# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2020

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

data_ebo19_cu
_database_code_depnum_ccdc_archive 'CCDC 1996094'
loop_
_audit_author_name
_audit_author_address
'Rodrigo Correa'
;UNIVERSIDADE FEDERAL DE OURO PRETO
Brazil
;
_audit_update_record             
;
2020-04-10 deposited with the CCDC.	2020-08-03 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT315_ebo19_cu            
;
PROBLEM: Singly Bonded Carbon Detected (H-atoms Missing).       C9'A Check
RESPONSE: Due to disorder of this atom.
;
_vrf_PLAT315_ebo19_cu_2          
;
PROBLEM: Singly Bonded Carbon Detected (H-atoms Missing).       C12A Check
RESPONSE: Due to disorder of this atom.
;
# Added during the CSD deposition process: Friday 10 April 2020 04:27 AM
# end Validation Reply Form


_audit_creation_date             2020-02-02T22:07:14-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'

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

_chemical_formula_moiety         'C20 H13 B F2 O3 S'
_chemical_formula_sum            'C20 H13 B F2 O3 S'
_chemical_formula_weight         382.17

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

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/c'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_Int_Tables_number      14
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   10.1117(5)
_cell_length_b                   18.9112(6)
_cell_length_c                   10.1323(5)
_cell_angle_alpha                90
_cell_angle_beta                 117.599(6)
_cell_angle_gamma                90
_cell_volume                     1717.07(16)
_cell_formula_units_Z            4
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    109955
_cell_measurement_theta_min      4.677
_cell_measurement_theta_max      67.684
_cell_measurement_wavelength     1.54184

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#
_exptl_crystal_description       Prism
_exptl_crystal_colour            Orange
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.10
_exptl_crystal_density_diffrn    1.478
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             784

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

_exptl_absorpt_coefficient_mu    2.033
_exptl_absorpt_correction_type   none

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.1003213000
_diffrn_orient_matrix_UB_12      -0.0034538000
_diffrn_orient_matrix_UB_13      -0.0322793000
_diffrn_orient_matrix_UB_21      -0.0091402000
_diffrn_orient_matrix_UB_22      0.0378384000
_diffrn_orient_matrix_UB_23      -0.0001047000
_diffrn_orient_matrix_UB_31      -0.0025321000
_diffrn_orient_matrix_UB_32      0.0010419000
_diffrn_orient_matrix_UB_33      -0.1038981000
_diffrn_radiation_monochromator  mirror
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_radiation_probe          x-ray
_diffrn_standards_number         0
_diffrn_standards_interval_time  0
_diffrn_standards_interval_count 0
_diffrn_standards_decay_%        0
_diffrn_reflns_av_R_equivalents  0.1595
_diffrn_reflns_av_unetI/netI     0.045
_diffrn_reflns_number            22177
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         4.677
_diffrn_reflns_theta_max         87.018
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.902
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.902
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.902
_reflns_Friedel_coverage         0
_reflns_number_total             3526
_reflns_number_gt                2848
_reflns_threshold_expression     'I > 2σ(I)'

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#
_computing_cell_refinement       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_structure_solution    'SIR-92 (Altomare et al., 1994)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Ortep for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'

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

_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   direct
_atom_sites_solution_hydrogens   mixed

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

_shelx_SHELXL_version_number     2018/3
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0828P)²+1.1168P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_coef       0.0017(4)
_refine_ls_number_reflns         3526
_refine_ls_number_parameters     302
_refine_ls_number_restraints     0
_refine_ls_number_constraints    0
_refine_ls_R_factor_all          0.0868
_refine_ls_R_factor_gt           0.0689
_refine_ls_wR_factor_ref         0.219
_refine_ls_wR_factor_gt          0.1871
_refine_ls_goodness_of_fit_ref   1.095
_refine_ls_restrained_S_all      1.095
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_diff_density_max         0.25
_refine_diff_density_min         -0.329
_refine_diff_density_rms         0.053

