# Supplementary Information (SI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2025

####################################################################### 
# 
# 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_Cbz-1
_database_code_depnum_ccdc_archive 'CCDC 2393894'
loop_
_audit_author_name
_audit_author_address
'Ruben A. Toscano'
;Instituto de Quimica, UNAM
Mexico
;
_audit_update_record             
;
2024-10-25 deposited with the CCDC.	2025-03-03 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         '2(C27 H18 N2 O S), C H2 Cl2'
_chemical_formula_sum            'C55 H38 Cl2 N4 O2 S2'
_chemical_formula_weight         921.91

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_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, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   8.8159(13)
_cell_length_b                   14.0135(17)
_cell_length_c                   18.159(3)
_cell_angle_alpha                90
_cell_angle_beta                 99.121(5)
_cell_angle_gamma                90
_cell_volume                     2215.0(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    9841
_cell_measurement_theta_min      2.27
_cell_measurement_theta_max      29.73

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.382
_exptl_crystal_F_000             956
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.390
_exptl_crystal_size_mid          0.366
_exptl_crystal_size_min          0.210
_exptl_absorpt_coefficient_mu    0.291
_shelx_estimated_absorpt_T_min   0.895
_shelx_estimated_absorpt_T_max   0.941
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6958
_exptl_absorpt_correction_T_max  0.7460
_exptl_absorpt_process_details   '(Sheldrick, 2012)'
_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'micro-focus X-ray source'
_diffrn_radiation_monochromator  'Helios multilayer mirror'
_diffrn_measurement_device_type  
'Bruker D8 Venture κ-geometry diffractometer 208039-01'
_diffrn_measurement_method       'φ and ω-scans'
_diffrn_detector_area_resol_mean 52.0833
_diffrn_reflns_number            61513
_diffrn_reflns_av_unetI/netI     0.0695
_diffrn_reflns_av_R_equivalents  0.1074
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.272
_diffrn_reflns_theta_max         29.127
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             5953
_reflns_number_gt                3051
_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       'APEX3 v2019.1-0(Bruker, 2019)'
_computing_cell_refinement       'APEX3 v2019.1-0(Bruker, 2019)'
_computing_data_reduction        'SAINT V8.40A (Bruker, 2014)'
_computing_structure_solution    'SHELXS-2012 (Bruker, 2013)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2015)'
_computing_molecular_graphics    'SHELXLe (H bschle et al, 2011)'
_computing_publication_material  'CIFTAB V 2013/2 (Sheldrick, 2013)'
_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)+(0.0415P)²+0.7256P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5953
_refine_ls_number_parameters     337
_refine_ls_number_restraints     73
_refine_ls_R_factor_all          0.1420
_refine_ls_R_factor_gt           0.0550
_refine_ls_wR_factor_ref         0.1257
_refine_ls_wR_factor_gt          0.0990
_refine_ls_goodness_of_fit_ref   1.004
_refine_ls_restrained_S_all      1.013
_refine_ls_shift/su_max          0.001
_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
O1 O 1.0712(2) -0.11130(12) 0.61769(10) 0.0628(5) Uani 1 1 d . . . . .
H1A H 1.040(3) -0.054(2) 0.6378(16) 0.094 Uiso 1 1 d . U . . .
C1 C 0.2082(3) 0.45964(18) 0.71296(14) 0.0604(7) Uani 1 1 d . . . . .
H1 H 0.235301 0.395436 0.714849 0.073 Uiso 1 1 calc R U . . .
C2 C 0.0716(3) 0.4905(2) 0.73341(15) 0.0705(8) Uani 1 1 d . . . . .
H2 H 0.005152 0.446150 0.749178 0.085 Uiso 1 1 calc R U . . .
C3 C 0.0321(3) 0.5865(2) 0.73081(15) 0.0679(7) Uani 1 1 d . . . . .
H3 H -0.059978 0.605155 0.745306 0.081 Uiso 1 1 calc R U . . .
C4 C 0.1255(3) 0.65404(18) 0.70743(13) 0.0556(6) Uani 1 1 d . . . . .
H4 H 0.096928 0.717984 0.705477 0.067 Uiso 1 1 calc R U . . .
C5 C 0.4190(3) 0.77104(15) 0.64635(12) 0.0489(6) Uani 1 1 d . . . . .
H5 H 0.348825 0.818450 0.653310 0.059 Uiso 1 1 calc R U . . .
C6 C 0.5549(3) 0.79398(16) 0.62266(13) 0.0532(6) Uani 1 1 d . . . . .
H6 H 0.576456 0.857575 0.613974 0.064 Uiso 1 1 calc R U . . .
