# Electronic Supplementary Material (ESI) for Organic & Biomolecular Chemistry.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# 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_lyx620
_database_code_depnum_ccdc_archive 'CCDC 1977462'
loop_
_audit_author_name
_audit_author_address
'YANG YUANYONG'
;GUIZHOU MEDICAL UNIVERSITY
China
;
_audit_update_record             
;
2020-01-14 deposited with the CCDC.	2020-05-26 downloaded from the CCDC.
;
_audit_creation_date             2019-12-09
_audit_creation_method           
;
Olex2 1.3-alpha
(compiled Nov 21 2019 18:26:39 for OlexSys, GUI svn.r6003)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C32 H29 N O S'
_chemical_formula_sum            'C32 H29 N O S'
_chemical_formula_weight         475.62
_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 0.0181 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'

_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                   9.25182(19)
_cell_length_b                   14.2225(3)
_cell_length_c                   10.38203(19)
_cell_angle_alpha                90
_cell_angle_beta                 106.464(2)
_cell_angle_gamma                90
_cell_volume                     1310.09(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    3749
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      73.3640
_cell_measurement_theta_min      5.4150
_shelx_estimated_absorpt_T_max   0.905
_shelx_estimated_absorpt_T_min   0.862
_exptl_absorpt_coefficient_mu    1.274
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.80494
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43f (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.206
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             504
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.08
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0187
_diffrn_reflns_av_unetI/netI     0.0259
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.971
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            4890
_diffrn_reflns_point_group_measured_fraction_full 0.709
_diffrn_reflns_point_group_measured_fraction_max 0.678
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.527
_diffrn_reflns_theta_min         4.441
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2684
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.971
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -57.00  -2.00   1.00    1.00    --  -40.98 125.00-120.00   55
  2  ω     18.00 113.00   1.00    1.00    --   40.98  38.00-180.00   95
  3  ω    131.00 175.00   1.00    1.00    --  106.95 125.00-120.00   44
  4  ω    102.00 140.00   1.00    1.00    --  106.95 125.00 -30.00   38
  5  ω     74.00 135.00   1.00    1.00    --  106.95 -30.00   0.00   61
  6  ω    106.00 132.00   1.00    1.00    --  106.95 -61.00  90.00   26
  7  ω     34.00 127.00   1.00    1.00    --  106.95 -30.00-120.00   93
  8  ω     48.00 119.00   1.00    1.00    --  106.95-125.00-150.00   71
  9  ω     27.00  85.00   1.00    1.00    --  106.95 -15.00-180.00   58
 10  ω    -95.00  -4.00   1.00    1.00    --  -40.98 125.00 150.00   91
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0588680000
_diffrn_orient_matrix_UB_12      0.0002194000
_diffrn_orient_matrix_UB_13      0.1248547000
_diffrn_orient_matrix_UB_21      -0.1427104000
_diffrn_orient_matrix_UB_22      -0.0530276000
_diffrn_orient_matrix_UB_23      -0.0797227000
_diffrn_orient_matrix_UB_31      0.0798877000
_diffrn_orient_matrix_UB_32      -0.0942947000
_diffrn_orient_matrix_UB_33      0.0446051000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.340
_reflns_Friedel_fraction_full    0.393
_reflns_Friedel_fraction_max     0.359
_reflns_number_gt                3452
_reflns_number_total             3578
_reflns_odcompleteness_completeness 99.92
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         0.157
_refine_diff_density_min         -0.188
_refine_diff_density_rms         0.035
_refine_ls_abs_structure_details 
;
 Flack x determined using 844 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.052(17)
_refine_ls_extinction_coef       0.0149(12)
_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   1.056
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     326
_refine_ls_number_reflns         3578
_refine_ls_number_restraints     8
_refine_ls_R_factor_all          0.0369
_refine_ls_R_factor_gt           0.0360
_refine_ls_restrained_S_all      1.065
_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)+(0.0680P)²+0.0028P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1005
_refine_ls_wR_factor_ref         0.1027
_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. Rigid bond restraints
 C3, C4
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
3. Uiso/Uaniso restraints and constraints
C3 \\sim C4: within 2A with sigma of 0.002 and sigma for terminal atoms of
0.004 within 2A
4.a Ternary CH refined with riding coordinates:
 C15(H15)
4.b Secondary CH2 refined with riding coordinates:
 C23(H23A,H23B), C7(H7A,H7B)
4.c Aromatic/amide H refined with riding coordinates:
 C22(H22), C21(H21), C30(H30), C18(H18), C24(H24), C20(H20), C13(H13), C9(H9),
 C2(H2), C19(H19), C29(H29), C6(H6), C27(H27), C12(H12), C28(H28), C3(H3),
 C10(H10), C5(H5), C4(H4)
4.d Idealised Me refined as rotating group:
 C14(H14A,H14B,H14C)
;
_atom_sites_solution_hydrogens   mixed
_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 0.49541(8) 0.51741(6) 0.55919(7) 0.0754(3) Uani 1 1 d . . . . .