#----------------------------------------------------------------------------#
#                   CONSTRAINTS AND RESTRAINTS                               #
#----------------------------------------------------------------------------#


#----------------------------------------------------------------------------#
#                   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 0.0181 0.0091 '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'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.009 0.0039 '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_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
O2 O 0.1460(3) -0.01383(10) 0.2954(3) 0.0666(6) Uani 1 1 d . . . A 1
O1 O 0.2428(3) -0.05769(10) 0.1349(3) 0.0692(6) Uani 1 1 d . . . A 1
F2 F 0.3843(3) -0.06164(13) 0.3887(3) 0.1065(9) Uani 1 1 d . . . A 1
F1 F 0.1821(3) -0.13283(10) 0.2765(3) 0.1073(9) Uani 1 1 d . . . A 1
B1 B 0.2410(5) -0.06811(16) 0.2767(5) 0.0707(11) Uani 1 1 d . . . A 1
C3 C 0.1282(3) 0.04806(13) 0.2318(3) 0.0509(6) Uani 1 1 d . . . A 1
C2 C 0.1723(3) 0.06147(12) 0.1241(3) 0.0474(6) Uani 1 1 d . . . A 1
C1 C 0.2268(3) 0.00512(14) 0.0735(3) 0.0545(7) Uani 1 1 d . . . A 1
C10 C 0.2734(14) 0.0129(5) -0.0550(12) 0.052(2) Uani 0.6 1 d . . P A 1
C12 C 0.3782(15) -0.0303(10) -0.2135(15) 0.057(4) Uani 0.3 1 d . . P A 1
H12 H 0.411459 -0.058116 -0.267823 0.069 Uiso 0.6 1 d R U P A 1
C4 C 0.0577(3) 0.10066(14) 0.2807(3) 0.0544(7) Uani 1 1 d . . . A 1
C5 C 0.0255(4) 0.08912(17) 0.4012(4) 0.0666(8) Uani 1 1 d . . . A 1
H5 H 0.053534 0.047528 0.456391 0.08 Uiso 1 1 calc R U . A 1
C6 C -0.0492(5) 0.1421(2) 0.4332(5) 0.0846(11) Uani 1 1 d . . . A 1
H6 H -0.070558 0.138074 0.51285 0.101 Uiso 1 1 calc R U . A 1
C7 C -0.0904(4) 0.2005(2) 0.3447(5) 0.0818(11) Uani 1 1 d . . . A 1
H7 H -0.141448 0.235236 0.367622 0.098 Uiso 1 1 calc R U . A 1
C13 C 0.3568(14) 0.0404(10) -0.2417(19) 0.069(4) Uani 0.3 1 d . . P A 1
H13 H 0.384232 0.064442 -0.305346 0.083 Uiso 0.6 1 d R U P A 1
C14 C 0.1623(3) 0.13597(14) 0.0659(3) 0.0555(7) Uani 1 1 d . . . A 1
H14 H 0.140933 0.133946 -0.03873 0.067 Uiso 1 1 calc R U . A 1
C15 C 0.3014(3) 0.18023(13) 0.1525(3) 0.0519(6) Uani 1 1 d . . . A 1
C20 C 0.4100(3) 0.16338(15) 0.2938(3) 0.0593(7) Uani 1 1 d . . . A 1
H20 H 0.401704 0.121823 0.338462 0.071 Uiso 1 1 calc R U . A 1
C19 C 0.5310(4) 0.20739(18) 0.3699(4) 0.0743(9) Uani 1 1 d . . . A 1
H19 H 0.60312 0.195493 0.465443 0.089 Uiso 1 1 calc R U . A 1
C18 C 0.5447(5) 0.26887(18) 0.3044(5) 0.0783(10) Uani 1 1 d . . . A 1
H18 H 0.626558 0.298373 0.354747 0.094 Uiso 1 1 calc R U . A 1
