# Electronic Supplementary Material (ESI) for Organic & Biomolecular Chemistry.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_191126a
_database_code_depnum_ccdc_archive 'CCDC 2193249'
loop_
_audit_author_name
_audit_author_address
'Yasunori Yamada'
;Saga University
Japan
;
_audit_update_record             
;
2022-07-28 deposited with the CCDC.	2023-10-09 downloaded from the CCDC.
;

#==============================================================================
# CHEMICAL DATA

_chemical_formula_sum            'C46 H36 F12 O2 S4'
_chemical_formula_moiety         'C46 H36 F12 O2 S4'
_chemical_formula_weight         977.01
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_space_group_crystal_system      triclinic
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
_space_group_IT_number           2
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 -X,-Y,-Z
#------------------------------------------------------------------------------
_cell_length_a                   9.7989(14)
_cell_length_b                   15.076(2)
_cell_length_c                   15.426(2)
_cell_angle_alpha                89.510(5)
_cell_angle_beta                 83.259(4)
_cell_angle_gamma                86.852(4)
_cell_volume                     2259.7(5)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    8200
_cell_measurement_theta_min      3.00
_cell_measurement_theta_max      27.50
_cell_measurement_temperature    113
#------------------------------------------------------------------------------
_exptl_crystal_description       prism
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.360
_exptl_crystal_size_mid          0.280
_exptl_crystal_size_min          0.280
_exptl_crystal_density_diffrn    1.436
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1000.00
_exptl_absorpt_coefficient_mu    0.297
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_absorpt_correction_T_min  0.836
_exptl_absorpt_correction_T_max  0.920

#==============================================================================
# EXPERIMENTAL DATA

_diffrn_ambient_temperature      113
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_measurement_device_type  'Rigaku Saturn724'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 14.222
_diffrn_reflns_number            32623
_diffrn_reflns_av_unetI/netI     0.0628
_diffrn_reflns_av_R_equivalents  0.0804
_diffrn_reflns_theta_max         27.489
_diffrn_reflns_theta_min         3.013
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.949
_diffrn_measured_fraction_theta_full 0.981
_diffrn_reflns_Laue_measured_fraction_max 0.949
_diffrn_reflns_Laue_measured_fraction_full 0.981
_diffrn_reflns_point_group_measured_fraction_max 0.949
_diffrn_reflns_point_group_measured_fraction_full 0.981
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_reflns_number_total             9840
_reflns_number_gt                7702
_reflns_threshold_expression     F²>2.0σ(F²)
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

#==============================================================================
# REFINEMENT DATA

_refine_special_details          
;
    Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_all          0.0564
_refine_ls_R_factor_gt           0.0480
_refine_ls_wR_factor_ref         0.1370
_refine_ls_wR_factor_gt          0.1298
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         9840
_refine_ls_number_parameters     581
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0673P)²+0.3260P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.001
_refine_diff_density_max         0.82
_refine_diff_density_min         -0.81
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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 for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Table 6.1.1.4)
;
O O 0.0106 0.0060
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
F F 0.0171 0.0103
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
S S 0.1246 0.1234
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

#==============================================================================
# ATOMIC COORDINATES AND THERMAL PARAMETERS

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 0.57125(5) 0.53404(3) 0.60717(3) 0.02474(12) Uani 1 1 d . . . . .
S2 S 0.37820(5) 0.67053(3) 0.71141(3) 0.02275(12) Uani 1 1 d . . . . .
S3 S 0.91519(5) -0.02447(3) 0.89461(3) 0.02521(13) Uani 1 1 d . . . . .
S4 S 1.10275(5) -0.15393(3) 0.77891(3) 0.02252(12) Uani 1 1 d . . . . .
F1 F 0.5608(2) 0.31280(11) 0.69465(9) 0.0895(7) Uani 1 1 d . . . . .
F2 F 0.39858(13) 0.34870(9) 0.79126(14) 0.0827(6) Uani 1 1 d . . . . .
F3 F 0.58276(16) 0.28943(9) 0.82441(11) 0.0645(5) Uani 1 1 d . . . . .
