# Electronic Supplementary Material (ESI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 2021

####################################################################### 
# 
# 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_K255
_database_code_depnum_ccdc_archive 'CCDC 2027692'
loop_
_audit_author_name
_audit_author_address
'Mei guangjian'
;JiangSu normal universtiy
China
;
_audit_update_record             
;
2020-09-07 deposited with the CCDC.	2021-01-05 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C35 H32 F N2 O3 S'
_chemical_formula_weight         579.68

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'
F F 0.0171 0.0103 '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'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'

_shelx_space_group_comment       
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   10.8396(7)
_cell_length_b                   14.8000(10)
_cell_length_c                   20.0419(13)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3215.2(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9929
_cell_measurement_theta_min      2.54
_cell_measurement_theta_max      28.19

_exptl_crystal_description       Block
_exptl_crystal_colour            Colourless
_exptl_crystal_density_meas      'Not Measured'
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_density_diffrn    1.198
_exptl_crystal_F_000             1220
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.340
_exptl_crystal_size_mid          0.272
_exptl_crystal_size_min          0.051
_exptl_absorpt_coefficient_mu    0.142
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.5968
_exptl_absorpt_correction_T_max  0.7459
_exptl_absorpt_process_details   'Sadabs, (Sheldrick 2012)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            46293
_diffrn_reflns_av_unetI/netI     0.0755
_diffrn_reflns_av_R_equivalents  0.0911
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         2.753
_diffrn_reflns_theta_max         29.756
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             9075
_reflns_number_gt                5238
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.800
_reflns_Friedel_fraction_max     0.988
_reflns_Friedel_fraction_full    0.999

_reflns_special_details          
; 
 Reflections were merged by SHELXL according to the crystal 
 class for the calculation of statistics and refinement. 
  
 _reflns_Friedel_fraction is defined as the number of unique 
 Friedel pairs measured divided by the number that would be 
 possible theoretically, ignoring centric projections and 
 systematic absences. 
;

_computing_bruker_data_scaling   'SADABS V2012/1 (Bruker AXS Inc.)'
_computing_cell_refinement       'APEX3 v2016.1-0 (Bruker AXS)'
_computing_data_collection       'APEX3 (Bruker AXS)'
_computing_data_reduction        'SAINT V8.32B (Bruker AXS Inc., 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL--2014 (Sheldrick 2014)'
_computing_structure_solution    'SHELXT--(Sheldrick 2015)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0962P)²+0.7815P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     Dual-space
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     'SHELXL-2016/6 (Sheldrick 2016)'
_refine_ls_extinction_coef       0.025(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_abs_structure_details 
; 
 Flack x determined using 1722 quotients [(I+)-(I-)]/[(I+)+(I-)] 
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259). 
;
_refine_ls_abs_structure_Flack   -0.03(5)
_chemical_absolute_configuration ad
_refine_ls_number_reflns         9075
_refine_ls_number_parameters     409
_refine_ls_number_restraints     49
_refine_ls_R_factor_all          0.1416
_refine_ls_R_factor_gt           0.0703
_refine_ls_wR_factor_ref         0.2051
_refine_ls_wR_factor_gt          0.1644
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_restrained_S_all      1.070
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 0.41391(12) 0.74131(8) 0.21832(6) 0.0467(3) Uani 1 1 d . . . . .
F1 F 0.0054(3) 0.9670(3) 0.42291(18) 0.0738(10) Uani 1 1 d . . . . .
O1 O 0.4101(3) 0.4890(2) 0.36007(17) 0.0435(8) Uani 1 1 d . . . . .
O2 O 0.5422(3) 0.7627(2) 0.21911(17) 0.0536(9) Uani 1 1 d . . . . .
O3 O 0.3753(3) 0.6690(2) 0.17527(17) 0.0504(9) Uani 1 1 d . . . . .
N1 N 0.4746(4) 1.0060(3) 0.3321(2) 0.0470(10) Uani 1 1 d . . . . .
H1 H 0.521322 1.052651 0.322066 0.056 Uiso 1 1 calc R U . . .
N2 N 0.3639(4) 0.7134(3) 0.2940(2) 0.0428(9) Uani 1 1 d . . . . .
C1 C 0.3540(5) 1.0101(3) 0.3542(2) 0.0436(11) Uani 1 1 d . . . . .
