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

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

data_ta_a
_database_code_depnum_ccdc_archive 'CCDC 2032846'
loop_
_audit_author_name
_audit_author_address
'wei yang'
;Shanghai Jiaotong University
China
;
_audit_update_record             
;
2020-09-20 deposited with the CCDC.	2023-01-19 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C30 H42 N4 O4 S2'
_chemical_formula_sum            'C30 H42 N4 O4 S2'
_chemical_formula_weight         586.79

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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, -z'

_cell_length_a                   5.1770(4)
_cell_length_b                   10.4037(11)
_cell_length_c                   15.1011(11)
_cell_angle_alpha                100.491(4)
_cell_angle_beta                 97.244(4)
_cell_angle_gamma                96.510(4)
_cell_volume                     785.58(12)
_cell_formula_units_Z            1
_cell_measurement_temperature    297(2)
_cell_measurement_reflns_used    6002
_cell_measurement_theta_min      4.36
_cell_measurement_theta_max      68.15

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.240
_exptl_crystal_F_000             314
_exptl_transmission_factor_min   0.5765
_exptl_transmission_factor_max   0.7531
_exptl_crystal_size_max          0.160
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.120
_exptl_absorpt_coefficient_mu    1.855
_shelx_estimated_absorpt_T_min   0.756
_shelx_estimated_absorpt_T_max   0.808
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      297(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            11547
_diffrn_reflns_av_unetI/netI     0.0390
_diffrn_reflns_av_R_equivalents  0.0446
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         4.365
_diffrn_reflns_theta_max         68.145
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_point_group_measured_fraction_full 0.993
_reflns_number_total             2855
_reflns_number_gt                2247
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_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)+(0.2000P)²] 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         2855
_refine_ls_number_parameters     187
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.1086
_refine_ls_R_factor_gt           0.0978
_refine_ls_wR_factor_ref         0.3232
_refine_ls_wR_factor_gt          0.3007
_refine_ls_goodness_of_fit_ref   1.356
_refine_ls_restrained_S_all      1.370
_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
S1 S 0.33610(17) 0.77249(9) -0.12043(6) 0.0910(5) Uani 1 1 d . . . . .
H1 H 0.594(8) 0.660(4) 0.122(3) 0.087(11) Uiso 1 1 d . . . . .
C1 C 0.3729(7) 0.7050(3) -0.0241(2) 0.0754(8) Uani 1 1 d . . . . .
O1 O 1.0737(6) 0.8596(3) 0.1660(2) 0.1095(9) Uani 1 1 d . . . . .
N1 N 0.2271(5) 0.5442(3) 0.06286(19) 0.0769(8) Uani 1 1 d . . . . .
N2 N 0.6820(6) 0.7248(3) 0.1134(2) 0.0829(8) Uani 1 1 d . . . . .
O2 O 0.9174(6) 0.7067(3) 0.24152(19) 0.1049(9) Uani 1 1 d . . . . .
C2 C 0.6036(6) 0.7635(3) 0.0326(2) 0.0746(8) Uani 1 1 d . . . . .
C6 C 0.0510(6) 0.4475(3) 0.0726(2) 0.0769(8) Uani 1 1 d . . . . .
H6 H 0.081905 0.408504 0.122984 0.092 Uiso 1 1 calc R U . . .
C5 C 0.1790(6) 0.5988(3) -0.0110(2) 0.0728(8) Uani 1 1 d . . . . .
C4 C 0.6236(8) 0.8753(4) -0.0854(3) 0.0942(11) Uani 1 1 d . . . . .
H4 H 0.690345 0.934604 -0.118890 0.113 Uiso 1 1 calc R U . . .
C3 C 0.7456(7) 0.8618(3) -0.0036(3) 0.0867(10) Uani 1 1 d . . . . .
H3 H 0.904273 0.911303 0.025659 0.104 Uiso 1 1 calc R U . . .
C7 C 0.9065(8) 0.7726(4) 0.1722(3) 0.0884(10) Uani 1 1 d . . . . .
C8 C 1.1457(13) 0.7453(6) 0.3090(4) 0.1376(19) Uani 1 1 d . . . . .
H8A H 1.157494 0.838102 0.336374 0.165 Uiso 1 1 calc R U . . .
H8B H 1.302164 0.732557 0.281187 0.165 Uiso 1 1 calc R U . . .
C9 C 1.1282(17) 0.6634(6) 0.3809(3) 0.144(2) Uani 1 1 d . . . . .
H9 H 0.950857 0.671749 0.395459 0.173 Uiso 1 1 calc R U . . .
