# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 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_en244
_audit_block_doi                 10.5517/ccdc.csd.cc27z73l
_database_code_depnum_ccdc_archive 'CCDC 2084629'
loop_
_audit_author_name
_audit_author_address
'Morgane Sanselme'
;Laboratoire Sciences et Methodes Separatives, Universite de Rouen
France
;
_audit_update_record             
;
2021-05-19 deposited with the CCDC.	2021-09-20 downloaded from the CCDC.
;

_audit_creation_date             2020-11-27T10:11:30-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C13 H10 Cl1 F2 N1 O2 S1'
_chemical_formula_sum            'C13 H10 Cl F2 N O2 S'
_chemical_formula_weight         317.73
_chemical_compound_source        'synthesis as described'
_chemical_absolute_configuration ad

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#


_symmetry_cell_setting           Orthorhombic
_symmetry_space_group_name_H-M   'P b 21 a'
_symmetry_space_group_name_Hall  'P -2a -2ab'
_symmetry_Int_Tables_number      29

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

_cell_length_a                   7.670(3)
_cell_length_b                   14.031(6)
_cell_length_c                   12.610(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1357.1(9)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    1440
_cell_measurement_theta_min      2.9
_cell_measurement_theta_max      26.36
_cell_measurement_wavelength     0.71073

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0
_exptl_crystal_size_mid          0
_exptl_crystal_size_min          0
_exptl_crystal_density_diffrn    1.555
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             648
_exptl_special_details           
;
 ?
;

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    0.458
_exptl_absorpt_correction_type   none

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_measurement_device_type  'SMART APEX I Bruker'
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_reflns_av_R_equivalents  0.0771
_diffrn_reflns_av_unetI/netI     0.0755
_diffrn_reflns_number            5524
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         2.9
_diffrn_reflns_theta_max         23.36
_diffrn_reflns_theta_full        23.36
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_reflns_number_total             1892
_reflns_number_gt                1440
_reflns_threshold_expression     >2σ(I)

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION
#----------------------------------------------------------------------------#

_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2σ(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0351P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         1892
_refine_ls_number_parameters     181
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0584
_refine_ls_R_factor_gt           0.0431
_refine_ls_wR_factor_ref         0.0934
_refine_ls_wR_factor_gt          0.0882
_refine_ls_goodness_of_fit_ref   0.86
_refine_ls_restrained_S_all      0.86
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.08(11)
_refine_diff_density_max         0.239
_refine_diff_density_min         -0.166
_refine_diff_density_rms         0.05

#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

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 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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 0.006 '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'

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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.4260(5) 0.5602(3) 0.4738(4) 0.0452(12) Uani 1 1 d . . .
C2 C 0.3894(6) 0.5058(3) 0.5640(4) 0.0483(12) Uani 1 1 d . . .
H2 H 0.4046 0.5329 0.6306 0.058 Uiso 1 1 calc R . .
C3 C 0.3324(6) 0.4148(4) 0.5566(4) 0.0517(12) Uani 1 1 d . . .
C4 C 0.3058(6) 0.3700(4) 0.4610(4) 0.0560(13) Uani 1 1 d . . .
H4 H 0.2653 0.3076 0.4573 0.067 Uiso 1 1 calc R . .
C5 C 0.3420(6) 0.4220(4) 0.3712(4) 0.0581(13) Uani 1 1 d . . .
H5 H 0.325 0.3933 0.3055 0.07 Uiso 1 1 calc R . .
C6 C 0.4020(5) 0.5144(3) 0.3738(4) 0.0448(11) Uani 1 1 d . . .
C7 C 0.4349(6) 0.5625(4) 0.2708(4) 0.0531(12) Uani 1 1 d . . .
C8 C 0.3035(6) 0.6845(3) 0.1046(4) 0.0508(12) Uani 1 1 d . . .
C9 C 0.2859(6) 0.6439(4) 0.0048(4) 0.0562(12) Uani 1 1 d . . .
H9 H 0.2437 0.5822 -0.0037 0.067 Uiso 1 1 calc R . .
C10 C 0.3345(6) 0.6997(5) -0.0826(4) 0.0692(15) Uani 1 1 d . . .
H10 H 0.3241 0.6748 -0.1507 0.083 Uiso 1 1 calc R . .
C11 C 0.3960(7) 0.7893(5) -0.0695(5) 0.0727(16) Uani 1 1 d . . .
H11 H 0.427 0.8251 -0.1286 0.087 Uiso 1 1 calc R . .
C12 C 0.4133(7) 0.8277(4) 0.0295(5) 0.0690(16) Uani 1 1 d . . .
H12 H 0.4567 0.8892 0.0373 0.083 Uiso 1 1 calc R . .
C13 C 0.3660(6) 0.7753(3) 0.1186(4) 0.0577(13) Uani 1 1 d . . .
H13 H 0.3765 0.8012 0.1862 0.069 Uiso 1 1 calc R . .
Cl1 Cl 0.29772(18) 0.34980(11) 0.67288(12) 0.0820(5) Uani 1 1 d . . .
F1 F 0.4894(4) 0.5026(2) 0.1943(2) 0.0746(8) Uani 1 1 d . . .
F2 F 0.5570(3) 0.6325(2) 0.2757(2) 0.0701(8) Uani 1 1 d . . .
N1 N 0.4759(6) 0.6518(3) 0.4861(3) 0.0653(12) Uani 1 1 d . . .
H1A H 0.4848 0.6758 0.5486 0.078 Uiso 1 1 calc R . .
H1B H 0.4989 0.6862 0.4314 0.078 Uiso 1 1 calc R . .
O1 O 0.1767(4) 0.6840(2) 0.2952(3) 0.0680(10) Uani 1 1 d . . .
O2 O 0.1256(4) 0.5410(2) 0.1850(3) 0.0700(10) Uani 1 1 d . . .
S1 S 0.23452(15) 0.61905(9) 0.21604(8) 0.0516(3) Uani 1 1 d . . .



