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

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

data_PTZC-B
_database_code_depnum_ccdc_archive 'CCDC 1941162'
loop_
_audit_author_name
_audit_author_address
'Youngmin You'
;Ewha Womans University
South Korea
;
_audit_update_record             
;
2020-10-13 deposited with the CCDC.	2021-05-10 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C21 H13 N O2 S'
_chemical_formula_sum            'C21 H13 N O2 S'
_chemical_formula_weight         343.38

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

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

_cell_length_a                   20.4469(7)
_cell_length_b                   11.9960(4)
_cell_length_c                   13.9932(5)
_cell_angle_alpha                90
_cell_angle_beta                 108.3117(12)
_cell_angle_gamma                90
_cell_volume                     3258.5(2)
_cell_formula_units_Z            8
_cell_measurement_temperature    223(2)
_cell_measurement_reflns_used    9831
_cell_measurement_theta_min      2.29
_cell_measurement_theta_max      27.96

_exptl_crystal_description       Block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.400
_exptl_crystal_F_000             1424
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.260
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    0.213
_shelx_estimated_absorpt_T_min   0.947
_shelx_estimated_absorpt_T_max   0.979
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.7138
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_process_details   'Bruker SADABS'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      223(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'PHOTON 100 CMOS'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            105412
_diffrn_reflns_av_unetI/netI     0.0394
_diffrn_reflns_av_R_equivalents  0.1052
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.288
_diffrn_reflns_theta_max         28.328
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             8114
_reflns_number_gt                5213
_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       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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)+(0.0420P)²+1.5403P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8114
_refine_ls_number_parameters     451
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0962
_refine_ls_R_factor_gt           0.0477
_refine_ls_wR_factor_ref         0.1186
_refine_ls_wR_factor_gt          0.0990
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_restrained_S_all      1.048
_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 0.51818(8) 0.08406(12) 0.60460(11) 0.0443(4) Uani 1 1 d . . . . .
C1 C 0.49905(10) 0.02545(17) 0.66042(16) 0.0341(5) Uani 1 1 d . . . . .
O2 O 0.46950(7) 0.07852(10) 0.72449(10) 0.0321(3) Uani 1 1 d . . . . .
C2 C 0.44968(9) 0.02233(15) 0.79660(14) 0.0270(4) Uani 1 1 d . . . . .
C3 C 0.41794(9) 0.08392(15) 0.85215(14) 0.0275(4) Uani 1 1 d . . . . .
H3 H 0.4116 0.1610 0.8411 0.033 Uiso 1 1 calc R U . . .
C4 C 0.39522(9) 0.03170(15) 0.92480(14) 0.0287(4) Uani 1 1 d . . . . .
C5 C 0.40928(10) -0.08288(16) 0.94248(16) 0.0356(5) Uani 1 1 d . . . . .
H5 H 0.3971 -0.1188 0.9941 0.043 Uiso 1 1 calc R U . . .
C6 C 0.44039(10) -0.14233(16) 0.88554(17) 0.0382(5) Uani 1 1 d . . . . .
H6 H 0.4484 -0.2189 0.8980 0.046 Uiso 1 1 calc R U . . .
C7 C 0.46060(10) -0.09212(15) 0.80926(16) 0.0327(4) Uani 1 1 d . . . . .
C8 C 0.48827(11) -0.14907(17) 0.74131(18) 0.0433(5) Uani 1 1 d . . . . .
H8 H 0.4950 -0.2266 0.7474 0.052 Uiso 1 1 calc R U . . .
C9 C 0.50479(11) -0.09417(17) 0.66902(18) 0.0433(5) Uani 1 1 d . . . . .
H9 H 0.5205 -0.1344 0.6228 0.052 Uiso 1 1 calc R U . . .
N1 N 0.35909(8) 0.08969(13) 0.97876(12) 0.0318(4) Uani 1 1 d . . . . .
C10 C 0.31691(10) 0.02876(16) 1.02543(15) 0.0329(4) Uani 1 1 d . . . . .
C11 C 0.34507(12) -0.01955(18) 1.11944(16) 0.0440(5) Uani 1 1 d . . . . .
