_diffrn_reflns_theta_max         24.559
_diffrn_reflns_theta_min         2.222
_diffrn_ambient_temperature      100.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  
'dectris-CrysAlisPro-abstract goniometer imported dectris images'
_diffrn_measurement_method       'φ scans'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.6957
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4029
_reflns_number_total             4111
_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 1.171.38.41 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41 (Rigaku OD, 2018)'
_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    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         2.119
_refine_diff_density_min         -1.029
_refine_diff_density_rms         0.161
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.182
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     339
_refine_ls_number_reflns         4111
_refine_ls_number_restraints     18
_refine_ls_R_factor_all          0.0718
_refine_ls_R_factor_gt           0.0715
_refine_ls_restrained_S_all      1.180
_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)+(0.0801P)²+10.5454P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1924
_refine_ls_wR_factor_ref         0.1925
_refine_special_details          'Refined as a 2-component twin.,Twin'
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.589(4)
 0.411(4)
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, All O(H) groups, All O(H,H) groups
3. Restrained distances
 O5-C21
 2.366 with sigma of 0.04
 Cl2-C19
 1.765 with sigma of 0.02
 Cl1-Cl2
 2.916 with sigma of 0.04
 C20-C21
 1.51 with sigma of 0.02
 Cl1-C19
 1.777 with sigma of 0.02
 O5-C20
 1.425 with sigma of 0.02
4. Uiso/Uaniso restraints and constraints
Cl1 \\sim Cl2 \\sim C19: within 2A with sigma of 0.01 and sigma for terminal
atoms of 0.02 within 2A
5. Others
 Fixed Sof: Cl1(0.12) Cl2(0.12) C19(0.12) H19A(0.12) H19B(0.12) O5(0.81)
 H5(0.81) C20(0.81) H20A(0.81) H20B(0.81) C21(0.81) H21A(0.81) H21B(0.81)
 H21C(0.81)
6.a Rotating group:
 O3(H3A,H3B), O4(H4A,H4B)
6.b Secondary CH2 refined with riding coordinates:
 C19(H19A,H19B), C20(H20A,H20B)
6.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C6(H6), C7(H7), C8(H8), C9(H9), C11(H11), C12(H12), C15(H15),
 C16(H16), C17(H17), C18(H18)
6.d Idealised Me refined as rotating group:
 C21(H21A,H21B,H21C)
6.e Idealised tetrahedral OH refined as rotating group:
 O5(H5)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
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
Zn1 Zn 0.24944(4) 0.49732(5) 0.49643(4) 0.0173(2) Uani 1 1 d . . . . .
S1 S 0.47858(10) 0.17949(12) 0.48076(11) 0.0230(4) Uani 1 1 d . . . . .
S2 S 0.02715(11) 0.82483(12) 0.47994(11) 0.0237(3) Uani 1 1 d . . . . .
O1 O 0.5089(3) 0.3503(3) 0.5938(3) 0.0239(9) Uani 1 1 d . . . . .
O2 O 0.0028(3) 0.6565(3) 0.5943(3) 0.0243(9) Uani 1 1 d . . . . .
O3 O 0.3078(3) 0.5887(3) 0.3876(3) 0.0224(9) Uani 1 1 d . . . . .
H3A H 0.369474 0.609072 0.400264 0.034 Uiso 1 1 d R U . . .
H3B H 0.279484 0.660102 0.378374 0.034 Uiso 1 1 d R U . . .
O4 O 0.1818(3) 0.3989(3) 0.3925(3) 0.0224(9) Uani 1 1 d . . . . .
H4A H 0.211251 0.330477 0.385814 0.034 Uiso 1 1 d R U . . .
H4B H 0.123921 0.378198 0.408223 0.034 Uiso 1 1 d R U . . .
N1 N 0.3189(4) 0.2386(4) 0.4011(3) 0.0245(11) Uani 1 1 d . . . . .
N2 N 0.3678(3) 0.3779(4) 0.5115(3) 0.0186(10) Uani 1 1 d . . . . .
N3 N 0.3394(4) 0.5821(4) 0.5991(3) 0.0202(10) Uani 1 1 d . . . . .
N4 N 0.1726(4) 0.7533(4) 0.3936(3) 0.0242(11) Uani 1 1 d . . . . .
