# Electronic Supplementary Material (ESI) for Chemical Communications.
# 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. 
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data_mo_zjb_dj_cat_220k_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2261514'
loop_
_audit_author_name
_audit_author_address
'jiang dai'
;Sichuan University
China
;
_audit_update_record             
;
2023-05-09 deposited with the CCDC.	2023-09-28 downloaded from the CCDC.
;
_audit_creation_date             2022-10-21
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C31 H34 N4 O S, C H Cl3'
_chemical_formula_sum            'C32 H35 Cl3 N4 O S'
_chemical_formula_weight         630.05
_chemical_absolute_configuration ad
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'

_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           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   10.4638(10)
_cell_length_b                   13.6095(10)
_cell_length_c                   11.5026(10)
_cell_angle_alpha                90
_cell_angle_beta                 102.123(4)
_cell_angle_gamma                90
_cell_volume                     1601.5(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    5977
_cell_measurement_temperature    290(2)
_cell_measurement_theta_max      25.543
_cell_measurement_theta_min      2.393
_shelx_estimated_absorpt_T_max   0.963
_shelx_estimated_absorpt_T_min   0.914
_exptl_absorpt_coefficient_mu    0.383
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5975
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1227 before and 0.0644 after correction.
The Ratio of minimum to maximum transmission is 0.8014.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.307
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             660
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0530
_diffrn_reflns_av_unetI/netI     0.0659
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            18095
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.537
_diffrn_reflns_theta_min         1.991
_diffrn_ambient_temperature      290.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.41
_diffrn_source_power             0.0705
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.911
_reflns_Friedel_fraction_full    0.998
_reflns_Friedel_fraction_max     0.990
_reflns_number_gt                5234
_reflns_number_total             7340
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.395
_refine_diff_density_min         -0.357
_refine_diff_density_rms         0.046
_refine_ls_abs_structure_details 
;
 Flack x determined using 1821 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.07(4)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     373
_refine_ls_number_reflns         7340
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0842
_refine_ls_R_factor_gt           0.0529
_refine_ls_restrained_S_all      1.000
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0563P)²+0.3850P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1186
_refine_ls_wR_factor_ref         0.1383
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C3(H3A), C4(H4A), C33(H33)
2.b Secondary CH2 refined with riding coordinates:
 C27(H27A,H27B), C28(H28A,H28B), C29(H29A,H29B), C30(H30A,H30B)
2.c Aromatic/amide H refined with riding coordinates:
 N1(H1), N4(H4), N3(H3), C12(H12), C13(H13), C14(H14), C17(H17), C18(H18),
 C21(H21), C22(H22), C23(H23), C24(H24), C25(H25), C26(H26), C32(H32)
2.d Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C11(H11A,H11B,H11C), C31(H31A,H31B,H31C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 0.86718(11) 0.36445(8) 0.46886(9) 0.0442(3) Uani 1 1 d . . . . .
Cl2 Cl 0.7574(3) 0.86571(19) 0.2233(2) 0.1366(9) Uani 1 1 d . . . . .
Cl3 Cl 0.8482(3) 0.67661(16) 0.3070(2) 0.1299(9) Uani 1 1 d . . . . .
Cl4 Cl 0.9481(2) 0.7679(2) 0.1211(2) 0.1182(8) Uani 1 1 d . . . . .
O1 O 0.4854(3) 0.1356(2) 0.5722(3) 0.0558(9) Uani 1 1 d . . . . .
N1 N 0.7639(4) 0.5322(3) 0.5267(3) 0.0433(9) Uani 1 1 d . . . . .
H1 H 0.7068 0.5781 0.5079 0.052 Uiso 1 1 calc R U . . .
N4 N 0.6563(3) 0.4612(3) 0.3568(3) 0.0369(8) Uani 1 1 d . . . . .
H4 H 0.5960 0.5041 0.3569 0.044 Uiso 1 1 calc R U . . .
N3 N 0.5655(3) 0.2507(3) 0.4638(3) 0.0420(8) Uani 1 1 d . . . . .
H3 H 0.6360 0.2718 0.4451 0.050 Uiso 1 1 calc R U . . .
C1 C 0.7234(7) 0.3999(5) 0.7694(7) 0.086(2) Uani 1 1 d . . . . .