O1 O 0.8140(2) 0.50350(17) 0.98319(16) 0.0730(6) Uani 1 1 d . . . . .
N1 N 0.6649(2) 0.43705(15) 0.79406(18) 0.0493(4) Uani 1 1 d . . . . .
C1 C 0.5251(3) 0.3036(2) 0.8545(2) 0.0570(6) Uani 1 1 d . . . . .
C22 C 0.9679(2) 0.30548(18) 0.7699(2) 0.0502(5) Uani 1 1 d . . . . .
H22 H 1.022749 0.359600 0.801833 0.060 Uiso 1 1 calc R U . . .
C17 C 0.8348(2) 0.31238(15) 0.66559(19) 0.0423(4) Uani 1 1 d . . . . .
C16 C 0.7701(2) 0.40731(16) 0.60315(19) 0.0430(4) Uani 1 1 d . . . . .
C23 C 0.7207(3) 0.40085(19) 0.4475(2) 0.0530(5) Uani 1 1 d . . . . .
H23A H 0.627523 0.365298 0.420211 0.064 Uiso 1 1 calc R U . . .
H23B H 0.698562 0.463955 0.411913 0.064 Uiso 1 1 calc R U . . .
C32 C 0.7859(3) 0.48804(18) 0.8621(2) 0.0518(5) Uani 1 1 d . . . . .
C8 C 0.5701(3) 0.6245(2) 0.6388(3) 0.0658(7) Uani 1 1 d . . . . .
C15 C 0.6267(3) 0.42455(17) 0.6496(2) 0.0482(5) Uani 1 1 d . . . . .
H15 H 0.569324 0.365742 0.631097 0.058 Uiso 1 1 calc R U . . .
C31 C 0.8873(3) 0.52371(17) 0.78375(19) 0.0476(5) Uani 1 1 d . . . . .
C21 C 1.0199(3) 0.21910(19) 0.8269(3) 0.0594(6) Uani 1 1 d . . . . .
H21 H 1.107738 0.216441 0.897779 0.071 Uiso 1 1 calc R U . . .
C26 C 0.8794(3) 0.48674(16) 0.6562(2) 0.0463(5) Uani 1 1 d . . . . .
C30 C 0.9896(4) 0.5939(2) 0.8388(3) 0.0636(7) Uani 1 1 d . . . . .
H30 H 0.993448 0.617911 0.923023 0.076 Uiso 1 1 calc R U . . .
C18 C 0.7580(3) 0.22922(18) 0.6205(2) 0.0551(6) Uani 1 1 d . . . . .
H18 H 0.668442 0.231440 0.551447 0.066 Uiso 1 1 calc R U . . .
C24 C 0.8299(4) 0.3572(2) 0.3828(2) 0.0624(6) Uani 1 1 d . . . . .
H24 H 0.887100 0.306525 0.425919 0.075 Uiso 1 1 calc R U . . .
C20 C 0.9436(3) 0.13772(19) 0.7801(3) 0.0612(6) Uani 1 1 d . . . . .
H20 H 0.979546 0.079920 0.817640 0.073 Uiso 1 1 calc R U . . .
C13 C 0.5374(4) 0.6530(2) 0.7555(3) 0.0724(8) Uani 1 1 d . . . . .
H13 H 0.477591 0.615236 0.792758 0.087 Uiso 1 1 calc R U . . .
C7 C 0.5515(3) 0.4085(2) 0.8599(3) 0.0644(7) Uani 1 1 d . . . . .