H11 H 0.3924 -0.0118 1.1541 0.053 Uiso 1 1 calc R U . . .
C12 C 0.30348(15) -0.0790(2) 1.16208(18) 0.0545(7) Uani 1 1 d . . . . .
H12 H 0.3227 -0.1133 1.2251 0.065 Uiso 1 1 calc R U . . .
C13 C 0.23409(14) -0.0883(2) 1.11260(19) 0.0544(7) Uani 1 1 d . . . . .
H13 H 0.2061 -0.1295 1.1417 0.065 Uiso 1 1 calc R U . . .
C14 C 0.20518(12) -0.03763(18) 1.02050(18) 0.0463(6) Uani 1 1 d . . . . .
H14 H 0.1575 -0.0426 0.9878 0.056 Uiso 1 1 calc R U . . .
C15 C 0.24668(10) 0.02071(16) 0.97611(15) 0.0340(5) Uani 1 1 d . . . . .
S1 S 0.21124(3) 0.08961(5) 0.86000(4) 0.04090(15) Uani 1 1 d . . . . .
C16 C 0.26397(10) 0.20980(16) 0.88761(14) 0.0312(4) Uani 1 1 d . . . . .
C17 C 0.23741(11) 0.31431(17) 0.85402(15) 0.0370(5) Uani 1 1 d . . . . .
H17 H 0.1906 0.3222 0.8166 0.044 Uiso 1 1 calc R U . . .
C18 C 0.27977(12) 0.40632(17) 0.87559(16) 0.0391(5) Uani 1 1 d . . . . .
H18 H 0.2622 0.4767 0.8507 0.047 Uiso 1 1 calc R U . . .
C19 C 0.34817(12) 0.39574(17) 0.93385(17) 0.0400(5) Uani 1 1 d . . . . .
H19 H 0.3768 0.4589 0.9490 0.048 Uiso 1 1 calc R U . . .
C20 C 0.37436(11) 0.29189(17) 0.96982(16) 0.0375(5) Uani 1 1 d . . . . .
H20 H 0.4203 0.2849 1.0111 0.045 Uiso 1 1 calc R U . . .
C21 C 0.33269(10) 0.19870(15) 0.94476(14) 0.0303(4) Uani 1 1 d . . . . .
O3 O -0.03380(11) 0.55967(14) 0.36666(14) 0.0697(6) Uani 1 1 d . . . . .
C22 C -0.02151(12) 0.61588(19) 0.30329(17) 0.0445(5) Uani 1 1 d . . . . .
O4 O 0.01945(8) 0.56706(11) 0.25227(11) 0.0417(4) Uani 1 1 d . . . . .
C23 C 0.03817(9) 0.62291(16) 0.17891(14) 0.0289(4) Uani 1 1 d . . . . .
C24 C 0.07913(10) 0.56572(15) 0.13426(14) 0.0300(4) Uani 1 1 d . . . . .
H24 H 0.0922 0.4918 0.1531 0.036 Uiso 1 1 calc R U . . .
C25 C 0.10111(9) 0.61811(15) 0.06106(13) 0.0265(4) Uani 1 1 d . . . . .
C26 C 0.08005(10) 0.72883(16) 0.03455(14) 0.0311(4) Uani 1 1 d . . . . .
H26 H 0.0942 0.7654 -0.0151 0.037 Uiso 1 1 calc R U . . .
C27 C 0.03921(10) 0.78370(16) 0.08034(15) 0.0325(4) Uani 1 1 d . . . . .
H27 H 0.0259 0.8576 0.0616 0.039 Uiso 1 1 calc R U . . .
C28 C 0.01689(9) 0.73273(15) 0.15408(14) 0.0284(4) Uani 1 1 d . . . . .
C29 C -0.02562(10) 0.78354(17) 0.20539(15) 0.0348(5) Uani 1 1 d . . . . .
H29 H -0.0412 0.8570 0.1891 0.042 Uiso 1 1 calc R U . . .
C30 C -0.04364(11) 0.72849(18) 0.27614(16) 0.0401(5) Uani 1 1 d . . . . .
