# Supplementary Information (SI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 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_3e
_database_code_depnum_ccdc_archive 'CCDC 2427290'
loop_
_audit_author_name
_audit_author_address
'Ying-Chun Chen'
;Sichuan University
China
;
_audit_update_record             
;
2025-02-27 deposited with the CCDC.	2025-03-27 downloaded from the CCDC.
;
_audit_creation_date             2022-05-12
_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         'C16 H17 Br N2 O2'
_chemical_formula_sum            'C16 H17 Br N2 O2'
_chemical_formula_weight         349.22
_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'
Br Br -0.2901 2.4595 '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'

_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      triclinic
_space_group_IT_number           1
_space_group_name_H-M_alt        'P 1'
_space_group_name_Hall           'P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'

_cell_length_a                   5.6253(3)
_cell_length_b                   6.9311(5)
_cell_length_c                   10.2824(7)
_cell_angle_alpha                84.979(3)
_cell_angle_beta                 81.399(2)
_cell_angle_gamma                80.650(2)
_cell_volume                     390.31(4)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    6437
_cell_measurement_temperature    220.0
_cell_measurement_theta_max      27.256
_cell_measurement_theta_min      2.985
_shelx_estimated_absorpt_T_max   0.817
_shelx_estimated_absorpt_T_min   0.486
_exptl_absorpt_coefficient_mu    2.639
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5838
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1174 before and 0.0773 after correction.
The Ratio of minimum to maximum transmission is 0.7830.
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    1.486
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             178
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.08
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0390
_diffrn_reflns_av_unetI/netI     0.0568
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            11374
_diffrn_reflns_point_group_measured_fraction_full 0.984
_diffrn_reflns_point_group_measured_fraction_max 0.980
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.555
_diffrn_reflns_theta_min         2.985
_diffrn_ambient_temperature      220.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.994
_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           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.971
_reflns_Friedel_fraction_full    0.971
_reflns_Friedel_fraction_max     0.965
_reflns_number_gt                3328
_reflns_number_total             3541
_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    'SHELXS  (Sheldrick, 2008)'
_refine_diff_density_max         0.165
_refine_diff_density_min         -0.272
_refine_diff_density_rms         0.044
_refine_ls_abs_structure_details 
;
 Flack x determined using 1479 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.019(5)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.865
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     191
_refine_ls_number_reflns         3541
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0275
_refine_ls_R_factor_gt           0.0243
_refine_ls_restrained_S_all      0.865
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     'w=1/[σ²(Fo²)] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0493
_refine_ls_wR_factor_ref         0.0509
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C8(H8)
2.b Secondary CH2 refined with riding coordinates:
 C10(H10A,H10B), C20(H20A,H20B)
2.c Aromatic/amide H refined with riding coordinates:
 C1(H1), C6(H6), C11(H11), C13(H13), C14(H14), C15(H15), C16(H16), C18(H18),
 C19(H19)
2.d Idealised Me refined as rotating group:
 C21(H21A,H21B,H21C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_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
Br1 Br -0.49994(3) -0.91472(3) -0.63397(3) 0.04659(11) Uani 1 1 d . . . . .
C1 C -0.3331(8) -1.0122(6) -1.2939(4) 0.0333(9) Uani 1 1 d . . . . .
H1 H -0.2326 -0.9148 -1.3010 0.040 Uiso 1 1 calc R U . . .
N2 N -0.6645(6) -0.8387(4) -1.0022(3) 0.0291(7) Uani 1 1 d . . . . .
C3 C -0.6214(5) -0.8932(4) -0.7960(3) 0.0319(6) Uani 1 1 d . . . . .
O4 O -1.1799(4) -0.4873(3) -1.0619(2) 0.0396(5) Uani 1 1 d . . . . .
N5 N -0.8679(4) -0.9088(4) -0.9445(3) 0.0411(6) Uani 1 1 d . . . . .
C6 C -0.5416(5) -0.9779(4) -1.2167(3) 0.0336(6) Uani 1 1 d . . . . .
H6 H -0.6441 -1.0743 -1.2055 0.040 Uiso 1 1 calc R U . . .
C7 C -0.9462(5) -0.5000(4) -1.1137(3) 0.0353(6) Uani 1 1 d . . . . .
C8 C -0.6260(5) -0.7938(4) -1.1452(3) 0.0314(6) Uani 1 1 d . . . . .
H8 H -0.4982 -0.7087 -1.1656 0.038 Uiso 1 1 calc R U . . .
C9 C -0.2374(5) -1.1848(4) -1.3705(3) 0.0330(6) Uani 1 1 d . . . . .
C10 C -0.8613(5) -0.6813(4) -1.1883(3) 0.0359(6) Uani 1 1 d . . . . .
H10A H -0.8340 -0.6445 -1.2829 0.043 Uiso 1 1 calc R U . . .
H10B H -0.9876 -0.7660 -1.1728 0.043 Uiso 1 1 calc R U . . .
C11 C -0.5105(5) -0.8297(4) -0.9158(3) 0.0318(6) Uani 1 1 d . . . . .
H11 H -0.3573 -0.7880 -0.9340 0.038 Uiso 1 1 calc R U . . .
O12 O -0.8174(4) -0.3828(3) -1.1022(3) 0.0549(6) Uani 1 1 d . . . . .
