# Electronic Supplementary Material (ESI) for Organic & Biomolecular 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_r20211201b
_database_code_depnum_ccdc_archive 'CCDC 2210148'
loop_
_audit_author_name
_audit_author_address
'Hongwu Zhao'
;Beijing University of Technology
China
;
_audit_update_record             
;
2022-09-29 deposited with the CCDC.	2023-07-24 downloaded from the CCDC.
;
_audit_creation_date             2021-12-01
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C31 H27 N O4 S'
_chemical_formula_sum            'C31 H27 N O4 S'
_chemical_formula_weight         509.59
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C11 H10 N O'
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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.3471(7)
_cell_length_b                   11.5677(8)
_cell_length_c                   12.0428(7)
_cell_angle_alpha                83.169(5)
_cell_angle_beta                 72.223(6)
_cell_angle_gamma                71.119(6)
_cell_volume                     1298.42(16)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    8010
_cell_measurement_temperature    113.15
_cell_measurement_theta_max      32.3140
_cell_measurement_theta_min      1.8000
_shelx_estimated_absorpt_T_max   0.971
_shelx_estimated_absorpt_T_min   0.962
_exptl_absorpt_coefficient_mu    0.162
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.93139
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.303
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             536
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.18
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0395
_diffrn_reflns_av_unetI/netI     0.0626
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.898
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            19778
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.898
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         32.884
_diffrn_reflns_theta_min         1.776
_diffrn_ambient_temperature      113.15
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.898
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -115.00  65.00   1.00    4.00    --  -25.00  45.00   0.00  180
  2  ω   -115.00  65.00   1.00    4.00    --  -25.00  45.00  90.00  180
  3  ω   -115.00  65.00   1.00    4.00    --  -25.00  45.00 180.00  180
;
_diffrn_measurement_device       'abstract diffractometer'
_diffrn_measurement_device_type  'Rigaku Saturn 70 CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0160919000
_diffrn_orient_matrix_UB_12      0.0187321000
_diffrn_orient_matrix_UB_13      -0.0537710000
_diffrn_orient_matrix_UB_21      0.0444524000
_diffrn_orient_matrix_UB_22      0.0381746000
_diffrn_orient_matrix_UB_23      -0.0120226000
_diffrn_orient_matrix_UB_31      0.0589441000
_diffrn_orient_matrix_UB_32      -0.0489230000
_diffrn_orient_matrix_UB_33      -0.0281368000
_diffrn_radiation_monochromator  confocal
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'rotating anode'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5093
_reflns_number_total             8711
_reflns_odcompleteness_completeness 99.81
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.728
_refine_diff_density_min         -0.515
_refine_diff_density_rms         0.060
_refine_ls_extinction_coef       0.020(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     336
_refine_ls_number_reflns         8711
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1322
_refine_ls_R_factor_gt           0.0761
_refine_ls_restrained_S_all      1.042
_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)+(0.0873P)²+0.6661P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1830
_refine_ls_wR_factor_ref         0.2166
_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:
 C9(H9)
2.b Secondary CH2 refined with riding coordinates:
 C29(H29A,H29B)
2.c Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C11(H11), C12(H12), C13(H13), C14(H14),
 C15(H15), C17(H17), C18(H18), C19(H19), C20(H20), C21(H21), C23(H23), C24(H24),
  C26(H26), C27(H27), C30(H30)
2.d X=CH2 refined with riding coordinates:
 C31(H31A,H31B)
2.e Idealised Me refined as rotating group:
 C28(H28A,H28B,H28C)
;
_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 0.38431(7) 0.25484(7) 0.91523(5) 0.0489(2) Uani 1 1 d . . . . .
O1 O 0.33820(16) 0.33191(13) 0.53728(12) 0.0314(3) Uani 1 1 d . . . . .
O2 O 0.17256(17) 0.16555(15) 0.63962(13) 0.0376(4) Uani 1 1 d . . . . .
O3 O 0.2898(2) 0.3714(2) 0.89674(17) 0.0686(7) Uani 1 1 d . . . . .