C10 C 1.2886(17) 0.7140(9) 0.4683(5) 0.167(3) Uani 1 1 d . . . . .
H10A H 1.464102 0.744148 0.457625 0.201 Uiso 1 1 calc R U . . .
H10B H 1.302096 0.641124 0.499792 0.201 Uiso 1 1 calc R U . . .
C11 C 1.2030(14) 0.8221(7) 0.5301(4) 0.151(2) Uani 1 1 d . . . . .
H11A H 1.027817 0.792292 0.541305 0.181 Uiso 1 1 calc R U . . .
H11B H 1.189942 0.895441 0.499064 0.181 Uiso 1 1 calc R U . . .
C12 C 1.379(2) 0.8733(9) 0.6224(7) 0.189(3) Uani 1 1 d . . . . .
H12A H 1.403168 0.798529 0.651128 0.227 Uiso 1 1 calc R U . . .
H12B H 1.549790 0.909362 0.611126 0.227 Uiso 1 1 calc R U . . .
C13 C 1.292(2) 0.9663(11) 0.6822(6) 0.200(4) Uani 1 1 d . . . . .
H13A H 1.270287 1.042158 0.655591 0.301 Uiso 1 1 calc R U . . .
H13B H 1.417546 0.991498 0.736908 0.301 Uiso 1 1 calc R U . . .
H13C H 1.126073 0.931017 0.696532 0.301 Uiso 1 1 calc R U . . .
C14 C 1.109(2) 0.5135(8) 0.3451(5) 0.176(3) Uani 1 1 d D . . . .
H14A H 1.038370 0.468422 0.389558 0.212 Uiso 1 1 calc R U . . .
H14B H 0.982644 0.490046 0.289623 0.212 Uiso 1 1 calc R U . . .
C15 C 1.337(2) 0.4653(11) 0.3271(8) 0.242(6) Uani 1 1 d D . . . .
H15A H 1.316129 0.422598 0.264142 0.363 Uiso 1 1 calc R U . . .
H15B H 1.374044 0.402729 0.364819 0.363 Uiso 1 1 calc R U . . .
H15C H 1.479074 0.536722 0.339602 0.363 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S1 C4 1.695(4) . ?
S1 C1 1.726(3) . ?
C1 C2 1.385(5) . ?
C1 C5 1.465(4) . ?
O1 C7 1.205(5) . ?
N1 C6 1.321(4) . ?
N1 C5 1.349(4) . ?
N2 C7 1.355(5) . ?
N2 C2 1.380(5) . ?
N2 H1 0.81(5) . ?
O2 C7 1.350(5) . ?
O2 C8 1.427(6) . ?
C2 C3 1.421(4) . ?
C6 C5 1.394(5) 2_565 ?
C6 H6 0.9300 . ?
C4 C3 1.354(6) . ?
C4 H4 0.9300 . ?
C3 H3 0.9300 . ?
C8 C9 1.502(8) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C9 C10 1.442(9) . ?
C9 C14 1.543(10) . ?
C9 H9 0.9800 . ?
C10 C11 1.471(9) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C11 C12 1.534(10) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C12 C13 1.356(11) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C14 C15 1.371(12) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C4 S1 C1 92.05(17) . . ?
C2 C1 C5 128.2(3) . . ?
C2 C1 S1 110.5(2) . . ?
C5 C1 S1 121.3(3) . . ?
C6 N1 C5 117.5(3) . . ?
C7 N2 C2 126.6(3) . . ?
C7 N2 H1 117(3) . . ?
C2 N2 H1 115(3) . . ?
C7 O2 C8 115.7(4) . . ?
N2 C2 C1 121.9(3) . . ?
N2 C2 C3 125.8(3) . . ?
C1 C2 C3 112.3(3) . . ?
N1 C6 C5 123.0(3) . 2_565 ?
N1 C6 H6 118.5 . . ?
C5 C6 H6 118.5 2_565 . ?
N1 C5 C6 119.5(3) . 2_565 ?
N1 C5 C1 118.6(3) . . ?
C6 C5 C1 121.9(3) 2_565 . ?
C3 C4 S1 112.8(3) . . ?
C3 C4 H4 123.6 . . ?
S1 C4 H4 123.6 . . ?
C4 C3 C2 112.3(3) . . ?
C4 C3 H3 123.8 . . ?
C2 C3 H3 123.8 . . ?
O1 C7 O2 123.9(4) . . ?
O1 C7 N2 127.0(4) . . ?
O2 C7 N2 109.1(3) . . ?