C13 C -0.8408(5) -0.9418(5) -0.8186(3) 0.0409(7) Uani 1 1 d . . . . .
H13 H -0.9548 -0.9915 -0.7532 0.049 Uiso 1 1 calc R U . . .
C14 C -0.3698(6) -1.3382(5) -1.3718(3) 0.0398(7) Uani 1 1 d . . . . .
H14 H -0.5220 -1.3362 -1.3193 0.048 Uiso 1 1 calc R U . . .
C15 C -0.0552(7) -1.5000(5) -1.5257(4) 0.0510(9) Uani 1 1 d . . . . .
H15 H 0.0057 -1.6059 -1.5785 0.061 Uiso 1 1 calc R U . . .
C16 C 0.0794(6) -1.3518(6) -1.5245(4) 0.0549(9) Uani 1 1 d . . . . .
H16 H 0.2330 -1.3568 -1.5759 0.066 Uiso 1 1 calc R U . . .
C18 C -0.0115(6) -1.1953(5) -1.4476(3) 0.0447(8) Uani 1 1 d . . . . .
H18 H 0.0815 -1.0942 -1.4474 0.054 Uiso 1 1 calc R U . . .
C19 C -0.2780(7) -1.4934(5) -1.4501(4) 0.0478(8) Uani 1 1 d . . . . .
H19 H -0.3695 -1.5951 -1.4514 0.057 Uiso 1 1 calc R U . . .
C20 C -1.2755(6) -0.3252(5) -0.9774(4) 0.0479(8) Uani 1 1 d . . . . .
H20A H -1.4517 -0.2920 -0.9767 0.057 Uiso 1 1 calc R U . . .
H20B H -1.2010 -0.2094 -1.0118 0.057 Uiso 1 1 calc R U . . .
C21 C -1.2200(10) -0.3837(6) -0.8406(4) 0.0673(11) Uani 1 1 d . . . . .
H21A H -1.0454 -0.4169 -0.8419 0.101 Uiso 1 1 calc R U . . .
H21B H -1.2972 -0.4965 -0.8063 0.101 Uiso 1 1 calc R U . . .
H21C H -1.2812 -0.2757 -0.7848 0.101 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
Br1 C3 1.878(3) . ?
C1 H1 0.9400 . ?
C1 C6 1.314(5) . ?
C1 C9 1.473(5) . ?
N2 N5 1.351(4) . ?
N2 C8 1.467(5) . ?
N2 C11 1.342(4) . ?
C3 C11 1.366(4) . ?
C3 C13 1.387(4) . ?
O4 C7 1.335(4) . ?
O4 C20 1.463(4) . ?
N5 C13 1.322(4) . ?
C6 H6 0.9400 . ?
C6 C8 1.502(4) . ?
C7 C10 1.503(4) . ?
C7 O12 1.197(4) . ?
C8 H8 0.9900 . ?
C8 C10 1.528(4) . ?
C9 C14 1.396(5) . ?
C9 C18 1.388(4) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C11 H11 0.9400 . ?
C13 H13 0.9400 . ?
C14 H14 0.9400 . ?
C14 C19 1.385(5) . ?
C15 H15 0.9400 . ?
C15 C16 1.373(6) . ?
C15 C19 1.369(5) . ?
C16 H16 0.9400 . ?
C16 C18 1.383(5) . ?
C18 H18 0.9400 . ?
C19 H19 0.9400 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 C21 1.493(5) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C21 H21C 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
C6 C1 H1 116.0 . . ?
C6 C1 C9 127.9(4) . . ?
C9 C1 H1 116.0 . . ?
N5 N2 C8 120.2(3) . . ?
C11 N2 N5 112.1(3) . . ?
C11 N2 C8 127.5(3) . . ?
C11 C3 Br1 127.1(2) . . ?
C11 C3 C13 106.0(3) . . ?
C13 C3 Br1 126.9(2) . . ?
C7 O4 C20 116.3(2) . . ?
C13 N5 N2 105.0(3) . . ?
C1 C6 H6 118.1 . . ?
C1 C6 C8 123.9(3) . . ?
C8 C6 H6 118.1 . . ?
O4 C7 C10 111.9(2) . . ?
O12 C7 O4 124.7(3) . . ?
O12 C7 C10 123.5(3) . . ?
N2 C8 C6 110.8(2) . . ?
N2 C8 H8 108.4 . . ?
N2 C8 C10 109.1(2) . . ?
C6 C8 H8 108.4 . . ?
C6 C8 C10 111.7(2) . . ?
C10 C8 H8 108.4 . . ?
C14 C9 C1 122.2(3) . . ?
C18 C9 C1 119.8(3) . . ?
C18 C9 C14 118.0(3) . . ?
C7 C10 C8 111.0(2) . . ?
C7 C10 H10A 109.4 . . ?
C7 C10 H10B 109.4 . . ?
C8 C10 H10A 109.4 . . ?
C8 C10 H10B 109.4 . . ?
H10A C10 H10B 108.0 . . ?
N2 C11 C3 106.1(3) . . ?
N2 C11 H11 127.0 . . ?
C3 C11 H11 127.0 . . ?
C3 C13 H13 124.6 . . ?
N5 C13 C3 110.8(3) . . ?
N5 C13 H13 124.6 . . ?
C9 C14 H14 119.9 . . ?
C19 C14 C9 120.3(3) . . ?