H7A H 0.457282 0.440074 0.816917 0.077 Uiso 1 1 calc R U . . .
H7B H 0.583760 0.428365 0.953056 0.077 Uiso 1 1 calc R U . . .
C9 C 0.6546(4) 0.6837(3) 0.5842(3) 0.0809(10) Uani 1 1 d . . . . .
H9 H 0.676542 0.666620 0.505338 0.097 Uiso 1 1 calc R U . . .
C2 C 0.3869(3) 0.2655(3) 0.7861(3) 0.0732(8) Uani 1 1 d . . . . .
H2 H 0.308612 0.304954 0.741225 0.088 Uiso 1 1 calc R U . . .
C19 C 0.8120(4) 0.14343(18) 0.6759(3) 0.0636(7) Uani 1 1 d . . . . .
H19 H 0.759211 0.088822 0.642696 0.076 Uiso 1 1 calc R U . . .
C29 C 1.0859(4) 0.6287(2) 0.7705(3) 0.0754(8) Uani 1 1 d . . . . .
H29 H 1.154476 0.675881 0.808136 0.090 Uiso 1 1 calc R U . . .
C6 C 0.6392(3) 0.2423(2) 0.9177(3) 0.0685(7) Uani 1 1 d . . . . .
H6 H 0.733630 0.266091 0.962858 0.082 Uiso 1 1 calc R U . . .
C27 C 0.9784(3) 0.5227(2) 0.5893(2) 0.0614(6) Uani 1 1 d . . . . .
H27 H 0.976231 0.498921 0.505359 0.074 Uiso 1 1 calc R U . . .
C12 C 0.5929(4) 0.7365(2) 0.8163(4) 0.0829(9) Uani 1 1 d . . . . .
H12 H 0.572351 0.753423 0.895853 0.099 Uiso 1 1 calc R U . . .
C25 C 0.8501(5) 0.3861(3) 0.2681(3) 0.0829(10) Uani 1 1 d . . . . .
C28 C 1.0791(4) 0.5927(2) 0.6452(3) 0.0764(9) Uani 1 1 d . . . . .
H28 H 1.143345 0.615986 0.598349 0.092 Uiso 1 1 calc R U . . .
C11 C 0.6782(5) 0.7959(3) 0.7624(4) 0.0859(10) Uani 1 1 d . . . . .
C3 C 0.3643(4) 0.1688(3) 0.7841(4) 0.0837(8) Uani 1 1 d . U . . .
H3 H 0.270706 0.144266 0.738430 0.100 Uiso 1 1 calc R U . . .
C10 C 0.7071(5) 0.7678(3) 0.6447(4) 0.0910(11) Uani 1 1 d . . . . .
H10 H 0.763398 0.806811 0.605491 0.109 Uiso 1 1 calc R U . . .
C5 C 0.6154(5) 0.1465(3) 0.9151(3) 0.0811(9) Uani 1 1 d . . . . .
H5 H 0.693521 0.106688 0.959022 0.097 Uiso 1 1 calc R U . . .
C4 C 0.4781(4) 0.1094(3) 0.8485(4) 0.0829(8) Uani 1 1 d . U . . .
H4 H 0.462338 0.044797 0.847093 0.099 Uiso 1 1 calc R U . . .
C14 C 0.7401(8) 0.8877(3) 0.8324(7) 0.1343(19) Uani 1 1 d . . . . .
H14A H 0.687178 0.903306 0.896794 0.201 Uiso 1 1 calc R U . . .
H14B H 0.726747 0.937033 0.767065 0.201 Uiso 1 1 calc R U . . .
H14C H 0.845514 0.880406 0.877566 0.201 Uiso 1 1 calc R U . . .
H25A H 0.921(4) 0.354(3) 0.229(4) 0.083(10) Uiso 1 1 d . . . . .
H25B H 0.793(5) 0.446(3) 0.222(4) 0.108(14) Uiso 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
S1 C8 1.777(3) . ?
S1 C15 1.859(2) . ?
O1 C32 1.229(3) . ?
N1 C32 1.353(3) . ?
N1 C15 1.451(3) . ?
N1 C7 1.463(3) . ?
C1 C7 1.510(4) . ?