H1A H 0.6542 0.3629 0.7917 0.129 Uiso 1 1 calc R U . . .
H1B H 0.8025 0.3910 0.8281 0.129 Uiso 1 1 calc R U . . .
H1C H 0.7362 0.3775 0.6936 0.129 Uiso 1 1 calc R U . . .
N2 N 0.6887(5) 0.5033(4) 0.7616(4) 0.0684(13) Uani 1 1 d . . . . .
C3 C 0.7886(5) 0.5701(4) 0.7388(4) 0.0528(12) Uani 1 1 d . . . . .
H3A H 0.7460 0.6336 0.7173 0.063 Uiso 1 1 calc R U . . .
C4 C 0.8586(5) 0.5426(3) 0.6400(4) 0.0433(10) Uani 1 1 d . . . . .
H4A H 0.9014 0.4789 0.6598 0.052 Uiso 1 1 calc R U . . .
C5 C 0.7586(4) 0.4584(3) 0.4511(4) 0.0351(9) Uani 1 1 d . . . . .
C6 C 0.6432(4) 0.3966(3) 0.2570(4) 0.0353(9) Uani 1 1 d . . . . .
C7 C 0.5391(4) 0.3346(3) 0.2288(3) 0.0333(9) Uani 1 1 d . . . . .
C8 C 0.4326(4) 0.3382(3) 0.2979(3) 0.0331(8) Uani 1 1 d . . . . .
C9 C 0.4477(4) 0.2989(3) 0.4107(4) 0.0360(9) Uani 1 1 d . . . . .
C10 C 0.5776(5) 0.1743(3) 0.5414(4) 0.0471(11) Uani 1 1 d . . . . .
C11 C 0.7148(6) 0.1399(5) 0.5874(7) 0.0782(19) Uani 1 1 d . . . . .
H11A H 0.7260 0.1230 0.6699 0.117 Uiso 1 1 calc R U . . .
H11B H 0.7748 0.1914 0.5784 0.117 Uiso 1 1 calc R U . . .
H11C H 0.7316 0.0832 0.5432 0.117 Uiso 1 1 calc R U . . .
C12 C 0.0785(5) 0.4859(4) 0.1516(5) 0.0561(13) Uani 1 1 d . . . . .
H12 H 0.0011 0.5185 0.1193 0.067 Uiso 1 1 calc R U . . .
C13 C 0.1777(5) 0.4793(4) 0.0878(4) 0.0549(12) Uani 1 1 d . . . . .
H13 H 0.1656 0.5076 0.0127 0.066 Uiso 1 1 calc R U . . .
C14 C 0.2918(5) 0.4320(3) 0.1334(4) 0.0453(10) Uani 1 1 d . . . . .
H14 H 0.3565 0.4285 0.0890 0.054 Uiso 1 1 calc R U . . .
C15 C 0.3137(4) 0.3879(3) 0.2477(3) 0.0332(8) Uani 1 1 d . . . . .
C16 C 0.2137(4) 0.3950(3) 0.3120(4) 0.0375(9) Uani 1 1 d . . . . .
C17 C 0.2352(4) 0.3566(4) 0.4287(4) 0.0431(9) Uani 1 1 d . . . . .
H17 H 0.1711 0.3638 0.4732 0.052 Uiso 1 1 calc R U . . .
C18 C 0.3479(4) 0.3094(3) 0.4765(4) 0.0429(10) Uani 1 1 d . . . . .
H18 H 0.3600 0.2836 0.5529 0.051 Uiso 1 1 calc R U . . .
C19 C 0.5296(4) 0.2711(3) 0.1280(4) 0.0395(9) Uani 1 1 d . . . . .
C20 C 0.6303(4) 0.2722(3) 0.0622(4) 0.0434(10) Uani 1 1 d . . . . .
C21 C 0.6224(6) 0.2068(4) -0.0337(5) 0.0618(14) Uani 1 1 d . . . . .
H21 H 0.6887 0.2059 -0.0763 0.074 Uiso 1 1 calc R U . . .
C22 C 0.5199(7) 0.1453(5) -0.0647(6) 0.0759(18) Uani 1 1 d . . . . .
