# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# 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_mo_d8v21165_0m
_database_code_depnum_ccdc_archive 'CCDC 2069554'
loop_
_audit_author_name
_audit_author_address
Zhu
;Dalian Institute of Chemical Physics, Chinese Academy of Sciences
China
;
_audit_update_record             
;
2021-03-11 deposited with the CCDC.	2022-02-18 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C22 H17 F O4 S'
_chemical_formula_weight         396.41

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'
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      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 21'
_space_group_name_Hall           'P 2yb'

_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, y+1/2, -z'

_cell_length_a                   8.3425(2)
_cell_length_b                   24.9386(7)
_cell_length_c                   9.4740(3)
_cell_angle_alpha                90
_cell_angle_beta                 99.1170(10)
_cell_angle_gamma                90
_cell_volume                     1946.17(9)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    9950
_cell_measurement_theta_min      4.651
_cell_measurement_theta_max      54.289

_exptl_crystal_description       prismatic
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.353
_exptl_crystal_F_000             824
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.120
_exptl_absorpt_coefficient_mu    0.201
_shelx_estimated_absorpt_T_min   0.961
_shelx_estimated_absorpt_T_max   0.976
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6411
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            20019
_diffrn_reflns_av_unetI/netI     0.0311
_diffrn_reflns_av_R_equivalents  0.0238
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_theta_min         2.473
_diffrn_reflns_theta_max         25.999
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measured_fraction_theta_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_point_group_measured_fraction_full 0.990
_reflns_number_total             7567
_reflns_number_gt                6742
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.951
_reflns_Friedel_fraction_max     0.989
_reflns_Friedel_fraction_full    0.990

_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_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_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)+(0.0432P)²+0.1616P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.018(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_abs_structure_details 
; 
 Flack x determined using 2944 quotients [(I+)-(I-)]/[(I+)+(I-)] 
 (Parsons and Flack (2004), Acta Cryst. A60, s61). 
;
_refine_ls_abs_structure_Flack   0.020(18)
_chemical_absolute_configuration ad
_refine_ls_number_reflns         7567
_refine_ls_number_parameters     508
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0404
_refine_ls_R_factor_gt           0.0333
_refine_ls_wR_factor_ref         0.0838
_refine_ls_wR_factor_gt          0.0780
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_restrained_S_all      1.020
_refine_ls_shift/su_max          0.001
_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 0.57040(9) 0.28057(3) 0.60535(9) 0.0524(2) Uani 1 1 d . . . . .
F1 F 0.9232(4) 0.49828(16) 0.1262(3) 0.1283(11) Uani 1 1 d . . . . .
O1 O 0.3596(3) 0.34082(12) 0.3073(3) 0.0807(8) Uani 1 1 d . . . . .
O2 O 0.3569(3) 0.39722(9) 0.4850(2) 0.0586(5) Uani 1 1 d . . . . .
O3 O 0.5086(3) 0.23823(8) 0.5092(3) 0.0685(6) Uani 1 1 d . . . . .
O4 O 0.7243(3) 0.27386(9) 0.6952(3) 0.0682(6) Uani 1 1 d . . . . .
C1 C 0.4282(4) 0.35763(13) 0.4190(3) 0.0550(7) Uani 1 1 d . . . . .
C2 C 0.5917(4) 0.33838(11) 0.4924(3) 0.0498(7) Uani 1 1 d . . . . .
H2 H 0.6488 0.3254 0.4162 0.060 Uiso 1 1 calc R U . . .
C3 C 0.6963(4) 0.38413(11) 0.5666(3) 0.0523(7) Uani 1 1 d . . . . .
H3 H 0.7888 0.3682 0.6291 0.063 Uiso 1 1 calc R U . . .
C4 C 0.5959(4) 0.41424(11) 0.6587(3) 0.0547(7) Uani 1 1 d . . . . .
C5 C 0.6587(6) 0.43826(14) 0.7895(4) 0.0735(10) Uani 1 1 d . . . . .
H5 H 0.7693 0.4364 0.8241 0.088 Uiso 1 1 calc R U . . .