C1 C2 1.385(4) . ?
C1 C6 1.383(4) . ?
C22 H22 0.9300 . ?
C22 C17 1.394(3) . ?
C22 C21 1.389(3) . ?
C17 C16 1.543(3) . ?
C17 C18 1.391(3) . ?
C16 C23 1.553(3) . ?
C16 C15 1.554(3) . ?
C16 C26 1.512(3) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C23 C24 1.498(4) . ?
C32 C31 1.494(3) . ?
C8 C13 1.389(4) . ?
C8 C9 1.377(5) . ?
C15 H15 0.9800 . ?
C31 C26 1.407(3) . ?
C31 C30 1.383(4) . ?
C21 H21 0.9300 . ?
C21 C20 1.371(4) . ?
C26 C27 1.394(3) . ?
C30 H30 0.9300 . ?
C30 C29 1.379(4) . ?
C18 H18 0.9300 . ?
C18 C19 1.380(4) . ?
C24 H24 0.9300 . ?
C24 C25 1.322(4) . ?
C20 H20 0.9300 . ?
C20 C19 1.383(4) . ?
C13 H13 0.9300 . ?
C13 C12 1.375(5) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C9 H9 0.9300 . ?
C9 C10 1.374(6) . ?
C2 H2 0.9300 . ?
C2 C3 1.390(5) . ?
C19 H19 0.9300 . ?
C29 H29 0.9300 . ?
C29 C28 1.382(4) . ?
C6 H6 0.9300 . ?
C6 C5 1.379(4) . ?
C27 H27 0.9300 . ?
C27 C28 1.374(4) . ?
C12 H12 0.9300 . ?
C12 C11 1.378(5) . ?
C25 H25A 0.98(4) . ?
C25 H25B 1.05(5) . ?
C28 H28 0.9300 . ?
C11 C10 1.382(5) . ?
C11 C14 1.525(6) . ?
C3 H3 0.9300 . ?
C3 C4 1.367(6) . ?
C10 H10 0.9300 . ?
C5 H5 0.9300 . ?
C5 C4 1.368(5) . ?
C4 H4 0.9300 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 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
C8 S1 C15 105.17(12) . . ?
C32 N1 C15 121.91(19) . . ?
C32 N1 C7 120.12(19) . . ?
C15 N1 C7 116.9(2) . . ?
C2 C1 C7 121.4(3) . . ?
C2 C1 C6 117.8(3) . . ?
C6 C1 C7 120.8(3) . . ?
C17 C22 H22 119.5 . . ?
C21 C22 H22 119.5 . . ?
C21 C22 C17 121.1(2) . . ?
C22 C17 C16 122.7(2) . . ?
C18 C17 C22 117.1(2) . . ?
C18 C17 C16 120.16(18) . . ?
C17 C16 C23 110.50(17) . . ?
C17 C16 C15 105.73(16) . . ?
C23 C16 C15 107.90(18) . . ?
C26 C16 C17 111.15(17) . . ?
C26 C16 C23 113.12(18) . . ?
C26 C16 C15 108.09(18) . . ?
C16 C23 H23A 108.0 . . ?
C16 C23 H23B 108.0 . . ?
H23A C23 H23B 107.3 . . ?
C24 C23 C16 117.0(2) . . ?
C24 C23 H23A 108.0 . . ?
C24 C23 H23B 108.0 . . ?
O1 C32 N1 122.3(2) . . ?
O1 C32 C31 120.9(2) . . ?
N1 C32 C31 116.86(18) . . ?
C13 C8 S1 120.2(3) . . ?
C9 C8 S1 121.6(2) . . ?
C9 C8 C13 118.0(3) . . ?
S1 C15 H15 105.5 . . ?
N1 C15 S1 111.58(16) . . ?
N1 C15 C16 111.16(18) . . ?
N1 C15 H15 105.5 . . ?
C16 C15 S1 116.64(15) . . ?
C16 C15 H15 105.5 . . ?
C26 C31 C32 120.8(2) . . ?
C30 C31 C32 118.8(2) . . ?
C30 C31 C26 120.4(2) . . ?
C22 C21 H21 119.5 . . ?
C20 C21 C22 121.0(2) . . ?
C20 C21 H21 119.5 . . ?