C19 C14 H14 119.9 . . ?
C16 C15 H15 120.0 . . ?
C19 C15 H15 120.0 . . ?
C19 C15 C16 120.0(3) . . ?
C15 C16 H16 120.1 . . ?
C15 C16 C18 119.9(3) . . ?
C18 C16 H16 120.1 . . ?
C9 C18 H18 119.4 . . ?
C16 C18 C9 121.2(3) . . ?
C16 C18 H18 119.4 . . ?
C14 C19 H19 119.7 . . ?
C15 C19 C14 120.6(3) . . ?
C15 C19 H19 119.7 . . ?
O4 C20 H20A 109.8 . . ?
O4 C20 H20B 109.8 . . ?
O4 C20 C21 109.4(3) . . ?
H20A C20 H20B 108.2 . . ?
C21 C20 H20A 109.8 . . ?
C21 C20 H20B 109.8 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?

loop_
_geom_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
Br1 C3 C11 N2 -179.8(2) . . . . ?
Br1 C3 C13 N5 -179.8(2) . . . . ?
C1 C6 C8 N2 -119.8(4) . . . . ?
C1 C6 C8 C10 118.5(4) . . . . ?
C1 C9 C14 C19 177.0(3) . . . . ?
C1 C9 C18 C16 -177.6(3) . . . . ?
N2 N5 C13 C3 0.0(4) . . . . ?
N2 C8 C10 C7 55.9(3) . . . . ?
O4 C7 C10 C8 -129.7(3) . . . . ?
N5 N2 C8 C6 -78.2(4) . . . . ?
N5 N2 C8 C10 45.1(4) . . . . ?
N5 N2 C11 C3 -1.2(4) . . . . ?
C6 C1 C9 C14 1.7(6) . . . . ?
C6 C1 C9 C18 179.8(4) . . . . ?
C6 C8 C10 C7 178.7(2) . . . . ?
C7 O4 C20 C21 -84.6(4) . . . . ?
C8 N2 N5 C13 177.2(3) . . . . ?
C8 N2 C11 C3 -177.3(3) . . . . ?
C9 C1 C6 C8 -178.2(3) . . . . ?
C9 C14 C19 C15 0.9(5) . . . . ?
C11 N2 N5 C13 0.8(4) . . . . ?
C11 N2 C8 C6 97.6(4) . . . . ?
C11 N2 C8 C10 -139.1(3) . . . . ?
C11 C3 C13 N5 -0.7(4) . . . . ?
O12 C7 C10 C8 49.9(4) . . . . ?
C13 C3 C11 N2 1.1(3) . . . . ?
C14 C9 C18 C16 0.7(5) . . . . ?
C15 C16 C18 C9 0.2(5) . . . . ?
C16 C15 C19 C14 -0.1(5) . . . . ?
C18 C9 C14 C19 -1.2(4) . . . . ?
C19 C15 C16 C18 -0.5(5) . . . . ?
C20 O4 C7 C10 174.8(2) . . . . ?
C20 O4 C7 O12 -4.8(4) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_9
_database_code_depnum_ccdc_archive 'CCDC 2427291'
loop_
_audit_author_name
_audit_author_address
'Ying-Chun Chen'
;Sichuan University
China
;
_audit_update_record             
;
2025-02-27 deposited with the CCDC.	2025-03-27 downloaded from the CCDC.
;
_audit_creation_date             2023-04-12
_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         'C18 H19 N O4 S'
_chemical_formula_sum            'C18 H19 N O4 S'
_chemical_formula_weight         345.40
_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'
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                   8.8672(12)
_cell_length_b                   12.4115(18)
_cell_length_c                   15.622(2)
_cell_angle_alpha                90
_cell_angle_beta                 101.092(5)
_cell_angle_gamma                90
_cell_volume                     1687.2(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9874
_cell_measurement_temperature    152(2)
_cell_measurement_theta_max      27.413
_cell_measurement_theta_min      2.341
_shelx_estimated_absorpt_T_max   0.931
_shelx_estimated_absorpt_T_min   0.901
_exptl_absorpt_coefficient_mu    0.213
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6186
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1461 before and 0.0663 after correction.
The Ratio of minimum to maximum transmission is 0.8297.
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    1.360
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             728
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.39
_exptl_crystal_size_min          0.34
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0615
_diffrn_reflns_av_unetI/netI     0.0364
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            51615
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.622
_diffrn_reflns_theta_min         2.111
_diffrn_ambient_temperature      152.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.995
_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           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.908
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.993
_reflns_number_gt                7034
_reflns_number_total             7793
_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         0.181
_refine_diff_density_min         -0.231
_refine_diff_density_rms         0.034
_refine_ls_abs_structure_details 
;
 Flack x determined using 3068 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.014(19)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     437
_refine_ls_number_reflns         7793
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0364
_refine_ls_R_factor_gt           0.0304
_refine_ls_restrained_S_all      1.037
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0380P)²+0.1086P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0715
_refine_ls_wR_factor_ref         0.0743
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2.a Ternary CH refined with riding coordinates:
 C15(H15), C29(H29)
2.b Secondary CH2 refined with riding coordinates:
 C14(H14A,H14B), C16(H16A,H16B), C17(H17A,H17B), C28(H28A,H28B), C30(H30A,
 H30B), C31(H31A,H31B)
2.c Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2A), C3(H3), C6(H6), C7(H7), C10(H10), C11(H11), C12(H12),
 C19(H19), C20(H20), C24(H24), C25(H25), C33(H33), C34(H34), C35(H35), C36(H36)
2.d Idealised Me refined as rotating group:
 C9(H9A,H9B,H9C), C27(H27A,H27B,H27C)
2.e Idealised tetrahedral OH refined as rotating group:
 O2(H2), O7(H7A)
;
_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 0.91548(6) 0.61682(5) 0.46577(4) 0.03385(14) Uani 1 1 d . . . . .