N5 N 0.1329(3) 0.6197(4) 0.5081(3) 0.0183(10) Uani 1 1 d . . . . .
N6 N 0.1659(3) 0.4183(4) 0.6005(3) 0.0193(10) Uani 1 1 d . . . . .
C1 C 0.3806(4) 0.2742(4) 0.4647(4) 0.0196(12) Uani 1 1 d . . . . .
C2 C 0.4303(5) 0.0904(5) 0.3960(4) 0.0293(14) Uani 1 1 d . . . . .
H2 H 0.458418 0.019290 0.376023 0.035 Uiso 1 1 calc R U . . .
C3 C 0.3476(5) 0.1346(5) 0.3619(4) 0.0292(14) Uani 1 1 d . . . . .
H3 H 0.311475 0.096873 0.314120 0.035 Uiso 1 1 calc R U . . .
C4 C 0.4353(4) 0.4082(5) 0.5732(4) 0.0193(11) Uani 1 1 d . . . . .
C5 C 0.4199(4) 0.5230(5) 0.6224(4) 0.0176(11) Uani 1 1 d . . . . .
C6 C 0.4852(4) 0.5630(5) 0.6880(4) 0.0225(12) Uani 1 1 d . . . . .
H6 H 0.541654 0.519745 0.702312 0.027 Uiso 1 1 calc R U . . .
C7 C 0.4666(5) 0.6679(5) 0.7326(4) 0.0274(13) Uani 1 1 d . . . . .
H7 H 0.510053 0.697557 0.778327 0.033 Uiso 1 1 calc R U . . .
C8 C 0.3840(5) 0.7284(5) 0.7094(4) 0.0264(13) Uani 1 1 d . . . . .
H8 H 0.369240 0.800016 0.739263 0.032 Uiso 1 1 calc R U . . .
C9 C 0.3232(4) 0.6828(5) 0.6419(4) 0.0241(12) Uani 1 1 d . . . . .
H9 H 0.267028 0.725510 0.625301 0.029 Uiso 1 1 calc R U . . .
C10 C 0.1185(4) 0.7231(4) 0.4610(4) 0.0198(12) Uani 1 1 d . . . . .
C11 C 0.0688(5) 0.9096(5) 0.3922(4) 0.0297(14) Uani 1 1 d . . . . .
H11 H 0.041637 0.982413 0.372719 0.036 Uiso 1 1 calc R U . . .
C12 C 0.1444(5) 0.8594(5) 0.3553(4) 0.0282(14) Uani 1 1 d . . . . .
H12 H 0.176217 0.894360 0.306210 0.034 Uiso 1 1 calc R U . . .
C13 C 0.0712(4) 0.5938(5) 0.5720(4) 0.0196(12) Uani 1 1 d . . . . .
C14 C 0.0872(4) 0.4788(5) 0.6211(4) 0.0191(11) Uani 1 1 d . . . . .
C15 C 0.0247(4) 0.4403(5) 0.6850(4) 0.0240(12) Uani 1 1 d . . . . .
H15 H -0.030658 0.484401 0.697341 0.029 Uiso 1 1 calc R U . . .
C16 C 0.0450(5) 0.3352(5) 0.7309(4) 0.0265(13) Uani 1 1 d . . . . .
H16 H 0.003517 0.306272 0.775226 0.032 Uiso 1 1 calc R U . . .
C17 C 0.1259(5) 0.2737(5) 0.7109(4) 0.0277(13) Uani 1 1 d . . . . .
H17 H 0.141710 0.202506 0.742007 0.033 Uiso 1 1 calc R U . . .
C18 C 0.1842(4) 0.3175(5) 0.6447(4) 0.0237(13) Uani 1 1 d . . . . .
H18 H 0.239237 0.273971 0.630197 0.028 Uiso 1 1 calc R U . . .