F4 F 0.42635(13) 0.47587(9) 0.92467(8) 0.0453(3) Uani 1 1 d . . . . .
F5 F 0.26574(11) 0.53746(9) 0.85912(7) 0.0393(3) Uani 1 1 d . . . . .
F6 F 0.42451(13) 0.61486(8) 0.89755(7) 0.0385(3) Uani 1 1 d . . . . .
F7 F 0.86850(14) 0.23900(9) 0.75052(15) 0.0912(7) Uani 1 1 d . . . . .
F8 F 1.00632(19) 0.16947(10) 0.82473(9) 0.0724(6) Uani 1 1 d . . . . .
F9 F 1.06058(15) 0.18611(9) 0.69195(9) 0.0552(4) Uani 1 1 d . . . . .
F10 F 1.02065(12) 0.04493(7) 0.57548(7) 0.0325(3) Uani 1 1 d . . . . .
F11 F 1.04621(12) -0.09435(7) 0.60279(7) 0.0321(3) Uani 1 1 d . . . . .
F12 F 1.19910(11) -0.00583(9) 0.63148(7) 0.0377(3) Uani 1 1 d . . . . .
O1 O 0.78009(12) 0.52186(8) 0.78194(9) 0.0264(3) Uani 1 1 d . . . . .
O2 O 0.69919(12) 0.00933(8) 0.70779(9) 0.0268(3) Uani 1 1 d . . . . .
C1 C 0.72125(18) 0.44351(12) 0.78146(12) 0.0227(4) Uani 1 1 d . . . . .
H1 H 0.777086 0.390142 0.783314 0.027 Uiso 1 1 calc R U . . .
C2 C 0.58684(18) 0.43877(11) 0.77845(12) 0.0212(4) Uani 1 1 d . . . . .
C3 C 0.48826(16) 0.51734(11) 0.77841(11) 0.0189(4) Uani 1 1 d . . . . .
C4 C 0.47935(17) 0.56925(11) 0.70760(11) 0.0193(4) Uani 1 1 d . . . . .
C5 C 0.53242(18) 0.34885(12) 0.77195(12) 0.0236(4) Uani 1 1 d . . . . .
C6 C 0.40106(18) 0.53664(13) 0.86415(12) 0.0247(4) Uani 1 1 d . . . . .
C7 C 0.64103(19) 0.63425(12) 0.56590(13) 0.0262(4) Uani 1 1 d . . . . .
C8 C 0.7300(2) 0.67767(14) 0.61279(15) 0.0382(5) Uani 1 1 d . . . . .
H8 H 0.749072 0.655809 0.668285 0.046 Uiso 1 1 calc R U . . .
C9 C 0.7906(2) 0.75300(16) 0.57816(18) 0.0503(7) Uani 1 1 d . . . . .
H9 H 0.851220 0.783143 0.610013 0.060 Uiso 1 1 calc R U . . .
C10 C 0.7629(3) 0.78439(15) 0.49705(17) 0.0515(7) Uani 1 1 d . . . . .
H10 H 0.804599 0.836006 0.473234 0.062 Uiso 1 1 calc R U . . .
C11 C 0.6750(3) 0.74092(14) 0.45103(15) 0.0448(6) Uani 1 1 d . . . . .
H11 H 0.656963 0.762454 0.395214 0.054 Uiso 1 1 calc R U . . .
C12 C 0.6122(2) 0.66570(13) 0.48535(13) 0.0340(5) Uani 1 1 d . . . . .
H12 H 0.550308 0.636369 0.453800 0.041 Uiso 1 1 calc R U . . .
C13 C 0.28995(17) 0.66165(12) 0.61761(11) 0.0222(4) Uani 1 1 d . . . . .
C14 C 0.2705(2) 0.73760(13) 0.56830(12) 0.0285(4) Uani 1 1 d . . . . .
H14 H 0.309107 0.791321 0.582421 0.034 Uiso 1 1 calc R U . . .
C15 C 0.1944(2) 0.73461(15) 0.49833(13) 0.0381(5) Uani 1 1 d . . . . .
H15 H 0.178781 0.786838 0.465213 0.046 Uiso 1 1 calc R U . . .