C2 C 0.2786(6) 1.0847(4) 0.3661(3) 0.0562(14) Uani 1 1 d . . . . .
H2 H 0.307362 1.144526 0.358831 0.067 Uiso 1 1 calc R U . . .
C3 C 0.1595(6) 1.0680(4) 0.3889(3) 0.0600(15) Uani 1 1 d . . . . .
H3 H 0.104839 1.116659 0.398123 0.072 Uiso 1 1 calc R U . . .
C4 C 0.1220(5) 0.9794(4) 0.3981(3) 0.0563(14) Uani 1 1 d . . . . .
C5 C 0.1922(5) 0.9046(4) 0.3864(2) 0.0474(12) Uani 1 1 d . . . . .
H5 H 0.161390 0.845198 0.392984 0.057 Uiso 1 1 calc R U . . .
C6 C 0.3133(4) 0.9210(3) 0.3638(2) 0.0397(10) Uani 1 1 d . . . . .
C7 C 0.4147(5) 0.8625(3) 0.3472(2) 0.0396(10) Uani 1 1 d . . . . .
C8 C 0.5091(5) 0.9181(3) 0.3285(2) 0.0423(11) Uani 1 1 d . . . . .
H8 H 0.588260 0.897890 0.314723 0.051 Uiso 1 1 calc R U . . .
C9 C 0.4154(4) 0.7616(3) 0.3547(2) 0.0374(9) Uani 1 1 d . . . . .
H9 H 0.356989 0.747992 0.391975 0.045 Uiso 1 1 calc R U . . .
C10 C 0.5417(4) 0.7240(3) 0.3770(2) 0.0402(10) Uani 1 1 d . . . . .
H10 H 0.601668 0.734326 0.339887 0.048 Uiso 1 1 calc R U . . .
C11 C 0.5881(4) 0.7747(3) 0.4378(2) 0.0395(10) Uani 1 1 d . . . . .
C12 C 0.6982(4) 0.8231(3) 0.4358(3) 0.0458(12) Uani 1 1 d . . . . .
H12 H 0.748026 0.820742 0.396843 0.055 Uiso 1 1 calc R U . . .
C13 C 0.7363(5) 0.8745(4) 0.4897(3) 0.0600(15) Uani 1 1 d . . . . .
H13 H 0.811092 0.907831 0.487301 0.072 Uiso 1 1 calc R U . . .
C14 C 0.6650(6) 0.8772(4) 0.5472(3) 0.0635(17) Uani 1 1 d . . . . .
H14 H 0.689641 0.913571 0.583894 0.076 Uiso 1 1 calc R U . . .
C15 C 0.5579(5) 0.8267(4) 0.5506(3) 0.0513(13) Uani 1 1 d . . . . .
H15 H 0.510504 0.826376 0.590422 0.062 Uiso 1 1 calc R U . . .
C16 C 0.5197(5) 0.7769(3) 0.4963(2) 0.0465(12) Uani 1 1 d . . . . .
H16 H 0.445157 0.743330 0.498951 0.056 Uiso 1 1 calc R U . . .
C17 C 0.5368(4) 0.6202(3) 0.3911(2) 0.0373(10) Uani 1 1 d . . . . .
H17 H 0.513912 0.611728 0.439067 0.045 Uiso 1 1 calc R U . . .
C18 C 0.6632(4) 0.5770(3) 0.3803(2) 0.0375(10) Uani 1 1 d . . . . .
C19 C 0.7248(5) 0.5367(4) 0.4326(3) 0.0487(12) Uani 1 1 d . . . . .
H19 H 0.687798 0.535212 0.475610 0.058 Uiso 1 1 calc R U . . .
C20 C 0.8406(5) 0.4979(4) 0.4231(3) 0.0577(14) Uani 1 1 d . . . . .
H20 H 0.881961 0.470423 0.459666 0.069 Uiso 1 1 calc R U . . .
C21 C 0.8956(5) 0.4992(4) 0.3613(3) 0.0516(13) Uani 1 1 d . . . . .
H21 H 0.974692 0.472934 0.354772 0.062 Uiso 1 1 calc R U . . .
C22 C 0.8337(4) 0.5395(3) 0.3087(3) 0.0466(12) Uani 1 1 d . . . . .
H22 H 0.870781 0.540814 0.265737 0.056 Uiso 1 1 calc R U . . .
C23 C 0.7188(4) 0.5777(3) 0.3179(2) 0.0410(10) Uani 1 1 d . . . . .