O2 C8 C9 109.2(5) . . ?
O2 C8 H8A 109.8 . . ?
C9 C8 H8A 109.8 . . ?
O2 C8 H8B 109.8 . . ?
C9 C8 H8B 109.8 . . ?
H8A C8 H8B 108.3 . . ?
C10 C9 C8 117.4(7) . . ?
C10 C9 C14 115.7(6) . . ?
C8 C9 C14 114.4(5) . . ?
C10 C9 H9 101.9 . . ?
C8 C9 H9 101.9 . . ?
C14 C9 H9 101.9 . . ?
C9 C10 C11 117.9(6) . . ?
C9 C10 H10A 107.8 . . ?
C11 C10 H10A 107.8 . . ?
C9 C10 H10B 107.8 . . ?
C11 C10 H10B 107.8 . . ?
H10A C10 H10B 107.2 . . ?
C10 C11 C12 116.3(6) . . ?
C10 C11 H11A 108.2 . . ?
C12 C11 H11A 108.2 . . ?
C10 C11 H11B 108.2 . . ?
C12 C11 H11B 108.2 . . ?
H11A C11 H11B 107.4 . . ?
C13 C12 C11 116.7(7) . . ?
C13 C12 H12A 108.1 . . ?
C11 C12 H12A 108.1 . . ?
C13 C12 H12B 108.1 . . ?
C11 C12 H12B 108.1 . . ?
H12A C12 H12B 107.3 . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C15 C14 C9 117.2(9) . . ?
C15 C14 H14A 108.0 . . ?
C9 C14 H14A 108.0 . . ?
C15 C14 H14B 108.0 . . ?
C9 C14 H14B 108.0 . . ?
H14A C14 H14B 107.3 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C4 S1 C1 C2 0.3(3) . . . . ?
C4 S1 C1 C5 -178.5(3) . . . . ?
C7 N2 C2 C1 178.0(3) . . . . ?
C7 N2 C2 C3 -0.2(6) . . . . ?
C5 C1 C2 N2 0.2(5) . . . . ?
S1 C1 C2 N2 -178.5(2) . . . . ?
C5 C1 C2 C3 178.7(3) . . . . ?
S1 C1 C2 C3 0.0(4) . . . . ?
C5 N1 C6 C5 -0.4(5) . . . 2_565 ?
C6 N1 C5 C6 0.4(5) . . . 2_565 ?
C6 N1 C5 C1 -179.2(3) . . . . ?
C2 C1 C5 N1 -2.8(5) . . . . ?
S1 C1 C5 N1 175.7(2) . . . . ?
C2 C1 C5 C6 177.6(3) . . . 2_565 ?
S1 C1 C5 C6 -3.8(4) . . . 2_565 ?
C1 S1 C4 C3 -0.6(3) . . . . ?
S1 C4 C3 C2 0.6(4) . . . . ?
N2 C2 C3 C4 178.0(3) . . . . ?
C1 C2 C3 C4 -0.4(5) . . . . ?
C8 O2 C7 O1 -0.6(7) . . . . ?
C8 O2 C7 N2 179.3(4) . . . . ?
C2 N2 C7 O1 2.2(7) . . . . ?
C2 N2 C7 O2 -177.7(3) . . . . ?
C7 O2 C8 C9 180.0(4) . . . . ?
O2 C8 C9 C10 -159.9(6) . . . . ?
O2 C8 C9 C14 59.6(9) . . . . ?
C8 C9 C10 C11 76.1(10) . . . . ?
C14 C9 C10 C11 -144.0(8) . . . . ?
C9 C10 C11 C12 -180.0(8) . . . . ?
C10 C11 C12 C13 -175.5(10) . . . . ?
C10 C9 C14 C15 -63.7(11) . . . . ?
C8 C9 C14 C15 77.4(10) . . . . ?