H22 H 0.5152 0.1041 -0.1300 0.091 Uiso 1 1 calc R U . . .
C23 C 0.4209(7) 0.1424(5) -0.0006(6) 0.0770(18) Uani 1 1 d . . . . .
H23 H 0.3523 0.0981 -0.0214 0.092 Uiso 1 1 calc R U . . .
C24 C 0.4250(5) 0.2049(4) 0.0928(5) 0.0585(13) Uani 1 1 d . . . . .
H24 H 0.3575 0.2038 0.1341 0.070 Uiso 1 1 calc R U . . .
C25 C 0.7331(4) 0.3398(4) 0.0939(4) 0.0472(11) Uani 1 1 d . . . . .
H25 H 0.7974 0.3428 0.0492 0.057 Uiso 1 1 calc R U . . .
C26 C 0.7405(4) 0.4009(3) 0.1882(4) 0.0432(10) Uani 1 1 d . . . . .
H26 H 0.8092 0.4454 0.2077 0.052 Uiso 1 1 calc R U . . .
C27 C 0.8919(6) 0.5860(5) 0.8551(4) 0.0686(16) Uani 1 1 d . . . . .
H27A H 0.8483 0.6075 0.9172 0.082 Uiso 1 1 calc R U . . .
H27B H 0.9348 0.5240 0.8798 0.082 Uiso 1 1 calc R U . . .
C28 C 0.9930(6) 0.6607(5) 0.8408(5) 0.0755(18) Uani 1 1 d . . . . .
H28A H 0.9512 0.7241 0.8225 0.091 Uiso 1 1 calc R U . . .
H28B H 1.0566 0.6669 0.9150 0.091 Uiso 1 1 calc R U . . .
C29 C 1.0616(6) 0.6327(5) 0.7439(5) 0.0703(16) Uani 1 1 d . . . . .
H29A H 1.1109 0.5727 0.7657 0.084 Uiso 1 1 calc R U . . .
H29B H 1.1224 0.6841 0.7338 0.084 Uiso 1 1 calc R U . . .
C30 C 0.9627(5) 0.6171(4) 0.6273(5) 0.0569(13) Uani 1 1 d . . . . .
H30A H 0.9212 0.6793 0.6011 0.068 Uiso 1 1 calc R U . . .
H30B H 1.0083 0.5947 0.5669 0.068 Uiso 1 1 calc R U . . .
C31 C 0.5606(7) 0.5171(6) 0.6950(7) 0.090(2) Uani 1 1 d . . . . .
H31A H 0.5519 0.4859 0.6189 0.136 Uiso 1 1 calc R U . . .
H31B H 0.5433 0.5861 0.6839 0.136 Uiso 1 1 calc R U . . .
H31C H 0.4993 0.4887 0.7368 0.136 Uiso 1 1 calc R U . . .
C32 C 0.0957(4) 0.4444(4) 0.2614(4) 0.0486(11) Uani 1 1 d . . . . .
H32 H 0.0294 0.4484 0.3038 0.058 Uiso 1 1 calc R U . . .
C33 C 0.8911(9) 0.7864(6) 0.2492(7) 0.100(2) Uani 1 1 d . . . . .
H33 H 0.9611 0.8168 0.3084 0.119 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 C5 1.694(4) . ?
Cl2 C33 1.742(9) . ?
Cl3 C33 1.732(8) . ?
Cl4 C33 1.721(8) . ?
O1 C10 1.216(6) . ?
N1 H1 0.8600 . ?
N1 C4 1.469(5) . ?
N1 C5 1.321(5) . ?
N4 H4 0.8600 . ?
N4 C5 1.356(5) . ?
N4 C6 1.430(5) . ?
N3 H3 0.8600 . ?
N3 C9 1.417(5) . ?
N3 C10 1.359(6) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C1 N2 1.451(8) . ?
N2 C3 1.449(7) . ?
N2 C31 1.410(8) . ?
C3 H3A 0.9800 . ?
C3 C4 1.523(7) . ?
C3 C27 1.549(7) . ?
C4 H4A 0.9800 . ?
C4 C30 1.518(7) . ?
C6 C7 1.361(5) . ?
C6 C26 1.416(6) . ?