H23 H 0.677425 0.604777 0.281201 0.049 Uiso 1 1 calc R U . . .
C24 C 0.4385(4) 0.5789(3) 0.3499(2) 0.0396(10) Uani 1 1 d . . . . .
C25 C 0.3630(4) 0.6172(3) 0.3052(2) 0.0394(10) Uani 1 1 d . . . . .
C26 C 0.2779(4) 0.5486(3) 0.2825(3) 0.0448(11) Uani 1 1 d . . . . .
C27 C 0.1799(5) 0.5430(4) 0.2371(3) 0.0560(14) Uani 1 1 d . . . . .
H27 H 0.153215 0.594058 0.212293 0.067 Uiso 1 1 calc R U . . .
C28 C 0.1233(5) 0.4589(5) 0.2301(3) 0.0675(18) Uani 1 1 d . . . . .
H28 H 0.058197 0.452677 0.198670 0.081 Uiso 1 1 calc R U . . .
C29 C 0.1578(5) 0.3848(4) 0.2666(3) 0.0611(16) Uani 1 1 d . . . . .
H29 H 0.115554 0.329286 0.260247 0.073 Uiso 1 1 calc R U . . .
C30 C 0.2518(5) 0.3891(4) 0.3121(3) 0.0538(13) Uani 1 1 d . . . . .
H30 H 0.274824 0.338374 0.338363 0.065 Uiso 1 1 calc R U . . .
C31 C 0.3115(4) 0.4716(3) 0.3177(3) 0.0443(11) Uani 1 1 d . . . . .
C32 C 0.3288(6) 0.8375(4) 0.1966(3) 0.0646(16) Uani 1 1 d . . . . .
H32A H 0.345156 0.853019 0.149847 0.097 Uiso 1 1 calc R U . . .
H32B H 0.353058 0.888072 0.225263 0.097 Uiso 1 1 calc R U . . .
H32C H 0.240633 0.825215 0.202369 0.097 Uiso 1 1 calc R U . . .
C1S C -0.063(2) 1.2554(14) 0.4148(10) 0.137(4) Uani 0.5 1 d D U P A -1
H1SA H -0.093048 1.192997 0.414234 0.205 Uiso 0.5 1 calc R U P A -1
H1SB H 0.008061 1.260955 0.384787 0.205 Uiso 0.5 1 calc R U P A -1
H1SC H -0.128790 1.296072 0.399792 0.205 Uiso 0.5 1 calc R U P A -1
C2S C -0.024(2) 1.2809(13) 0.4858(10) 0.130(3) Uani 0.5 1 d D U P A -1
H2SA H -0.005828 1.223955 0.509752 0.157 Uiso 0.5 1 calc R U P A -1
H2SB H -0.097003 1.308067 0.507876 0.157 Uiso 0.5 1 calc R U P A -1
C3S C 0.0860(16) 1.3455(13) 0.4979(12) 0.128(3) Uani 0.5 1 d D U P A -1
H3SA H 0.086474 1.393660 0.463625 0.154 Uiso 0.5 1 calc R U P A -1
H3SB H 0.078250 1.374262 0.542282 0.154 Uiso 0.5 1 calc R U P A -1
C4S C 0.2068(15) 1.2911(13) 0.4943(11) 0.125(3) Uani 0.5 1 d D U P A -1
H4SA H 0.214043 1.260678 0.450438 0.150 Uiso 0.5 1 calc R U P A -1
H4SB H 0.208561 1.244472 0.529693 0.150 Uiso 0.5 1 calc R U P A -1
C5S C 0.3135(15) 1.3587(13) 0.5040(11) 0.123(3) Uani 0.5 1 d D U P A -1
H5SA H 0.318124 1.378044 0.551173 0.148 Uiso 0.5 1 calc R U P A -1
H5SB H 0.300514 1.412779 0.475781 0.148 Uiso 0.5 1 calc R U P A -1
C6S C 0.4350(17) 1.3091(13) 0.4832(10) 0.119(3) Uani 0.5 1 d D U P A -1
H6S1 H 0.505154 1.350175 0.488732 0.179 Uiso 0.5 1 calc R U P A -1
H6S2 H 0.446690 1.255785 0.511484 0.179 Uiso 0.5 1 calc R U P A -1
H6S3 H 0.429158 1.290368 0.436425 0.179 Uiso 0.5 1 calc R U P A -1


_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 O2 1.426(4) . ?