C6 C 0.5553(7) 0.46498(16) 0.8676(4) 0.0875(13) Uani 1 1 d . . . . .
H6 H 0.5983 0.4809 0.9542 0.105 Uiso 1 1 calc R U . . .
C7 C 0.3950(7) 0.46833(16) 0.8210(5) 0.0881(13) Uani 1 1 d . . . . .
H7 H 0.3283 0.4862 0.8754 0.106 Uiso 1 1 calc R U . . .
C8 C 0.3300(5) 0.44553(14) 0.6937(4) 0.0740(10) Uani 1 1 d . . . . .
H8 H 0.2192 0.4479 0.6604 0.089 Uiso 1 1 calc R U . . .
C9 C 0.4319(4) 0.41884(12) 0.6150(3) 0.0547(7) Uani 1 1 d . . . . .
C10 C 0.7616(4) 0.41763(12) 0.4549(4) 0.0565(7) Uani 1 1 d . . . . .
C11 C 0.8864(5) 0.39723(15) 0.3914(5) 0.0830(12) Uani 1 1 d . . . . .
H11 H 0.9335 0.3647 0.4234 0.100 Uiso 1 1 calc R U . . .
C12 C 0.9435(6) 0.4243(2) 0.2803(5) 0.0974(14) Uani 1 1 d . . . . .
H12 H 1.0275 0.4103 0.2377 0.117 Uiso 1 1 calc R U . . .
C13 C 0.8719(6) 0.4720(2) 0.2361(5) 0.0876(13) Uani 1 1 d . . . . .
C14 C 0.7523(5) 0.49448(18) 0.2984(5) 0.0843(11) Uani 1 1 d . . . . .
H14 H 0.7085 0.5276 0.2680 0.101 Uiso 1 1 calc R U . . .
C15 C 0.6968(4) 0.46693(14) 0.4086(4) 0.0677(9) Uani 1 1 d . . . . .
H15 H 0.6147 0.4818 0.4520 0.081 Uiso 1 1 calc R U . . .
C16 C 0.4238(4) 0.29639(11) 0.7127(3) 0.0490(7) Uani 1 1 d . . . . .
C17 C 0.4715(4) 0.31380(14) 0.8522(3) 0.0602(8) Uani 1 1 d . . . . .
H17 H 0.5810 0.3166 0.8905 0.072 Uiso 1 1 calc R U . . .
C18 C 0.3541(5) 0.32680(15) 0.9322(4) 0.0675(9) Uani 1 1 d . . . . .
H18 H 0.3854 0.3387 1.0255 0.081 Uiso 1 1 calc R U . . .
C19 C 0.1913(5) 0.32285(14) 0.8789(4) 0.0626(8) Uani 1 1 d . . . . .
C20 C 0.1467(4) 0.30404(14) 0.7405(4) 0.0624(8) Uani 1 1 d . . . . .
H20 H 0.0371 0.3004 0.7037 0.075 Uiso 1 1 calc R U . . .
C21 C 0.2608(4) 0.29066(13) 0.6565(3) 0.0563(8) Uani 1 1 d . . . . .
H21 H 0.2293 0.2780 0.5639 0.068 Uiso 1 1 calc R U . . .
C22 C 0.0638(6) 0.3394(2) 0.9674(5) 0.0933(14) Uani 1 1 d . . . . .
H22A H 0.0938 0.3264 1.0634 0.140 Uiso 1 1 calc R U . . .
H22B H -0.0391 0.3244 0.9265 0.140 Uiso 1 1 calc R U . . .
H22C H 0.0559 0.3777 0.9685 0.140 Uiso 1 1 calc R U . . .
S2 S 1.16010(9) 0.72884(3) 0.72304(8) 0.0520(2) Uani 1 1 d . . . . .
F2 F 1.3770(3) 0.51267(11) 0.1482(2) 0.0940(7) Uani 1 1 d . . . . .
O5 O 1.3689(3) 0.61405(11) 0.8285(3) 0.0704(6) Uani 1 1 d . . . . .
O6 O 1.1159(2) 0.58950(8) 0.7676(2) 0.0541(5) Uani 1 1 d . . . . .