C16 C 0.1408(2) 0.65552(16) 0.47636(14) 0.0395(5) Uani 1 1 d . . . . .
H16 H 0.090436 0.653300 0.427501 0.047 Uiso 1 1 calc R U . . .
C17 C 0.1610(2) 0.58017(15) 0.52571(14) 0.0374(5) Uani 1 1 d . . . . .
H17 H 0.124048 0.526128 0.510853 0.045 Uiso 1 1 calc R U . . .
C18 C 0.23474(19) 0.58295(13) 0.59666(13) 0.0297(4) Uani 1 1 d . . . . .
H18 H 0.247536 0.531153 0.630923 0.036 Uiso 1 1 calc R U . . .
C19 C 0.92163(18) 0.52029(13) 0.80500(13) 0.0268(4) Uani 1 1 d . . . . .
C20 C 1.00849(18) 0.45284(13) 0.75181(13) 0.0286(4) Uani 1 1 d . . . . .
C21 C 1.0817(2) 0.39961(14) 0.71189(16) 0.0395(5) Uani 1 1 d . . . . .
H21 H 1.140965 0.356553 0.679602 0.047 Uiso 1 1 calc R U . . .
C22 C 0.96863(19) 0.61315(12) 0.78340(14) 0.0324(5) Uani 1 1 d . . . . .
H22A H 0.905195 0.656975 0.815799 0.039 Uiso 1 1 calc R U . . .
H22B H 0.969536 0.624026 0.720612 0.039 Uiso 1 1 calc R U . . .
H22C H 1.061471 0.618322 0.799847 0.039 Uiso 1 1 calc R U . . .
C23 C 0.9186(2) 0.49854(16) 0.90159(14) 0.0403(5) Uani 1 1 d . . . . .
H23A H 0.885303 0.438907 0.912662 0.048 Uiso 1 1 calc R U . . .
H23B H 0.856987 0.542061 0.935736 0.048 Uiso 1 1 calc R U . . .
H23C H 1.011626 0.500616 0.918653 0.048 Uiso 1 1 calc R U . . .
C24 C 0.75914(18) 0.08518(12) 0.72281(12) 0.0232(4) Uani 1 1 d . . . . .
H24 H 0.705560 0.139767 0.727152 0.028 Uiso 1 1 calc R U . . .
C25 C 0.89205(17) 0.08433(11) 0.73156(11) 0.0196(4) Uani 1 1 d . . . . .
C26 C 0.98585(17) 0.00318(11) 0.72321(11) 0.0174(3) Uani 1 1 d . . . . .
C27 C 1.00050(17) -0.05273(11) 0.79016(11) 0.0181(4) Uani 1 1 d . . . . .
C28 C 0.95395(18) 0.16901(12) 0.74911(12) 0.0245(4) Uani 1 1 d . . . . .
C29 C 1.06272(18) -0.01341(12) 0.63382(11) 0.0216(4) Uani 1 1 d . . . . .
C30 C 0.8324(2) -0.12472(12) 0.92262(12) 0.0277(4) Uani 1 1 d . . . . .
C31 C 0.7348(2) -0.15400(14) 0.87271(15) 0.0373(5) Uani 1 1 d . . . . .
H31 H 0.715168 -0.122099 0.821858 0.045 Uiso 1 1 calc R U . . .
C32 C 0.6660(2) -0.22996(15) 0.89723(17) 0.0449(6) Uani 1 1 d . . . . .
H32 H 0.600329 -0.250605 0.862544 0.054 Uiso 1 1 calc R U . . .
C33 C 0.6926(2) -0.27540(15) 0.97160(16) 0.0456(6) Uani 1 1 d . . . . .
H33 H 0.644046 -0.326702 0.988862 0.055 Uiso 1 1 calc R U . . .
C34 C 0.7898(3) -0.24648(15) 1.02121(15) 0.0465(6) Uani 1 1 d . . . . .
H34 H 0.808554 -0.278502 1.072182 0.056 Uiso 1 1 calc R U . . .
C35 C 0.8610(2) -0.17060(14) 0.99719(13) 0.0373(5) Uani 1 1 d . . . . .