S1 O3 1.437(4) . ?
S1 N2 1.662(4) . ?
S1 C32 1.751(6) . ?
F1 C4 1.370(6) . ?
O1 C24 1.381(5) . ?
O1 C31 1.389(6) . ?
N1 C8 1.355(6) . ?
N1 C1 1.382(6) . ?
N1 H1 0.8800 . ?
N2 C25 1.443(6) . ?
N2 C9 1.517(6) . ?
C1 C2 1.394(7) . ?
C1 C6 1.404(7) . ?
C2 C3 1.392(8) . ?
C2 H2 0.9500 . ?
C3 C4 1.385(9) . ?
C3 H3 0.9500 . ?
C4 C5 1.364(7) . ?
C5 C6 1.409(7) . ?
C5 H5 0.9500 . ?
C6 C7 1.438(7) . ?
C7 C8 1.366(7) . ?
C7 C9 1.500(6) . ?
C8 H8 0.9500 . ?
C9 C10 1.544(7) . ?
C9 H9 1.0000 . ?
C10 C11 1.516(7) . ?
C10 C17 1.563(6) . ?
C10 H10 1.0000 . ?
C11 C16 1.388(7) . ?
C11 C12 1.392(7) . ?
C12 C13 1.384(8) . ?
C12 H12 0.9500 . ?
C13 C14 1.388(9) . ?
C13 H13 0.9500 . ?
C14 C15 1.383(9) . ?
C14 H14 0.9500 . ?
C15 C16 1.378(7) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C17 C24 1.480(6) . ?
C17 C18 1.527(6) . ?
C17 H17 1.0000 . ?
C18 C19 1.379(7) . ?
C18 C23 1.389(6) . ?
C19 C20 1.394(7) . ?
C19 H19 0.9500 . ?
C20 C21 1.376(8) . ?
C20 H20 0.9500 . ?
C21 C22 1.384(7) . ?
C21 H21 0.9500 . ?
C22 C23 1.381(7) . ?
C22 H22 0.9500 . ?
C23 H23 0.9500 . ?
C24 C25 1.339(7) . ?
C25 C26 1.445(7) . ?
C26 C31 1.389(7) . ?
C26 C27 1.401(7) . ?
C27 C28 1.395(9) . ?
C27 H27 0.9500 . ?
C28 C29 1.370(9) . ?
C28 H28 0.9500 . ?
C29 C30 1.368(8) . ?
C29 H29 0.9500 . ?
C30 C31 1.387(7) . ?
C30 H30 0.9500 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C1S C2S 1.533(14) . ?
C1S H1SA 0.9800 . ?
C1S H1SB 0.9800 . ?
C1S H1SC 0.9800 . ?
C2S C3S 1.548(14) . ?
C2S H2SA 0.9900 . ?
C2S H2SB 0.9900 . ?
C3S C4S 1.539(14) . ?
C3S H3SA 0.9900 . ?
C3S H3SB 0.9900 . ?
C4S C5S 1.541(14) . ?
C4S H4SA 0.9900 . ?
C4S H4SB 0.9900 . ?
C5S C6S 1.564(14) . ?
C5S H5SA 0.9900 . ?
C5S H5SB 0.9900 . ?
C6S H6S1 0.9800 . ?
C6S H6S2 0.9800 . ?
C6S H6S3 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
O2 S1 O3 117.1(2) . . ?
O2 S1 N2 111.3(2) . . ?
O3 S1 N2 105.5(2) . . ?
O2 S1 C32 109.6(3) . . ?
O3 S1 C32 107.6(3) . . ?
N2 S1 C32 104.9(3) . . ?
C24 O1 C31 105.1(4) . . ?
C8 N1 C1 108.7(4) . . ?
C8 N1 H1 125.6 . . ?
C1 N1 H1 125.6 . . ?
C25 N2 C9 110.0(4) . . ?
C25 N2 S1 112.9(3) . . ?
C9 N2 S1 119.7(3) . . ?
N1 C1 C2 130.1(5) . . ?
N1 C1 C6 107.4(4) . . ?
C2 C1 C6 122.4(5) . . ?
C3 C2 C1 117.4(5) . . ?
C3 C2 H2 121.3 . . ?
C1 C2 H2 121.3 . . ?
C4 C3 C2 118.9(5) . . ?