Cl1 Cl 0.6682(13) 0.5424(16) 0.8799(14) 0.063(5) Uani 0.12 1 d D U P A 2
Cl2 Cl 0.8306(14) 0.4243(15) 0.8144(14) 0.065(5) Uani 0.12 1 d D U P A 2
C19 C 0.784(3) 0.491(6) 0.911(3) 0.062(9) Uani 0.12 1 d D U P A 2
H19A H 0.824688 0.557265 0.932243 0.074 Uiso 0.12 1 calc R U P A 2
H19B H 0.780690 0.432918 0.961511 0.074 Uiso 0.12 1 calc R U P A 2
O5 O 0.7095(4) 0.5560(5) 0.7833(4) 0.0359(13) Uani 0.81 1 d D . P B 1
H5 H 0.715622 0.535938 0.728748 0.054 Uiso 0.81 1 calc R U P B 1
C20 C 0.7738(6) 0.4898(6) 0.8408(5) 0.0300(17) Uani 0.81 1 d D . P B 1
H20A H 0.837366 0.527291 0.843155 0.036 Uiso 0.81 1 calc R U P B 1
H20B H 0.780174 0.408806 0.816754 0.036 Uiso 0.81 1 calc R U P B 1
C21 C 0.7350(7) 0.4864(7) 0.9339(5) 0.037(2) Uani 0.81 1 d D . P B 1
H21A H 0.778984 0.443119 0.975235 0.055 Uiso 0.81 1 calc R U P B 1
H21B H 0.673044 0.446740 0.931184 0.055 Uiso 0.81 1 calc R U P B 1
H21C H 0.727429 0.566955 0.956452 0.055 Uiso 0.81 1 calc R U P B 1


_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
Zn1 O3 2.099(4) . ?
Zn1 O4 2.087(4) . ?
Zn1 N2 2.151(5) . ?
Zn1 N3 2.154(5) . ?
Zn1 N5 2.161(5) . ?
Zn1 N6 2.160(5) . ?
S1 C1 1.756(5) . ?
S1 C2 1.720(6) . ?
S2 C10 1.759(6) . ?
S2 C11 1.728(7) . ?
O1 C4 1.254(7) . ?
O2 C13 1.251(7) . ?
O3 H3A 0.9098 . ?
O3 H3B 0.9108 . ?
O4 H4A 0.8880 . ?
O4 H4B 0.8874 . ?
N1 C1 1.312(8) . ?
N1 C3 1.381(7) . ?
N2 C1 1.377(7) . ?
N2 C4 1.329(7) . ?
N3 C5 1.348(7) . ?
N3 C9 1.328(7) . ?
N4 C10 1.317(8) . ?
N4 C12 1.381(7) . ?
N5 C10 1.372(7) . ?
N5 C13 1.337(7) . ?
N6 C14 1.347(7) . ?
N6 C18 1.335(7) . ?
C2 H2 0.9500 . ?
C2 C3 1.345(9) . ?
C3 H3 0.9500 . ?
C4 C5 1.509(7) . ?
C5 C6 1.379(8) . ?
C6 H6 0.9500 . ?
C6 C7 1.389(8) . ?
C7 H7 0.9500 . ?
C7 C8 1.381(9) . ?
C8 H8 0.9500 . ?
C8 C9 1.382(8) . ?
C9 H9 0.9500 . ?
C11 H11 0.9500 . ?
C11 C12 1.340(9) . ?
C12 H12 0.9500 . ?
C13 C14 1.504(7) . ?
C14 C15 1.383(8) . ?
C15 H15 0.9500 . ?
C15 C16 1.393(8) . ?
C16 H16 0.9500 . ?
C16 C17 1.378(9) . ?
C17 H17 0.9500 . ?
C17 C18 1.389(9) . ?
C18 H18 0.9500 . ?
Cl1 C19 1.77(2) . ?
Cl2 C19 1.76(2) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
O5 H5 0.8400 . ?
O5 C20 1.425(9) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C20 C21 1.492(10) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?

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
O3 Zn1 N2 93.67(17) . . ?
O3 Zn1 N3 94.22(17) . . ?
O3 Zn1 N5 93.70(16) . . ?
O3 Zn1 N6 169.75(17) . . ?
O4 Zn1 O3 83.68(15) . . ?
O4 Zn1 N2 93.74(16) . . ?
O4 Zn1 N3 170.68(17) . . ?
O4 Zn1 N5 94.43(16) . . ?
O4 Zn1 N6 92.80(17) . . ?
N2 Zn1 N3 77.30(17) . . ?
N2 Zn1 N5 169.54(16) . . ?
N2 Zn1 N6 96.18(18) . . ?
N3 Zn1 N5 94.76(18) . . ?
N3 Zn1 N6 90.74(17) . . ?
N6 Zn1 N5 76.92(17) . . ?
C2 S1 C1 88.8(3) . . ?