C17 C 0.4370(5) 0.28610(19) 0.1646(5) 0.0873(12) Uani 1 1 d . . . A 1
H17 H 0.444897 0.327949 0.120555 0.105 Uiso 1 1 calc R U . A 1
C16 C 0.3178(5) 0.24248(17) 0.0890(4) 0.0765(10) Uani 1 1 d . . . A 1
H16 H 0.246459 0.254689 -0.006624 0.092 Uiso 1 1 calc R U . A 1
C9 C 0.0187(8) 0.1579(4) 0.1974(9) 0.0623(18) Uani 0.6 1 d . . P A 1
S1 S 0.2735(3) 0.08126(13) -0.1476(2) 0.0943(7) Uani 0.6 1 d . . P A 1
O3 O 0.0352(3) 0.17264(14) 0.0764(3) 0.0487(7) Uani 0.6 1 d . . P A 1
C8 C -0.0674(7) 0.2124(3) 0.2365(8) 0.0653(17) Uani 0.6 1 d . . P A 1
H8 H -0.102031 0.253677 0.181054 0.078 Uiso 0.6 1 calc R U P A 1
C11 C 0.3368(11) -0.0599(5) -0.0924(12) 0.057(2) Uani 0.6 1 d . . P A 1
H11 H 0.345658 -0.105253 -0.05362 0.069 Uiso 0.6 1 calc R U P A 1
S1A S -0.0178(4) 0.1868(2) 0.2089(3) 0.0808(9) Uani 0.4 1 d . . P B 2
O3A O 0.1564(9) 0.1221(3) -0.0947(6) 0.090(2) Uani 0.4 1 d . . P C 2
C6' C 0.3621(15) -0.0459(6) -0.1816(12) 0.070(2) Uani 0.4 1 d G . P C 2
H6' H 0.407714 -0.083218 -0.204549 0.084 Uiso 0.4 1 calc R U P C 2
C7' C 0.3295(14) 0.0163(6) -0.2639(9) 0.070(2) Uani 0.4 1 d G . P C 2
H7' H 0.35324 0.020568 -0.34191 0.084 Uiso 0.4 1 calc R U P C 2
C8' C 0.2613(13) 0.0721(5) -0.2296(10) 0.113(6) Uani 0.4 1 d G . P C 2
H8' H 0.239501 0.113746 -0.284663 0.135 Uiso 0.4 1 calc R U P C 2
C9' C 0.2258(12) 0.0658(5) -0.1130(14) 0.046(3) Uani 0.2 1 d G . P C 2
C4' C 0.2585(18) 0.0036(6) -0.0307(14) 0.044(3) Uani 0.4 1 d G . P C 2
C5' C 0.3266(19) -0.0522(5) -0.0650(13) 0.070(2) Uani 0.4 1 d G . P C 2
H5' H 0.348447 -0.093824 -0.009938 0.084 Uiso 0.4 1 calc R U P C 2
C12A C 0.2990(18) -0.0503(14) -0.114(2) 0.057(4) Uani 0.3 1 d . . P D 3
C13A C 0.3313(17) -0.0255(12) -0.230(2) 0.069(4) Uani 0.3 1 d . . P D 3
C9'A C 0.308(2) 0.0410(12) -0.253(3) 0.046(3) Uani 0.2 1 d . . P D 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
O2 C3 1.307(3) . ?
O2 B1 1.476(5) . ?
O1 C1 1.316(3) . ?
O1 B1 1.458(5) . ?
F2 B1 1.371(5) . ?
F1 B1 1.361(4) . ?
C3 C2 1.380(4) . ?
C3 C4 1.439(4) . ?
C2 C1 1.402(4) . ?
C2 C14 1.513(3) . ?
C1 C10 1.584(10) . ?
C10 S1 1.598(10) . ?
C10 C11 1.635(12) . ?
C12 C13 1.36(2) . ?
C12 C11 1.572(16) . ?
C12 H12 0.93 . ?
C4 C9 1.317(8) . ?
C4 C5 1.418(4) . ?
C5 C6 1.381(5) . ?
C5 H5 0.93 . ?
C6 C7 1.360(6) . ?
C6 H6 0.93 . ?
C7 C8 1.242(8) . ?
C7 H7 0.93 . ?
C13 S1 1.720(16) . ?
C13 H13 0.93 . ?
C14 O3 1.506(4) . ?
C14 C15 1.519(4) . ?
C14 H14 0.98 . ?
C15 C20 1.379(4) . ?
C15 C16 1.388(4) . ?
C20 C19 1.382(4) . ?
C20 H20 0.93 . ?
C19 C18 1.378(5) . ?
C19 H19 0.93 . ?
C18 C17 1.368(6) . ?
C18 H18 0.93 . ?