C4 C3 H3 120.5 . . ?
C2 C3 H3 120.5 . . ?
C5 C4 F1 117.9(5) . . ?
C5 C4 C3 125.6(5) . . ?
F1 C4 C3 116.5(5) . . ?
C4 C5 C6 115.8(5) . . ?
C4 C5 H5 122.1 . . ?
C6 C5 H5 122.1 . . ?
C1 C6 C5 119.9(4) . . ?
C1 C6 C7 107.1(4) . . ?
C5 C6 C7 133.1(5) . . ?
C8 C7 C6 105.8(4) . . ?
C8 C7 C9 128.6(4) . . ?
C6 C7 C9 125.4(4) . . ?
N1 C8 C7 110.9(4) . . ?
N1 C8 H8 124.5 . . ?
C7 C8 H8 124.5 . . ?
C7 C9 N2 112.7(4) . . ?
C7 C9 C10 113.1(4) . . ?
N2 C9 C10 112.9(4) . . ?
C7 C9 H9 105.8 . . ?
N2 C9 H9 105.8 . . ?
C10 C9 H9 105.8 . . ?
C11 C10 C9 110.5(4) . . ?
C11 C10 C17 110.6(4) . . ?
C9 C10 C17 112.1(4) . . ?
C11 C10 H10 107.8 . . ?
C9 C10 H10 107.8 . . ?
C17 C10 H10 107.8 . . ?
C16 C11 C12 118.0(4) . . ?
C16 C11 C10 120.8(4) . . ?
C12 C11 C10 121.1(4) . . ?
C13 C12 C11 121.1(5) . . ?
C13 C12 H12 119.4 . . ?
C11 C12 H12 119.4 . . ?
C12 C13 C14 119.8(5) . . ?
C12 C13 H13 120.1 . . ?
C14 C13 H13 120.1 . . ?
C15 C14 C13 119.5(5) . . ?
C15 C14 H14 120.2 . . ?
C13 C14 H14 120.2 . . ?
C16 C15 C14 120.2(5) . . ?
C16 C15 H15 119.9 . . ?
C14 C15 H15 119.9 . . ?
C15 C16 C11 121.3(5) . . ?
C15 C16 H16 119.4 . . ?
C11 C16 H16 119.4 . . ?
C24 C17 C18 113.2(4) . . ?
C24 C17 C10 109.2(4) . . ?
C18 C17 C10 110.8(4) . . ?
C24 C17 H17 107.8 . . ?
C18 C17 H17 107.8 . . ?
C10 C17 H17 107.8 . . ?
C19 C18 C23 118.5(4) . . ?
C19 C18 C17 120.5(4) . . ?
C23 C18 C17 120.9(4) . . ?
C18 C19 C20 120.7(5) . . ?
C18 C19 H19 119.7 . . ?
C20 C19 H19 119.7 . . ?
C21 C20 C19 120.5(5) . . ?
C21 C20 H20 119.7 . . ?
C19 C20 H20 119.7 . . ?
C20 C21 C22 118.8(5) . . ?
C20 C21 H21 120.6 . . ?
C22 C21 H21 120.6 . . ?
C23 C22 C21 120.8(5) . . ?
C23 C22 H22 119.6 . . ?
C21 C22 H22 119.6 . . ?
C22 C23 C18 120.6(5) . . ?
C22 C23 H23 119.7 . . ?
C18 C23 H23 119.7 . . ?
C25 C24 O1 111.7(4) . . ?
C25 C24 C17 129.7(4) . . ?
O1 C24 C17 118.5(4) . . ?
C24 C25 N2 121.2(4) . . ?
C24 C25 C26 107.7(4) . . ?
N2 C25 C26 130.5(4) . . ?
C31 C26 C27 118.7(5) . . ?
C31 C26 C25 104.4(4) . . ?
C27 C26 C25 136.9(5) . . ?
C28 C27 C26 116.9(6) . . ?
C28 C27 H27 121.6 . . ?
C26 C27 H27 121.6 . . ?
C29 C28 C27 122.6(5) . . ?
C29 C28 H28 118.7 . . ?
C27 C28 H28 118.7 . . ?
C30 C29 C28 121.5(5) . . ?
C30 C29 H29 119.2 . . ?
C28 C29 H29 119.2 . . ?
C29 C30 C31 116.2(6) . . ?
C29 C30 H30 121.9 . . ?