S2 S 0.54003(6) 0.37946(5) 0.98349(4) 0.02871(13) Uani 1 1 d . . . . .
O1 O 0.81294(17) 0.56021(18) 0.51025(13) 0.0473(5) Uani 1 1 d . . . . .
O2 O 0.7725(2) 0.53949(14) 0.72579(13) 0.0421(4) Uani 1 1 d . . . . .
H2 H 0.7124 0.4894 0.7330 0.063 Uiso 1 1 calc R U . . .
O3 O 0.92613(18) 0.40180(13) 0.70997(11) 0.0346(4) Uani 1 1 d . . . . .
O4 O 0.88429(19) 0.72585(16) 0.43868(13) 0.0429(5) Uani 1 1 d . . . . .
O5 O 0.63143(18) 0.29305(15) 0.96002(12) 0.0362(4) Uani 1 1 d . . . . .
O6 O 0.56517(19) 0.39176(14) 0.74616(11) 0.0365(4) Uani 1 1 d . . . . .
O7 O 0.7445(2) 0.26229(14) 0.76778(12) 0.0375(4) Uani 1 1 d . . . . .
H7A H 0.7986 0.3108 0.7514 0.056 Uiso 1 1 calc R U . . .
O8 O 0.59405(18) 0.48797(14) 0.98264(12) 0.0363(4) Uani 1 1 d . . . . .
N1 N 1.08239(19) 0.61717(17) 0.53357(12) 0.0265(4) Uani 1 1 d . . . . .
N2 N 0.37437(19) 0.37229(16) 0.91502(12) 0.0272(4) Uani 1 1 d . . . . .
C1 C 1.4850(3) 0.7128(2) 0.45569(17) 0.0374(6) Uani 1 1 d . . . . .
H1 H 1.5787 0.7313 0.4383 0.045 Uiso 1 1 calc R U . . .
C2 C 1.3684(3) 0.7880(2) 0.44826(15) 0.0331(5) Uani 1 1 d . . . . .
H2A H 1.3833 0.8577 0.4263 0.040 Uiso 1 1 calc R U . . .
C3 C 1.2292(3) 0.76308(19) 0.47253(15) 0.0296(5) Uani 1 1 d . . . . .
H3 H 1.1485 0.8144 0.4675 0.036 Uiso 1 1 calc R U . . .
C4 C 1.2135(2) 0.66071(19) 0.50413(15) 0.0251(4) Uani 1 1 d . . . . .
C5 C 0.9358(2) 0.5410(2) 0.37344(16) 0.0336(5) Uani 1 1 d . . . . .
C6 C 1.0250(3) 0.5806(2) 0.31592(16) 0.0358(5) Uani 1 1 d . . . . .
H6 H 1.0732 0.6490 0.3255 0.043 Uiso 1 1 calc R U . . .
C7 C 1.0421(3) 0.5191(2) 0.24514(18) 0.0429(6) Uani 1 1 d . . . . .
H7 H 1.1050 0.5452 0.2068 0.052 Uiso 1 1 calc R U . . .
C8 C 0.9698(4) 0.4196(2) 0.22802(18) 0.0496(7) Uani 1 1 d . . . . .
C9 C 0.9890(5) 0.3543(3) 0.1498(2) 0.0736(11) Uani 1 1 d . . . . .
H9A H 1.0554 0.2922 0.1688 0.110 Uiso 1 1 calc R U . . .
H9B H 1.0358 0.3991 0.1103 0.110 Uiso 1 1 calc R U . . .
H9C H 0.8882 0.3289 0.1193 0.110 Uiso 1 1 calc R U . . .
C10 C 0.8628(3) 0.4415(2) 0.35754(19) 0.0473(7) Uani 1 1 d . . . . .
H10 H 0.8016 0.4143 0.3963 0.057 Uiso 1 1 calc R U . . .
C11 C 0.8802(4) 0.3829(3) 0.28514(19) 0.0554(8) Uani 1 1 d . . . . .
H11 H 0.8292 0.3156 0.2742 0.067 Uiso 1 1 calc R U . . .
C12 C 1.4673(2) 0.6107(2) 0.48814(16) 0.0345(5) Uani 1 1 d . . . . .
H12 H 1.5478 0.5592 0.4930 0.041 Uiso 1 1 calc R U . . .
C13 C 1.3302(2) 0.58475(19) 0.51332(15) 0.0280(5) Uani 1 1 d . . . . .
C14 C 1.2801(2) 0.4813(2) 0.55013(17) 0.0320(5) Uani 1 1 d . . . . .
H14A H 1.3598 0.4541 0.5986 0.038 Uiso 1 1 calc R U . . .
H14B H 1.2570 0.4250 0.5046 0.038 Uiso 1 1 calc R U . . .