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_geom_special_details            
;
 All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell s.u.'s are taken
 into account individually in the estimation of s.u.'s in distances, angles
 and torsion angles; correlations between s.u.'s in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell s.u.'s is used for estimating s.u.'s 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
C1 N1 1.350(5) . ?
C1 C2 1.398(6) . ?
C1 C6 1.427(6) . ?
C2 C3 1.354(6) . ?
C2 H2 0.93 . ?
C3 C4 1.374(7) . ?
C3 Cl1 1.747(5) . ?
C4 C5 1.376(7) . ?
C4 H4 0.93 . ?
C5 C6 1.377(6) . ?
C5 H5 0.93 . ?
C6 C7 1.484(6) . ?
C7 F1 1.347(5) . ?
C7 F2 1.359(6) . ?
C7 S1 1.862(5) . ?
C8 C13 1.373(6) . ?
C8 C9 1.387(7) . ?
C8 S1 1.760(5) . ?
C9 C10 1.403(7) . ?
C9 H9 0.93 . ?
C10 C11 1.352(7) . ?
C10 H10 0.93 . ?
C11 C12 1.366(8) . ?
C11 H11 0.93 . ?
C12 C13 1.391(7) . ?
C12 H12 0.93 . ?
C13 H13 0.93 . ?
N1 H1A 0.86 . ?
N1 H1B 0.86 . ?
O1 S1 1.423(3) . ?
O2 S1 1.432(3) . ?

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
N1 C1 C2 118.9(4) . . ?
N1 C1 C6 124.5(4) . . ?
C2 C1 C6 116.6(4) . . ?
C3 C2 C1 121.6(4) . . ?
C3 C2 H2 119.2 . . ?
C1 C2 H2 119.2 . . ?
C2 C3 C4 122.6(4) . . ?
C2 C3 Cl1 119.0(4) . . ?
C4 C3 Cl1 118.4(4) . . ?
C3 C4 C5 116.8(4) . . ?
C3 C4 H4 121.6 . . ?
C5 C4 H4 121.6 . . ?
C4 C5 C6 123.1(5) . . ?
C4 C5 H5 118.4 . . ?
C6 C5 H5 118.4 . . ?
C5 C6 C1 119.3(4) . . ?
C5 C6 C7 117.6(4) . . ?
C1 C6 C7 123.1(4) . . ?
F1 C7 F2 105.7(4) . . ?
F1 C7 C6 113.3(4) . . ?
F2 C7 C6 113.9(4) . . ?
F1 C7 S1 104.9(3) . . ?
F2 C7 S1 106.1(3) . . ?
C6 C7 S1 112.2(3) . . ?
C13 C8 C9 122.1(5) . . ?
C13 C8 S1 119.1(4) . . ?
C9 C8 S1 118.7(4) . . ?
C8 C9 C10 117.2(5) . . ?
C8 C9 H9 121.4 . . ?
C10 C9 H9 121.4 . . ?
C11 C10 C9 121.0(6) . . ?
C11 C10 H10 119.5 . . ?
C9 C10 H10 119.5 . . ?
C10 C11 C12 120.8(5) . . ?
C10 C11 H11 119.6 . . ?
C12 C11 H11 119.6 . . ?
C11 C12 C13 120.3(5) . . ?
C11 C12 H12 119.9 . . ?
C13 C12 H12 119.9 . . ?
C8 C13 C12 118.5(5) . . ?
C8 C13 H13 120.7 . . ?
C12 C13 H13 120.7 . . ?
C1 N1 H1A 120 . . ?
C1 N1 H1B 120 . . ?
H1A N1 H1B 120 . . ?
O1 S1 O2 120.0(2) . . ?
O1 S1 C8 108.7(2) . . ?
O2 S1 C8 110.9(2) . . ?
O1 S1 C7 105.6(2) . . ?
O2 S1 C7 104.9(2) . . ?
C8 S1 C7 105.7(2) . . ?

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
N1 C1 C2 C3 177.4(4) . . . . ?
C6 C1 C2 C3 -0.7(6) . . . . ?
C1 C2 C3 C4 -0.4(6) . . . . ?
C1 C2 C3 Cl1 177.5(3) . . . . ?
C2 C3 C4 C5 0.8(6) . . . . ?
Cl1 C3 C4 C5 -177.1(3) . . . . ?
C3 C4 C5 C6 0.0(7) . . . . ?
C4 C5 C6 C1 -1.0(7) . . . . ?
C4 C5 C6 C7 -179.6(4) . . . . ?
N1 C1 C6 C5 -176.7(4) . . . . ?
C2 C1 C6 C5 1.4(6) . . . . ?
N1 C1 C6 C7 1.9(6) . . . . ?
C2 C1 C6 C7 179.9(4) . . . . ?
C5 C6 C7 F1 -32.6(6) . . . . ?
C1 C6 C7 F1 148.8(4) . . . . ?
C5 C6 C7 F2 -153.5(4) . . . . ?
C1 C6 C7 F2 27.9(6) . . . . ?
C5 C6 C7 S1 85.9(4) . . . . ?
C1 C6 C7 S1 -92.6(5) . . . . ?
C13 C8 C9 C10 -0.1(7) . . . . ?
S1 C8 C9 C10 177.0(3) . . . . ?
C8 C9 C10 C11 0.1(7) . . . . ?
C9 C10 C11 C12 0.2(8) . . . . ?
C10 C11 C12 C13 -0.6(8) . . . . ?
C9 C8 C13 C12 -0.2(7) . . . . ?
S1 C8 C13 C12 -177.3(4) . . . . ?
C11 C12 C13 C8 0.5(8) . . . . ?
C13 C8 S1 O1 27.9(4) . . . . ?
C9 C8 S1 O1 -149.4(4) . . . . ?
C13 C8 S1 O2 161.8(4) . . . . ?
C9 C8 S1 O2 -15.5(4) . . . . ?
C13 C8 S1 C7 -85.1(4) . . . . ?
C9 C8 S1 C7 97.6(4) . . . . ?
F1 C7 S1 O1 -179.0(3) . . . . ?
F2 C7 S1 O1 -67.4(3) . . . . ?
C6 C7 S1 O1 57.6(4) . . . . ?
F1 C7 S1 O2 53.3(3) . . . . ?
F2 C7 S1 O2 164.9(3) . . . . ?
C6 C7 S1 O2 -70.1(4) . . . . ?
F1 C7 S1 C8 -63.9(4) . . . . ?
F2 C7 S1 C8 47.7(4) . . . . ?
C6 C7 S1 C8 172.7(3) . . . . ?