C7 C8 1.499(5) . ?
C7 C19 1.433(6) . ?
C8 C9 1.381(5) . ?
C8 C15 1.428(5) . ?
C9 C18 1.420(6) . ?
C10 C11 1.497(7) . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 H12 0.9300 . ?
C12 C13 1.394(7) . ?
C12 C32 1.361(7) . ?
C13 H13 0.9300 . ?
C13 C14 1.361(6) . ?
C14 H14 0.9300 . ?
C14 C15 1.419(6) . ?
C15 C16 1.405(6) . ?
C16 C17 1.415(6) . ?
C16 C32 1.419(6) . ?
C17 H17 0.9300 . ?
C17 C18 1.354(6) . ?
C18 H18 0.9300 . ?
C19 C20 1.420(6) . ?
C19 C24 1.410(6) . ?
C20 C21 1.407(7) . ?
C20 C25 1.404(7) . ?
C21 H21 0.9300 . ?
C21 C22 1.348(8) . ?
C22 H22 0.9300 . ?
C22 C23 1.392(8) . ?
C23 H23 0.9300 . ?
C23 C24 1.364(7) . ?
C24 H24 0.9300 . ?
C25 H25 0.9300 . ?
C25 C26 1.356(6) . ?
C26 H26 0.9300 . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C27 C28 1.501(9) . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C28 C29 1.496(9) . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C29 C30 1.527(7) . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C32 H32 0.9300 . ?
C33 H33 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
C4 N1 H1 117.1 . . ?
C5 N1 H1 117.1 . . ?
C5 N1 C4 125.7(4) . . ?
C5 N4 H4 118.2 . . ?
C5 N4 C6 123.5(4) . . ?
C6 N4 H4 118.2 . . ?
C9 N3 H3 116.9 . . ?
C10 N3 H3 116.9 . . ?
C10 N3 C9 126.2(4) . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
N2 C1 H1A 109.5 . . ?
N2 C1 H1B 109.5 . . ?
N2 C1 H1C 109.5 . . ?
C3 N2 C1 116.0(5) . . ?
C31 N2 C1 111.0(6) . . ?
C31 N2 C3 117.2(5) . . ?
N2 C3 H3A 107.0 . . ?
N2 C3 C4 117.3(4) . . ?
N2 C3 C27 109.3(5) . . ?
C4 C3 H3A 107.0 . . ?
C4 C3 C27 108.7(4) . . ?
C27 C3 H3A 107.0 . . ?
N1 C4 C3 110.2(4) . . ?
N1 C4 H4A 108.1 . . ?
N1 C4 C30 110.1(4) . . ?
C3 C4 H4A 108.1 . . ?
C30 C4 C3 112.0(4) . . ?
C30 C4 H4A 108.1 . . ?
N1 C5 S1 124.0(3) . . ?
N1 C5 N4 115.0(4) . . ?
N4 C5 S1 120.9(3) . . ?
C7 C6 N4 120.6(3) . . ?
C7 C6 C26 121.8(4) . . ?
C26 C6 N4 117.6(4) . . ?
C6 C7 C8 120.0(3) . . ?
C6 C7 C19 118.8(4) . . ?
C19 C7 C8 121.0(4) . . ?
C9 C8 C7 122.3(4) . . ?
C9 C8 C15 118.7(4) . . ?
C15 C8 C7 118.9(3) . . ?
N3 C9 C18 119.2(4) . . ?
C8 C9 N3 120.1(4) . . ?
C8 C9 C18 120.7(4) . . ?
O1 C10 N3 123.6(4) . . ?
O1 C10 C11 121.5(4) . . ?
N3 C10 C11 115.0(4) . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C13 C12 H12 120.2 . . ?
C32 C12 H12 120.2 . . ?
C32 C12 C13 119.6(5) . . ?
C12 C13 H13 119.4 . . ?
C14 C13 C12 121.2(5) . . ?
C14 C13 H13 119.4 . . ?
C13 C14 H14 119.5 . . ?
C13 C14 C15 120.9(4) . . ?
C15 C14 H14 119.5 . . ?
C14 C15 C8 122.1(4) . . ?
C16 C15 C8 120.1(3) . . ?
C16 C15 C14 117.7(4) . . ?