C31 C26 C16 118.23(19) . . ?
C27 C26 C16 123.9(2) . . ?
C27 C26 C31 117.7(2) . . ?
C31 C30 H30 119.6 . . ?
C29 C30 C31 120.9(2) . . ?
C29 C30 H30 119.6 . . ?
C17 C18 H18 119.3 . . ?
C19 C18 C17 121.4(2) . . ?
C19 C18 H18 119.3 . . ?
C23 C24 H24 118.0 . . ?
C25 C24 C23 124.1(3) . . ?
C25 C24 H24 118.0 . . ?
C21 C20 H20 120.7 . . ?
C21 C20 C19 118.6(2) . . ?
C19 C20 H20 120.7 . . ?
C8 C13 H13 119.8 . . ?
C12 C13 C8 120.5(3) . . ?
C12 C13 H13 119.8 . . ?
N1 C7 C1 112.8(2) . . ?
N1 C7 H7A 109.0 . . ?
N1 C7 H7B 109.0 . . ?
C1 C7 H7A 109.0 . . ?
C1 C7 H7B 109.0 . . ?
H7A C7 H7B 107.8 . . ?
C8 C9 H9 119.6 . . ?
C10 C9 C8 120.9(3) . . ?
C10 C9 H9 119.6 . . ?
C1 C2 H2 119.8 . . ?
C1 C2 C3 120.5(3) . . ?
C3 C2 H2 119.8 . . ?
C18 C19 C20 120.8(2) . . ?
C18 C19 H19 119.6 . . ?
C20 C19 H19 119.6 . . ?
C30 C29 H29 120.4 . . ?
C30 C29 C28 119.1(3) . . ?
C28 C29 H29 120.4 . . ?
C1 C6 H6 119.4 . . ?
C5 C6 C1 121.1(3) . . ?
C5 C6 H6 119.4 . . ?
C26 C27 H27 119.4 . . ?
C28 C27 C26 121.2(2) . . ?
C28 C27 H27 119.4 . . ?
C13 C12 H12 119.2 . . ?
C13 C12 C11 121.7(3) . . ?
C11 C12 H12 119.2 . . ?
C24 C25 H25A 121(2) . . ?
C24 C25 H25B 119(2) . . ?
H25A C25 H25B 120(3) . . ?
C29 C28 H28 119.6 . . ?
C27 C28 C29 120.7(3) . . ?
C27 C28 H28 119.6 . . ?
C12 C11 C10 117.3(4) . . ?
C12 C11 C14 120.8(4) . . ?
C10 C11 C14 121.9(4) . . ?
C2 C3 H3 119.6 . . ?
C4 C3 C2 120.8(3) . . ?
C4 C3 H3 119.6 . . ?
C9 C10 C11 121.6(4) . . ?
C9 C10 H10 119.2 . . ?
C11 C10 H10 119.2 . . ?
C6 C5 H5 119.6 . . ?
C4 C5 C6 120.8(4) . . ?
C4 C5 H5 119.6 . . ?
C3 C4 H4 120.5 . . ?
C5 C4 C3 119.0(4) . . ?
C5 C4 H4 120.5 . . ?
C11 C14 H14A 109.5 . . ?
C11 C14 H14B 109.5 . . ?
C11 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 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
S1 C8 C13 C12 -178.9(3) . . . . ?
S1 C8 C9 C10 177.7(3) . . . . ?
O1 C32 C31 C26 163.2(2) . . . . ?
O1 C32 C31 C30 -16.7(4) . . . . ?
N1 C32 C31 C26 -15.6(3) . . . . ?
N1 C32 C31 C30 164.5(2) . . . . ?
C1 C2 C3 C4 -0.5(5) . . . . ?
C1 C6 C5 C4 0.6(5) . . . . ?
C22 C17 C16 C23 134.2(2) . . . . ?
C22 C17 C16 C15 -109.3(2) . . . . ?
C22 C17 C16 C26 7.8(3) . . . . ?
C22 C17 C18 C19 -0.5(4) . . . . ?
C22 C21 C20 C19 -0.9(4) . . . . ?
C17 C22 C21 C20 1.5(4) . . . . ?
C17 C16 C23 C24 -47.4(3) . . . . ?
C17 C16 C15 S1 -165.36(14) . . . . ?