H35 H 0.927898 -0.150784 1.031386 0.045 Uiso 1 1 calc R U . . .
C36 C 1.19416(18) -0.14857(12) 0.87149(11) 0.0231(4) Uani 1 1 d . . . . .
C37 C 1.1979(2) -0.22109(13) 0.92719(13) 0.0321(5) Uani 1 1 d . . . . .
H37 H 1.148498 -0.271858 0.917511 0.038 Uiso 1 1 calc R U . . .
C38 C 1.2743(2) -0.21884(15) 0.99698(14) 0.0411(5) Uani 1 1 d . . . . .
H38 H 1.278172 -0.268763 1.034787 0.049 Uiso 1 1 calc R U . . .
C39 C 1.3450(2) -0.14507(16) 1.01234(14) 0.0413(6) Uani 1 1 d . . . . .
H39 H 1.396109 -0.143886 1.060917 0.050 Uiso 1 1 calc R U . . .
C40 C 1.3410(2) -0.07253(16) 0.95655(14) 0.0380(5) Uani 1 1 d . . . . .
H40 H 1.389737 -0.021584 0.966765 0.046 Uiso 1 1 calc R U . . .
C41 C 1.26622(19) -0.07450(13) 0.88612(13) 0.0297(4) Uani 1 1 d . . . . .
H41 H 1.264105 -0.025038 0.847641 0.036 Uiso 1 1 calc R U . . .
C42 C 0.56166(18) 0.01852(13) 0.67861(14) 0.0300(4) Uani 1 1 d . . . . .
C43 C 0.47072(19) 0.07674(13) 0.73951(14) 0.0305(5) Uani 1 1 d . . . . .
C44 C 0.3973(2) 0.12378(14) 0.78613(17) 0.0436(6) Uani 1 1 d . . . . .
H44 H 0.337729 0.161978 0.823983 0.052 Uiso 1 1 calc R U . . .
C45 C 0.5139(2) -0.07578(14) 0.68163(17) 0.0428(6) Uani 1 1 d . . . . .
H45A H 0.508126 -0.098014 0.741758 0.051 Uiso 1 1 calc R U . . .
H45B H 0.579702 -0.113973 0.644050 0.051 Uiso 1 1 calc R U . . .
H45C H 0.423068 -0.076181 0.661013 0.051 Uiso 1 1 calc R U . . .
C46 C 0.5750(2) 0.05796(16) 0.58746(14) 0.0441(6) Uani 1 1 d . . . . .
H46A H 0.642007 0.021432 0.549039 0.053 Uiso 1 1 calc R U . . .
H46B H 0.606124 0.118496 0.589442 0.053 Uiso 1 1 calc R U . . .
H46C H 0.485393 0.059430 0.564985 0.053 Uiso 1 1 calc R U . . .


#==============================================================================
_computing_data_collection       'CrystalClear-SM Expert 2.0 r16 (Rigaku, 2014)'
_computing_cell_refinement       'CrystalClear-SM Expert 2.0 r16'
_computing_data_reduction        'CrystalClear-SM Expert 2.0 r16'
_computing_structure_solution    'SHELXT Version 2018/2 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL Version 2018/3 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.3 (Rigaku, 2018)'
_computing_molecular_graphics    'CrystalStructure 4.3'

#==============================================================================
# MOLECULAR GEOMETRY

_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 C4 1.7682(17) . ?
S1 C7 1.7748(18) . ?
S2 C4 1.7718(18) . ?
S2 C13 1.7802(19) . ?
S3 C27 1.7700(17) . ?
S3 C30 1.7805(19) . ?
S4 C27 1.7770(17) . ?
S4 C36 1.7772(19) . ?
F1 C5 1.308(2) . ?
F2 C5 1.310(2) . ?
F3 C5 1.317(2) . ?
F4 C6 1.337(2) . ?
F5 C6 1.337(2) . ?
F6 C6 1.333(2) . ?
F7 C28 1.309(2) . ?
F8 C28 1.329(2) . ?
F9 C28 1.321(2) . ?
F10 C29 1.337(2) . ?
F11 C29 1.339(2) . ?