# END of CIF
####################################################################### 
# 
# 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_eotf
_audit_block_doi                 10.5517/ccdc.csd.cc27z72k
_database_code_depnum_ccdc_archive 'CCDC 2084628'
loop_
_audit_author_name
_audit_author_address
'Morgane Sanselme'
;Laboratoire Sciences et Methodes Separatives, Universite de Rouen
France
;
_audit_update_record             
;
2021-05-19 deposited with the CCDC.	2021-09-20 downloaded from the CCDC.
;

_audit_creation_date             2020-02-19T12:16:00-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.3
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C20 H13 F5 O5 S3'
_chemical_formula_sum            'C20 H13 F5 O5 S3'
_chemical_formula_weight         524.48
_chemical_compound_source        'synthesis as described'

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/n'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_Int_Tables_number      14

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

_cell_length_a                   11.1468(6)
_cell_length_b                   17.3721(9)
_cell_length_c                   22.8913(12)
_cell_angle_alpha                90
_cell_angle_beta                 100.5130(10)
_cell_angle_gamma                90
_cell_volume                     4358.3(4)
_cell_formula_units_Z            8
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    5898
_cell_measurement_theta_min      1.48
_cell_measurement_theta_max      26.41
_cell_measurement_wavelength     0.71073

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0
_exptl_crystal_size_mid          0
_exptl_crystal_size_min          0
_exptl_crystal_density_diffrn    1.599
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2128
_exptl_special_details           
;
 ?
;

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    0.414
_exptl_absorpt_correction_type   none

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_measurement_device_type  'SMART APEX I Bruker'
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_reflns_av_R_equivalents  0.0487
_diffrn_reflns_av_unetI/netI     0.0464
_diffrn_reflns_number            34615
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         1.48
_diffrn_reflns_theta_max         26.41
_diffrn_reflns_theta_full        26.41
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_reflns_number_total             8924
_reflns_number_gt                5898
_reflns_threshold_expression     >2σ(I)

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       SMART
_computing_cell_refinement       SAINT
_computing_data_reduction        SAINT
_computing_structure_solution    SHELXS-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION
#----------------------------------------------------------------------------#

_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2σ(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1123P)²+1.4960P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         8924
_refine_ls_number_parameters     595
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0979
_refine_ls_R_factor_gt           0.0659
_refine_ls_wR_factor_ref         0.2076
_refine_ls_wR_factor_gt          0.1824
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_restrained_S_all      1.039
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_diff_density_max         1.337
_refine_diff_density_min         -0.437
_refine_diff_density_rms         0.078

#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

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 0 '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 0.006 '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'