H30 H -0.0715 0.7642 0.3090 0.048 Uiso 1 1 calc R U . . .
N2 N 0.14368(8) 0.56272(13) 0.01562(12) 0.0302(4) Uani 1 1 d . . . . .
C31 C 0.18322(10) 0.62411(15) -0.03507(14) 0.0287(4) Uani 1 1 d . . . . .
C32 C 0.15260(11) 0.66871(17) -0.13031(15) 0.0363(5) Uani 1 1 d . . . . .
H32 H 0.1055 0.6567 -0.1639 0.044 Uiso 1 1 calc R U . . .
C33 C 0.19163(11) 0.73077(18) -0.17546(15) 0.0398(5) Uani 1 1 d . . . . .
H33 H 0.1705 0.7639 -0.2385 0.048 Uiso 1 1 calc R U . . .
C34 C 0.26132(11) 0.74445(17) -0.12860(16) 0.0394(5) Uani 1 1 d . . . . .
H34 H 0.2875 0.7876 -0.1593 0.047 Uiso 1 1 calc R U . . .
C35 C 0.29258(11) 0.69479(16) -0.03666(16) 0.0369(5) Uani 1 1 d . . . . .
H35 H 0.3404 0.7017 -0.0060 0.044 Uiso 1 1 calc R U . . .
C36 C 0.25371(10) 0.63480(16) 0.01068(14) 0.0301(4) Uani 1 1 d . . . . .
S2 S 0.29280(3) 0.56785(4) 0.12717(4) 0.03858(14) Uani 1 1 d . . . . .
C37 C 0.24125(10) 0.44650(16) 0.10342(13) 0.0285(4) Uani 1 1 d . . . . .
C38 C 0.26974(11) 0.34218(17) 0.13505(14) 0.0354(5) Uani 1 1 d . . . . .
H38 H 0.3172 0.3353 0.1690 0.043 Uiso 1 1 calc R U . . .
C39 C 0.22809(12) 0.24914(17) 0.11640(15) 0.0382(5) Uani 1 1 d . . . . .
H39 H 0.2470 0.1790 0.1397 0.046 Uiso 1 1 calc R U . . .
C40 C 0.15884(12) 0.25808(17) 0.06388(16) 0.0395(5) Uani 1 1 d . . . . .
H40 H 0.1309 0.1941 0.0508 0.047 Uiso 1 1 calc R U . . .
C41 C 0.13062(10) 0.36102(17) 0.03055(15) 0.0342(4) Uani 1 1 d . . . . .
H41 H 0.0836 0.3669 -0.0061 0.041 Uiso 1 1 calc R U . . .
C42 C 0.17152(10) 0.45550(15) 0.05101(14) 0.0282(4) 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
O1 C1 1.204(2) . ?
C1 O2 1.384(2) . ?
C1 C9 1.442(3) . ?
O2 C2 1.376(2) . ?
C2 C3 1.374(3) . ?
C2 C7 1.393(3) . ?
C3 C4 1.392(3) . ?
C3 H3 0.9400 . ?
C4 N1 1.397(2) . ?
C4 C5 1.410(3) . ?
C5 C6 1.366(3) . ?
C5 H5 0.9400 . ?
C6 C7 1.397(3) . ?
C6 H6 0.9400 . ?
C7 C8 1.424(3) . ?
C8 C9 1.336(3) . ?
C8 H8 0.9400 . ?
C9 H9 0.9400 . ?
N1 C10 1.435(2) . ?
N1 C21 1.438(2) . ?
C10 C11 1.386(3) . ?
C10 C15 1.387(3) . ?
C11 C12 1.381(3) . ?
C11 H11 0.9400 . ?
C12 C13 1.374(4) . ?
C12 H12 0.9400 . ?
C13 C14 1.379(3) . ?
C13 H13 0.9400 . ?
C14 C15 1.388(3) . ?
C14 H14 0.9400 . ?
C15 S1 1.763(2) . ?
S1 C16 1.769(2) . ?
C16 C21 1.388(3) . ?
C16 C17 1.388(3) . ?