O7 O 1.3030(3) 0.74522(10) 0.8176(3) 0.0741(7) Uani 1 1 d . . . . .
O8 O 1.0951(3) 0.76282(8) 0.6052(3) 0.0672(6) Uani 1 1 d . . . . .
C23 C 1.2419(3) 0.62216(12) 0.7535(3) 0.0483(6) Uani 1 1 d . . . . .
C24 C 1.2133(3) 0.66574(11) 0.6433(3) 0.0441(6) Uani 1 1 d . . . . .
H24 H 1.3174 0.6719 0.6104 0.053 Uiso 1 1 calc R U . . .
C25 C 1.0921(3) 0.64921(11) 0.5106(3) 0.0459(6) Uani 1 1 d . . . . .
H25 H 1.0585 0.6817 0.4555 0.055 Uiso 1 1 calc R U . . .
C26 C 0.9445(3) 0.62550(11) 0.5595(3) 0.0459(6) Uani 1 1 d . . . . .
C27 C 0.7874(4) 0.63153(14) 0.4857(4) 0.0628(8) Uani 1 1 d . . . . .
H27 H 0.7696 0.6507 0.4005 0.075 Uiso 1 1 calc R U . . .
C28 C 0.6574(4) 0.60885(17) 0.5392(5) 0.0752(11) Uani 1 1 d . . . . .
H28 H 0.5527 0.6131 0.4894 0.090 Uiso 1 1 calc R U . . .
C29 C 0.6810(4) 0.58051(16) 0.6638(5) 0.0763(11) Uani 1 1 d . . . . .
H29 H 0.5928 0.5653 0.6978 0.092 Uiso 1 1 calc R U . . .
C30 C 0.8337(4) 0.57437(13) 0.7391(4) 0.0634(8) Uani 1 1 d . . . . .
H30 H 0.8504 0.5551 0.8242 0.076 Uiso 1 1 calc R U . . .
C31 C 0.9628(3) 0.59727(11) 0.6861(3) 0.0468(6) Uani 1 1 d . . . . .
C32 C 1.1719(3) 0.61157(11) 0.4156(3) 0.0438(6) Uani 1 1 d . . . . .
C33 C 1.1805(4) 0.55698(12) 0.4386(4) 0.0603(8) Uani 1 1 d . . . . .
H33 H 1.1378 0.5424 0.5150 0.072 Uiso 1 1 calc R U . . .
C34 C 1.2521(4) 0.52322(14) 0.3493(4) 0.0651(9) Uani 1 1 d . . . . .
H34 H 1.2589 0.4865 0.3655 0.078 Uiso 1 1 calc R U . . .
C35 C 1.3118(4) 0.54570(15) 0.2378(4) 0.0608(8) Uani 1 1 d . . . . .
C36 C 1.3076(4) 0.59933(15) 0.2118(3) 0.0606(8) Uani 1 1 d . . . . .
H36 H 1.3503 0.6134 0.1348 0.073 Uiso 1 1 calc R U . . .
C37 C 1.2384(3) 0.63242(12) 0.3024(3) 0.0504(7) Uani 1 1 d . . . . .
H37 H 1.2364 0.6693 0.2871 0.060 Uiso 1 1 calc R U . . .
C38 C 1.0064(3) 0.71495(11) 0.8243(3) 0.0461(6) Uani 1 1 d . . . . .
C39 C 0.8458(3) 0.72332(13) 0.7675(3) 0.0497(6) Uani 1 1 d . . . . .
H39 H 0.8182 0.7374 0.6760 0.060 Uiso 1 1 calc R U . . .
C40 C 0.7264(4) 0.71077(13) 0.8470(3) 0.0520(7) Uani 1 1 d . . . . .
H40 H 0.6182 0.7170 0.8093 0.062 Uiso 1 1 calc R U . . .
C41 C 0.7656(4) 0.68906(13) 0.9821(3) 0.0544(7) Uani 1 1 d . . . . .
C42 C 0.9269(4) 0.68146(16) 1.0373(3) 0.0668(9) Uani 1 1 d . . . . .