C17 C16 1.365(5) . ?
C17 H17 0.93 . ?
C16 H16 0.93 . ?
C9 O3 1.341(9) . ?
C9 C8 1.515(7) . ?
C8 H8 0.93 . ?
C11 H11 0.93 . ?
O3A C9' 1.335(11) . ?
C6' C7' 1.39 . ?
C6' C5' 1.39 . ?
C6' H6' 0.93 . ?
C7' C8' 1.39 . ?
C7' H7' 0.93 . ?
C8' C9' 1.39 . ?
C8' H8' 0.93 . ?
C9' C4' 1.39 . ?
C4' C5' 1.39 . ?
C5' H5' 0.93 . ?
C12A C13A 1.43(3) . ?
C13A C9'A 1.28(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
C3 O2 B1 120.6(3) . . ?
C1 O1 B1 122.2(2) . . ?
F1 B1 F2 112.1(3) . . ?
F1 B1 O1 109.0(3) . . ?
F2 B1 O1 108.3(4) . . ?
F1 B1 O2 108.4(4) . . ?
F2 B1 O2 109.4(3) . . ?
O1 B1 O2 109.7(2) . . ?
O2 C3 C2 122.1(3) . . ?
O2 C3 C4 115.3(3) . . ?
C2 C3 C4 122.6(2) . . ?
C3 C2 C1 118.4(2) . . ?
C3 C2 C14 119.4(2) . . ?
C1 C2 C14 122.1(3) . . ?
O1 C1 C2 119.7(3) . . ?
O1 C1 C10 117.0(4) . . ?
C2 C1 C10 123.2(4) . . ?
C1 C10 S1 129.7(6) . . ?
C1 C10 C11 114.2(7) . . ?
S1 C10 C11 116.0(8) . . ?
C13 C12 C11 116.1(11) . . ?
C13 C12 H12 119.8 . . ?
C11 C12 H12 124.1 . . ?
C9 C4 C5 123.9(4) . . ?
C9 C4 C3 113.4(4) . . ?
C5 C4 C3 122.5(2) . . ?
C6 C5 C4 117.3(3) . . ?
C6 C5 H5 121.3 . . ?
C4 C5 H5 121.3 . . ?
C7 C6 C5 117.9(3) . . ?
C7 C6 H6 121.1 . . ?
C5 C6 H6 121.1 . . ?
C8 C7 C6 127.2(4) . . ?
C8 C7 H7 116.4 . . ?
C6 C7 H7 116.4 . . ?
C12 C13 S1 113.3(13) . . ?
C12 C13 H13 123.7 . . ?
S1 C13 H13 123.1 . . ?
O3 C14 C2 107.9(2) . . ?
O3 C14 C15 107.3(2) . . ?
C2 C14 C15 114.3(2) . . ?
O3 C14 H14 109.1 . . ?
C2 C14 H14 109.1 . . ?
C15 C14 H14 109.1 . . ?
C20 C15 C16 117.9(3) . . ?
C20 C15 C14 123.5(2) . . ?
C16 C15 C14 118.5(3) . . ?
C15 C20 C19 120.9(3) . . ?
C15 C20 H20 119.5 . . ?
C19 C20 H20 119.5 . . ?
C18 C19 C20 120.0(3) . . ?
C18 C19 H19 120 . . ?
C20 C19 H19 120 . . ?
C17 C18 C19 119.4(3) . . ?
C17 C18 H18 120.3 . . ?
C19 C18 H18 120.3 . . ?
C16 C17 C18 120.7(3) . . ?
C16 C17 H17 119.7 . . ?
C18 C17 H17 119.7 . . ?
C17 C16 C15 121.1(4) . . ?
C17 C16 H16 119.4 . . ?
C15 C16 H16 119.4 . . ?
C4 C9 O3 129.0(6) . . ?
C4 C9 C8 115.4(7) . . ?
O3 C9 C8 115.3(6) . . ?
C10 S1 C13 95.5(8) . . ?
C9 O3 C14 116.1(3) . . ?
C7 C8 C9 118.2(7) . . ?
C7 C8 H8 120.9 . . ?
C9 C8 H8 120.9 . . ?
C12 C11 C10 98.9(9) . . ?
C12 C11 H11 130.5 . . ?
C10 C11 H11 130.5 . . ?
C7' C6' C5' 120 . . ?
C7' C6' H6' 120 . . ?
C5' C6' H6' 120 . . ?
C8' C7' C6' 120 . . ?
C8' C7' H7' 120 . . ?
C6' C7' H7' 120 . . ?
C9' C8' C7' 120 . . ?
C9' C8' H8' 120 . . ?
C7' C8' H8' 120 . . ?
O3A C9' C8' 114.1(9) . . ?
O3A C9' C4' 125.8(9) . . ?
C8' C9' C4' 120 . . ?
C5' C4' C9' 120 . . ?
C4' C5' C6' 120 . . ?
C4' C5' H5' 120 . . ?
C6' C5' H5' 120 . . ?
C9'A C13A C12A 112.4(15) . . ?