C17 C18 1.377(3) . ?
C17 H17 0.9400 . ?
C18 C19 1.386(3) . ?
C18 H18 0.9400 . ?
C19 C20 1.387(3) . ?
C19 H19 0.9400 . ?
C20 C21 1.382(3) . ?
C20 H20 0.9400 . ?
O3 C22 1.202(3) . ?
C22 O4 1.389(2) . ?
C22 C30 1.437(3) . ?
O4 C23 1.377(2) . ?
C23 C24 1.375(3) . ?
C23 C28 1.397(3) . ?
C24 C25 1.391(3) . ?
C24 H24 0.9400 . ?
C25 N2 1.397(2) . ?
C25 C26 1.409(3) . ?
C26 C27 1.370(3) . ?
C26 H26 0.9400 . ?
C27 C28 1.394(3) . ?
C27 H27 0.9400 . ?
C28 C29 1.427(3) . ?
C29 C30 1.334(3) . ?
C29 H29 0.9400 . ?
C30 H30 0.9400 . ?
N2 C42 1.431(2) . ?
N2 C31 1.435(2) . ?
C31 C36 1.387(3) . ?
C31 C32 1.389(3) . ?
C32 C33 1.381(3) . ?
C32 H32 0.9400 . ?
C33 C34 1.379(3) . ?
C33 H33 0.9400 . ?
C34 C35 1.379(3) . ?
C34 H34 0.9400 . ?
C35 C36 1.385(3) . ?
C35 H35 0.9400 . ?
C36 S2 1.7670(19) . ?
S2 C37 1.7664(19) . ?
C37 C42 1.388(3) . ?
C37 C38 1.393(3) . ?
C38 C39 1.378(3) . ?
C38 H38 0.9400 . ?
C39 C40 1.379(3) . ?
C39 H39 0.9400 . ?
C40 C41 1.381(3) . ?
C40 H40 0.9400 . ?
C41 C42 1.384(3) . ?
C41 H41 0.9400 . ?

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 C1 O2 116.66(17) . . ?
O1 C1 C9 126.94(19) . . ?
O2 C1 C9 116.39(18) . . ?
C2 O2 C1 122.61(15) . . ?
C3 C2 O2 116.85(16) . . ?
C3 C2 C7 122.90(18) . . ?
O2 C2 C7 120.23(17) . . ?
C2 C3 C4 119.76(17) . . ?
C2 C3 H3 120.1 . . ?
C4 C3 H3 120.1 . . ?
C3 C4 N1 121.68(16) . . ?
C3 C4 C5 118.06(18) . . ?
N1 C4 C5 120.26(17) . . ?
C6 C5 C4 120.87(19) . . ?
C6 C5 H5 119.6 . . ?
C4 C5 H5 119.6 . . ?
C5 C6 C7 121.63(18) . . ?
C5 C6 H6 119.2 . . ?
C7 C6 H6 119.2 . . ?
C2 C7 C6 116.62(18) . . ?
C2 C7 C8 117.98(19) . . ?
C6 C7 C8 125.34(18) . . ?
C9 C8 C7 121.12(19) . . ?
C9 C8 H8 119.4 . . ?
C7 C8 H8 119.4 . . ?
C8 C9 C1 121.4(2) . . ?
C8 C9 H9 119.3 . . ?
C1 C9 H9 119.3 . . ?
C4 N1 C10 119.22(15) . . ?
C4 N1 C21 118.79(15) . . ?
C10 N1 C21 113.40(15) . . ?
C11 C10 C15 119.96(19) . . ?
C11 C10 N1 120.99(19) . . ?
C15 C10 N1 119.03(17) . . ?
C12 C11 C10 119.8(2) . . ?
C12 C11 H11 120.1 . . ?
C10 C11 H11 120.1 . . ?
C13 C12 C11 120.2(2) . . ?
C13 C12 H12 119.9 . . ?
C11 C12 H12 119.9 . . ?
C12 C13 C14 120.5(2) . . ?
C12 C13 H13 119.8 . . ?
C14 C13 H13 119.8 . . ?
C13 C14 C15 119.9(2) . . ?