C11 S2 C10 88.6(3) . . ?
Zn1 O3 H3A 111.8 . . ?
Zn1 O3 H3B 111.7 . . ?
H3A O3 H3B 102.2 . . ?
Zn1 O4 H4A 110.4 . . ?
Zn1 O4 H4B 110.3 . . ?
H4A O4 H4B 103.5 . . ?
C1 N1 C3 111.3(5) . . ?
C1 N2 Zn1 127.2(4) . . ?
C4 N2 Zn1 115.7(4) . . ?
C4 N2 C1 117.1(5) . . ?
C5 N3 Zn1 114.7(3) . . ?
C9 N3 Zn1 127.4(4) . . ?
C9 N3 C5 117.9(5) . . ?
C10 N4 C12 111.5(5) . . ?
C10 N5 Zn1 127.3(4) . . ?
C13 N5 Zn1 115.6(4) . . ?
C13 N5 C10 117.0(5) . . ?
C14 N6 Zn1 115.1(3) . . ?
C18 N6 Zn1 126.8(4) . . ?
C18 N6 C14 118.2(5) . . ?
N1 C1 S1 113.6(4) . . ?
N1 C1 N2 121.3(5) . . ?
N2 C1 S1 125.1(4) . . ?
S1 C2 H2 124.5 . . ?
C3 C2 S1 111.0(4) . . ?
C3 C2 H2 124.5 . . ?
N1 C3 H3 122.3 . . ?
C2 C3 N1 115.3(6) . . ?
C2 C3 H3 122.3 . . ?
O1 C4 N2 126.0(5) . . ?
O1 C4 C5 118.1(5) . . ?
N2 C4 C5 115.9(5) . . ?
N3 C5 C4 116.4(5) . . ?
N3 C5 C6 122.8(5) . . ?
C6 C5 C4 120.9(5) . . ?
C5 C6 H6 120.7 . . ?
C5 C6 C7 118.5(6) . . ?
C7 C6 H6 120.7 . . ?
C6 C7 H7 120.5 . . ?
C8 C7 C6 118.9(6) . . ?
C8 C7 H7 120.5 . . ?
C7 C8 H8 120.7 . . ?
C7 C8 C9 118.7(5) . . ?
C9 C8 H8 120.7 . . ?
N3 C9 C8 123.2(6) . . ?
N3 C9 H9 118.4 . . ?
C8 C9 H9 118.4 . . ?
N4 C10 S2 113.4(4) . . ?
N4 C10 N5 121.5(5) . . ?
N5 C10 S2 125.1(4) . . ?
S2 C11 H11 124.3 . . ?
C12 C11 S2 111.3(4) . . ?
C12 C11 H11 124.3 . . ?
N4 C12 H12 122.4 . . ?
C11 C12 N4 115.2(6) . . ?
C11 C12 H12 122.4 . . ?
O2 C13 N5 126.0(5) . . ?
O2 C13 C14 118.1(5) . . ?
N5 C13 C14 115.9(5) . . ?
N6 C14 C13 116.3(5) . . ?
N6 C14 C15 122.9(5) . . ?
C15 C14 C13 120.8(5) . . ?
C14 C15 H15 120.8 . . ?
C14 C15 C16 118.4(6) . . ?
C16 C15 H15 120.8 . . ?
C15 C16 H16 120.5 . . ?
C17 C16 C15 119.0(6) . . ?
C17 C16 H16 120.5 . . ?
C16 C17 H17 120.5 . . ?
C16 C17 C18 119.0(5) . . ?
C18 C17 H17 120.5 . . ?
N6 C18 C17 122.6(6) . . ?
N6 C18 H18 118.7 . . ?
C17 C18 H18 118.7 . . ?
Cl1 C19 H19A 110.2 . . ?
Cl1 C19 H19B 110.2 . . ?
Cl2 C19 Cl1 107.6(18) . . ?
Cl2 C19 H19A 110.2 . . ?
Cl2 C19 H19B 110.2 . . ?
H19A C19 H19B 108.5 . . ?
C20 O5 H5 109.5 . . ?
O5 C20 H20A 110.1 . . ?
O5 C20 H20B 110.1 . . ?
O5 C20 C21 107.9(7) . . ?
H20A C20 H20B 108.4 . . ?
C21 C20 H20A 110.1 . . ?