O4 O 0.3307(3) 0.1688(3) 0.99725(18) 0.0778(8) Uani 1 1 d . . . . .
N1 N 0.4556(2) 0.19007(19) 0.78791(17) 0.0419(5) Uani 1 1 d . . . . .
C1 C 0.6836(3) 0.2918(2) 0.5696(2) 0.0447(6) Uani 1 1 d . . . . .
H1 H 0.733694 0.259601 0.626210 0.054 Uiso 1 1 calc R . . . .
C2 C 0.7469(3) 0.3412(3) 0.4645(3) 0.0522(7) Uani 1 1 d . . . . .
H2 H 0.841496 0.343798 0.449827 0.063 Uiso 1 1 calc R . . . .
C3 C 0.6760(3) 0.3870(3) 0.3801(2) 0.0512(7) Uani 1 1 d . . . . .
H3 H 0.723155 0.420146 0.309200 0.061 Uiso 1 1 calc R . . . .
C4 C 0.5384(3) 0.3854(2) 0.3968(2) 0.0422(6) Uani 1 1 d . . . . .
H4 H 0.489666 0.415452 0.339095 0.051 Uiso 1 1 calc R . . . .
C5 C 0.4761(2) 0.33757(19) 0.50251(18) 0.0319(4) Uani 1 1 d . . . . .
C6 C 0.5429(2) 0.2911(2) 0.58949(19) 0.0335(5) Uani 1 1 d . . . . .
C7 C 0.4378(2) 0.2533(2) 0.68256(18) 0.0315(4) Uani 1 1 d . . . . .
C8 C 0.3191(2) 0.27890(19) 0.64690(17) 0.0297(4) Uani 1 1 d . . . . .
C9 C 0.1773(2) 0.2599(2) 0.70396(18) 0.0314(4) Uani 1 1 d . . . . .
H9 H 0.173065 0.229834 0.785965 0.038 Uiso 1 1 calc R . . . .
C10 C 0.0563(2) 0.3768(2) 0.70611(19) 0.0328(5) Uani 1 1 d . . . . .
C11 C 0.0312(3) 0.4701(2) 0.7811(2) 0.0420(5) Uani 1 1 d . . . . .
H11 H 0.088437 0.458224 0.832475 0.050 Uiso 1 1 calc R . . . .
C12 C -0.0746(3) 0.5785(3) 0.7817(3) 0.0499(6) Uani 1 1 d . . . . .
H12 H -0.089968 0.641126 0.832893 0.060 Uiso 1 1 calc R . . . .
C13 C -0.1592(3) 0.5967(3) 0.7072(3) 0.0511(7) Uani 1 1 d . . . . .
H13 H -0.231689 0.672158 0.706710 0.061 Uiso 1 1 calc R . . . .
C14 C -0.1382(3) 0.5061(3) 0.6350(2) 0.0508(7) Uani 1 1 d . . . . .
H14 H -0.197278 0.518133 0.585159 0.061 Uiso 1 1 calc R . . . .
C15 C -0.0298(3) 0.3949(2) 0.6339(2) 0.0436(6) Uani 1 1 d . . . . .
H15 H -0.015768 0.332164 0.583248 0.052 Uiso 1 1 calc R . . . .
C16 C 0.0862(2) 0.0949(2) 0.6951(2) 0.0358(5) Uani 1 1 d . . . . .
C17 C 0.0889(4) 0.0027(3) 0.6296(3) 0.0733(10) Uani 1 1 d . . . . .
H17 H 0.148114 -0.008381 0.551508 0.088 Uiso 1 1 calc R . . . .
C18 C 0.0061(4) -0.0726(3) 0.6778(4) 0.0849(13) Uani 1 1 d . . . . .
H18 H 0.008442 -0.135123 0.632035 0.102 Uiso 1 1 calc R . . . .
C19 C -0.0798(3) -0.0594(3) 0.7902(3) 0.0613(8) Uani 1 1 d . . . . .