C31 C30 H30 121.9 . . ?
C30 C31 O1 124.8(5) . . ?
C30 C31 C26 124.0(5) . . ?
O1 C31 C26 111.1(4) . . ?
S1 C32 H32A 109.5 . . ?
S1 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
S1 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C2S C1S H1SA 109.5 . . ?
C2S C1S H1SB 109.5 . . ?
H1SA C1S H1SB 109.5 . . ?
C2S C1S H1SC 109.5 . . ?
H1SA C1S H1SC 109.5 . . ?
H1SB C1S H1SC 109.5 . . ?
C1S C2S C3S 121(2) . . ?
C1S C2S H2SA 107.2 . . ?
C3S C2S H2SA 107.2 . . ?
C1S C2S H2SB 107.2 . . ?
C3S C2S H2SB 107.2 . . ?
H2SA C2S H2SB 106.8 . . ?
C4S C3S C2S 109.0(17) . . ?
C4S C3S H3SA 109.9 . . ?
C2S C3S H3SA 109.9 . . ?
C4S C3S H3SB 109.9 . . ?
C2S C3S H3SB 109.9 . . ?
H3SA C3S H3SB 108.3 . . ?
C3S C4S C5S 107.0(17) . . ?
C3S C4S H4SA 110.3 . . ?
C5S C4S H4SA 110.3 . . ?
C3S C4S H4SB 110.3 . . ?
C5S C4S H4SB 110.3 . . ?
H4SA C4S H4SB 108.6 . . ?
C4S C5S C6S 107.1(16) . . ?
C4S C5S H5SA 110.3 . . ?
C6S C5S H5SA 110.3 . . ?
C4S C5S H5SB 110.3 . . ?
C6S C5S H5SB 110.3 . . ?
H5SA C5S H5SB 108.6 . . ?
C5S C6S H6S1 109.5 . . ?
C5S C6S H6S2 109.5 . . ?
H6S1 C6S H6S2 109.5 . . ?
C5S C6S H6S3 109.5 . . ?
H6S1 C6S H6S3 109.5 . . ?
H6S2 C6S H6S3 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
O2 S1 N2 C25 -95.5(4) . . . . ?
O3 S1 N2 C25 32.5(4) . . . . ?
C32 S1 N2 C25 146.0(4) . . . . ?
O2 S1 N2 C9 36.4(4) . . . . ?
O3 S1 N2 C9 164.4(3) . . . . ?
C32 S1 N2 C9 -82.1(4) . . . . ?
C8 N1 C1 C2 179.7(5) . . . . ?
C8 N1 C1 C6 -0.5(5) . . . . ?
N1 C1 C2 C3 -179.5(5) . . . . ?
C6 C1 C2 C3 0.6(8) . . . . ?
C1 C2 C3 C4 -0.5(8) . . . . ?
C2 C3 C4 C5 -0.2(9) . . . . ?
C2 C3 C4 F1 177.8(5) . . . . ?
F1 C4 C5 C6 -177.2(4) . . . . ?
C3 C4 C5 C6 0.8(8) . . . . ?
N1 C1 C6 C5 -179.9(4) . . . . ?
C2 C1 C6 C5 0.0(7) . . . . ?
N1 C1 C6 C7 0.5(5) . . . . ?
C2 C1 C6 C7 -179.7(5) . . . . ?
C4 C5 C6 C1 -0.7(7) . . . . ?
C4 C5 C6 C7 178.9(5) . . . . ?
C1 C6 C7 C8 -0.3(5) . . . . ?
C5 C6 C7 C8 -179.9(5) . . . . ?
C1 C6 C7 C9 175.6(4) . . . . ?
C5 C6 C7 C9 -4.0(8) . . . . ?
C1 N1 C8 C7 0.3(6) . . . . ?
C6 C7 C8 N1 0.0(5) . . . . ?
C9 C7 C8 N1 -175.7(4) . . . . ?
C8 C7 C9 N2 -97.8(6) . . . . ?
C6 C7 C9 N2 87.3(5) . . . . ?
C8 C7 C9 C10 31.8(6) . . . . ?
C6 C7 C9 C10 -143.2(5) . . . . ?
C25 N2 C9 C7 -177.9(4) . . . . ?
S1 N2 C9 C7 48.8(5) . . . . ?
C25 N2 C9 C10 52.4(5) . . . . ?
S1 N2 C9 C10 -80.8(4) . . . . ?