C21 C20 H20B 110.1 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
O3 H3A O1 0.91 1.77 2.674(6) 171.1 3_666 yes
O3 H3B N4 0.91 1.86 2.670(6) 147.0 . yes
O4 H4A N1 0.89 1.84 2.651(6) 150.0 . yes
O4 H4B O2 0.89 1.82 2.687(6) 163.4 3_566 yes

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
Zn1 N2 C1 S1 -179.4(3) . . . . ?
Zn1 N2 C1 N1 2.0(8) . . . . ?
Zn1 N2 C4 O1 178.6(4) . . . . ?
Zn1 N2 C4 C5 -1.0(6) . . . . ?
Zn1 N3 C5 C4 0.5(6) . . . . ?
Zn1 N3 C5 C6 -179.0(4) . . . . ?
Zn1 N3 C9 C8 177.7(4) . . . . ?
Zn1 N5 C10 S2 -174.7(3) . . . . ?
Zn1 N5 C10 N4 7.3(8) . . . . ?
Zn1 N5 C13 O2 174.8(4) . . . . ?
Zn1 N5 C13 C14 -4.7(6) . . . . ?
Zn1 N6 C14 C13 -2.3(6) . . . . ?
Zn1 N6 C14 C15 178.9(4) . . . . ?
Zn1 N6 C18 C17 179.9(4) . . . . ?
S1 C2 C3 N1 -0.5(8) . . . . ?
S2 C11 C12 N4 0.1(7) . . . . ?
O1 C4 C5 N3 -179.3(5) . . . . ?
O1 C4 C5 C6 0.2(8) . . . . ?
O2 C13 C14 N6 -174.8(5) . . . . ?
O2 C13 C14 C15 3.9(8) . . . . ?
N2 C4 C5 N3 0.3(7) . . . . ?
N2 C4 C5 C6 179.8(5) . . . . ?
N3 C5 C6 C7 0.8(8) . . . . ?
N5 C13 C14 N6 4.8(7) . . . . ?
N5 C13 C14 C15 -176.5(5) . . . . ?
N6 C14 C15 C16 1.0(8) . . . . ?
C1 S1 C2 C3 0.2(5) . . . . ?
C1 N1 C3 C2 0.6(8) . . . . ?
C1 N2 C4 O1 -1.2(8) . . . . ?
C1 N2 C4 C5 179.2(5) . . . . ?
C2 S1 C1 N1 0.2(5) . . . . ?
C2 S1 C1 N2 -178.5(5) . . . . ?
C3 N1 C1 S1 -0.4(6) . . . . ?
C3 N1 C1 N2 178.3(5) . . . . ?
C4 N2 C1 S1 0.3(7) . . . . ?
C4 N2 C1 N1 -178.3(5) . . . . ?
C4 C5 C6 C7 -178.7(5) . . . . ?
C5 N3 C9 C8 -0.8(9) . . . . ?
C5 C6 C7 C8 -0.4(9) . . . . ?
C6 C7 C8 C9 -0.6(9) . . . . ?
C7 C8 C9 N3 1.2(9) . . . . ?
C9 N3 C5 C4 179.3(5) . . . . ?
C9 N3 C5 C6 -0.2(8) . . . . ?
C10 S2 C11 C12 0.3(5) . . . . ?
C10 N4 C12 C11 -0.6(8) . . . . ?
C10 N5 C13 O2 -1.8(8) . . . . ?
C10 N5 C13 C14 178.7(5) . . . . ?
C11 S2 C10 N4 -0.7(5) . . . . ?
C11 S2 C10 N5 -178.8(5) . . . . ?
C12 N4 C10 S2 0.9(6) . . . . ?
C12 N4 C10 N5 179.0(5) . . . . ?
C13 N5 C10 S2 1.5(7) . . . . ?
C13 N5 C10 N4 -176.5(5) . . . . ?
C13 C14 C15 C16 -177.7(5) . . . . ?
C14 N6 C18 C17 -0.5(8) . . . . ?
C14 C15 C16 C17 -0.1(8) . . . . ?
C15 C16 C17 C18 -1.0(9) . . . . ?
C16 C17 C18 N6 1.3(9) . . . . ?
C18 N6 C14 C13 178.0(5) . . . . ?
C18 N6 C14 C15 -0.7(8) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.589(4)
2 0.411(4)