H42 H 0.9541 0.6673 1.1287 0.080 Uiso 1 1 calc R U . . .
C43 C 1.0481(4) 0.69424(15) 0.9614(3) 0.0608(8) Uani 1 1 d . . . . .
H43 H 1.1564 0.6892 1.0008 0.073 Uiso 1 1 calc R U . . .
C44 C 0.6347(4) 0.67385(18) 1.0667(4) 0.0744(10) Uani 1 1 d . . . . .
H44A H 0.5332 0.6888 1.0223 0.112 Uiso 1 1 calc R U . . .
H44B H 0.6616 0.6875 1.1623 0.112 Uiso 1 1 calc R U . . .
H44C H 0.6258 0.6355 1.0697 0.112 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 O4 1.433(2) . ?
S1 O3 1.436(2) . ?
S1 C16 1.755(3) . ?
S1 C2 1.821(3) . ?
F1 C13 1.356(5) . ?
O1 C1 1.197(4) . ?
O2 C1 1.356(4) . ?
O2 C9 1.398(4) . ?
C1 C2 1.508(4) . ?
C2 C3 1.537(4) . ?
C2 H2 0.9800 . ?
C3 C4 1.503(4) . ?
C3 C10 1.516(4) . ?
C3 H3 0.9800 . ?
C4 C9 1.370(5) . ?
C4 C5 1.401(4) . ?
C5 C6 1.393(6) . ?
C5 H5 0.9300 . ?
C6 C7 1.343(7) . ?
C6 H6 0.9300 . ?
C7 C8 1.365(6) . ?
C7 H7 0.9300 . ?
C8 C9 1.386(4) . ?
C8 H8 0.9300 . ?
C10 C11 1.379(5) . ?
C10 C15 1.386(5) . ?
C11 C12 1.397(6) . ?
C11 H11 0.9300 . ?
C12 C13 1.367(7) . ?
C12 H12 0.9300 . ?
C13 C14 1.358(6) . ?
C14 C15 1.389(5) . ?
C14 H14 0.9300 . ?
C15 H15 0.9300 . ?
C16 C21 1.387(4) . ?
C16 C17 1.388(4) . ?
C17 C18 1.369(5) . ?
C17 H17 0.9300 . ?
C18 C19 1.375(5) . ?
C18 H18 0.9300 . ?
C19 C20 1.387(5) . ?
C19 C22 1.512(5) . ?
C20 C21 1.375(4) . ?
C20 H20 0.9300 . ?
C21 H21 0.9300 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
S2 O7 1.433(2) . ?
S2 O8 1.437(2) . ?
S2 C38 1.753(3) . ?
S2 C24 1.830(3) . ?
F2 C35 1.357(4) . ?
O5 C23 1.196(3) . ?
O6 C23 1.353(3) . ?
O6 C31 1.398(3) . ?
C23 C24 1.500(4) . ?
C24 C25 1.539(4) . ?
C24 H24 0.9800 . ?
C25 C26 1.504(4) . ?
C25 C32 1.525(4) . ?
C25 H25 0.9800 . ?
C26 C31 1.378(4) . ?
C26 C27 1.392(4) . ?
C27 C28 1.389(5) . ?
C27 H27 0.9300 . ?
C28 C29 1.363(6) . ?
C28 H28 0.9300 . ?
C29 C30 1.366(5) . ?
C29 H29 0.9300 . ?
C30 C31 1.382(4) . ?
C30 H30 0.9300 . ?
C32 C33 1.379(4) . ?
C32 C37 1.384(4) . ?
C33 C34 1.393(4) . ?
C33 H33 0.9300 . ?
C34 C35 1.358(5) . ?
C34 H34 0.9300 . ?
C35 C36 1.359(5) . ?
C36 C37 1.381(4) . ?
C36 H36 0.9300 . ?
C37 H37 0.9300 . ?
C38 C39 1.379(4) . ?
C38 C43 1.389(4) . ?
C39 C40 1.376(4) . ?
C39 H39 0.9300 . ?
C40 C41 1.380(4) . ?
C40 H40 0.9300 . ?