C7 C 0.6602(3) 0.72447(17) 0.61147(13) 0.0545(6) Uani 1 1 d . . . . .
H7 H 0.751272 0.742292 0.595489 0.065 Uiso 1 1 calc R U . . .
C8 C 0.6330(3) 0.62955(17) 0.62348(12) 0.0491(6) Uani 1 1 d . . . . .
H8 H 0.703778 0.582880 0.615640 0.059 Uiso 1 1 calc R U . . .
N9 N 0.4439(2) 0.51717(12) 0.66589(10) 0.0463(5) Uani 1 1 d . . . . .
C10 C 0.3025(3) 0.52822(16) 0.68965(12) 0.0460(6) Uani 1 1 d . . . . .
C11 C 0.2644(3) 0.62582(15) 0.68652(11) 0.0440(5) Uani 1 1 d . . . . .
C12 C 0.3878(2) 0.67558(15) 0.65982(11) 0.0407(5) Uani 1 1 d . . . . .
C13 C 0.4964(2) 0.60593(15) 0.64771(11) 0.0412(5) Uani 1 1 d . . . . .
C14 C 0.5159(3) 0.42815(14) 0.65384(12) 0.0429(5) Uani 1 1 d . . . . .
C15 C 0.4899(3) 0.38594(18) 0.58562(15) 0.0744(9) Uani 1 1 d . . . . .
H15 H 0.424301 0.414929 0.546896 0.089 Uiso 1 1 calc R U . . .
C16 C 0.5596(3) 0.30062(18) 0.57312(14) 0.0725(8) Uani 1 1 d . . . . .
H16 H 0.540607 0.273076 0.525960 0.087 Uiso 1 1 calc R U . . .
C17 C 0.6562(2) 0.25583(14) 0.62887(11) 0.0389(5) Uani 1 1 d . . . . .
C18 C 0.6813(3) 0.29928(17) 0.69720(13) 0.0637(7) Uani 1 1 d . . . . .
H18 H 0.746465 0.270422 0.736163 0.076 Uiso 1 1 calc R U . . .
C19 C 0.6124(3) 0.38487(17) 0.70967(14) 0.0653(7) Uani 1 1 d . . . . .
H19 H 0.631993 0.413093 0.756570 0.078 Uiso 1 1 calc R U . . .
S21 S 0.67378(7) 0.09501(4) 0.53936(3) 0.04826(18) Uani 1 1 d . . . . .
C22 C 0.8215(2) 0.01617(14) 0.56847(12) 0.0399(5) Uani 1 1 d . . . . .
N23 N 0.9059(2) 0.04064(12) 0.63172(10) 0.0482(5) Uani 1 1 d . . . . .
C24 C 0.8557(3) 0.12421(15) 0.65823(12) 0.0489(6) Uani 1 1 d . . . . .
H24 H 0.904077 0.151480 0.702475 0.059 Uiso 1 1 calc R U . . .
C25 C 0.7317(2) 0.16521(14) 0.61659(11) 0.0396(5) Uani 1 1 d . . . . .
C26 C 0.9755(3) -0.12867(15) 0.55351(13) 0.0467(6) Uani 1 1 d . . . . .
C27 C 0.8518(2) -0.06824(14) 0.52652(12) 0.0416(5) Uani 1 1 d . . . . .
C28 C 0.7610(3) -0.09091(17) 0.45882(14) 0.0556(6) Uani 1 1 d . . . . .
H28 H 0.679747 -0.051037 0.439893 0.067 Uiso 1 1 calc R U . . .
C29 C 0.7890(3) -0.17118(18) 0.41937(15) 0.0671(7) Uani 1 1 d . . . . .
H29 H 0.727360 -0.185442 0.374276 0.081 Uiso 1 1 calc R U . . .
C30 C 0.9097(3) -0.23024(17) 0.44748(16) 0.0646(7) Uani 1 1 d . . . . .
H30 H 0.928517 -0.284899 0.421303 0.078 Uiso 1 1 calc R U . . .
C31 C 1.0017(3) -0.20941(16) 0.51311(15) 0.0556(6) Uani 1 1 d . . . . .
H31 H 1.082913 -0.249781 0.531036 0.067 Uiso 1 1 calc R U . . .