C15 C 1.1339(2) 0.51543(18) 0.58295(15) 0.0274(5) Uani 1 1 d . . . . .
H15 H 1.0530 0.4585 0.5693 0.033 Uiso 1 1 calc R U . . .
C16 C 1.1653(3) 0.5415(2) 0.67968(16) 0.0328(5) Uani 1 1 d . . . . .
H16A H 1.2466 0.5971 0.6915 0.039 Uiso 1 1 calc R U . . .
H16B H 1.2049 0.4760 0.7126 0.039 Uiso 1 1 calc R U . . .
C17 C 1.0254(3) 0.5816(2) 0.71320(16) 0.0352(5) Uani 1 1 d . . . . .
H17A H 1.0597 0.6098 0.7731 0.042 Uiso 1 1 calc R U . . .
H17B H 0.9795 0.6424 0.6761 0.042 Uiso 1 1 calc R U . . .
C18 C 0.9039(3) 0.49856(19) 0.71486(15) 0.0318(5) Uani 1 1 d . . . . .
C19 C -0.0219(3) 0.5327(2) 0.95432(16) 0.0368(6) Uani 1 1 d . . . . .
H19 H -0.1147 0.5662 0.9620 0.044 Uiso 1 1 calc R U . . .
C20 C -0.0231(3) 0.4265(2) 0.92693(15) 0.0339(5) Uani 1 1 d . . . . .
H20 H -0.1164 0.3867 0.9159 0.041 Uiso 1 1 calc R U . . .
C21 C 0.1127(2) 0.3789(2) 0.91581(14) 0.0286(4) Uani 1 1 d . . . . .
C22 C 0.2483(2) 0.43765(19) 0.93133(14) 0.0262(4) Uani 1 1 d . . . . .
C23 C 0.4997(2) 0.35411(18) 1.08749(15) 0.0294(5) Uani 1 1 d . . . . .
C24 C 0.4960(4) 0.4379(2) 1.14430(19) 0.0519(7) Uani 1 1 d . . . . .
H24 H 0.5222 0.5087 1.1291 0.062 Uiso 1 1 calc R U . . .
C25 C 0.4539(4) 0.4189(3) 1.22400(19) 0.0568(8) Uani 1 1 d . . . . .
H25 H 0.4513 0.4775 1.2628 0.068 Uiso 1 1 calc R U . . .
C26 C 0.4159(3) 0.3182(2) 1.24825(17) 0.0415(6) Uani 1 1 d . . . . .
C27 C 0.3679(5) 0.3001(3) 1.3343(2) 0.0628(9) Uani 1 1 d . . . . .
H27A H 0.4427 0.3338 1.3810 0.094 Uiso 1 1 calc R U . . .
H27B H 0.3634 0.2225 1.3454 0.094 Uiso 1 1 calc R U . . .
H27C H 0.2663 0.3320 1.3327 0.094 Uiso 1 1 calc R U . . .
C28 C 0.1406(3) 0.2662(2) 0.88753(19) 0.0372(6) Uani 1 1 d . . . . .
H28A H 0.0755 0.2501 0.8301 0.045 Uiso 1 1 calc R U . . .
H28B H 0.1182 0.2130 0.9306 0.045 Uiso 1 1 calc R U . . .
C29 C 0.3135(2) 0.26375(18) 0.88194(15) 0.0289(5) Uani 1 1 d . . . . .
H29 H 0.3666 0.2063 0.9215 0.035 Uiso 1 1 calc R U . . .
C30 C 0.3343(3) 0.2416(2) 0.78881(17) 0.0355(5) Uani 1 1 d . . . . .
H30A H 0.2631 0.1829 0.7646 0.043 Uiso 1 1 calc R U . . .
H30B H 0.3026 0.3069 0.7535 0.043 Uiso 1 1 calc R U . . .
C31 C 0.4954(3) 0.2106(2) 0.77703(18) 0.0376(6) Uani 1 1 d . . . . .
H31A H 0.5443 0.1689 0.8291 0.045 Uiso 1 1 calc R U . . .
H31B H 0.4848 0.1614 0.7263 0.045 Uiso 1 1 calc R U . . .
C32 C 0.6032(3) 0.2986(2) 0.76379(15) 0.0327(5) Uani 1 1 d . . . . .
C33 C 0.1148(3) 0.5901(2) 0.97049(17) 0.0378(6) Uani 1 1 d . . . . .
H33 H 0.1145 0.6627 0.9898 0.045 Uiso 1 1 calc R U . . .
C34 C 0.2527(3) 0.5435(2) 0.95898(17) 0.0342(5) Uani 1 1 d . . . . .
H34 H 0.3461 0.5831 0.9698 0.041 Uiso 1 1 calc R U . . .
C35 C 0.4632(3) 0.2507(2) 1.11081(18) 0.0421(6) Uani 1 1 d . . . . .
H35 H 0.4661 0.1921 1.0720 0.051 Uiso 1 1 calc R U . . .
C36 C 0.4226(4) 0.2337(2) 1.19066(19) 0.0468(7) Uani 1 1 d . . . . .
H36 H 0.3987 0.1628 1.2066 0.056 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 O1 1.4306(18) . ?
S1 O4 1.429(2) . ?
S1 N1 1.6459(18) . ?
S1 C5 1.760(3) . ?