C41 C42 1.377(4) . ?
C41 C44 1.502(4) . ?
C42 C43 1.369(4) . ?
C42 H42 0.9300 . ?
C43 H43 0.9300 . ?
C44 H44A 0.9600 . ?
C44 H44B 0.9600 . ?
C44 H44C 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
O4 S1 O3 119.27(15) . . ?
O4 S1 C16 108.83(15) . . ?
O3 S1 C16 108.66(14) . . ?
O4 S1 C2 106.24(14) . . ?
O3 S1 C2 105.53(14) . . ?
C16 S1 C2 107.74(13) . . ?
C1 O2 C9 121.3(2) . . ?
O1 C1 O2 118.7(3) . . ?
O1 C1 C2 124.5(3) . . ?
O2 C1 C2 116.8(3) . . ?
C1 C2 C3 112.4(2) . . ?
C1 C2 S1 110.9(2) . . ?
C3 C2 S1 114.8(2) . . ?
C1 C2 H2 106.0 . . ?
C3 C2 H2 106.0 . . ?
S1 C2 H2 106.0 . . ?
C4 C3 C10 115.2(2) . . ?
C4 C3 C2 108.0(2) . . ?
C10 C3 C2 109.3(2) . . ?
C4 C3 H3 108.1 . . ?
C10 C3 H3 108.1 . . ?
C2 C3 H3 108.1 . . ?
C9 C4 C5 116.6(3) . . ?
C9 C4 C3 119.2(3) . . ?
C5 C4 C3 124.2(3) . . ?
C6 C5 C4 119.9(4) . . ?
C6 C5 H5 120.1 . . ?
C4 C5 H5 120.1 . . ?
C7 C6 C5 121.6(4) . . ?
C7 C6 H6 119.2 . . ?
C5 C6 H6 119.2 . . ?
C6 C7 C8 120.0(4) . . ?
C6 C7 H7 120.0 . . ?
C8 C7 H7 120.0 . . ?
C7 C8 C9 118.9(4) . . ?
C7 C8 H8 120.6 . . ?
C9 C8 H8 120.6 . . ?
C4 C9 C8 123.1(3) . . ?
C4 C9 O2 121.3(3) . . ?
C8 C9 O2 115.6(3) . . ?
C11 C10 C15 118.2(3) . . ?
C11 C10 C3 118.7(3) . . ?
C15 C10 C3 123.0(3) . . ?
C10 C11 C12 121.4(4) . . ?
C10 C11 H11 119.3 . . ?
C12 C11 H11 119.3 . . ?
C13 C12 C11 117.8(4) . . ?
C13 C12 H12 121.1 . . ?
C11 C12 H12 121.1 . . ?
F1 C13 C14 118.6(5) . . ?
F1 C13 C12 118.7(4) . . ?
C14 C13 C12 122.8(4) . . ?
C13 C14 C15 118.6(4) . . ?
C13 C14 H14 120.7 . . ?
C15 C14 H14 120.7 . . ?
C10 C15 C14 121.1(4) . . ?
C10 C15 H15 119.5 . . ?
C14 C15 H15 119.5 . . ?
C21 C16 C17 120.9(3) . . ?
C21 C16 S1 119.0(2) . . ?
C17 C16 S1 120.1(2) . . ?
C18 C17 C16 118.6(3) . . ?
C18 C17 H17 120.7 . . ?
C16 C17 H17 120.7 . . ?
C17 C18 C19 122.1(3) . . ?
C17 C18 H18 118.9 . . ?
C19 C18 H18 118.9 . . ?
C18 C19 C20 118.2(3) . . ?
C18 C19 C22 121.2(3) . . ?
C20 C19 C22 120.6(4) . . ?
C21 C20 C19 121.5(3) . . ?
C21 C20 H20 119.2 . . ?
C19 C20 H20 119.2 . . ?
C20 C21 C16 118.6(3) . . ?
C20 C21 H21 120.7 . . ?
C16 C21 H21 120.7 . . ?
C19 C22 H22A 109.5 . . ?
C19 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C19 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
O7 S2 O8 119.45(15) . . ?