_refine_diff_density_max         0.545
_refine_diff_density_min         -0.357
_refine_diff_density_rms         0.069

####################################################################### 
# 
# 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_T1a_a
_database_code_depnum_ccdc_archive 'CCDC 2034735'
loop_
_audit_author_name
_audit_author_address
'wei yang'
;Shanghai Jiaotong University
China
;
_audit_update_record             
;
2020-09-30 deposited with the CCDC.	2023-01-19 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C60 H82 N8 O4 S4'
_chemical_formula_sum            'C60 H82 N8 O4 S4'
_chemical_formula_weight         1107.57

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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, -z'

_cell_length_a                   5.1062(2)
_cell_length_b                   15.6416(6)
_cell_length_c                   18.7651(7)
_cell_angle_alpha                82.251(2)
_cell_angle_beta                 89.811(2)
_cell_angle_gamma                86.607(2)
_cell_volume                     1482.45(10)
_cell_formula_units_Z            1
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    4682
_cell_measurement_theta_min      2.86
_cell_measurement_theta_max      70.89

_exptl_crystal_description       niddle
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.241
_exptl_crystal_F_000             594
_exptl_transmission_factor_min   0.5929
_exptl_transmission_factor_max   0.7535
_exptl_crystal_size_max          0.020
_exptl_crystal_size_mid          0.020
_exptl_crystal_size_min          0.010
_exptl_absorpt_coefficient_mu    1.884
_shelx_estimated_absorpt_T_min   0.753
_shelx_estimated_absorpt_T_max   0.806
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            34605
_diffrn_reflns_av_unetI/netI     0.0727
_diffrn_reflns_av_R_equivalents  0.1195
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.376
_diffrn_reflns_theta_max         71.822
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measured_fraction_theta_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.979
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.979
_diffrn_reflns_point_group_measured_fraction_full 0.993
_reflns_number_total             5689
_reflns_number_gt                3544
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_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)+(0.1523P)²+4.5846P] 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         5689
_refine_ls_number_parameters     351
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.1537
_refine_ls_R_factor_gt           0.1062
_refine_ls_wR_factor_ref         0.3196
_refine_ls_wR_factor_gt          0.2796
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_restrained_S_all      1.023
_refine_ls_shift/su_max          0.014
_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
C31 C 1.1134(11) 0.5734(4) -0.0207(3) 0.0458(14) Uani 1 1 d . . . . .
S1 S 0.0078(3) 0.64380(11) 0.37140(9) 0.0502(4) Uani 1 1 d . . . . .
N1 N -0.1976(9) 0.3445(4) 0.3501(3) 0.0505(13) Uani 1 1 d . . . . .
H1 H -0.355099 0.369909 0.352656 0.061 Uiso 1 1 calc R U . . .
C1 C -0.430(3) 0.1334(8) 0.6680(6) 0.123(4) Uani 1 1 d . . . . .
H1A H -0.375534 0.072090 0.669248 0.184 Uiso 1 1 calc R U . . .
H1B H -0.595320 0.138956 0.694148 0.184 Uiso 1 1 calc R U . . .
H1C H -0.294476 0.162609 0.690650 0.184 Uiso 1 1 calc R U . . .
O1 O 0.7545(7) 0.3174(3) 0.1575(2) 0.0532(11) Uani 1 1 d . . . . .
C2 C -0.468(2) 0.1740(7) 0.5916(7) 0.102(3) Uani 1 1 d . . . . .
H2A H -0.632256 0.154065 0.573282 0.122 Uiso 1 1 calc R U . . .
H2B H -0.491921 0.237352 0.590837 0.122 Uiso 1 1 calc R U . . .
H2 H 1.191(13) 0.629(4) -0.037(3) 0.051(17) Uiso 1 1 d . . . . .
N2 N 0.6238(11) 0.5684(4) 0.5164(3) 0.0641(16) Uani 1 1 d . U . . .
O2 O 0.2407(7) 0.3576(3) 0.3520(2) 0.0496(10) Uani 1 1 d . . . . .
S2 S 0.4980(3) 0.60871(11) 0.12055(8) 0.0497(4) Uani 1 1 d . . . . .
C3 C -0.256(2) 0.1560(6) 0.5424(5) 0.087(3) Uani 1 1 d . . . . .
H3A H -0.229125 0.092699 0.542778 0.104 Uiso 1 1 calc R U . . .
H3B H -0.091569 0.177426 0.559067 0.104 Uiso 1 1 calc R U . . .
N3 N 0.3176(9) 0.2995(4) 0.1581(3) 0.0513(13) Uani 1 1 d . . . . .
H3 H 0.158877 0.324908 0.155196 0.062 Uiso 1 1 calc R U . . .
C4 C -0.317(2) 0.1993(6) 0.4645(7) 0.099(3) Uani 1 1 d . . . . .
H4A H -0.474169 0.173414 0.447851 0.119 Uiso 1 1 calc R U . . .
H4B H -0.365507 0.261122 0.466561 0.119 Uiso 1 1 calc R U . . .
N4 N 0.9277(9) 0.5747(3) 0.0294(3) 0.0461(12) Uani 1 1 d . . . . .
C6 C -0.022(3) 0.1006(9) 0.3965(8) 0.130(4) Uani 1 1 d . . . . .