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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1A C 0.5658(3) 0.2839(2) -0.01889(16) 0.0478(9) Uani 1 1 d . . .
C2A C 0.6287(4) 0.3492(2) -0.02799(19) 0.0575(10) Uani 1 1 d . . .
H2A H 0.688 0.37 0.0017 0.069 Uiso 1 1 calc R . .
C3A C 0.5992(5) 0.3827(3) -0.0836(2) 0.0770(14) Uani 1 1 d . . .
H3A H 0.6394 0.4272 -0.0918 0.092 Uiso 1 1 calc R . .
C4A C 0.5119(5) 0.3512(3) -0.1267(2) 0.0771(15) Uani 1 1 d . . .
H4A H 0.4933 0.3755 -0.1635 0.093 Uiso 1 1 calc R . .
C5A C 0.4509(4) 0.2853(3) -0.1175(2) 0.0712(13) Uani 1 1 d . . .
H5A H 0.3927 0.2649 -0.1479 0.085 Uiso 1 1 calc R . .
C6A C 0.4767(4) 0.2488(3) -0.06219(17) 0.0545(10) Uani 1 1 d . . .
C7A C 0.4305(3) 0.1774(2) -0.04177(18) 0.0542(10) Uani 1 1 d . . .
C8A C 0.3457(4) 0.1265(3) -0.0722(2) 0.0746(14) Uani 1 1 d . . .
H8A H 0.31 0.1362 -0.1115 0.089 Uiso 1 1 calc R . .
C9A C 0.3144(4) 0.0615(3) -0.0439(3) 0.0831(16) Uani 1 1 d . . .
H9A H 0.2562 0.0283 -0.0645 0.1 Uiso 1 1 calc R . .
C10A C 0.3663(4) 0.0442(3) 0.0134(3) 0.0761(14) Uani 1 1 d . . .
H10A H 0.3427 -0.0001 0.0311 0.091 Uiso 1 1 calc R . .
C11A C 0.4549(4) 0.0927(2) 0.0456(2) 0.0602(11) Uani 1 1 d . . .
H11A H 0.4925 0.0818 0.0844 0.072 Uiso 1 1 calc R . .
C12A C 0.4827(3) 0.1575(2) 0.01608(17) 0.0486(9) Uani 1 1 d . . .
C13A C 0.4860(3) 0.2812(2) 0.08910(16) 0.0452(8) Uani 1 1 d . . .
C14A C 0.5396(4) 0.3597(2) 0.19840(18) 0.0540(10) Uani 1 1 d . . .
C15A C 0.6188(5) 0.3132(3) 0.2369(2) 0.0717(13) Uani 1 1 d . . .
H15A H 0.6874 0.2922 0.2252 0.086 Uiso 1 1 calc R . .
C17A C 0.4974(10) 0.3283(6) 0.3086(4) 0.137(4) Uani 1 1 d . . .
H17A H 0.4815 0.316 0.346 0.165 Uiso 1 1 calc R . .
C16A C 0.5953(7) 0.2987(4) 0.2917(2) 0.103(2) Uani 1 1 d . . .
H16A H 0.6482 0.2677 0.3177 0.123 Uiso 1 1 calc R . .
C18A C 0.4168(7) 0.3777(5) 0.2716(4) 0.127(3) Uani 1 1 d . . .
H18A H 0.3508 0.3998 0.285 0.153 Uiso 1 1 calc R . .
C19A C 0.4382(4) 0.3932(3) 0.2133(3) 0.0826(16) Uani 1 1 d . . .
H19A H 0.3863 0.4243 0.1869 0.099 Uiso 1 1 calc R . .
F1A F 0.4576(2) 0.23258(13) 0.12921(10) 0.0602(6) Uani 1 1 d . . .
F2A F 0.38379(19) 0.30114(14) 0.05308(10) 0.0593(6) Uani 1 1 d . . .
O1A O 0.6894(3) 0.3564(2) 0.12253(13) 0.0714(9) Uani 1 1 d . . .
O2A O 0.5008(4) 0.43221(19) 0.09625(16) 0.0918(11) Uani 1 1 d . . .
S1A S 0.59119(8) 0.22823(5) 0.04708(4) 0.0436(2) Uani 1 1 d . . .
S2A S 0.56476(10) 0.36904(6) 0.12560(5) 0.0539(3) Uani 1 1 d . . .
C1C C 0.0651(5) 0.8952(3) 0.0299(2) 0.0781(15) Uani 1 1 d . . .
F1C F 0.0891(4) 0.9409(2) 0.07555(15) 0.1121(12) Uani 1 1 d . . .
F2C F -0.0481(3) 0.8704(3) 0.0276(2) 0.1380(16) Uani 1 1 d . . .
F3C F 0.0658(4) 0.9366(2) -0.01851(15) 0.1350(16) Uani 1 1 d . . .
O1C O 0.1574(3) 0.77656(18) 0.08727(13) 0.0662(8) Uani 1 1 d . . .
O2C O 0.2856(3) 0.85537(18) 0.03773(15) 0.0703(8) Uani 1 1 d . . .
O3C O 0.1327(3) 0.7740(2) -0.01927(13) 0.0747(9) Uani 1 1 d . . .
S1C S 0.17077(8) 0.81653(6) 0.03424(4) 0.0485(3) Uani 1 1 d . . .
C1B C 0.0138(3) 0.3313(2) 0.20611(16) 0.0477(9) Uani 1 1 d . . .
C2B C -0.0461(4) 0.4000(3) 0.2087(2) 0.0569(10) Uani 1 1 d . . .
H2B H -0.0987 0.4195 0.1757 0.068 Uiso 1 1 calc R . .
C3B C -0.0249(4) 0.4391(3) 0.2622(2) 0.0704(13) Uani 1 1 d . . .
H3B H -0.0627 0.4862 0.2656 0.085 Uiso 1 1 calc R . .
C4B C 0.0524(4) 0.4081(3) 0.3104(2) 0.0714(13) Uani 1 1 d . . .
H4B H 0.0656 0.4351 0.3461 0.086 Uiso 1 1 calc R . .
C5B C 0.1104(4) 0.3390(3) 0.30762(18) 0.0649(12) Uani 1 1 d . . .
H5B H 0.1613 0.3192 0.341 0.078 Uiso 1 1 calc R . .
C6B C 0.0919(3) 0.2992(3) 0.25429(17) 0.0520(9) Uani 1 1 d . . .
C7B C 0.1429(4) 0.2249(2) 0.24055(18) 0.0548(10) Uani 1 1 d . . .
C8B C 0.2260(4) 0.1784(3) 0.2757(2) 0.0719(13) Uani 1 1 d . . .
H8B H 0.2573 0.1925 0.3147 0.086 Uiso 1 1 calc R . .
C9B C 0.2625(5) 0.1115(4) 0.2533(3) 0.0911(17) Uani 1 1 d . . .
H9B H 0.3175 0.0797 0.2776 0.109 Uiso 1 1 calc R . .
C10B C 0.2194(5) 0.0897(3) 0.1949(3) 0.0913(17) Uani 1 1 d . . .
H10B H 0.248 0.0447 0.1802 0.11 Uiso 1 1 calc R . .
C11B C 0.1347(4) 0.1342(3) 0.1585(2) 0.0688(12) Uani 1 1 d . . .
H11B H 0.1034 0.1196 0.1196 0.083 Uiso 1 1 calc R . .
C12B C 0.0988(3) 0.2007(2) 0.18210(18) 0.0512(9) Uani 1 1 d . . .
C13B C 0.1128(3) 0.3133(2) 0.10216(17) 0.0488(9) Uani 1 1 d . . .
C14B C 0.1053(4) 0.4077(2) 0.00108(19) 0.0545(10) Uani 1 1 d . . .
C15B C 0.0277(5) 0.3761(3) -0.0477(2) 0.0695(12) Uani 1 1 d . . .
H15B H -0.0479 0.3559 -0.0441 0.083 Uiso 1 1 calc R . .
C16B C 0.0665(7) 0.3760(4) -0.1007(2) 0.0943(18) Uani 1 1 d . . .
H16B H 0.0171 0.3549 -0.1339 0.113 Uiso 1 1 calc R . .
C17B C 0.1790(8) 0.4069(4) -0.1057(3) 0.104(2) Uani 1 1 d . . .
H17B H 0.2031 0.4075 -0.1425 0.125 Uiso 1 1 calc R . .
C18B C 0.2544(5) 0.4364(3) -0.0576(3) 0.0910(17) Uani 1 1 d . . .
H18B H 0.3307 0.4553 -0.0614 0.109 Uiso 1 1 calc R . .
C19B C 0.2185(4) 0.4385(3) -0.0031(2) 0.0671(12) Uani 1 1 d . . .
H19B H 0.2686 0.4598 0.0298 0.08 Uiso 1 1 calc R . .
F1B F 0.21923(19) 0.32163(14) 0.13893(10) 0.0608(6) Uani 1 1 d . . .
F2B F 0.1273(2) 0.26251(13) 0.06064(10) 0.0569(6) Uani 1 1 d . . .
O1B O 0.1275(3) 0.46312(18) 0.10802(14) 0.0791(10) Uani 1 1 d . . .
O2B O -0.0694(3) 0.40316(18) 0.06298(14) 0.0704(9) Uani 1 1 d . . .
S1B S -0.00381(8) 0.26975(6) 0.14302(4) 0.0471(3) Uani 1 1 d . . .
S2B S 0.05914(10) 0.40817(6) 0.06963(5) 0.0546(3) Uani 1 1 d . . .
S1D S 0.75368(10) 0.12859(7) 0.20517(5) 0.0603(3) Uani 1 1 d . . .
C1D C 0.8461(6) 0.0454(3) 0.2003(3) 0.099(2) Uani 1 1 d . . .
F1D F 0.8889(4) 0.0479(3) 0.1468(2) 0.162(2) Uani 1 1 d . . .
F2D F 0.9482(3) 0.0454(2) 0.2364(2) 0.1324(15) Uani 1 1 d . . .
F3D F 0.7863(4) -0.0185(2) 0.1952(2) 0.1250(13) Uani 1 1 d . . .
O1D O 0.7148(6) 0.1142(3) 0.2578(2) 0.154(2) Uani 1 1 d . . .
O2D O 0.8356(3) 0.1905(2) 0.2088(2) 0.1160(16) Uani 1 1 d . . .
O3D O 0.6629(5) 0.1231(3) 0.1562(3) 0.154(2) Uani 1 1 d . . .