C33 C 1.0461(17) 0.4597(11) 0.4775(13) 0.095(4) Uani 0.25 1 d D U P A -1
H33A H 1.041859 0.437502 0.426566 0.113 Uiso 0.25 1 calc R U P A -1
H33B H 1.094786 0.409479 0.509658 0.113 Uiso 0.25 1 calc R U P A -1
Cl1 Cl 1.1649(16) 0.5545(7) 0.4883(7) 0.075(2) Uani 0.25 1 d D U P A -1
Cl2 Cl 0.8644(14) 0.4687(13) 0.4933(6) 0.121(4) Uani 0.25 1 d D U P A -1
C33B C 0.9944(18) 0.5166(12) 0.5403(9) 0.095(4) Uani 0.25 1 d D U P B -2
H33C H 0.953616 0.580012 0.545849 0.113 Uiso 0.25 1 calc R U P B -2
H33D H 1.059586 0.501081 0.586904 0.113 Uiso 0.25 1 calc R U P B -2
Cl1B Cl 0.8440(14) 0.4394(13) 0.5297(11) 0.102(4) Uani 0.25 1 d D U P B -2
Cl2B Cl 1.1072(11) 0.5226(12) 0.4740(7) 0.121(3) Uani 0.25 1 d D U P B -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
O1 C26 1.348(3) . ?
O1 H1A 0.94(3) . ?
C1 C10 1.380(3) . ?
C1 C2 1.385(3) . ?
C1 H1 0.9300 . ?
C2 C3 1.388(4) . ?
C2 H2 0.9300 . ?
C3 C4 1.366(3) . ?
C3 H3 0.9300 . ?
C4 C11 1.395(3) . ?
C4 H4 0.9300 . ?
C5 C6 1.373(3) . ?
C5 C12 1.395(3) . ?
C5 H5 0.9300 . ?
C6 C7 1.383(3) . ?
C6 H6 0.9300 . ?
C7 C8 1.375(3) . ?
C7 H7 0.9300 . ?
C8 C13 1.387(3) . ?
C8 H8 0.9300 . ?
N9 C13 1.385(3) . ?
N9 C10 1.391(3) . ?
N9 C14 1.432(3) . ?
C10 C11 1.408(3) . ?
C11 C12 1.440(3) . ?
C12 C13 1.408(3) . ?
C14 C19 1.358(3) . ?
C14 C15 1.359(3) . ?
C15 C16 1.380(3) . ?
C15 H15 0.9300 . ?
C16 C17 1.368(3) . ?
C16 H16 0.9300 . ?
C17 C18 1.368(3) . ?
C17 C25 1.467(3) . ?
C18 C19 1.380(3) . ?
C18 H18 0.9300 . ?
C19 H19 0.9300 . ?
S21 C25 1.723(2) . ?
S21 C22 1.726(2) . ?
C22 N23 1.311(3) . ?
C22 C27 1.454(3) . ?
N23 C24 1.366(3) . ?
C24 C25 1.355(3) . ?
C24 H24 0.9300 . ?
C26 C31 1.388(3) . ?
C26 C27 1.407(3) . ?
C27 C28 1.393(3) . ?
C28 C29 1.377(3) . ?
C28 H28 0.9300 . ?
C29 C30 1.381(4) . ?
C29 H29 0.9300 . ?
C30 C31 1.363(3) . ?
C30 H30 0.9300 . ?
C31 H31 0.9300 . ?
C33 Cl2 1.677(9) . ?
C33 Cl1 1.684(9) . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C33B Cl2B 1.680(9) . ?
C33B Cl1B 1.698(9) . ?
C33B H33C 0.9700 . ?
C33B H33D 0.9700 . ?

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
C26 O1 H1A 107.9(18) . . ?
C10 C1 C2 117.2(2) . . ?
C10 C1 H1 121.4 . . ?
C2 C1 H1 121.4 . . ?
C1 C2 C3 121.2(3) . . ?
C1 C2 H2 119.4 . . ?
C3 C2 H2 119.4 . . ?
C4 C3 C2 121.5(2) . . ?
C4 C3 H3 119.3 . . ?
C2 C3 H3 119.3 . . ?
C3 C4 C11 119.1(2) . . ?
C3 C4 H4 120.5 . . ?
C11 C4 H4 120.5 . . ?
C6 C5 C12 119.0(2) . . ?
C6 C5 H5 120.5 . . ?
C12 C5 H5 120.5 . . ?
C5 C6 C7 121.4(2) . . ?
C5 C6 H6 119.3 . . ?
C7 C6 H6 119.3 . . ?
C8 C7 C6 121.3(2) . . ?
C8 C7 H7 119.3 . . ?
C6 C7 H7 119.3 . . ?
C7 C8 C13 117.6(2) . . ?
C7 C8 H8 121.2 . . ?
C13 C8 H8 121.2 . . ?
C13 N9 C10 108.88(17) . . ?