H6A H 0.131107 0.104843 0.363840 0.155 Uiso 1 1 calc R U . . .
H6B H 0.035001 0.065103 0.442156 0.155 Uiso 1 1 calc R U . . .
C5 C -0.123(3) 0.1949(6) 0.4118(6) 0.107(3) Uani 1 1 d . . . . .
H5 H 0.033547 0.218478 0.432513 0.128 Uiso 1 1 calc R U . . .
C7 C -0.215(4) 0.0627(12) 0.3663(11) 0.192(9) Uani 1 1 d . . . . .
H7A H -0.384648 0.081383 0.385509 0.289 Uiso 1 1 calc R U . . .
H7B H -0.188117 -0.000239 0.377306 0.289 Uiso 1 1 calc R U . . .
H7C H -0.213791 0.079394 0.314040 0.289 Uiso 1 1 calc R U . . .
C8 C -0.1732(13) 0.2523(4) 0.3419(4) 0.0560(16) Uani 1 1 d . . . . .
H8A H -0.027708 0.242321 0.308472 0.067 Uiso 1 1 calc R U . . .
H8B H -0.336815 0.236291 0.320241 0.067 Uiso 1 1 calc R U . . .
C9 C 0.0124(10) 0.3910(4) 0.3537(3) 0.0456(14) Uani 1 1 d . . . . .
C10 C -0.0399(10) 0.4856(4) 0.3568(3) 0.0428(13) Uani 1 1 d . . . . .
C12 C -0.2316(11) 0.6199(5) 0.3148(3) 0.0511(15) Uani 1 1 d . . . . .
H12 H -0.348005 0.661991 0.288243 0.061 Uiso 1 1 calc R U . . .
C11 C -0.2354(10) 0.5341(4) 0.3124(3) 0.0475(14) Uani 1 1 d . . . . .
H11 H -0.355740 0.508929 0.284022 0.057 Uiso 1 1 calc R U . . .
C13 C 0.1057(10) 0.5361(4) 0.3936(3) 0.0437(13) Uani 1 1 d . . . . .
C14 C 0.3134(10) 0.5157(4) 0.4487(3) 0.0429(13) Uani 1 1 d . . . . .
C15 C 0.4375(9) 0.5823(3) 0.4659(3) 0.0337(11) Uani 1 1 d . U . . .
H15 H 0.394204 0.639069 0.442616 0.040 Uiso 1 1 calc R U . . .
C16 C 0.064(3) 0.1830(8) -0.1577(7) 0.121(4) Uani 1 1 d . . . . .
H16A H -0.107842 0.194450 -0.181327 0.182 Uiso 1 1 calc R U . . .
H16B H 0.125463 0.122821 -0.159772 0.182 Uiso 1 1 calc R U . . .
H16C H 0.189473 0.221705 -0.182376 0.182 Uiso 1 1 calc R U . . .
C17 C 0.041(2) 0.1982(7) -0.0808(8) 0.115(4) Uani 1 1 d . . . . .
H17A H 0.015407 0.261323 -0.080143 0.138 Uiso 1 1 calc R U . . .
H17B H -0.120978 0.172120 -0.061209 0.138 Uiso 1 1 calc R U . . .
C18 C 0.255(2) 0.1659(7) -0.0321(5) 0.099(3) Uani 1 1 d . . . . .
H18A H 0.420276 0.186938 -0.053844 0.119 Uiso 1 1 calc R U . . .
H18B H 0.268133 0.102047 -0.028180 0.119 Uiso 1 1 calc R U . . .
C19 C 0.236(4) 0.1902(7) 0.0414(6) 0.152(6) Uani 1 1 d . . . . .
H19A H 0.233747 0.254148 0.033119 0.182 Uiso 1 1 calc R U . . .
H19B H 0.054701 0.176720 0.055976 0.182 Uiso 1 1 calc R U . . .
C20 C 0.366(4) 0.1706(7) 0.0993(7) 0.165(8) Uani 1 1 d . . . . .
C21 C 0.501(2) 0.0629(13) 0.1173(9) 0.168(7) Uani 1 1 d . . . . .
H21A H 0.578434 0.041939 0.073943 0.202 Uiso 1 1 calc R U . . .
H21B H 0.633659 0.055720 0.156493 0.202 Uiso 1 1 calc R U . . .
C22 C 0.287(4) 0.0266(15) 0.1369(10) 0.222(12) Uani 1 1 d . . . . .
H22A H 0.236017 0.040730 0.184474 0.332 Uiso 1 1 calc R U . . .