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_geom_special_details            
;
 All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell s.u.'s are taken
 into account individually in the estimation of s.u.'s in distances, angles
 and torsion angles; correlations between s.u.'s in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell s.u.'s is used for estimating s.u.'s 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
C1A C2A 1.370(6) . ?
C1A C6A 1.408(6) . ?
C1A S1A 1.772(4) . ?
C2A C3A 1.383(6) . ?
C2A H2A 0.93 . ?
C3A C4A 1.367(7) . ?
C3A H3A 0.93 . ?
C4A C5A 1.367(7) . ?
C4A H4A 0.93 . ?
C5A C6A 1.399(6) . ?
C5A H5A 0.93 . ?
C6A C7A 1.452(6) . ?
C7A C8A 1.385(6) . ?
C7A C12A 1.389(5) . ?
C8A C9A 1.377(8) . ?
C8A H8A 0.93 . ?
C9A C10A 1.367(7) . ?
C9A H9A 0.93 . ?
C10A C11A 1.401(6) . ?
C10A H10A 0.93 . ?
C11A C12A 1.378(6) . ?
C11A H11A 0.93 . ?
C12A S1A 1.779(4) . ?
C13A F2A 1.325(4) . ?
C13A F1A 1.327(4) . ?
C13A S2A 1.879(4) . ?
C13A S1A 1.886(4) . ?
C14A C19A 1.368(6) . ?
C14A C15A 1.388(6) . ?
C14A S2A 1.747(4) . ?
C15A C16A 1.349(7) . ?
C15A H15A 0.93 . ?
C17A C16A 1.327(11) . ?
C17A C18A 1.408(12) . ?
C17A H17A 0.93 . ?
C16A H16A 0.93 . ?
C18A C19A 1.424(10) . ?
C18A H18A 0.93 . ?
C19A H19A 0.93 . ?
O1A S2A 1.421(3) . ?
O2A S2A 1.410(4) . ?
C1C F1C 1.301(6) . ?
C1C F3C 1.323(6) . ?
C1C F2C 1.326(6) . ?
C1C S1C 1.794(5) . ?
O1C S1C 1.430(3) . ?
O2C S1C 1.436(3) . ?
O3C S1C 1.427(3) . ?
C1B C2B 1.375(6) . ?
C1B C6B 1.391(5) . ?
C1B S1B 1.778(4) . ?
C2B C3B 1.383(6) . ?
C2B H2B 0.93 . ?
C3B C4B 1.380(7) . ?
C3B H3B 0.93 . ?
C4B C5B 1.371(7) . ?
C4B H4B 0.93 . ?
C5B C6B 1.385(6) . ?
C5B H5B 0.93 . ?
C6B C7B 1.468(6) . ?
C7B C8B 1.374(6) . ?
C7B C12B 1.403(6) . ?
C8B C9B 1.363(8) . ?
C8B H8B 0.93 . ?
C9B C10B 1.387(8) . ?
C9B H9B 0.93 . ?
C10B C11B 1.377(7) . ?
C10B H10B 0.93 . ?
C11B C12B 1.366(6) . ?
C11B H11B 0.93 . ?
C12B S1B 1.782(4) . ?
C13B F2B 1.328(4) . ?
C13B F1B 1.331(4) . ?
C13B S2B 1.861(4) . ?
C13B S1B 1.892(4) . ?
C14B C19B 1.390(6) . ?
C14B C15B 1.394(6) . ?
C14B S2B 1.738(4) . ?
C15B C16B 1.360(7) . ?
C15B H15B 0.93 . ?
C16B C17B 1.389(9) . ?
C16B H16B 0.93 . ?
C17B C18B 1.357(9) . ?
C17B H17B 0.93 . ?
C18B C19B 1.377(7) . ?
C18B H18B 0.93 . ?
C19B H19B 0.93 . ?
O1B S2B 1.421(3) . ?
O2B S2B 1.415(3) . ?
S1D O3D 1.370(4) . ?
S1D O1D 1.375(4) . ?
S1D O2D 1.403(4) . ?
S1D C1D 1.789(6) . ?
C1D F2D 1.279(6) . ?
C1D F3D 1.290(7) . ?
C1D F1D 1.394(8) . ?