S2 O5 1.4339(18) . ?
S2 O8 1.4304(18) . ?
S2 N2 1.6447(18) . ?
S2 C23 1.758(2) . ?
O2 H2 0.8400 . ?
O2 C18 1.312(3) . ?
O3 C18 1.222(3) . ?
O6 C32 1.221(3) . ?
O7 H7A 0.8400 . ?
O7 C32 1.322(3) . ?
N1 C4 1.436(3) . ?
N1 C15 1.504(3) . ?
N2 C22 1.443(3) . ?
N2 C29 1.505(3) . ?
C1 H1 0.9500 . ?
C1 C2 1.381(4) . ?
C1 C12 1.385(4) . ?
C2 H2A 0.9500 . ?
C2 C3 1.394(3) . ?
C3 H3 0.9500 . ?
C3 C4 1.380(3) . ?
C4 C13 1.387(3) . ?
C5 C6 1.395(3) . ?
C5 C10 1.394(4) . ?
C6 H6 0.9500 . ?
C6 C7 1.376(4) . ?
C7 H7 0.9500 . ?
C7 C8 1.392(4) . ?
C8 C9 1.503(5) . ?
C8 C11 1.382(4) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10 0.9500 . ?
C10 C11 1.378(4) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C12 C13 1.385(3) . ?
C13 C14 1.509(3) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C14 C15 1.542(3) . ?
C15 H15 1.0000 . ?
C15 C16 1.518(3) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C16 C17 1.520(3) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C17 C18 1.495(3) . ?
C19 H19 0.9500 . ?
C19 C20 1.386(4) . ?
C19 C33 1.386(3) . ?
C20 H20 0.9500 . ?
C20 C21 1.382(3) . ?
C21 C22 1.388(3) . ?
C21 C28 1.501(3) . ?
C22 C34 1.381(3) . ?
C23 C24 1.372(4) . ?
C23 C35 1.389(3) . ?
C24 H24 0.9500 . ?
C24 C25 1.387(4) . ?
C25 H25 0.9500 . ?
C25 C26 1.366(4) . ?
C26 C27 1.504(4) . ?
C26 C36 1.390(4) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C28 C29 1.553(3) . ?
C29 H29 1.0000 . ?
C29 C30 1.526(3) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C30 C31 1.525(3) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C31 C32 1.492(3) . ?
C33 H33 0.9500 . ?
C33 C34 1.396(3) . ?
C34 H34 0.9500 . ?
C35 H35 0.9500 . ?
C35 C36 1.380(4) . ?
C36 H36 0.9500 . ?

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 S1 N1 105.40(10) . . ?
O1 S1 C5 108.08(13) . . ?
O4 S1 O1 120.27(11) . . ?
O4 S1 N1 106.68(11) . . ?
O4 S1 C5 107.93(12) . . ?
N1 S1 C5 107.92(10) . . ?
O5 S2 N2 105.74(10) . . ?
O5 S2 C23 109.14(11) . . ?
O8 S2 O5 119.68(10) . . ?
O8 S2 N2 107.68(10) . . ?
O8 S2 C23 107.76(11) . . ?
N2 S2 C23 106.05(9) . . ?
C18 O2 H2 109.5 . . ?
C32 O7 H7A 109.5 . . ?
C4 N1 S1 118.57(15) . . ?
C4 N1 C15 107.18(16) . . ?
C15 N1 S1 118.34(15) . . ?
C22 N2 S2 118.68(15) . . ?
C22 N2 C29 108.98(16) . . ?
C29 N2 S2 119.20(15) . . ?
C2 C1 H1 119.6 . . ?
C2 C1 C12 120.9(2) . . ?
C12 C1 H1 119.6 . . ?
C1 C2 H2A 119.5 . . ?
C1 C2 C3 121.0(2) . . ?
C3 C2 H2A 119.5 . . ?
C2 C3 H3 121.4 . . ?
C4 C3 C2 117.2(2) . . ?
C4 C3 H3 121.4 . . ?
C3 C4 N1 127.21(19) . . ?
C3 C4 C13 122.6(2) . . ?
C13 C4 N1 110.2(2) . . ?
C6 C5 S1 120.0(2) . . ?
C10 C5 S1 120.1(2) . . ?
C10 C5 C6 119.9(3) . . ?
C5 C6 H6 120.5 . . ?
C7 C6 C5 119.1(2) . . ?
C7 C6 H6 120.5 . . ?
C6 C7 H7 119.1 . . ?
C6 C7 C8 121.9(3) . . ?
C8 C7 H7 119.1 . . ?
C7 C8 C9 121.0(3) . . ?
C11 C8 C7 118.0(3) . . ?
C11 C8 C9 121.1(3) . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C5 C10 H10 120.3 . . ?
C11 C10 C5 119.5(3) . . ?
C11 C10 H10 120.3 . . ?
C8 C11 H11 119.2 . . ?
C10 C11 C8 121.7(3) . . ?
C10 C11 H11 119.2 . . ?
C1 C12 H12 120.5 . . ?
C1 C12 C13 118.9(2) . . ?
C13 C12 H12 120.5 . . ?
C4 C13 C14 110.45(18) . . ?
C12 C13 C4 119.4(2) . . ?
C12 C13 C14 130.1(2) . . ?
C13 C14 H14A 111.2 . . ?