C13 N9 C14 124.95(18) . . ?
C10 N9 C14 125.81(18) . . ?
C1 C10 N9 129.1(2) . . ?
C1 C10 C11 122.5(2) . . ?
N9 C10 C11 108.41(19) . . ?
C4 C11 C10 118.6(2) . . ?
C4 C11 C12 134.2(2) . . ?
C10 C11 C12 107.19(18) . . ?
C5 C12 C13 118.7(2) . . ?
C5 C12 C11 134.7(2) . . ?
C13 C12 C11 106.59(18) . . ?
N9 C13 C8 129.03(19) . . ?
N9 C13 C12 108.92(19) . . ?
C8 C13 C12 122.0(2) . . ?
C19 C14 C15 118.8(2) . . ?
C19 C14 N9 121.0(2) . . ?
C15 C14 N9 120.2(2) . . ?
C14 C15 C16 120.8(2) . . ?
C14 C15 H15 119.6 . . ?
C16 C15 H15 119.6 . . ?
C17 C16 C15 121.2(2) . . ?
C17 C16 H16 119.4 . . ?
C15 C16 H16 119.4 . . ?
C16 C17 C18 117.3(2) . . ?
C16 C17 C25 121.93(19) . . ?
C18 C17 C25 120.73(19) . . ?
C17 C18 C19 121.6(2) . . ?
C17 C18 H18 119.2 . . ?
C19 C18 H18 119.2 . . ?
C14 C19 C18 120.4(2) . . ?
C14 C19 H19 119.8 . . ?
C18 C19 H19 119.8 . . ?
C25 S21 C22 90.24(10) . . ?
N23 C22 C27 123.08(19) . . ?
N23 C22 S21 113.38(15) . . ?
C27 C22 S21 123.53(17) . . ?
C22 N23 C24 111.24(18) . . ?
C25 C24 N23 116.4(2) . . ?
C25 C24 H24 121.8 . . ?
N23 C24 H24 121.8 . . ?
C24 C25 C17 128.9(2) . . ?
C24 C25 S21 108.72(16) . . ?
C17 C25 S21 122.35(16) . . ?
O1 C26 C31 118.1(2) . . ?
O1 C26 C27 122.5(2) . . ?
C31 C26 C27 119.4(2) . . ?
C28 C27 C26 118.4(2) . . ?
C28 C27 C22 121.4(2) . . ?
C26 C27 C22 120.2(2) . . ?
C29 C28 C27 121.3(2) . . ?
C29 C28 H28 119.3 . . ?
C27 C28 H28 119.3 . . ?
C28 C29 C30 119.3(3) . . ?
C28 C29 H29 120.4 . . ?
C30 C29 H29 120.4 . . ?
C31 C30 C29 120.8(2) . . ?
C31 C30 H30 119.6 . . ?
C29 C30 H30 119.6 . . ?
C30 C31 C26 120.8(2) . . ?
C30 C31 H31 119.6 . . ?
C26 C31 H31 119.6 . . ?
Cl2 C33 Cl1 120.9(9) . . ?
Cl2 C33 H33A 107.1 . . ?
Cl1 C33 H33A 107.1 . . ?
Cl2 C33 H33B 107.1 . . ?
Cl1 C33 H33B 107.1 . . ?
H33A C33 H33B 106.8 . . ?
Cl2B C33B Cl1B 119.4(10) . . ?
Cl2B C33B H33C 107.5 . . ?
Cl1B C33B H33C 107.5 . . ?
Cl2B C33B H33D 107.5 . . ?
Cl1B C33B H33D 107.5 . . ?
H33C C33B H33D 107.0 . . ?

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
C10 C1 C2 C3 -0.3(4) . . . . ?
C1 C2 C3 C4 0.6(4) . . . . ?
C2 C3 C4 C11 -0.7(4) . . . . ?
C12 C5 C6 C7 0.5(3) . . . . ?
C5 C6 C7 C8 0.1(4) . . . . ?
C6 C7 C8 C13 -0.4(3) . . . . ?
C2 C1 C10 N9 -179.6(2) . . . . ?
C2 C1 C10 C11 0.2(4) . . . . ?
C13 N9 C10 C1 179.8(2) . . . . ?
C14 N9 C10 C1 6.4(4) . . . . ?
C13 N9 C10 C11 0.0(2) . . . . ?
C14 N9 C10 C11 -173.40(19) . . . . ?
C3 C4 C11 C10 0.6(3) . . . . ?
C3 C4 C11 C12 180.0(2) . . . . ?
C1 C10 C11 C4 -0.3(3) . . . . ?