F12 C29 1.344(2) . ?
O1 C1 1.343(2) . ?
O1 C19 1.471(2) . ?
O2 C24 1.348(2) . ?
O2 C42 1.469(2) . ?
C1 C2 1.329(2) . ?
C1 H1 0.9500 . ?
C2 C3 1.487(2) . ?
C2 C5 1.492(2) . ?
C3 C4 1.347(2) . ?
C3 C6 1.509(2) . ?
C7 C12 1.381(3) . ?
C7 C8 1.389(3) . ?
C8 C9 1.385(3) . ?
C8 H8 0.9500 . ?
C9 C10 1.385(4) . ?
C9 H9 0.9500 . ?
C10 C11 1.374(4) . ?
C10 H10 0.9500 . ?
C11 C12 1.391(3) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C13 C14 1.386(3) . ?
C13 C18 1.387(3) . ?
C14 C15 1.384(3) . ?
C14 H14 0.9500 . ?
C15 C16 1.389(3) . ?
C15 H15 0.9500 . ?
C16 C17 1.380(3) . ?
C16 H16 0.9500 . ?
C17 C18 1.383(3) . ?
C17 H17 0.9500 . ?
C18 H18 0.9500 . ?
C19 C20 1.479(3) . ?
C19 C22 1.520(3) . ?
C19 C23 1.520(3) . ?
C20 C21 1.175(3) . ?
C21 H21 0.9500 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 C25 1.324(2) . ?
C24 H24 0.9500 . ?
C25 C28 1.483(2) . ?
C25 C26 1.486(2) . ?
C26 C27 1.343(2) . ?
C26 C29 1.508(2) . ?
C30 C35 1.386(3) . ?
C30 C31 1.388(3) . ?
C31 C32 1.388(3) . ?
C31 H31 0.9500 . ?
C32 C33 1.375(3) . ?
C32 H32 0.9500 . ?
C33 C34 1.381(4) . ?
C33 H33 0.9500 . ?
C34 C35 1.397(3) . ?
C34 H34 0.9500 . ?
C35 H35 0.9500 . ?
C36 C37 1.386(3) . ?
C36 C41 1.387(3) . ?
C37 C38 1.383(3) . ?
C37 H37 0.9500 . ?
C38 C39 1.378(3) . ?
C38 H38 0.9500 . ?
C39 C40 1.387(3) . ?
C39 H39 0.9500 . ?
C40 C41 1.382(3) . ?
C40 H40 0.9500 . ?
C41 H41 0.9500 . ?
C42 C43 1.476(3) . ?
C42 C46 1.516(3) . ?
C42 C45 1.520(3) . ?
C43 C44 1.170(3) . ?
C44 H44 0.9500 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 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
C4 S1 C7 101.88(8) . . ?
C4 S2 C13 101.81(8) . . ?
C27 S3 C30 100.34(8) . . ?
C27 S4 C36 100.70(8) . . ?
C1 O1 C19 116.87(14) . . ?
C24 O2 C42 116.69(14) . . ?
C2 C1 O1 121.65(16) . . ?
C2 C1 H1 119.2 . . ?
O1 C1 H1 119.2 . . ?
C1 C2 C3 124.20(16) . . ?
C1 C2 C5 117.73(16) . . ?
C3 C2 C5 118.04(15) . . ?
C4 C3 C2 122.56(15) . . ?
C4 C3 C6 122.05(16) . . ?
C2 C3 C6 115.37(15) . . ?
C3 C4 S1 118.46(13) . . ?
C3 C4 S2 122.44(13) . . ?
S1 C4 S2 119.10(10) . . ?
F1 C5 F2 106.52(18) . . ?
F1 C5 F3 103.65(18) . . ?
F2 C5 F3 105.08(16) . . ?
F1 C5 C2 113.85(15) . . ?
F2 C5 C2 112.99(16) . . ?
F3 C5 C2 113.85(15) . . ?
F6 C6 F5 106.25(15) . . ?
F6 C6 F4 106.04(15) . . ?
F5 C6 F4 106.00(14) . . ?
F6 C6 C3 112.66(14) . . ?