C13 C14 H14B 111.2 . . ?
C13 C14 C15 102.75(18) . . ?
H14A C14 H14B 109.1 . . ?
C15 C14 H14A 111.2 . . ?
C15 C14 H14B 111.2 . . ?
N1 C15 C14 104.61(17) . . ?
N1 C15 H15 110.4 . . ?
N1 C15 C16 108.11(19) . . ?
C14 C15 H15 110.4 . . ?
C16 C15 C14 112.65(19) . . ?
C16 C15 H15 110.4 . . ?
C15 C16 H16A 108.7 . . ?
C15 C16 H16B 108.7 . . ?
C15 C16 C17 114.07(19) . . ?
H16A C16 H16B 107.6 . . ?
C17 C16 H16A 108.7 . . ?
C17 C16 H16B 108.7 . . ?
C16 C17 H17A 108.6 . . ?
C16 C17 H17B 108.6 . . ?
H17A C17 H17B 107.6 . . ?
C18 C17 C16 114.8(2) . . ?
C18 C17 H17A 108.6 . . ?
C18 C17 H17B 108.6 . . ?
O2 C18 C17 113.4(2) . . ?
O3 C18 O2 123.2(2) . . ?
O3 C18 C17 123.4(2) . . ?
C20 C19 H19 120.0 . . ?
C20 C19 C33 120.0(2) . . ?
C33 C19 H19 120.0 . . ?
C19 C20 H20 120.3 . . ?
C21 C20 C19 119.3(2) . . ?
C21 C20 H20 120.3 . . ?
C20 C21 C22 120.0(2) . . ?
C20 C21 C28 129.2(2) . . ?
C22 C21 C28 110.78(19) . . ?
C21 C22 N2 110.4(2) . . ?
C34 C22 N2 127.9(2) . . ?
C34 C22 C21 121.7(2) . . ?
C24 C23 S2 119.77(19) . . ?
C24 C23 C35 119.7(2) . . ?
C35 C23 S2 120.45(19) . . ?
C23 C24 H24 120.1 . . ?
C23 C24 C25 119.7(3) . . ?
C25 C24 H24 120.1 . . ?
C24 C25 H25 119.1 . . ?
C26 C25 C24 121.8(3) . . ?
C26 C25 H25 119.1 . . ?
C25 C26 C27 120.8(3) . . ?
C25 C26 C36 117.9(2) . . ?
C36 C26 C27 121.3(3) . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C21 C28 H28A 110.8 . . ?
C21 C28 H28B 110.8 . . ?
C21 C28 C29 104.79(18) . . ?
H28A C28 H28B 108.9 . . ?
C29 C28 H28A 110.8 . . ?
C29 C28 H28B 110.8 . . ?
N2 C29 C28 104.81(17) . . ?
N2 C29 H29 109.4 . . ?
N2 C29 C30 112.79(18) . . ?
C28 C29 H29 109.4 . . ?
C30 C29 C28 111.0(2) . . ?
C30 C29 H29 109.4 . . ?
C29 C30 H30A 108.1 . . ?
C29 C30 H30B 108.1 . . ?
H30A C30 H30B 107.3 . . ?
C31 C30 C29 116.6(2) . . ?
C31 C30 H30A 108.1 . . ?
C31 C30 H30B 108.1 . . ?
C30 C31 H31A 107.8 . . ?
C30 C31 H31B 107.8 . . ?
H31A C31 H31B 107.1 . . ?
C32 C31 C30 118.2(2) . . ?
C32 C31 H31A 107.8 . . ?
C32 C31 H31B 107.8 . . ?
O6 C32 O7 123.5(2) . . ?
O6 C32 C31 124.6(2) . . ?
O7 C32 C31 111.8(2) . . ?
C19 C33 H33 119.3 . . ?
C19 C33 C34 121.4(2) . . ?
C34 C33 H33 119.3 . . ?
C22 C34 C33 117.5(2) . . ?
C22 C34 H34 121.2 . . ?
C33 C34 H34 121.2 . . ?
C23 C35 H35 120.2 . . ?
C36 C35 C23 119.5(2) . . ?
C36 C35 H35 120.2 . . ?
C26 C36 H36 119.3 . . ?
C35 C36 C26 121.4(3) . . ?
C35 C36 H36 119.3 . . ?

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
S1 N1 C4 C3 57.4(3) . . . . ?
S1 N1 C4 C13 -123.96(19) . . . . ?
S1 N1 C15 C14 116.11(17) . . . . ?
S1 N1 C15 C16 -123.63(16) . . . . ?
S1 C5 C6 C7 178.62(19) . . . . ?
S1 C5 C10 C11 -179.8(2) . . . . ?
S2 N2 C22 C21 -137.94(17) . . . . ?
S2 N2 C22 C34 41.7(3) . . . . ?
S2 N2 C29 C28 135.86(17) . . . . ?
S2 N2 C29 C30 -103.3(2) . . . . ?
S2 C23 C24 C25 175.6(3) . . . . ?
S2 C23 C35 C36 -176.0(2) . . . . ?
O1 S1 N1 C4 174.71(18) . . . . ?
O1 S1 N1 C15 42.19(18) . . . . ?
O1 S1 C5 C6 177.15(19) . . . . ?
O1 S1 C5 C10 -2.8(2) . . . . ?