H19 H -0.135739 -0.112575 0.822910 0.074 Uiso 1 1 calc R . . . .
C20 C -0.0832(4) 0.0310(3) 0.8538(3) 0.0713(10) Uani 1 1 d . . . . .
H20 H -0.143072 0.041656 0.931673 0.086 Uiso 1 1 calc R . . . .
C21 C -0.0002(3) 0.1092(3) 0.8069(2) 0.0572(7) Uani 1 1 d . . . . .
H21 H -0.004063 0.172101 0.852901 0.069 Uiso 1 1 calc R . . . .
C22 C 0.5228(3) 0.2778(2) 0.95667(19) 0.0380(5) Uani 1 1 d . . . . .
C23 C 0.5922(3) 0.3591(2) 0.8956(2) 0.0439(6) Uani 1 1 d . . . . .
H23 H 0.566042 0.402879 0.829822 0.053 Uiso 1 1 calc R . . . .
C24 C 0.6998(3) 0.3771(2) 0.9299(2) 0.0448(6) Uani 1 1 d . . . . .
H24 H 0.746780 0.433789 0.887387 0.054 Uiso 1 1 calc R . . . .
C25 C 0.7405(3) 0.3144(2) 1.0247(2) 0.0425(6) Uani 1 1 d . . . . .
C26 C 0.6629(4) 0.2386(3) 1.0892(3) 0.0644(9) Uani 1 1 d . . . . .
H26 H 0.685182 0.198415 1.157605 0.077 Uiso 1 1 calc R . . . .
C27 C 0.5533(4) 0.2199(3) 1.0564(2) 0.0591(8) Uani 1 1 d . . . . .
H27 H 0.500788 0.168334 1.101931 0.071 Uiso 1 1 calc R . . . .
C28 C 0.8628(3) 0.3298(3) 1.0586(3) 0.0570(7) Uani 1 1 d . . . . .
H28A H 0.952756 0.290162 1.001291 0.086 Uiso 1 1 calc GR . . . .
H28B H 0.863468 0.292270 1.135862 0.086 Uiso 1 1 calc GR . . . .
H28C H 0.851443 0.417063 1.060663 0.086 Uiso 1 1 calc GR . . . .
C29 C 0.5495(4) 0.0639(2) 0.7783(3) 0.0580(7) Uani 1 1 d . . . . .
H29A H 0.554051 0.029353 0.856756 0.070 Uiso 1 1 calc R . . . .
H29B H 0.647012 0.061849 0.730803 0.070 Uiso 1 1 calc R . . . .
C30 C 0.4932(5) -0.0104(3) 0.7221(3) 0.0721(10) Uani 1 1 d . . . . .
H30 H 0.398365 -0.011848 0.758910 0.086 Uiso 1 1 calc R . . . .
C31 C 0.5579(7) -0.0700(3) 0.6325(3) 0.116(2) Uani 1 1 d . . . . .
H31A H 0.653044 -0.071375 0.592549 0.139 Uiso 1 1 calc R . . . .
H31B H 0.512709 -0.114387 0.603610 0.139 Uiso 1 1 calc R . . . .


_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 O3 1.425(2) . ?
S1 O4 1.436(2) . ?
S1 N1 1.638(2) . ?
S1 C22 1.757(2) . ?
O1 C5 1.380(3) . ?
O1 C8 1.373(2) . ?
O2 C9 1.433(3) . ?
O2 C16 1.375(3) . ?
N1 C7 1.419(3) . ?
N1 C29 1.463(3) . ?
C1 H1 0.9500 . ?
C1 C2 1.386(4) . ?
C1 C6 1.404(3) . ?
C2 H2 0.9500 . ?
C2 C3 1.389(4) . ?
C3 H3 0.9500 . ?
C3 C4 1.381(4) . ?
C4 H4 0.9500 . ?
C4 C5 1.380(3) . ?
C5 C6 1.390(3) . ?
C6 C7 1.441(3) . ?
C7 C8 1.355(3) . ?
C8 C9 1.494(3) . ?