O7 S2 C38 108.82(14) . . ?
O8 S2 C38 108.83(14) . . ?
O7 S2 C24 105.73(14) . . ?
O8 S2 C24 105.83(13) . . ?
C38 S2 C24 107.58(13) . . ?
C23 O6 C31 121.2(2) . . ?
O5 C23 O6 117.9(3) . . ?
O5 C23 C24 124.4(3) . . ?
O6 C23 C24 117.6(2) . . ?
C23 C24 C25 112.7(2) . . ?
C23 C24 S2 110.98(19) . . ?
C25 C24 S2 113.38(19) . . ?
C23 C24 H24 106.4 . . ?
C25 C24 H24 106.4 . . ?
S2 C24 H24 106.4 . . ?
C26 C25 C32 113.3(2) . . ?
C26 C25 C24 108.5(2) . . ?
C32 C25 C24 110.8(2) . . ?
C26 C25 H25 108.0 . . ?
C32 C25 H25 108.0 . . ?
C24 C25 H25 108.0 . . ?
C31 C26 C27 117.2(3) . . ?
C31 C26 C25 119.1(2) . . ?
C27 C26 C25 123.7(3) . . ?
C28 C27 C26 120.0(4) . . ?
C28 C27 H27 120.0 . . ?
C26 C27 H27 120.0 . . ?
C29 C28 C27 120.9(3) . . ?
C29 C28 H28 119.6 . . ?
C27 C28 H28 119.6 . . ?
C28 C29 C30 120.3(3) . . ?
C28 C29 H29 119.8 . . ?
C30 C29 H29 119.8 . . ?
C29 C30 C31 118.7(3) . . ?
C29 C30 H30 120.7 . . ?
C31 C30 H30 120.7 . . ?
C26 C31 C30 122.8(3) . . ?
C26 C31 O6 121.1(2) . . ?
C30 C31 O6 116.0(3) . . ?
C33 C32 C37 118.4(3) . . ?
C33 C32 C25 122.1(3) . . ?
C37 C32 C25 119.5(3) . . ?
C32 C33 C34 121.1(3) . . ?
C32 C33 H33 119.4 . . ?
C34 C33 H33 119.4 . . ?
C35 C34 C33 117.9(3) . . ?
C35 C34 H34 121.0 . . ?
C33 C34 H34 121.0 . . ?
F2 C35 C34 118.0(3) . . ?
F2 C35 C36 119.0(3) . . ?
C34 C35 C36 123.0(3) . . ?
C35 C36 C37 118.5(3) . . ?
C35 C36 H36 120.8 . . ?
C37 C36 H36 120.8 . . ?
C36 C37 C32 121.0(3) . . ?
C36 C37 H37 119.5 . . ?
C32 C37 H37 119.5 . . ?
C39 C38 C43 120.3(3) . . ?
C39 C38 S2 120.4(2) . . ?
C43 C38 S2 119.2(2) . . ?
C40 C39 C38 119.7(3) . . ?
C40 C39 H39 120.2 . . ?
C38 C39 H39 120.2 . . ?
C39 C40 C41 120.7(3) . . ?
C39 C40 H40 119.6 . . ?
C41 C40 H40 119.6 . . ?
C42 C41 C40 118.7(3) . . ?
C42 C41 C44 120.8(3) . . ?
C40 C41 C44 120.6(3) . . ?
C43 C42 C41 121.8(3) . . ?
C43 C42 H42 119.1 . . ?
C41 C42 H42 119.1 . . ?
C42 C43 C38 118.8(3) . . ?
C42 C43 H43 120.6 . . ?
C38 C43 H43 120.6 . . ?
C41 C44 H44A 109.5 . . ?
C41 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C41 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 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
C9 O2 C1 O1 -179.4(3) . . . . ?
C9 O2 C1 C2 -0.2(4) . . . . ?
O1 C1 C2 C3 142.7(3) . . . . ?
O2 C1 C2 C3 -36.4(4) . . . . ?
O1 C1 C2 S1 -87.2(4) . . . . ?
O2 C1 C2 S1 93.7(3) . . . . ?