N9 C10 C11 C4 179.50(19) . . . . ?
C1 C10 C11 C12 -179.9(2) . . . . ?
N9 C10 C11 C12 0.0(2) . . . . ?
C6 C5 C12 C13 -0.8(3) . . . . ?
C6 C5 C12 C11 177.6(2) . . . . ?
C4 C11 C12 C5 2.1(4) . . . . ?
C10 C11 C12 C5 -178.5(2) . . . . ?
C4 C11 C12 C13 -179.4(2) . . . . ?
C10 C11 C12 C13 0.0(2) . . . . ?
C10 N9 C13 C8 178.1(2) . . . . ?
C14 N9 C13 C8 -8.4(3) . . . . ?
C10 N9 C13 C12 0.0(2) . . . . ?
C14 N9 C13 C12 173.50(19) . . . . ?
C7 C8 C13 N9 -177.8(2) . . . . ?
C7 C8 C13 C12 0.1(3) . . . . ?
C5 C12 C13 N9 178.77(18) . . . . ?
C11 C12 C13 N9 0.0(2) . . . . ?
C5 C12 C13 C8 0.5(3) . . . . ?
C11 C12 C13 C8 -178.30(19) . . . . ?
C13 N9 C14 C19 97.4(3) . . . . ?
C10 N9 C14 C19 -90.2(3) . . . . ?
C13 N9 C14 C15 -81.8(3) . . . . ?
C10 N9 C14 C15 90.5(3) . . . . ?
C19 C14 C15 C16 0.1(4) . . . . ?
N9 C14 C15 C16 179.4(3) . . . . ?
C14 C15 C16 C17 0.3(5) . . . . ?
C15 C16 C17 C18 -0.3(4) . . . . ?
C15 C16 C17 C25 -179.9(3) . . . . ?
C16 C17 C18 C19 0.0(4) . . . . ?
C25 C17 C18 C19 179.5(2) . . . . ?
C15 C14 C19 C18 -0.5(4) . . . . ?
N9 C14 C19 C18 -179.8(2) . . . . ?
C17 C18 C19 C14 0.5(4) . . . . ?
C25 S21 C22 N23 0.72(17) . . . . ?
C25 S21 C22 C27 -178.16(18) . . . . ?
C27 C22 N23 C24 178.07(19) . . . . ?
S21 C22 N23 C24 -0.8(2) . . . . ?
C22 N23 C24 C25 0.5(3) . . . . ?
N23 C24 C25 C17 -177.3(2) . . . . ?
N23 C24 C25 S21 0.0(3) . . . . ?
C16 C17 C25 C24 162.1(3) . . . . ?
C18 C17 C25 C24 -17.5(4) . . . . ?
C16 C17 C25 S21 -14.9(3) . . . . ?
C18 C17 C25 S21 165.57(19) . . . . ?
C22 S21 C25 C24 -0.40(17) . . . . ?
C22 S21 C25 C17 177.11(18) . . . . ?
O1 C26 C27 C28 178.6(2) . . . . ?
C31 C26 C27 C28 -1.3(3) . . . . ?
O1 C26 C27 C22 -0.8(3) . . . . ?
C31 C26 C27 C22 179.34(19) . . . . ?
N23 C22 C27 C28 -178.8(2) . . . . ?
S21 C22 C27 C28 -0.1(3) . . . . ?
N23 C22 C27 C26 0.5(3) . . . . ?
S21 C22 C27 C26 179.31(16) . . . . ?
C26 C27 C28 C29 1.0(3) . . . . ?
C22 C27 C28 C29 -179.6(2) . . . . ?
C27 C28 C29 C30 -0.1(4) . . . . ?
C28 C29 C30 C31 -0.7(4) . . . . ?
C29 C30 C31 C26 0.4(4) . . . . ?
O1 C26 C31 C30 -179.4(2) . . . . ?
C27 C26 C31 C30 0.5(3) . . . . ?

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
O1 H1A N23 0.94(3) 1.77(3) 2.615(2) 148(3) . yes
C8 H8 Cl1B 0.93 2.94 3.803(18) 155.8 . yes
C8 H8 Cl2B 0.93 2.91 3.770(12) 154.1 3_766 yes
C31 H31 Cl1 0.93 2.97 3.664(10) 132.5 1_545 yes
C31 H31 Cl1B 0.93 2.99 3.630(19) 127.7 3_756 yes

_refine_diff_density_max         0.216
_refine_diff_density_min         -0.266
_refine_diff_density_rms         0.043



_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Dichloromethane'
_exptl_crystal_preparation       Luminescent