C13 C14 H14 120.1 . . ?
C15 C14 H14 120.1 . . ?
C10 C15 C14 119.7(2) . . ?
C10 C15 S1 119.17(15) . . ?
C14 C15 S1 121.11(17) . . ?
C15 S1 C16 97.75(9) . . ?
C21 C16 C17 119.96(18) . . ?
C21 C16 S1 119.01(15) . . ?
C17 C16 S1 121.02(16) . . ?
C18 C17 C16 119.84(19) . . ?
C18 C17 H17 120.1 . . ?
C16 C17 H17 120.1 . . ?
C17 C18 C19 120.31(19) . . ?
C17 C18 H18 119.8 . . ?
C19 C18 H18 119.8 . . ?
C18 C19 C20 119.9(2) . . ?
C18 C19 H19 120.0 . . ?
C20 C19 H19 120.0 . . ?
C21 C20 C19 119.8(2) . . ?
C21 C20 H20 120.1 . . ?
C19 C20 H20 120.1 . . ?
C20 C21 C16 120.02(18) . . ?
C20 C21 N1 120.96(17) . . ?
C16 C21 N1 119.01(17) . . ?
O3 C22 O4 116.3(2) . . ?
O3 C22 C30 126.9(2) . . ?
O4 C22 C30 116.80(18) . . ?
C23 O4 C22 122.12(16) . . ?
C24 C23 O4 116.59(16) . . ?
C24 C23 C28 122.96(17) . . ?
O4 C23 C28 120.44(17) . . ?
C23 C24 C25 119.53(17) . . ?
C23 C24 H24 120.2 . . ?
C25 C24 H24 120.2 . . ?
C24 C25 N2 120.79(17) . . ?
C24 C25 C26 118.48(17) . . ?
N2 C25 C26 120.73(17) . . ?
C27 C26 C25 120.68(18) . . ?
C27 C26 H26 119.7 . . ?
C25 C26 H26 119.7 . . ?
C26 C27 C28 121.66(18) . . ?
C26 C27 H27 119.2 . . ?
C28 C27 H27 119.2 . . ?
C27 C28 C23 116.69(17) . . ?
C27 C28 C29 125.33(18) . . ?
C23 C28 C29 117.98(18) . . ?
C30 C29 C28 121.06(19) . . ?
C30 C29 H29 119.5 . . ?
C28 C29 H29 119.5 . . ?
C29 C30 C22 121.59(19) . . ?
C29 C30 H30 119.2 . . ?
C22 C30 H30 119.2 . . ?
C25 N2 C42 120.47(15) . . ?
C25 N2 C31 120.61(15) . . ?
C42 N2 C31 114.08(15) . . ?
C36 C31 C32 119.79(18) . . ?
C36 C31 N2 118.97(16) . . ?
C32 C31 N2 121.18(17) . . ?
C33 C32 C31 119.70(19) . . ?
C33 C32 H32 120.1 . . ?
C31 C32 H32 120.1 . . ?
C34 C33 C32 120.41(19) . . ?
C34 C33 H33 119.8 . . ?
C32 C33 H33 119.8 . . ?
C33 C34 C35 119.94(19) . . ?
C33 C34 H34 120.0 . . ?
C35 C34 H34 120.0 . . ?
C34 C35 C36 120.21(19) . . ?
C34 C35 H35 119.9 . . ?
C36 C35 H35 119.9 . . ?
C35 C36 C31 119.76(18) . . ?
C35 C36 S2 121.07(15) . . ?
C31 C36 S2 119.14(15) . . ?
C37 S2 C36 97.52(9) . . ?
C42 C37 C38 119.71(18) . . ?
C42 C37 S2 119.25(14) . . ?
C38 C37 S2 121.03(15) . . ?
C39 C38 C37 119.72(19) . . ?
C39 C38 H38 120.1 . . ?
C37 C38 H38 120.1 . . ?
C38 C39 C40 120.51(19) . . ?
C38 C39 H39 119.7 . . ?
C40 C39 H39 119.7 . . ?
C39 C40 C41 119.97(19) . . ?