C7 C9 C10 C11 50.6(5) . . . . ?
N2 C9 C10 C11 -179.9(4) . . . . ?
C7 C9 C10 C17 174.4(4) . . . . ?
N2 C9 C10 C17 -56.1(5) . . . . ?
C9 C10 C11 C16 58.8(6) . . . . ?
C17 C10 C11 C16 -65.9(6) . . . . ?
C9 C10 C11 C12 -118.8(5) . . . . ?
C17 C10 C11 C12 116.5(5) . . . . ?
C16 C11 C12 C13 -2.3(7) . . . . ?
C10 C11 C12 C13 175.4(5) . . . . ?
C11 C12 C13 C14 0.9(8) . . . . ?
C12 C13 C14 C15 1.5(8) . . . . ?
C13 C14 C15 C16 -2.6(8) . . . . ?
C14 C15 C16 C11 1.2(8) . . . . ?
C12 C11 C16 C15 1.3(7) . . . . ?
C10 C11 C16 C15 -176.4(4) . . . . ?
C11 C10 C17 C24 151.4(4) . . . . ?
C9 C10 C17 C24 27.6(5) . . . . ?
C11 C10 C17 C18 -83.3(4) . . . . ?
C9 C10 C17 C18 153.0(4) . . . . ?
C24 C17 C18 C19 -119.8(5) . . . . ?
C10 C17 C18 C19 117.1(5) . . . . ?
C24 C17 C18 C23 60.4(6) . . . . ?
C10 C17 C18 C23 -62.7(5) . . . . ?
C23 C18 C19 C20 0.4(8) . . . . ?
C17 C18 C19 C20 -179.4(5) . . . . ?
C18 C19 C20 C21 -0.1(9) . . . . ?
C19 C20 C21 C22 -0.1(9) . . . . ?
C20 C21 C22 C23 0.0(8) . . . . ?
C21 C22 C23 C18 0.4(7) . . . . ?
C19 C18 C23 C22 -0.6(7) . . . . ?
C17 C18 C23 C22 179.2(4) . . . . ?
C31 O1 C24 C25 0.8(5) . . . . ?
C31 O1 C24 C17 176.6(4) . . . . ?
C18 C17 C24 C25 -122.3(5) . . . . ?
C10 C17 C24 C25 1.6(7) . . . . ?
C18 C17 C24 O1 62.7(5) . . . . ?
C10 C17 C24 O1 -173.3(4) . . . . ?
O1 C24 C25 N2 170.9(4) . . . . ?
C17 C24 C25 N2 -4.3(7) . . . . ?
O1 C24 C25 C26 -0.7(5) . . . . ?
C17 C24 C25 C26 -175.9(4) . . . . ?
C9 N2 C25 C24 -23.0(6) . . . . ?
S1 N2 C25 C24 113.6(4) . . . . ?
C9 N2 C25 C26 146.5(5) . . . . ?
S1 N2 C25 C26 -77.0(6) . . . . ?
C24 C25 C26 C31 0.3(5) . . . . ?
N2 C25 C26 C31 -170.3(5) . . . . ?
C24 C25 C26 C27 -179.2(5) . . . . ?
N2 C25 C26 C27 10.3(9) . . . . ?
C31 C26 C27 C28 -0.7(7) . . . . ?
C25 C26 C27 C28 178.7(6) . . . . ?
C26 C27 C28 C29 1.9(8) . . . . ?
C27 C28 C29 C30 -0.7(9) . . . . ?
C28 C29 C30 C31 -1.5(8) . . . . ?
C29 C30 C31 O1 -178.9(4) . . . . ?
C29 C30 C31 C26 2.8(7) . . . . ?
C24 O1 C31 C30 -179.2(4) . . . . ?
C24 O1 C31 C26 -0.6(5) . . . . ?
C27 C26 C31 C30 -1.6(7) . . . . ?
C25 C26 C31 C30 178.8(4) . . . . ?
C27 C26 C31 O1 179.8(4) . . . . ?
C25 C26 C31 O1 0.2(5) . . . . ?
C1S C2S C3S C4S -83(2) . . . . ?
C2S C3S C4S C5S 178(2) . . . . ?
C3S C4S C5S C6S -166.4(17) . . . . ?

_refine_diff_density_max         0.730
_refine_diff_density_min         -0.534
_refine_diff_density_rms         0.101