O4 S1 C2 C1 -166.1(2) . . . . ?
O3 S1 C2 C1 66.3(2) . . . . ?
C16 S1 C2 C1 -49.7(2) . . . . ?
O4 S1 C2 C3 -37.4(2) . . . . ?
O3 S1 C2 C3 -164.9(2) . . . . ?
C16 S1 C2 C3 79.1(2) . . . . ?
C1 C2 C3 C4 50.8(3) . . . . ?
S1 C2 C3 C4 -77.2(3) . . . . ?
C1 C2 C3 C10 -75.1(3) . . . . ?
S1 C2 C3 C10 156.8(2) . . . . ?
C10 C3 C4 C9 89.1(3) . . . . ?
C2 C3 C4 C9 -33.3(4) . . . . ?
C10 C3 C4 C5 -91.3(4) . . . . ?
C2 C3 C4 C5 146.3(3) . . . . ?
C9 C4 C5 C6 0.1(5) . . . . ?
C3 C4 C5 C6 -179.5(3) . . . . ?
C4 C5 C6 C7 0.2(6) . . . . ?
C5 C6 C7 C8 -0.4(7) . . . . ?
C6 C7 C8 C9 0.4(6) . . . . ?
C5 C4 C9 C8 -0.1(5) . . . . ?
C3 C4 C9 C8 179.5(3) . . . . ?
C5 C4 C9 O2 178.8(3) . . . . ?
C3 C4 C9 O2 -1.6(4) . . . . ?
C7 C8 C9 C4 -0.1(5) . . . . ?
C7 C8 C9 O2 -179.1(3) . . . . ?
C1 O2 C9 C4 20.9(4) . . . . ?
C1 O2 C9 C8 -160.1(3) . . . . ?
C4 C3 C10 C11 163.6(3) . . . . ?
C2 C3 C10 C11 -74.6(4) . . . . ?
C4 C3 C10 C15 -19.4(4) . . . . ?
C2 C3 C10 C15 102.4(3) . . . . ?
C15 C10 C11 C12 -2.0(6) . . . . ?
C3 C10 C11 C12 175.1(4) . . . . ?
C10 C11 C12 C13 0.2(7) . . . . ?
C11 C12 C13 F1 -178.5(4) . . . . ?
C11 C12 C13 C14 2.0(7) . . . . ?
F1 C13 C14 C15 178.3(4) . . . . ?
C12 C13 C14 C15 -2.1(7) . . . . ?
C11 C10 C15 C14 1.9(5) . . . . ?
C3 C10 C15 C14 -175.1(3) . . . . ?
C13 C14 C15 C10 0.1(6) . . . . ?
O4 S1 C16 C21 -162.9(2) . . . . ?
O3 S1 C16 C21 -31.5(3) . . . . ?
C2 S1 C16 C21 82.3(3) . . . . ?
O4 S1 C16 C17 16.5(3) . . . . ?
O3 S1 C16 C17 147.8(3) . . . . ?
C2 S1 C16 C17 -98.3(3) . . . . ?
C21 C16 C17 C18 -1.9(5) . . . . ?
S1 C16 C17 C18 178.8(3) . . . . ?
C16 C17 C18 C19 0.3(5) . . . . ?
C17 C18 C19 C20 1.3(5) . . . . ?
C17 C18 C19 C22 -177.7(4) . . . . ?
C18 C19 C20 C21 -1.4(5) . . . . ?
C22 C19 C20 C21 177.6(3) . . . . ?
C19 C20 C21 C16 -0.1(5) . . . . ?
C17 C16 C21 C20 1.8(5) . . . . ?
S1 C16 C21 C20 -178.9(2) . . . . ?
C31 O6 C23 O5 178.4(3) . . . . ?
C31 O6 C23 C24 -2.3(4) . . . . ?
O5 C23 C24 C25 145.5(3) . . . . ?
O6 C23 C24 C25 -33.7(3) . . . . ?
O5 C23 C24 S2 -86.1(3) . . . . ?
O6 C23 C24 S2 94.7(3) . . . . ?
O7 S2 C24 C23 67.0(2) . . . . ?