H22B H 0.315507 -0.036184 0.138894 0.332 Uiso 1 1 calc R U . . .
H22C H 0.147870 0.047755 0.102029 0.332 Uiso 1 1 calc R U . . .
C23 C 0.3439(13) 0.2067(5) 0.1676(4) 0.0575(17) Uani 1 1 d . . . . .
H23A H 0.189514 0.183801 0.194119 0.069 Uiso 1 1 calc R U . . .
H23B H 0.501639 0.187281 0.197322 0.069 Uiso 1 1 calc R U . . .
C24 C 0.5247(10) 0.3492(4) 0.1533(3) 0.0440(14) Uani 1 1 d . . . . .
C25 C 0.4661(10) 0.4437(4) 0.1454(3) 0.0444(14) Uani 1 1 d . . . . .
C27 C 0.2611(10) 0.4829(5) 0.1860(3) 0.0469(14) Uani 1 1 d . . . . .
H27 H 0.140230 0.450560 0.215479 0.056 Uiso 1 1 calc R U . . .
C28 C 0.2585(11) 0.5696(5) 0.1779(3) 0.0505(15) Uani 1 1 d . . . . .
H28 H 0.137933 0.605110 0.201259 0.061 Uiso 1 1 calc R U . . .
C29 C 0.6054(10) 0.5077(4) 0.1053(3) 0.0439(13) Uani 1 1 d . . . . .
C30 C 0.8131(10) 0.5009(4) 0.0510(3) 0.0417(13) 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
C31 N4 1.334(7) . ?
C31 C30 1.393(9) 2_765 ?
C31 H2 0.99(7) . ?
S1 C12 1.712(6) . ?
S1 C13 1.725(6) . ?
N1 C9 1.338(7) . ?
N1 C8 1.469(9) . ?
N1 H1 0.8800 . ?
C1 C2 1.495(16) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
O1 C24 1.246(6) . ?
C2 C3 1.460(14) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
N2 C15 1.333(7) . ?
N2 C14 1.407(8) 2_666 ?
O2 C9 1.251(7) . ?
S2 C29 1.702(6) . ?
S2 C28 1.711(6) . ?
C3 C4 1.549(14) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
N3 C24 1.346(7) . ?
N3 C23 1.436(9) . ?
N3 H3 0.8800 . ?
C4 C5 1.404(15) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
N4 C30 1.338(8) . ?
C6 C7 1.347(19) . ?
C6 C5 1.596(17) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C5 C8 1.499(13) . ?
C5 H5 1.0000 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 C10 1.496(9) . ?
C10 C13 1.370(8) . ?
C10 C11 1.418(8) . ?
C12 C11 1.350(9) . ?
C12 H12 0.9500 . ?
C11 H11 0.9500 . ?
C13 C14 1.473(8) . ?
C14 C15 1.327(8) . ?
C15 H15 0.9500 . ?
C16 C17 1.496(17) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 C18 1.452(15) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 C19 1.481(15) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 C20 1.268(17) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 C23 1.471(14) . ?
C20 C21 1.77(2) . ?
C21 C22 1.291(19) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 C25 1.477(9) . ?
C25 C29 1.398(8) . ?
C25 C27 1.449(8) . ?
C27 C28 1.343(9) . ?
C27 H27 0.9500 . ?
C28 H28 0.9500 . ?
C29 C30 1.477(8) . ?

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
N4 C31 C30 122.3(6) . 2_765 ?
N4 C31 H2 116(4) . . ?
C30 C31 H2 122(4) 2_765 . ?
C12 S1 C13 91.9(3) . . ?
C9 N1 C8 122.0(5) . . ?
C9 N1 H1 119.0 . . ?
C8 N1 H1 119.0 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C3 C2 C1 115.8(9) . . ?
C3 C2 H2A 108.3 . . ?
C1 C2 H2A 108.3 . . ?
C3 C2 H2B 108.3 . . ?
C1 C2 H2B 108.3 . . ?
H2A C2 H2B 107.4 . . ?
C15 N2 C14 120.4(6) . 2_666 ?
C29 S2 C28 92.4(3) . . ?
C2 C3 C4 111.7(9) . . ?
C2 C3 H3A 109.3 . . ?
C4 C3 H3A 109.3 . . ?
C2 C3 H3B 109.3 . . ?
C4 C3 H3B 109.3 . . ?
H3A C3 H3B 107.9 . . ?
C24 N3 C23 123.0(5) . . ?
C24 N3 H3 118.5 . . ?
C23 N3 H3 118.5 . . ?