C9 H9 1.0000 . ?
C9 C10 1.513(3) . ?
C10 C11 1.399(3) . ?
C10 C15 1.380(3) . ?
C11 H11 0.9500 . ?
C11 C12 1.371(4) . ?
C12 H12 0.9500 . ?
C12 C13 1.390(4) . ?
C13 H13 0.9500 . ?
C13 C14 1.362(4) . ?
C14 H14 0.9500 . ?
C14 C15 1.404(4) . ?
C15 H15 0.9500 . ?
C16 C17 1.389(4) . ?
C16 C21 1.364(4) . ?
C17 H17 0.9500 . ?
C17 C18 1.375(4) . ?
C18 H18 0.9500 . ?
C18 C19 1.368(5) . ?
C19 H19 0.9500 . ?
C19 C20 1.353(5) . ?
C20 H20 0.9500 . ?
C20 C21 1.399(4) . ?
C21 H21 0.9500 . ?
C22 C23 1.375(3) . ?
C22 C27 1.376(3) . ?
C23 H23 0.9500 . ?
C23 C24 1.380(4) . ?
C24 H24 0.9500 . ?
C24 C25 1.381(3) . ?
C25 C26 1.389(4) . ?
C25 C28 1.509(4) . ?
C26 H26 0.9500 . ?
C26 C27 1.393(4) . ?
C27 H27 0.9500 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C29 C30 1.497(5) . ?
C30 H30 0.9500 . ?
C30 C31 1.234(5) . ?
C31 H31A 0.9500 . ?
C31 H31B 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
O3 S1 O4 119.82(16) . . ?
O3 S1 N1 106.16(11) . . ?
O3 S1 C22 108.32(13) . . ?
O4 S1 N1 107.46(14) . . ?
O4 S1 C22 107.44(12) . . ?
N1 S1 C22 107.01(11) . . ?
C8 O1 C5 105.95(16) . . ?
C16 O2 C9 118.37(17) . . ?
C7 N1 S1 122.86(17) . . ?
C7 N1 C29 117.0(2) . . ?
C29 N1 S1 120.05(17) . . ?
C2 C1 H1 121.2 . . ?
C2 C1 C6 117.7(2) . . ?
C6 C1 H1 121.2 . . ?
C1 C2 H2 119.0 . . ?
C1 C2 C3 121.9(2) . . ?
C3 C2 H2 119.0 . . ?
C2 C3 H3 119.3 . . ?
C4 C3 C2 121.5(2) . . ?
C4 C3 H3 119.3 . . ?
C3 C4 H4 122.0 . . ?
C5 C4 C3 116.0(2) . . ?
C5 C4 H4 122.0 . . ?
O1 C5 C6 110.81(18) . . ?
C4 C5 O1 124.7(2) . . ?
C4 C5 C6 124.5(2) . . ?
C1 C6 C7 136.7(2) . . ?
C5 C6 C1 118.5(2) . . ?
C5 C6 C7 104.80(19) . . ?
N1 C7 C6 127.7(2) . . ?
C8 C7 N1 124.8(2) . . ?
C8 C7 C6 107.22(18) . . ?
O1 C8 C9 116.63(17) . . ?
C7 C8 O1 111.22(18) . . ?
C7 C8 C9 132.16(19) . . ?
O2 C9 C8 105.42(16) . . ?
O2 C9 H9 108.8 . . ?
O2 C9 C10 112.95(17) . . ?
C8 C9 H9 108.8 . . ?
C8 C9 C10 111.86(17) . . ?
C10 C9 H9 108.8 . . ?
C11 C10 C9 119.98(19) . . ?
C15 C10 C9 121.4(2) . . ?
C15 C10 C11 118.6(2) . . ?
C10 C11 H11 119.5 . . ?
C12 C11 C10 121.0(2) . . ?
C12 C11 H11 119.5 . . ?
C11 C12 H12 120.0 . . ?
C11 C12 C13 120.0(3) . . ?
C13 C12 H12 120.0 . . ?