O4 S1 N1 C4 -56.4(2) . . . . ?
O4 S1 N1 C15 171.12(17) . . . . ?
O4 S1 C5 C6 45.6(2) . . . . ?
O4 S1 C5 C10 -134.3(2) . . . . ?
O5 S2 N2 C22 169.66(16) . . . . ?
O5 S2 N2 C29 32.73(18) . . . . ?
O5 S2 C23 C24 143.0(2) . . . . ?
O5 S2 C23 C35 -40.6(2) . . . . ?
O8 S2 N2 C22 -61.31(18) . . . . ?
O8 S2 N2 C29 161.76(16) . . . . ?
O8 S2 C23 C24 11.6(2) . . . . ?
O8 S2 C23 C35 -172.0(2) . . . . ?
N1 S1 C5 C6 -69.3(2) . . . . ?
N1 S1 C5 C10 110.8(2) . . . . ?
N1 C4 C13 C12 179.7(2) . . . . ?
N1 C4 C13 C14 0.7(3) . . . . ?
N1 C15 C16 C17 61.6(2) . . . . ?
N2 S2 C23 C24 -103.5(2) . . . . ?
N2 S2 C23 C35 72.9(2) . . . . ?
N2 C22 C34 C33 -179.9(2) . . . . ?
N2 C29 C30 C31 76.8(3) . . . . ?
C1 C2 C3 C4 0.1(3) . . . . ?
C1 C12 C13 C4 1.1(4) . . . . ?
C1 C12 C13 C14 179.9(2) . . . . ?
C2 C1 C12 C13 -0.1(4) . . . . ?
C2 C3 C4 N1 179.5(2) . . . . ?
C2 C3 C4 C13 1.0(3) . . . . ?
C3 C4 C13 C12 -1.6(4) . . . . ?
C3 C4 C13 C14 179.4(2) . . . . ?
C4 N1 C15 C14 -21.2(2) . . . . ?
C4 N1 C15 C16 99.0(2) . . . . ?
C4 C13 C14 C15 -13.7(3) . . . . ?
C5 S1 N1 C4 59.4(2) . . . . ?
C5 S1 N1 C15 -73.11(17) . . . . ?
C5 C6 C7 C8 1.6(4) . . . . ?
C5 C10 C11 C8 0.8(4) . . . . ?
C6 C5 C10 C11 0.3(4) . . . . ?
C6 C7 C8 C9 179.4(3) . . . . ?
C6 C7 C8 C11 -0.6(4) . . . . ?
C7 C8 C11 C10 -0.6(4) . . . . ?
C9 C8 C11 C10 179.4(3) . . . . ?
C10 C5 C6 C7 -1.4(4) . . . . ?
C12 C1 C2 C3 -0.5(4) . . . . ?
C12 C13 C14 C15 167.4(2) . . . . ?
C13 C14 C15 N1 20.7(2) . . . . ?
C13 C14 C15 C16 -96.5(2) . . . . ?
C14 C15 C16 C17 176.7(2) . . . . ?
C15 N1 C4 C3 -165.4(2) . . . . ?
C15 N1 C4 C13 13.3(2) . . . . ?
C15 C16 C17 C18 69.2(3) . . . . ?
C16 C17 C18 O2 -166.2(2) . . . . ?
C16 C17 C18 O3 16.5(3) . . . . ?
C19 C20 C21 C22 -0.5(3) . . . . ?
C19 C20 C21 C28 179.6(2) . . . . ?
C19 C33 C34 C22 -0.4(4) . . . . ?
C20 C19 C33 C34 0.6(4) . . . . ?
C20 C21 C22 N2 -179.6(2) . . . . ?
C20 C21 C22 C34 0.8(3) . . . . ?
C20 C21 C28 C29 176.6(2) . . . . ?
C21 C22 C34 C33 -0.3(4) . . . . ?
C21 C28 C29 N2 4.8(2) . . . . ?
C21 C28 C29 C30 -117.3(2) . . . . ?
C22 N2 C29 C28 -4.8(2) . . . . ?
C22 N2 C29 C30 116.1(2) . . . . ?
C22 C21 C28 C29 -3.3(3) . . . . ?
C23 S2 N2 C22 53.84(19) . . . . ?
C23 S2 N2 C29 -83.09(17) . . . . ?
C23 C24 C25 C26 0.2(5) . . . . ?
C23 C35 C36 C26 0.6(5) . . . . ?
C24 C23 C35 C36 0.4(4) . . . . ?
C24 C25 C26 C27 -178.9(3) . . . . ?
C24 C25 C26 C36 0.8(5) . . . . ?
C25 C26 C36 C35 -1.2(5) . . . . ?
C27 C26 C36 C35 178.5(3) . . . . ?
C28 C21 C22 N2 0.3(3) . . . . ?
C28 C21 C22 C34 -179.3(2) . . . . ?
C28 C29 C30 C31 -165.9(2) . . . . ?
C29 N2 C22 C21 3.0(2) . . . . ?
C29 N2 C22 C34 -177.4(2) . . . . ?
C29 C30 C31 C32 -89.1(3) . . . . ?
C30 C31 C32 O6 -13.7(4) . . . . ?
C30 C31 C32 O7 170.4(2) . . . . ?
C33 C19 C20 C21 -0.2(4) . . . . ?
C35 C23 C24 C25 -0.8(4) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