O8 S2 C24 C23 -165.33(19) . . . . ?
C38 S2 C24 C23 -49.1(2) . . . . ?
O7 S2 C24 C25 -164.9(2) . . . . ?
O8 S2 C24 C25 -37.3(2) . . . . ?
C38 S2 C24 C25 78.9(2) . . . . ?
C23 C24 C25 C26 49.0(3) . . . . ?
S2 C24 C25 C26 -78.1(2) . . . . ?
C23 C24 C25 C32 -76.0(3) . . . . ?
S2 C24 C25 C32 156.87(18) . . . . ?
C32 C25 C26 C31 90.6(3) . . . . ?
C24 C25 C26 C31 -32.9(3) . . . . ?
C32 C25 C26 C27 -91.1(3) . . . . ?
C24 C25 C26 C27 145.3(3) . . . . ?
C31 C26 C27 C28 -0.9(4) . . . . ?
C25 C26 C27 C28 -179.2(3) . . . . ?
C26 C27 C28 C29 0.0(5) . . . . ?
C27 C28 C29 C30 0.6(6) . . . . ?
C28 C29 C30 C31 -0.2(5) . . . . ?
C27 C26 C31 C30 1.4(4) . . . . ?
C25 C26 C31 C30 179.8(3) . . . . ?
C27 C26 C31 O6 -179.7(3) . . . . ?
C25 C26 C31 O6 -1.3(4) . . . . ?
C29 C30 C31 C26 -0.9(5) . . . . ?
C29 C30 C31 O6 -179.9(3) . . . . ?
C23 O6 C31 C26 21.5(4) . . . . ?
C23 O6 C31 C30 -159.5(3) . . . . ?
C26 C25 C32 C33 -36.9(4) . . . . ?
C24 C25 C32 C33 85.3(3) . . . . ?
C26 C25 C32 C37 143.1(3) . . . . ?
C24 C25 C32 C37 -94.6(3) . . . . ?
C37 C32 C33 C34 -0.9(5) . . . . ?
C25 C32 C33 C34 179.1(3) . . . . ?
C32 C33 C34 C35 -0.7(5) . . . . ?
C33 C34 C35 F2 -178.0(3) . . . . ?
C33 C34 C35 C36 1.4(6) . . . . ?
F2 C35 C36 C37 178.9(3) . . . . ?
C34 C35 C36 C37 -0.5(5) . . . . ?
C35 C36 C37 C32 -1.2(5) . . . . ?
C33 C32 C37 C36 1.9(4) . . . . ?
C25 C32 C37 C36 -178.2(3) . . . . ?
O7 S2 C38 C39 148.9(2) . . . . ?
O8 S2 C38 C39 17.2(3) . . . . ?
C24 S2 C38 C39 -97.0(3) . . . . ?
O7 S2 C38 C43 -32.6(3) . . . . ?
O8 S2 C38 C43 -164.2(2) . . . . ?
C24 S2 C38 C43 81.5(3) . . . . ?
C43 C38 C39 C40 -0.4(5) . . . . ?
S2 C38 C39 C40 178.2(2) . . . . ?
C38 C39 C40 C41 -1.1(5) . . . . ?
C39 C40 C41 C42 1.6(5) . . . . ?
C39 C40 C41 C44 -178.1(3) . . . . ?
C40 C41 C42 C43 -0.8(6) . . . . ?
C44 C41 C42 C43 179.0(4) . . . . ?
C41 C42 C43 C38 -0.6(6) . . . . ?
C39 C38 C43 C42 1.2(5) . . . . ?
S2 C38 C43 C42 -177.3(3) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C3 H3 O4 0.98 2.51 3.002(4) 110.6 .
C24 H24 O3 0.98 2.58 3.435(3) 145.9 2_756
C25 H25 O8 0.98 2.46 2.971(4) 111.9 .
C34 H34 O2 0.93 2.57 3.455(4) 158.9 1_655

_refine_diff_density_max         0.157
_refine_diff_density_min         -0.165
_refine_diff_density_rms         0.025

_shelxl_version_number           2013-4