C12 C13 H13 120.0 . . ?
C14 C13 C12 119.9(2) . . ?
C14 C13 H13 120.0 . . ?
C13 C14 H14 119.8 . . ?
C13 C14 C15 120.4(2) . . ?
C15 C14 H14 119.8 . . ?
C10 C15 C14 120.1(2) . . ?
C10 C15 H15 120.0 . . ?
C14 C15 H15 120.0 . . ?
O2 C16 C17 115.8(2) . . ?
C21 C16 O2 125.4(2) . . ?
C21 C16 C17 118.8(2) . . ?
C16 C17 H17 120.0 . . ?
C18 C17 C16 120.0(3) . . ?
C18 C17 H17 120.0 . . ?
C17 C18 H18 119.3 . . ?
C19 C18 C17 121.4(3) . . ?
C19 C18 H18 119.3 . . ?
C18 C19 H19 120.7 . . ?
C20 C19 C18 118.6(3) . . ?
C20 C19 H19 120.7 . . ?
C19 C20 H20 119.4 . . ?
C19 C20 C21 121.2(3) . . ?
C21 C20 H20 119.4 . . ?
C16 C21 C20 120.0(3) . . ?
C16 C21 H21 120.0 . . ?
C20 C21 H21 120.0 . . ?
C23 C22 S1 120.56(17) . . ?
C23 C22 C27 120.5(2) . . ?
C27 C22 S1 118.7(2) . . ?
C22 C23 H23 120.1 . . ?
C22 C23 C24 119.9(2) . . ?
C24 C23 H23 120.1 . . ?
C23 C24 H24 119.3 . . ?
C23 C24 C25 121.3(2) . . ?
C25 C24 H24 119.3 . . ?
C24 C25 C26 117.6(2) . . ?
C24 C25 C28 121.2(2) . . ?
C26 C25 C28 121.2(2) . . ?
C25 C26 H26 119.1 . . ?
C25 C26 C27 121.8(2) . . ?
C27 C26 H26 119.1 . . ?
C22 C27 C26 118.6(3) . . ?
C22 C27 H27 120.7 . . ?
C26 C27 H27 120.7 . . ?
C25 C28 H28A 109.5 . . ?
C25 C28 H28B 109.5 . . ?
C25 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
N1 C29 H29A 109.8 . . ?
N1 C29 H29B 109.8 . . ?
N1 C29 C30 109.2(3) . . ?
H29A C29 H29B 108.3 . . ?
C30 C29 H29A 109.8 . . ?
C30 C29 H29B 109.8 . . ?
C29 C30 H30 116.8 . . ?
C31 C30 C29 126.3(5) . . ?
C31 C30 H30 116.8 . . ?
C30 C31 H31A 120.0 . . ?
C30 C31 H31B 120.0 . . ?
H31A C31 H31B 120.0 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
S1 N1 C7 C6 109.0(2) . . . . ?
S1 N1 C7 C8 -77.7(3) . . . . ?
S1 N1 C29 C30 124.0(2) . . . . ?
S1 C22 C23 C24 179.3(2) . . . . ?
S1 C22 C27 C26 -179.8(3) . . . . ?
O1 C5 C6 C1 -178.87(19) . . . . ?
O1 C5 C6 C7 0.8(2) . . . . ?
O1 C8 C9 O2 69.7(2) . . . . ?
O1 C8 C9 C10 -53.4(2) . . . . ?
O2 C9 C10 C11 169.05(19) . . . . ?
O2 C9 C10 C15 -12.0(3) . . . . ?
O2 C16 C17 C18 180.0(3) . . . . ?
O2 C16 C21 C20 -179.9(3) . . . . ?
O3 S1 N1 C7 9.1(2) . . . . ?
O3 S1 N1 C29 -174.7(2) . . . . ?
O3 S1 C22 C23 -47.3(2) . . . . ?
O3 S1 C22 C27 127.9(2) . . . . ?
O4 S1 N1 C7 138.5(2) . . . . ?
O4 S1 N1 C29 -45.4(2) . . . . ?