C39 C40 H40 120.0 . . ?
C41 C40 H40 120.0 . . ?
C40 C41 C42 120.09(19) . . ?
C40 C41 H41 120.0 . . ?
C42 C41 H41 120.0 . . ?
C41 C42 C37 119.96(17) . . ?
C41 C42 N2 121.06(17) . . ?
C37 C42 N2 118.94(17) . . ?

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
O1 C1 O2 C2 -175.54(17) . . . . ?
C9 C1 O2 C2 3.3(3) . . . . ?
C1 O2 C2 C3 -176.95(16) . . . . ?
C1 O2 C2 C7 1.6(3) . . . . ?
O2 C2 C3 C4 178.58(16) . . . . ?
C7 C2 C3 C4 0.0(3) . . . . ?
C2 C3 C4 N1 -176.12(17) . . . . ?
C2 C3 C4 C5 3.4(3) . . . . ?
C3 C4 C5 C6 -4.1(3) . . . . ?
N1 C4 C5 C6 175.49(18) . . . . ?
C4 C5 C6 C7 1.2(3) . . . . ?
C3 C2 C7 C6 -2.9(3) . . . . ?
O2 C2 C7 C6 178.62(17) . . . . ?
C3 C2 C7 C8 174.35(18) . . . . ?
O2 C2 C7 C8 -4.1(3) . . . . ?
C5 C6 C7 C2 2.2(3) . . . . ?
C5 C6 C7 C8 -174.8(2) . . . . ?
C2 C7 C8 C9 1.5(3) . . . . ?
C6 C7 C8 C9 178.5(2) . . . . ?
C7 C8 C9 C1 3.6(3) . . . . ?
O1 C1 C9 C8 172.8(2) . . . . ?
O2 C1 C9 C8 -6.0(3) . . . . ?
C3 C4 N1 C10 158.57(17) . . . . ?
C5 C4 N1 C10 -21.0(3) . . . . ?
C3 C4 N1 C21 12.8(3) . . . . ?
C5 C4 N1 C21 -166.73(17) . . . . ?
C4 N1 C10 C11 83.9(2) . . . . ?
C21 N1 C10 C11 -128.6(2) . . . . ?
C4 N1 C10 C15 -97.5(2) . . . . ?
C21 N1 C10 C15 49.9(2) . . . . ?
C15 C10 C11 C12 2.4(3) . . . . ?
N1 C10 C11 C12 -179.1(2) . . . . ?
C10 C11 C12 C13 -1.5(4) . . . . ?
C11 C12 C13 C14 -0.6(4) . . . . ?
C12 C13 C14 C15 1.7(4) . . . . ?
C11 C10 C15 C14 -1.2(3) . . . . ?
N1 C10 C15 C14 -179.77(18) . . . . ?
C11 C10 C15 S1 176.35(16) . . . . ?
N1 C10 C15 S1 -2.2(2) . . . . ?
C13 C14 C15 C10 -0.8(3) . . . . ?
C13 C14 C15 S1 -178.33(17) . . . . ?
C10 C15 S1 C16 -36.48(17) . . . . ?
C14 C15 S1 C16 141.06(17) . . . . ?
C15 S1 C16 C21 37.21(17) . . . . ?
C15 S1 C16 C17 -142.06(17) . . . . ?
C21 C16 C17 C18 1.5(3) . . . . ?
S1 C16 C17 C18 -179.25(15) . . . . ?
C16 C17 C18 C19 -2.4(3) . . . . ?
C17 C18 C19 C20 0.7(3) . . . . ?
C18 C19 C20 C21 2.0(3) . . . . ?
C19 C20 C21 C16 -3.0(3) . . . . ?
C19 C20 C21 N1 178.28(18) . . . . ?
C17 C16 C21 C20 1.2(3) . . . . ?
S1 C16 C21 C20 -178.06(15) . . . . ?
C17 C16 C21 N1 179.99(17) . . . . ?
S1 C16 C21 N1 0.7(2) . . . . ?
C4 N1 C21 C20 -82.6(2) . . . . ?
C10 N1 C21 C20 129.72(19) . . . . ?