C5 C4 C3 118.9(9) . . ?
C5 C4 H4A 107.6 . . ?
C3 C4 H4A 107.6 . . ?
C5 C4 H4B 107.6 . . ?
C3 C4 H4B 107.6 . . ?
H4A C4 H4B 107.0 . . ?
C31 N4 C30 117.6(5) . . ?
C7 C6 C5 109.9(13) . . ?
C7 C6 H6A 109.7 . . ?
C5 C6 H6A 109.7 . . ?
C7 C6 H6B 109.7 . . ?
C5 C6 H6B 109.7 . . ?
H6A C6 H6B 108.2 . . ?
C4 C5 C8 116.0(10) . . ?
C4 C5 C6 116.7(10) . . ?
C8 C5 C6 109.7(9) . . ?
C4 C5 H5 104.3 . . ?
C8 C5 H5 104.3 . . ?
C6 C5 H5 104.3 . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
N1 C8 C5 113.0(7) . . ?
N1 C8 H8A 109.0 . . ?
C5 C8 H8A 109.0 . . ?
N1 C8 H8B 109.0 . . ?
C5 C8 H8B 109.0 . . ?
H8A C8 H8B 107.8 . . ?
O2 C9 N1 121.5(6) . . ?
O2 C9 C10 121.8(5) . . ?
N1 C9 C10 116.6(5) . . ?
C13 C10 C11 112.9(6) . . ?
C13 C10 C9 126.0(5) . . ?
C11 C10 C9 120.7(5) . . ?
C11 C12 S1 112.0(5) . . ?
C11 C12 H12 124.0 . . ?
S1 C12 H12 124.0 . . ?
C12 C11 C10 112.6(6) . . ?
C12 C11 H11 123.7 . . ?
C10 C11 H11 123.7 . . ?
C10 C13 C14 132.9(6) . . ?
C10 C13 S1 110.6(4) . . ?
C14 C13 S1 116.5(4) . . ?
C15 C14 N2 120.5(5) . 2_666 ?
C15 C14 C13 116.2(5) . . ?
N2 C14 C13 123.3(5) 2_666 . ?
C14 C15 N2 119.1(5) . . ?
C14 C15 H15 120.4 . . ?
N2 C15 H15 120.4 . . ?
C17 C16 H16A 109.5 . . ?
C17 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C17 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C18 C17 C16 118.1(11) . . ?
C18 C17 H17A 107.8 . . ?
C16 C17 H17A 107.8 . . ?
C18 C17 H17B 107.8 . . ?
C16 C17 H17B 107.8 . . ?
H17A C17 H17B 107.1 . . ?
C17 C18 C19 116.1(12) . . ?
C17 C18 H18A 108.3 . . ?
C19 C18 H18A 108.3 . . ?
C17 C18 H18B 108.3 . . ?
C19 C18 H18B 108.3 . . ?
H18A C18 H18B 107.4 . . ?
C20 C19 C18 135.2(15) . . ?
C20 C19 H19A 103.4 . . ?
C18 C19 H19A 103.4 . . ?
C20 C19 H19B 103.4 . . ?
C18 C19 H19B 103.4 . . ?
H19A C19 H19B 105.2 . . ?
C19 C20 C23 130.0(14) . . ?
C19 C20 C21 116.7(10) . . ?
C23 C20 C21 108.4(9) . . ?
C22 C21 C20 97.6(16) . . ?
C22 C21 H21A 112.2 . . ?
C20 C21 H21A 112.2 . . ?
C22 C21 H21B 112.2 . . ?
C20 C21 H21B 112.2 . . ?
H21A C21 H21B 109.8 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
N3 C23 C20 113.0(7) . . ?
N3 C23 H23A 109.0 . . ?
C20 C23 H23A 109.0 . . ?
N3 C23 H23B 109.0 . . ?
C20 C23 H23B 109.0 . . ?
H23A C23 H23B 107.8 . . ?
O1 C24 N3 121.8(6) . . ?
O1 C24 C25 121.5(5) . . ?
N3 C24 C25 116.7(5) . . ?
C29 C25 C27 110.0(6) . . ?
C29 C25 C24 127.4(5) . . ?
C27 C25 C24 122.3(5) . . ?
C28 C27 C25 113.4(5) . . ?
C28 C27 H27 123.3 . . ?
C25 C27 H27 123.3 . . ?
C27 C28 S2 112.1(5) . . ?
C27 C28 H28 124.0 . . ?
S2 C28 H28 124.0 . . ?
C25 C29 C30 130.5(6) . . ?