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
C2A C1A C6A 124.5(4) . . ?
C2A C1A S1A 125.1(3) . . ?
C6A C1A S1A 110.3(3) . . ?
C1A C2A C3A 116.5(4) . . ?
C1A C2A H2A 121.8 . . ?
C3A C2A H2A 121.8 . . ?
C4A C3A C2A 121.0(5) . . ?
C4A C3A H3A 119.5 . . ?
C2A C3A H3A 119.5 . . ?
C3A C4A C5A 122.1(4) . . ?
C3A C4A H4A 118.9 . . ?
C5A C4A H4A 118.9 . . ?
C4A C5A C6A 119.6(5) . . ?
C4A C5A H5A 120.2 . . ?
C6A C5A H5A 120.2 . . ?
C5A C6A C1A 116.3(4) . . ?
C5A C6A C7A 130.7(4) . . ?
C1A C6A C7A 112.9(4) . . ?
C8A C7A C12A 116.7(4) . . ?
C8A C7A C6A 129.2(4) . . ?
C12A C7A C6A 114.1(4) . . ?
C9A C8A C7A 119.7(5) . . ?
C9A C8A H8A 120.2 . . ?
C7A C8A H8A 120.2 . . ?
C10A C9A C8A 122.1(5) . . ?
C10A C9A H9A 118.9 . . ?
C8A C9A H9A 118.9 . . ?
C9A C10A C11A 120.5(5) . . ?
C9A C10A H10A 119.8 . . ?
C11A C10A H10A 119.8 . . ?
C12A C11A C10A 115.6(4) . . ?
C12A C11A H11A 122.2 . . ?
C10A C11A H11A 122.2 . . ?
C11A C12A C7A 125.4(4) . . ?
C11A C12A S1A 124.5(3) . . ?
C7A C12A S1A 110.2(3) . . ?
F2A C13A F1A 108.1(3) . . ?
F2A C13A S2A 110.1(3) . . ?
F1A C13A S2A 111.1(2) . . ?
F2A C13A S1A 110.7(2) . . ?
F1A C13A S1A 106.9(2) . . ?
S2A C13A S1A 109.84(18) . . ?
C19A C14A C15A 123.2(5) . . ?
C19A C14A S2A 118.8(4) . . ?
C15A C14A S2A 117.8(3) . . ?
C16A C15A C14A 119.3(6) . . ?
C16A C15A H15A 120.3 . . ?
C14A C15A H15A 120.3 . . ?
C16A C17A C18A 121.9(7) . . ?
C16A C17A H17A 119 . . ?
C18A C17A H17A 119 . . ?
C17A C16A C15A 120.6(8) . . ?
C17A C16A H16A 119.7 . . ?
C15A C16A H16A 119.7 . . ?
C17A C18A C19A 118.7(6) . . ?
C17A C18A H18A 120.6 . . ?
C19A C18A H18A 120.6 . . ?
C14A C19A C18A 116.2(6) . . ?
C14A C19A H19A 121.9 . . ?
C18A C19A H19A 121.9 . . ?
C1A S1A C12A 92.60(19) . . ?
C1A S1A C13A 98.69(17) . . ?
C12A S1A C13A 95.71(16) . . ?
O2A S2A O1A 120.7(2) . . ?
O2A S2A C14A 111.8(2) . . ?
O1A S2A C14A 111.2(2) . . ?
O2A S2A C13A 105.41(19) . . ?
O1A S2A C13A 103.57(17) . . ?
C14A S2A C13A 101.85(17) . . ?
F1C C1C F3C 108.0(5) . . ?
F1C C1C F2C 106.6(4) . . ?
F3C C1C F2C 107.1(4) . . ?
F1C C1C S1C 112.6(3) . . ?
F3C C1C S1C 110.9(3) . . ?
F2C C1C S1C 111.5(4) . . ?
O3C S1C O1C 114.6(2) . . ?
O3C S1C O2C 114.42(19) . . ?
O1C S1C O2C 114.25(19) . . ?
O3C S1C C1C 104.9(2) . . ?
O1C S1C C1C 104.3(2) . . ?
O2C S1C C1C 102.4(2) . . ?
C2B C1B C6B 123.6(4) . . ?
C2B C1B S1B 125.0(3) . . ?
C6B C1B S1B 111.4(3) . . ?
C1B C2B C3B 117.3(4) . . ?
C1B C2B H2B 121.4 . . ?
C3B C2B H2B 121.4 . . ?
C4B C3B C2B 119.8(4) . . ?
C4B C3B H3B 120.1 . . ?
C2B C3B H3B 120.1 . . ?
C5B C4B C3B 122.4(4) . . ?
C5B C4B H4B 118.8 . . ?
C3B C4B H4B 118.8 . . ?
C4B C5B C6B 118.8(4) . . ?
C4B C5B H5B 120.6 . . ?
C6B C5B H5B 120.6 . . ?
C5B C6B C1B 118.1(4) . . ?
C5B C6B C7B 128.8(4) . . ?
C1B C6B C7B 113.1(4) . . ?
C8B C7B C12B 117.7(4) . . ?
C8B C7B C6B 129.6(4) . . ?
C12B C7B C6B 112.7(4) . . ?
C9B C8B C7B 119.7(5) . . ?
C9B C8B H8B 120.1 . . ?
C7B C8B H8B 120.1 . . ?
C8B C9B C10B 121.4(5) . . ?
C8B C9B H9B 119.3 . . ?
C10B C9B H9B 119.3 . . ?
C11B C10B C9B 120.6(5) . . ?
C11B C10B H10B 119.7 . . ?
C9B C10B H10B 119.7 . . ?
C12B C11B C10B 117.0(5) . . ?
C12B C11B H11B 121.5 . . ?
C10B C11B H11B 121.5 . . ?
C11B C12B C7B 123.6(4) . . ?
C11B C12B S1B 125.4(3) . . ?
C7B C12B S1B 111.0(3) . . ?
F2B C13B F1B 108.3(3) . . ?