C4 N1 C21 C16 98.6(2) . . . . ?
C10 N1 C21 C16 -49.0(2) . . . . ?
O3 C22 O4 C23 -179.1(2) . . . . ?
C30 C22 O4 C23 -0.1(3) . . . . ?
C22 O4 C23 C24 179.70(18) . . . . ?
C22 O4 C23 C28 0.8(3) . . . . ?
O4 C23 C24 C25 -178.65(17) . . . . ?
C28 C23 C24 C25 0.2(3) . . . . ?
C23 C24 C25 N2 178.93(17) . . . . ?
C23 C24 C25 C26 -0.4(3) . . . . ?
C24 C25 C26 C27 0.4(3) . . . . ?
N2 C25 C26 C27 -178.94(17) . . . . ?
C25 C26 C27 C28 -0.2(3) . . . . ?
C26 C27 C28 C23 -0.1(3) . . . . ?
C26 C27 C28 C29 -179.95(18) . . . . ?
C24 C23 C28 C27 0.1(3) . . . . ?
O4 C23 C28 C27 178.83(17) . . . . ?
C24 C23 C28 C29 179.95(18) . . . . ?
O4 C23 C28 C29 -1.3(3) . . . . ?
C27 C28 C29 C30 -179.1(2) . . . . ?
C23 C28 C29 C30 1.1(3) . . . . ?
C28 C29 C30 C22 -0.4(3) . . . . ?
O3 C22 C30 C29 178.7(2) . . . . ?
O4 C22 C30 C29 -0.1(3) . . . . ?
C24 C25 N2 C42 -6.7(3) . . . . ?
C26 C25 N2 C42 172.57(16) . . . . ?
C24 C25 N2 C31 -160.65(17) . . . . ?
C26 C25 N2 C31 18.7(3) . . . . ?
C25 N2 C31 C36 105.8(2) . . . . ?
C42 N2 C31 C36 -49.7(2) . . . . ?
C25 N2 C31 C32 -76.9(2) . . . . ?
C42 N2 C31 C32 127.68(19) . . . . ?
C36 C31 C32 C33 -5.0(3) . . . . ?
N2 C31 C32 C33 177.66(18) . . . . ?
C31 C32 C33 C34 3.0(3) . . . . ?
C32 C33 C34 C35 0.8(3) . . . . ?
C33 C34 C35 C36 -2.6(3) . . . . ?
C34 C35 C36 C31 0.5(3) . . . . ?
C34 C35 C36 S2 178.60(15) . . . . ?
C32 C31 C36 C35 3.3(3) . . . . ?
N2 C31 C36 C35 -179.32(17) . . . . ?
C32 C31 C36 S2 -174.86(15) . . . . ?
N2 C31 C36 S2 2.5(2) . . . . ?
C35 C36 S2 C37 -141.94(17) . . . . ?
C31 C36 S2 C37 36.20(17) . . . . ?
C36 S2 C37 C42 -38.32(16) . . . . ?
C36 S2 C37 C38 140.66(16) . . . . ?
C42 C37 C38 C39 -1.7(3) . . . . ?
S2 C37 C38 C39 179.29(15) . . . . ?
C37 C38 C39 C40 2.1(3) . . . . ?
C38 C39 C40 C41 -0.7(3) . . . . ?
C39 C40 C41 C42 -0.9(3) . . . . ?
C40 C41 C42 C37 1.2(3) . . . . ?
C40 C41 C42 N2 178.81(18) . . . . ?
C38 C37 C42 C41 0.1(3) . . . . ?
S2 C37 C42 C41 179.08(14) . . . . ?
C38 C37 C42 N2 -177.53(16) . . . . ?
S2 C37 C42 N2 1.5(2) . . . . ?
C25 N2 C42 C41 74.3(2) . . . . ?
C31 N2 C42 C41 -130.23(18) . . . . ?
C25 N2 C42 C37 -108.1(2) . . . . ?
C31 N2 C42 C37 47.4(2) . . . . ?

_refine_diff_density_max         0.303
_refine_diff_density_min         -0.266
_refine_diff_density_rms         0.059