F5 C6 C3 113.80(15) . . ?
F4 C6 C3 111.52(15) . . ?
C12 C7 C8 120.63(18) . . ?
C12 C7 S1 119.62(16) . . ?
C8 C7 S1 119.65(16) . . ?
C9 C8 C7 119.6(2) . . ?
C9 C8 H8 120.2 . . ?
C7 C8 H8 120.2 . . ?
C8 C9 C10 120.0(2) . . ?
C8 C9 H9 120.0 . . ?
C10 C9 H9 120.0 . . ?
C11 C10 C9 120.0(2) . . ?
C11 C10 H10 120.0 . . ?
C9 C10 H10 120.0 . . ?
C10 C11 C12 120.7(2) . . ?
C10 C11 H11 119.7 . . ?
C12 C11 H11 119.7 . . ?
C7 C12 C11 119.1(2) . . ?
C7 C12 H12 120.5 . . ?
C11 C12 H12 120.5 . . ?
C14 C13 C18 120.35(18) . . ?
C14 C13 S2 117.92(14) . . ?
C18 C13 S2 121.63(15) . . ?
C15 C14 C13 119.53(19) . . ?
C15 C14 H14 120.2 . . ?
C13 C14 H14 120.2 . . ?
C14 C15 C16 120.2(2) . . ?
C14 C15 H15 119.9 . . ?
C16 C15 H15 119.9 . . ?
C17 C16 C15 119.8(2) . . ?
C17 C16 H16 120.1 . . ?
C15 C16 H16 120.1 . . ?
C16 C17 C18 120.3(2) . . ?
C16 C17 H17 119.8 . . ?
C18 C17 H17 119.8 . . ?
C17 C18 C13 119.7(2) . . ?
C17 C18 H18 120.1 . . ?
C13 C18 H18 120.1 . . ?
O1 C19 C20 109.70(15) . . ?
O1 C19 C22 104.58(15) . . ?
C20 C19 C22 110.93(15) . . ?
O1 C19 C23 108.57(15) . . ?
C20 C19 C23 110.49(17) . . ?
C22 C19 C23 112.37(17) . . ?
C21 C20 C19 177.1(2) . . ?
C20 C21 H21 180.0 . . ?
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 . . ?
C19 C23 H23A 109.5 . . ?
C19 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C19 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C25 C24 O2 120.61(16) . . ?
C25 C24 H24 119.7 . . ?
O2 C24 H24 119.7 . . ?
C24 C25 C28 119.03(16) . . ?
C24 C25 C26 124.00(16) . . ?
C28 C25 C26 116.96(15) . . ?
C27 C26 C25 122.65(15) . . ?
C27 C26 C29 121.77(15) . . ?
C25 C26 C29 115.57(15) . . ?
C26 C27 S3 118.79(13) . . ?
C26 C27 S4 122.95(13) . . ?
S3 C27 S4 118.26(10) . . ?
F7 C28 F9 106.53(17) . . ?
F7 C28 F8 105.69(18) . . ?
F9 C28 F8 102.85(16) . . ?
F7 C28 C25 114.30(15) . . ?
F9 C28 C25 113.06(15) . . ?
F8 C28 C25 113.45(15) . . ?
F10 C29 F11 106.55(14) . . ?
F10 C29 F12 106.05(13) . . ?
F11 C29 F12 106.24(15) . . ?
F10 C29 C26 111.27(15) . . ?
F11 C29 C26 113.17(14) . . ?
F12 C29 C26 113.05(14) . . ?
C35 C30 C31 120.38(18) . . ?
C35 C30 S3 119.35(16) . . ?
C31 C30 S3 120.18(16) . . ?
C30 C31 C32 119.9(2) . . ?
C30 C31 H31 120.1 . . ?
C32 C31 H31 120.1 . . ?
C33 C32 C31 120.1(2) . . ?
C33 C32 H32 119.9 . . ?
C31 C32 H32 119.9 . . ?
C32 C33 C34 120.0(2) . . ?
C32 C33 H33 120.0 . . ?
C34 C33 H33 120.0 . . ?
C33 C34 C35 120.7(2) . . ?