F2B C13B S2B 112.0(3) . . ?
F1B C13B S2B 109.9(3) . . ?
F2B C13B S1B 105.8(3) . . ?
F1B C13B S1B 110.1(3) . . ?
S2B C13B S1B 110.6(2) . . ?
C19B C14B C15B 122.3(4) . . ?
C19B C14B S2B 118.9(3) . . ?
C15B C14B S2B 118.8(3) . . ?
C16B C15B C14B 117.6(5) . . ?
C16B C15B H15B 121.2 . . ?
C14B C15B H15B 121.2 . . ?
C15B C16B C17B 120.8(6) . . ?
C15B C16B H16B 119.6 . . ?
C17B C16B H16B 119.6 . . ?
C18B C17B C16B 121.0(5) . . ?
C18B C17B H17B 119.5 . . ?
C16B C17B H17B 119.5 . . ?
C17B C18B C19B 120.3(5) . . ?
C17B C18B H18B 119.8 . . ?
C19B C18B H18B 119.8 . . ?
C18B C19B C14B 118.0(5) . . ?
C18B C19B H19B 121 . . ?
C14B C19B H19B 121 . . ?
C1B S1B C12B 91.79(19) . . ?
C1B S1B C13B 100.20(17) . . ?
C12B S1B C13B 94.68(17) . . ?
O2B S2B O1B 121.7(2) . . ?
O2B S2B C14B 111.3(2) . . ?
O1B S2B C14B 110.3(2) . . ?
O2B S2B C13B 103.51(18) . . ?
O1B S2B C13B 104.49(19) . . ?
C14B S2B C13B 103.34(18) . . ?
O3D S1D O1D 113.6(4) . . ?
O3D S1D O2D 118.5(3) . . ?
O1D S1D O2D 113.2(3) . . ?
O3D S1D C1D 103.9(3) . . ?
O1D S1D C1D 100.7(4) . . ?
O2D S1D C1D 104.2(3) . . ?
F2D C1D F3D 116.2(6) . . ?
F2D C1D F1D 99.2(6) . . ?
F3D C1D F1D 101.6(5) . . ?
F2D C1D S1D 114.5(4) . . ?
F3D C1D S1D 114.0(5) . . ?
F1D C1D S1D 108.8(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
C6A C1A C2A C3A 1.2(6) . . . . ?
S1A C1A C2A C3A 177.1(3) . . . . ?
C1A C2A C3A C4A -0.1(7) . . . . ?
C2A C3A C4A C5A -0.9(8) . . . . ?
C3A C4A C5A C6A 0.8(7) . . . . ?
C4A C5A C6A C1A 0.2(6) . . . . ?
C4A C5A C6A C7A -176.6(4) . . . . ?
C2A C1A C6A C5A -1.3(6) . . . . ?
S1A C1A C6A C5A -177.7(3) . . . . ?
C2A C1A C6A C7A 176.1(4) . . . . ?
S1A C1A C6A C7A -0.3(4) . . . . ?
C5A C6A C7A C8A -1.2(7) . . . . ?
C1A C6A C7A C8A -178.1(4) . . . . ?
C5A C6A C7A C12A 176.9(4) . . . . ?
C1A C6A C7A C12A 0.0(5) . . . . ?
C12A C7A C8A C9A 2.1(6) . . . . ?
C6A C7A C8A C9A -179.9(4) . . . . ?
C7A C8A C9A C10A -1.3(8) . . . . ?
C8A C9A C10A C11A -0.3(8) . . . . ?
C9A C10A C11A C12A 1.0(7) . . . . ?
C10A C11A C12A C7A -0.1(6) . . . . ?
C10A C11A C12A S1A 179.8(3) . . . . ?
C8A C7A C12A C11A -1.4(6) . . . . ?
C6A C7A C12A C11A -179.8(4) . . . . ?
C8A C7A C12A S1A 178.7(3) . . . . ?
C6A C7A C12A S1A 0.3(4) . . . . ?
C19A C14A C15A C16A 1.0(7) . . . . ?
S2A C14A C15A C16A -173.6(4) . . . . ?
C18A C17A C16A C15A -2.3(11) . . . . ?
C14A C15A C16A C17A 0.2(8) . . . . ?
C16A C17A C18A C19A 3.1(11) . . . . ?
C15A C14A C19A C18A -0.1(7) . . . . ?
S2A C14A C19A C18A 174.5(4) . . . . ?
C17A C18A C19A C14A -1.8(8) . . . . ?
C2A C1A S1A C12A -176.0(3) . . . . ?
C6A C1A S1A C12A 0.4(3) . . . . ?
C2A C1A S1A C13A 87.8(3) . . . . ?
C6A C1A S1A C13A -95.8(3) . . . . ?
C11A C12A S1A C1A 179.7(4) . . . . ?
C7A C12A S1A C1A -0.4(3) . . . . ?
C11A C12A S1A C13A -81.3(4) . . . . ?
C7A C12A S1A C13A 98.6(3) . . . . ?
F2A C13A S1A C1A 39.6(3) . . . . ?
F1A C13A S1A C1A 157.1(2) . . . . ?
S2A C13A S1A C1A -82.2(2) . . . . ?
F2A C13A S1A C12A -53.9(3) . . . . ?
F1A C13A S1A C12A 63.6(3) . . . . ?
S2A C13A S1A C12A -175.7(2) . . . . ?
C19A C14A S2A O2A 21.0(4) . . . . ?
C15A C14A S2A O2A -164.1(3) . . . . ?
C19A C14A S2A O1A 159.1(3) . . . . ?
C15A C14A S2A O1A -26.0(4) . . . . ?
C19A C14A S2A C13A -91.2(4) . . . . ?
C15A C14A S2A C13A 83.7(3) . . . . ?