C25 C29 S2 112.0(4) . . ?
C30 C29 S2 117.4(5) . . ?
N4 C30 C31 120.0(5) . 2_765 ?
N4 C30 C29 114.6(5) . . ?
C31 C30 C29 125.4(5) 2_765 . ?

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 C2 C3 C4 178.8(10) . . . . ?
C2 C3 C4 C5 174.3(10) . . . . ?
C30 C31 N4 C30 0.8(9) 2_765 . . . ?
C3 C4 C5 C8 -168.3(9) . . . . ?
C3 C4 C5 C6 60.0(16) . . . . ?
C7 C6 C5 C4 67.4(17) . . . . ?
C7 C6 C5 C8 -67.1(16) . . . . ?
C9 N1 C8 C5 82.4(9) . . . . ?
C4 C5 C8 N1 60.7(12) . . . . ?
C6 C5 C8 N1 -164.5(8) . . . . ?
C8 N1 C9 O2 -1.7(9) . . . . ?
C8 N1 C9 C10 175.8(5) . . . . ?
O2 C9 C10 C13 -36.7(9) . . . . ?
N1 C9 C10 C13 145.9(6) . . . . ?
O2 C9 C10 C11 135.2(6) . . . . ?
N1 C9 C10 C11 -42.2(8) . . . . ?
C13 S1 C12 C11 -0.6(5) . . . . ?
S1 C12 C11 C10 -0.4(7) . . . . ?
C13 C10 C11 C12 1.4(7) . . . . ?
C9 C10 C11 C12 -171.5(5) . . . . ?
C11 C10 C13 C14 175.2(6) . . . . ?
C9 C10 C13 C14 -12.4(10) . . . . ?
C11 C10 C13 S1 -1.8(6) . . . . ?
C9 C10 C13 S1 170.6(4) . . . . ?
C12 S1 C13 C10 1.4(4) . . . . ?
C12 S1 C13 C14 -176.2(4) . . . . ?
C10 C13 C14 C15 171.2(6) . . . . ?
S1 C13 C14 C15 -12.0(7) . . . . ?
C10 C13 C14 N2 -10.7(10) . . . 2_666 ?
S1 C13 C14 N2 166.2(5) . . . 2_666 ?
N2 C14 C15 N2 0.4(9) 2_666 . . . ?
C13 C14 C15 N2 178.6(5) . . . . ?
C14 N2 C15 C14 -0.4(9) 2_666 . . . ?
C16 C17 C18 C19 173.9(12) . . . . ?
C17 C18 C19 C20 173.6(19) . . . . ?
C18 C19 C20 C23 172.4(16) . . . . ?
C18 C19 C20 C21 -35(3) . . . . ?
C19 C20 C21 C22 -76(2) . . . . ?
C23 C20 C21 C22 82.1(17) . . . . ?
C24 N3 C23 C20 -87.9(11) . . . . ?
C19 C20 C23 N3 -45(2) . . . . ?
C21 C20 C23 N3 161.3(9) . . . . ?
C23 N3 C24 O1 -0.6(9) . . . . ?
C23 N3 C24 C25 -178.5(5) . . . . ?
O1 C24 C25 C29 37.5(9) . . . . ?
N3 C24 C25 C29 -144.6(6) . . . . ?
O1 C24 C25 C27 -136.2(6) . . . . ?
N3 C24 C25 C27 41.7(8) . . . . ?
C29 C25 C27 C28 -2.2(7) . . . . ?
C24 C25 C27 C28 172.4(5) . . . . ?
C25 C27 C28 S2 0.8(6) . . . . ?
C29 S2 C28 C27 0.7(5) . . . . ?
C27 C25 C29 C30 -173.7(5) . . . . ?
C24 C25 C29 C30 12.0(10) . . . . ?
C27 C25 C29 S2 2.7(6) . . . . ?
C24 C25 C29 S2 -171.6(5) . . . . ?
C28 S2 C29 C25 -2.0(5) . . . . ?
C28 S2 C29 C30 174.9(4) . . . . ?
C31 N4 C30 C31 -0.8(9) . . . 2_765 ?
C31 N4 C30 C29 -178.7(5) . . . . ?
C25 C29 C30 N4 -172.0(6) . . . . ?
S2 C29 C30 N4 11.8(6) . . . . ?
C25 C29 C30 C31 10.3(9) . . . 2_765 ?
S2 C29 C30 C31 -165.9(5) . . . 2_765 ?

_refine_diff_density_max         0.934
_refine_diff_density_min         -0.628
_refine_diff_density_rms         0.097