O4 S1 C22 C23 -178.1(2) . . . . ?
O4 S1 C22 C27 -2.9(3) . . . . ?
N1 S1 C22 C23 66.8(2) . . . . ?
N1 S1 C22 C27 -118.1(2) . . . . ?
N1 C7 C8 O1 -175.03(19) . . . . ?
N1 C7 C8 C9 4.9(4) . . . . ?
N1 C29 C30 C31 123.1(4) . . . . ?
C1 C2 C3 C4 -0.1(4) . . . . ?
C1 C6 C7 N1 -6.3(4) . . . . ?
C1 C6 C7 C8 179.4(3) . . . . ?
C2 C1 C6 C5 1.1(3) . . . . ?
C2 C1 C6 C7 -178.4(3) . . . . ?
C2 C3 C4 C5 0.9(4) . . . . ?
C3 C4 C5 O1 177.7(2) . . . . ?
C3 C4 C5 C6 -0.8(3) . . . . ?
C4 C5 C6 C1 -0.2(3) . . . . ?
C4 C5 C6 C7 179.4(2) . . . . ?
C5 O1 C8 C7 1.0(2) . . . . ?
C5 O1 C8 C9 -178.88(17) . . . . ?
C5 C6 C7 N1 174.1(2) . . . . ?
C5 C6 C7 C8 -0.2(2) . . . . ?
C6 C1 C2 C3 -1.0(4) . . . . ?
C6 C7 C8 O1 -0.5(2) . . . . ?
C6 C7 C8 C9 179.3(2) . . . . ?
C7 N1 C29 C30 -59.6(3) . . . . ?
C7 C8 C9 O2 -110.1(3) . . . . ?
C7 C8 C9 C10 126.7(2) . . . . ?
C8 O1 C5 C4 -179.8(2) . . . . ?
C8 O1 C5 C6 -1.1(2) . . . . ?
C8 C9 C10 C11 -72.2(2) . . . . ?
C8 C9 C10 C15 106.7(2) . . . . ?
C9 O2 C16 C17 -178.2(2) . . . . ?
C9 O2 C16 C21 2.1(3) . . . . ?
C9 C10 C11 C12 177.7(2) . . . . ?
C9 C10 C15 C14 -177.8(2) . . . . ?
C10 C11 C12 C13 0.3(4) . . . . ?
C11 C10 C15 C14 1.1(4) . . . . ?
C11 C12 C13 C14 0.9(4) . . . . ?
C12 C13 C14 C15 -1.1(4) . . . . ?
C13 C14 C15 C10 0.0(4) . . . . ?
C15 C10 C11 C12 -1.3(4) . . . . ?
C16 O2 C9 C8 154.40(18) . . . . ?
C16 O2 C9 C10 -83.2(2) . . . . ?
C16 C17 C18 C19 -0.3(6) . . . . ?
C17 C16 C21 C20 0.4(5) . . . . ?
C17 C18 C19 C20 0.8(6) . . . . ?
C18 C19 C20 C21 -0.6(6) . . . . ?
C19 C20 C21 C16 0.0(5) . . . . ?
C21 C16 C17 C18 -0.3(5) . . . . ?
C22 S1 N1 C7 -106.4(2) . . . . ?
C22 S1 N1 C29 69.7(2) . . . . ?
C22 C23 C24 C25 0.3(4) . . . . ?
C23 C22 C27 C26 -4.6(5) . . . . ?
C23 C24 C25 C26 -4.3(4) . . . . ?
C23 C24 C25 C28 177.1(3) . . . . ?
C24 C25 C26 C27 3.8(5) . . . . ?
C25 C26 C27 C22 0.5(5) . . . . ?
C27 C22 C23 C24 4.3(4) . . . . ?
C28 C25 C26 C27 -177.5(3) . . . . ?
C29 N1 C7 C6 -67.2(3) . . . . ?
C29 N1 C7 C8 106.1(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.401
_oxdiff_exptl_absorpt_empirical_full_min 0.723