F2A C13A S2A O2A -9.2(3) . . . . ?
F1A C13A S2A O2A -129.0(3) . . . . ?
S1A C13A S2A O2A 112.9(2) . . . . ?
F2A C13A S2A O1A -136.9(3) . . . . ?
F1A C13A S2A O1A 103.4(3) . . . . ?
S1A C13A S2A O1A -14.7(2) . . . . ?
F2A C13A S2A C14A 107.6(3) . . . . ?
F1A C13A S2A C14A -12.1(3) . . . . ?
S1A C13A S2A C14A -130.2(2) . . . . ?
F1C C1C S1C O3C -178.8(4) . . . . ?
F3C C1C S1C O3C -57.6(5) . . . . ?
F2C C1C S1C O3C 61.5(4) . . . . ?
F1C C1C S1C O1C 60.4(5) . . . . ?
F3C C1C S1C O1C -178.5(4) . . . . ?
F2C C1C S1C O1C -59.4(4) . . . . ?
F1C C1C S1C O2C -59.0(5) . . . . ?
F3C C1C S1C O2C 62.1(5) . . . . ?
F2C C1C S1C O2C -178.7(4) . . . . ?
C6B C1B C2B C3B 1.0(6) . . . . ?
S1B C1B C2B C3B 177.6(3) . . . . ?
C1B C2B C3B C4B -0.9(6) . . . . ?
C2B C3B C4B C5B 0.1(7) . . . . ?
C3B C4B C5B C6B 0.8(7) . . . . ?
C4B C5B C6B C1B -0.7(6) . . . . ?
C4B C5B C6B C7B -179.7(4) . . . . ?
C2B C1B C6B C5B -0.1(6) . . . . ?
S1B C1B C6B C5B -177.1(3) . . . . ?
C2B C1B C6B C7B 179.0(4) . . . . ?
S1B C1B C6B C7B 2.0(4) . . . . ?
C5B C6B C7B C8B -3.9(7) . . . . ?
C1B C6B C7B C8B 177.1(4) . . . . ?
C5B C6B C7B C12B 177.1(4) . . . . ?
C1B C6B C7B C12B -2.0(5) . . . . ?
C12B C7B C8B C9B 0.1(7) . . . . ?
C6B C7B C8B C9B -179.0(5) . . . . ?
C7B C8B C9B C10B 1.4(8) . . . . ?
C8B C9B C10B C11B -2.3(9) . . . . ?
C9B C10B C11B C12B 1.8(8) . . . . ?
C10B C11B C12B C7B -0.3(7) . . . . ?
C10B C11B C12B S1B 176.9(4) . . . . ?
C8B C7B C12B C11B -0.6(6) . . . . ?
C6B C7B C12B C11B 178.6(4) . . . . ?
C8B C7B C12B S1B -178.2(3) . . . . ?
C6B C7B C12B S1B 1.0(4) . . . . ?
C19B C14B C15B C16B 0.1(7) . . . . ?
S2B C14B C15B C16B -179.5(4) . . . . ?
C14B C15B C16B C17B -0.6(8) . . . . ?
C15B C16B C17B C18B 1.6(9) . . . . ?
C16B C17B C18B C19B -2.3(9) . . . . ?
C17B C18B C19B C14B 1.8(8) . . . . ?
C15B C14B C19B C18B -0.7(7) . . . . ?
S2B C14B C19B C18B 178.9(4) . . . . ?
C2B C1B S1B C12B -178.2(4) . . . . ?
C6B C1B S1B C12B -1.2(3) . . . . ?
C2B C1B S1B C13B 86.8(4) . . . . ?
C6B C1B S1B C13B -96.3(3) . . . . ?
C11B C12B S1B C1B -177.5(4) . . . . ?
C7B C12B S1B C1B 0.1(3) . . . . ?
C11B C12B S1B C13B -77.1(4) . . . . ?
C7B C12B S1B C13B 100.5(3) . . . . ?
F2B C13B S1B C1B 166.9(2) . . . . ?
F1B C13B S1B C1B 50.1(3) . . . . ?
S2B C13B S1B C1B -71.7(2) . . . . ?
F2B C13B S1B C12B 74.2(3) . . . . ?
F1B C13B S1B C12B -42.6(3) . . . . ?
S2B C13B S1B C12B -164.3(2) . . . . ?
C19B C14B S2B O2B 157.7(3) . . . . ?
C15B C14B S2B O2B -22.7(4) . . . . ?
C19B C14B S2B O1B 19.4(4) . . . . ?
C15B C14B S2B O1B -161.0(3) . . . . ?
C19B C14B S2B C13B -91.8(4) . . . . ?
C15B C14B S2B C13B 87.8(4) . . . . ?
F2B C13B S2B O2B 93.0(3) . . . . ?
F1B C13B S2B O2B -146.6(3) . . . . ?
S1B C13B S2B O2B -24.7(3) . . . . ?
F2B C13B S2B O1B -138.6(3) . . . . ?
F1B C13B S2B O1B -18.2(3) . . . . ?
S1B C13B S2B O1B 103.7(2) . . . . ?
F2B C13B S2B C14B -23.1(3) . . . . ?
F1B C13B S2B C14B 97.3(3) . . . . ?
S1B C13B S2B C14B -140.8(2) . . . . ?
O3D S1D C1D F2D 168.9(6) . . . . ?
O1D S1D C1D F2D -73.3(6) . . . . ?
O2D S1D C1D F2D 44.1(7) . . . . ?
O3D S1D C1D F3D -53.8(6) . . . . ?
O1D S1D C1D F3D 64.0(6) . . . . ?
O2D S1D C1D F3D -178.5(5) . . . . ?
O3D S1D C1D F1D 58.9(5) . . . . ?
O1D S1D C1D F1D 176.7(4) . . . . ?
O2D S1D C1D F1D -65.9(5) . . . . ?

# END of CIF