C33 C34 H34 119.7 . . ?
C35 C34 H34 119.7 . . ?
C30 C35 C34 118.9(2) . . ?
C30 C35 H35 120.6 . . ?
C34 C35 H35 120.6 . . ?
C37 C36 C41 120.03(18) . . ?
C37 C36 S4 119.20(15) . . ?
C41 C36 S4 120.71(14) . . ?
C38 C37 C36 119.4(2) . . ?
C38 C37 H37 120.3 . . ?
C36 C37 H37 120.3 . . ?
C39 C38 C37 120.8(2) . . ?
C39 C38 H38 119.6 . . ?
C37 C38 H38 119.6 . . ?
C38 C39 C40 119.7(2) . . ?
C38 C39 H39 120.1 . . ?
C40 C39 H39 120.1 . . ?
C41 C40 C39 119.9(2) . . ?
C41 C40 H40 120.0 . . ?
C39 C40 H40 120.0 . . ?
C40 C41 C36 120.1(2) . . ?
C40 C41 H41 119.9 . . ?
C36 C41 H41 119.9 . . ?
O2 C42 C43 109.50(16) . . ?
O2 C42 C46 108.53(16) . . ?
C43 C42 C46 110.46(18) . . ?
O2 C42 C45 103.93(16) . . ?
C43 C42 C45 111.11(16) . . ?
C46 C42 C45 113.04(18) . . ?
C44 C43 C42 178.4(3) . . ?
C43 C44 H44 180.0 . . ?
C42 C45 H45A 109.5 . . ?
C42 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C42 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C42 C46 H46A 109.5 . . ?
C42 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C42 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 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
C19 O1 C1 C2 166.69(17) . . . . ?
O1 C1 C2 C3 -2.2(3) . . . . ?
O1 C1 C2 C5 175.86(16) . . . . ?
C1 C2 C3 C4 75.2(2) . . . . ?
C5 C2 C3 C4 -102.8(2) . . . . ?
C1 C2 C3 C6 -103.2(2) . . . . ?
C5 C2 C3 C6 78.8(2) . . . . ?
C2 C3 C4 S1 8.8(2) . . . . ?
C6 C3 C4 S1 -172.87(13) . . . . ?
C2 C3 C4 S2 -171.70(13) . . . . ?
C6 C3 C4 S2 6.6(2) . . . . ?
C7 S1 C4 C3 -137.09(14) . . . . ?
C7 S1 C4 S2 43.42(12) . . . . ?
C13 S2 C4 C3 -133.72(15) . . . . ?
C13 S2 C4 S1 45.75(12) . . . . ?
C1 C2 C5 F1 -74.5(2) . . . . ?
C3 C2 C5 F1 103.7(2) . . . . ?
C1 C2 C5 F2 163.85(19) . . . . ?
C3 C2 C5 F2 -18.0(2) . . . . ?
C1 C2 C5 F3 44.1(2) . . . . ?
C3 C2 C5 F3 -137.76(18) . . . . ?
C4 C3 C6 F6 -61.5(2) . . . . ?
C2 C3 C6 F6 116.86(17) . . . . ?
C4 C3 C6 F5 59.5(2) . . . . ?
C2 C3 C6 F5 -122.11(17) . . . . ?
C4 C3 C6 F4 179.34(16) . . . . ?
C2 C3 C6 F4 -2.3(2) . . . . ?
C4 S1 C7 C12 -122.69(16) . . . . ?
C4 S1 C7 C8 60.76(18) . . . . ?
C12 C7 C8 C9 -0.3(3) . . . . ?
S1 C7 C8 C9 176.27(17) . . . . ?
C7 C8 C9 C10 -0.3(3) . . . . ?
C8 C9 C10 C11 0.1(4) . . . . ?
C9 C10 C11 C12 0.5(3) . . . . ?
C8 C7 C12 C11 0.9(3) . . . . ?
S1 C7 C12 C11 -175.62(15) . . . . ?
C10 C11 C12 C7 -1.1(3) . . . . ?
C4 S2 C13 C14 -141.26(14) . . . . ?
C4 S2 C13 C18 42.49(16) . . . . ?