C15 C16 C17 119.1(4) . . ?
C15 C16 C32 119.8(4) . . ?
C17 C16 C32 121.0(4) . . ?
C16 C17 H17 119.6 . . ?
C18 C17 C16 120.8(4) . . ?
C18 C17 H17 119.6 . . ?
C9 C18 H18 119.8 . . ?
C17 C18 C9 120.4(4) . . ?
C17 C18 H18 119.8 . . ?
C20 C19 C7 119.4(4) . . ?
C24 C19 C7 122.4(4) . . ?
C24 C19 C20 118.2(4) . . ?
C21 C20 C19 118.9(5) . . ?
C25 C20 C19 118.8(4) . . ?
C25 C20 C21 122.3(4) . . ?
C20 C21 H21 119.6 . . ?
C22 C21 C20 120.9(5) . . ?
C22 C21 H21 119.6 . . ?
C21 C22 H22 119.5 . . ?
C21 C22 C23 121.1(5) . . ?
C23 C22 H22 119.5 . . ?
C22 C23 H23 120.1 . . ?
C24 C23 C22 119.8(5) . . ?
C24 C23 H23 120.1 . . ?
C19 C24 H24 119.4 . . ?
C23 C24 C19 121.2(5) . . ?
C23 C24 H24 119.4 . . ?
C20 C25 H25 119.3 . . ?
C26 C25 C20 121.4(4) . . ?
C26 C25 H25 119.3 . . ?
C6 C26 H26 120.2 . . ?
C25 C26 C6 119.6(4) . . ?
C25 C26 H26 120.2 . . ?
C3 C27 H27A 109.1 . . ?
C3 C27 H27B 109.1 . . ?
H27A C27 H27B 107.9 . . ?
C28 C27 C3 112.3(5) . . ?
C28 C27 H27A 109.1 . . ?
C28 C27 H27B 109.1 . . ?
C27 C28 H28A 109.3 . . ?
C27 C28 H28B 109.3 . . ?
H28A C28 H28B 108.0 . . ?
C29 C28 C27 111.6(5) . . ?
C29 C28 H28A 109.3 . . ?
C29 C28 H28B 109.3 . . ?
C28 C29 H29A 109.6 . . ?
C28 C29 H29B 109.6 . . ?
C28 C29 C30 110.3(5) . . ?
H29A C29 H29B 108.1 . . ?
C30 C29 H29A 109.6 . . ?
C30 C29 H29B 109.6 . . ?
C4 C30 C29 112.1(5) . . ?
C4 C30 H30A 109.2 . . ?
C4 C30 H30B 109.2 . . ?
C29 C30 H30A 109.2 . . ?
C29 C30 H30B 109.2 . . ?
H30A C30 H30B 107.9 . . ?
N2 C31 H31A 109.5 . . ?
N2 C31 H31B 109.5 . . ?
N2 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C12 C32 C16 120.7(4) . . ?
C12 C32 H32 119.6 . . ?
C16 C32 H32 119.6 . . ?
Cl2 C33 H33 108.3 . . ?
Cl3 C33 Cl2 109.7(5) . . ?
Cl3 C33 H33 108.3 . . ?
Cl4 C33 Cl2 110.8(4) . . ?
Cl4 C33 Cl3 111.5(5) . . ?
Cl4 C33 H33 108.3 . . ?

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
N1 C4 C30 C29 178.4(4) . . . . ?
N4 C6 C7 C8 3.8(6) . . . . ?
N4 C6 C7 C19 179.9(4) . . . . ?
N4 C6 C26 C25 179.0(4) . . . . ?
N3 C9 C18 C17 178.9(4) . . . . ?
C1 N2 C3 C4 46.8(7) . . . . ?
C1 N2 C3 C27 -77.5(6) . . . . ?
N2 C3 C4 N1 58.5(5) . . . . ?
N2 C3 C4 C30 -178.6(4) . . . . ?
N2 C3 C27 C28 -175.4(5) . . . . ?
C3 C4 C30 C29 55.4(6) . . . . ?
C3 C27 C28 C29 -57.5(6) . . . . ?
C4 N1 C5 S1 -3.4(6) . . . . ?