C17 C16 C15 N1 65.2(2) . . . . ?
C17 C16 C26 C31 -79.5(2) . . . . ?
C17 C16 C26 C27 97.2(3) . . . . ?
C17 C18 C19 C20 1.1(4) . . . . ?
C16 C17 C18 C19 -179.0(2) . . . . ?
C16 C23 C24 C25 -143.0(3) . . . . ?
C16 C26 C27 C28 -177.5(3) . . . . ?
C23 C16 C15 S1 -47.1(2) . . . . ?
C23 C16 C15 N1 -176.6(2) . . . . ?
C23 C16 C26 C31 155.5(2) . . . . ?
C23 C16 C26 C27 -27.7(3) . . . . ?
C32 N1 C15 S1 -91.0(2) . . . . ?
C32 N1 C15 C16 41.0(3) . . . . ?
C32 N1 C7 C1 -124.9(3) . . . . ?
C32 C31 C26 C16 -2.4(3) . . . . ?
C32 C31 C26 C27 -179.4(2) . . . . ?
C32 C31 C30 C29 179.7(3) . . . . ?
C8 S1 C15 N1 45.3(2) . . . . ?
C8 S1 C15 C16 -83.93(18) . . . . ?
C8 C13 C12 C11 2.0(5) . . . . ?
C8 C9 C10 C11 0.4(6) . . . . ?
C15 S1 C8 C13 -83.6(2) . . . . ?
C15 S1 C8 C9 99.8(2) . . . . ?
C15 N1 C32 O1 175.7(2) . . . . ?
C15 N1 C32 C31 -5.5(3) . . . . ?
C15 N1 C7 C1 66.8(3) . . . . ?
C15 C16 C23 C24 -162.6(2) . . . . ?
C15 C16 C26 C31 36.1(3) . . . . ?
C15 C16 C26 C27 -147.2(2) . . . . ?
C31 C26 C27 C28 -0.7(4) . . . . ?
C31 C30 C29 C28 0.1(5) . . . . ?
C21 C22 C17 C16 177.7(2) . . . . ?
C21 C22 C17 C18 -0.8(3) . . . . ?
C21 C20 C19 C18 -0.3(4) . . . . ?
C26 C16 C23 C24 77.9(3) . . . . ?
C26 C16 C15 S1 75.54(19) . . . . ?
C26 C16 C15 N1 -53.9(2) . . . . ?
C26 C31 C30 C29 -0.2(4) . . . . ?
C26 C27 C28 C29 0.6(5) . . . . ?
C30 C31 C26 C16 177.5(2) . . . . ?
C30 C31 C26 C27 0.5(4) . . . . ?
C30 C29 C28 C27 -0.3(6) . . . . ?
C18 C17 C16 C23 -47.4(3) . . . . ?
C18 C17 C16 C15 69.1(2) . . . . ?
C18 C17 C16 C26 -173.8(2) . . . . ?
C13 C8 C9 C10 1.0(5) . . . . ?
C13 C12 C11 C10 -0.5(5) . . . . ?
C13 C12 C11 C14 -179.3(4) . . . . ?
C7 N1 C32 O1 7.9(4) . . . . ?
C7 N1 C32 C31 -173.3(2) . . . . ?
C7 N1 C15 S1 77.1(2) . . . . ?
C7 N1 C15 C16 -150.8(2) . . . . ?
C7 C1 C2 C3 -179.0(3) . . . . ?
C7 C1 C6 C5 179.0(3) . . . . ?
C9 C8 C13 C12 -2.2(4) . . . . ?
C2 C1 C7 N1 -116.2(3) . . . . ?
C2 C1 C6 C5 -1.2(4) . . . . ?
C2 C3 C4 C5 -0.2(5) . . . . ?
C6 C1 C7 N1 63.6(3) . . . . ?
C6 C1 C2 C3 1.2(4) . . . . ?
C6 C5 C4 C3 0.1(5) . . . . ?
C12 C11 C10 C9 -0.7(6) . . . . ?
C14 C11 C10 C9 178.0(4) . . . . ?

_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
;
_oxdiff_exptl_absorpt_empirical_full_max 1.271
_oxdiff_exptl_absorpt_empirical_full_min 0.817