C18 C13 C14 C15 0.6(3) . . . . ?
S2 C13 C14 C15 -175.72(15) . . . . ?
C13 C14 C15 C16 -1.6(3) . . . . ?
C14 C15 C16 C17 1.4(3) . . . . ?
C15 C16 C17 C18 -0.3(3) . . . . ?
C16 C17 C18 C13 -0.7(3) . . . . ?
C14 C13 C18 C17 0.6(3) . . . . ?
S2 C13 C18 C17 176.75(14) . . . . ?
C1 O1 C19 C20 50.6(2) . . . . ?
C1 O1 C19 C22 169.61(15) . . . . ?
C1 O1 C19 C23 -70.2(2) . . . . ?
C42 O2 C24 C25 -165.99(17) . . . . ?
O2 C24 C25 C28 -179.27(16) . . . . ?
O2 C24 C25 C26 2.0(3) . . . . ?
C24 C25 C26 C27 -85.3(2) . . . . ?
C28 C25 C26 C27 95.9(2) . . . . ?
C24 C25 C26 C29 93.8(2) . . . . ?
C28 C25 C26 C29 -85.00(19) . . . . ?
C25 C26 C27 S3 -5.0(2) . . . . ?
C29 C26 C27 S3 175.88(12) . . . . ?
C25 C26 C27 S4 175.33(12) . . . . ?
C29 C26 C27 S4 -3.8(2) . . . . ?
C30 S3 C27 C26 129.62(15) . . . . ?
C30 S3 C27 S4 -50.72(12) . . . . ?
C36 S4 C27 C26 134.37(15) . . . . ?
C36 S4 C27 S3 -45.27(11) . . . . ?
C24 C25 C28 F7 -2.8(3) . . . . ?
C26 C25 C28 F7 176.03(18) . . . . ?
C24 C25 C28 F9 -124.92(19) . . . . ?
C26 C25 C28 F9 53.9(2) . . . . ?
C24 C25 C28 F8 118.5(2) . . . . ?
C26 C25 C28 F8 -62.7(2) . . . . ?
C27 C26 C29 F10 172.92(15) . . . . ?
C25 C26 C29 F10 -6.2(2) . . . . ?
C27 C26 C29 F11 53.0(2) . . . . ?
C25 C26 C29 F11 -126.16(16) . . . . ?
C27 C26 C29 F12 -67.9(2) . . . . ?
C25 C26 C29 F12 113.00(17) . . . . ?
C27 S3 C30 C35 120.93(16) . . . . ?
C27 S3 C30 C31 -62.42(17) . . . . ?
C35 C30 C31 C32 -0.4(3) . . . . ?
S3 C30 C31 C32 -176.99(16) . . . . ?
C30 C31 C32 C33 1.1(3) . . . . ?
C31 C32 C33 C34 -1.2(3) . . . . ?
C32 C33 C34 C35 0.7(3) . . . . ?
C31 C30 C35 C34 -0.1(3) . . . . ?
S3 C30 C35 C34 176.49(16) . . . . ?
C33 C34 C35 C30 0.0(3) . . . . ?
C27 S4 C36 C37 130.07(15) . . . . ?
C27 S4 C36 C41 -52.80(16) . . . . ?
C41 C36 C37 C38 -0.2(3) . . . . ?
S4 C36 C37 C38 176.95(16) . . . . ?
C36 C37 C38 C39 0.9(3) . . . . ?
C37 C38 C39 C40 -0.9(3) . . . . ?
C38 C39 C40 C41 0.2(3) . . . . ?
C39 C40 C41 C36 0.5(3) . . . . ?
C37 C36 C41 C40 -0.5(3) . . . . ?
S4 C36 C41 C40 -177.59(14) . . . . ?
C24 O2 C42 C43 -52.5(2) . . . . ?
C24 O2 C42 C46 68.2(2) . . . . ?
C24 O2 C42 C45 -171.27(16) . . . . ?


#==============================================================================
# Additional structures and associated data_? identifiers
# should be added at this point if there is more than one 
# structure analysis in the CIF.





#==============================================================================
#     End of CIF
#==============================================================================