C4 N1 C5 N4 175.2(4) . . . . ?
C4 C3 C27 C28 55.3(6) . . . . ?
C5 N1 C4 C3 -132.6(5) . . . . ?
C5 N1 C4 C30 103.3(5) . . . . ?
C5 N4 C6 C7 119.2(4) . . . . ?
C5 N4 C6 C26 -61.9(5) . . . . ?
C6 N4 C5 S1 -10.6(5) . . . . ?
C6 N4 C5 N1 170.8(4) . . . . ?
C6 C7 C8 C9 -75.8(5) . . . . ?
C6 C7 C8 C15 101.2(4) . . . . ?
C6 C7 C19 C20 1.8(6) . . . . ?
C6 C7 C19 C24 -180.0(4) . . . . ?
C7 C6 C26 C25 -2.2(6) . . . . ?
C7 C8 C9 N3 -1.9(6) . . . . ?
C7 C8 C9 C18 175.8(4) . . . . ?
C7 C8 C15 C14 1.6(5) . . . . ?
C7 C8 C15 C16 -178.0(3) . . . . ?
C7 C19 C20 C21 177.5(4) . . . . ?
C7 C19 C20 C25 -3.6(6) . . . . ?
C7 C19 C24 C23 -177.3(5) . . . . ?
C8 C7 C19 C20 177.8(4) . . . . ?
C8 C7 C19 C24 -3.9(6) . . . . ?
C8 C9 C18 C17 1.2(6) . . . . ?
C8 C15 C16 C17 3.0(6) . . . . ?
C8 C15 C16 C32 -179.9(4) . . . . ?
C9 N3 C10 O1 2.4(8) . . . . ?
C9 N3 C10 C11 -177.8(5) . . . . ?
C9 C8 C15 C14 178.6(4) . . . . ?
C9 C8 C15 C16 -1.0(5) . . . . ?
C10 N3 C9 C8 -148.2(4) . . . . ?
C10 N3 C9 C18 34.1(6) . . . . ?
C12 C13 C14 C15 -0.1(8) . . . . ?
C13 C12 C32 C16 0.4(8) . . . . ?
C13 C14 C15 C8 -179.8(4) . . . . ?
C13 C14 C15 C16 -0.2(6) . . . . ?
C14 C15 C16 C17 -176.6(4) . . . . ?
C14 C15 C16 C32 0.5(6) . . . . ?
C15 C8 C9 N3 -178.8(3) . . . . ?
C15 C8 C9 C18 -1.1(6) . . . . ?
C15 C16 C17 C18 -3.0(6) . . . . ?
C15 C16 C32 C12 -0.6(7) . . . . ?
C16 C17 C18 C9 1.0(7) . . . . ?
C17 C16 C32 C12 176.4(5) . . . . ?
C19 C7 C8 C9 108.2(5) . . . . ?
C19 C7 C8 C15 -74.8(5) . . . . ?
C19 C20 C21 C22 1.4(8) . . . . ?
C19 C20 C25 C26 2.6(7) . . . . ?
C20 C19 C24 C23 1.0(8) . . . . ?
C20 C21 C22 C23 -2.0(10) . . . . ?
C20 C25 C26 C6 0.2(7) . . . . ?
C21 C20 C25 C26 -178.5(5) . . . . ?
C21 C22 C23 C24 2.1(11) . . . . ?
C22 C23 C24 C19 -1.6(10) . . . . ?
C24 C19 C20 C21 -0.8(7) . . . . ?
C24 C19 C20 C25 178.1(4) . . . . ?
C25 C20 C21 C22 -177.5(5) . . . . ?
C26 C6 C7 C8 -175.0(4) . . . . ?
C26 C6 C7 C19 1.1(6) . . . . ?
C27 C3 C4 N1 -176.9(4) . . . . ?
C27 C3 C4 C30 -54.0(5) . . . . ?
C27 C28 C29 C30 55.9(7) . . . . ?
C28 C29 C30 C4 -55.0(7) . . . . ?
C31 N2 C3 C4 -87.7(6) . . . . ?
C31 N2 C3 C27 148.0(6) . . . . ?
C32 C12 C13 C14 -0.1(8) . . . . ?
C32 C16 C17 C18 179.9(4) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