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
C1 O1 B1 F1 148.2(3) . . . . ?
C1 O1 B1 F2 -89.7(3) . . . . ?
C1 O1 B1 O2 29.7(4) . . . . ?
C3 O2 B1 F1 -146.8(3) . . . . ?
C3 O2 B1 F2 90.7(4) . . . . ?
C3 O2 B1 O1 -27.9(4) . . . . ?
B1 O2 C3 C2 12.3(4) . . . . ?
B1 O2 C3 C4 -168.5(3) . . . . ?
O2 C3 C2 C1 5.2(4) . . . . ?
C4 C3 C2 C1 -173.9(3) . . . . ?
O2 C3 C2 C14 -174.1(3) . . . . ?
C4 C3 C2 C14 6.8(4) . . . . ?
B1 O1 C1 C2 -15.2(4) . . . . ?
B1 O1 C1 C10 164.0(6) . . . . ?
C3 C2 C1 O1 -3.9(4) . . . . ?
C14 C2 C1 O1 175.4(2) . . . . ?
C3 C2 C1 C10 176.9(6) . . . . ?
C14 C2 C1 C10 -3.8(7) . . . . ?
O1 C1 C10 S1 -177.7(7) . . . . ?
C2 C1 C10 S1 1.5(13) . . . . ?
O1 C1 C10 C11 -0.3(8) . . . . ?
C2 C1 C10 C11 178.8(4) . . . . ?
O2 C3 C4 C9 -169.1(4) . . . . ?
C2 C3 C4 C9 10.1(5) . . . . ?
O2 C3 C4 C5 7.1(4) . . . . ?
C2 C3 C4 C5 -173.7(3) . . . . ?
C9 C4 C5 C6 -1.1(6) . . . . ?
C3 C4 C5 C6 -176.8(3) . . . . ?
C4 C5 C6 C7 2.0(6) . . . . ?
C5 C6 C7 C8 -0.7(7) . . . . ?
C11 C12 C13 S1 -5.0(14) . . . . ?
C3 C2 C14 O3 -29.6(3) . . . . ?
C1 C2 C14 O3 151.1(3) . . . . ?
C3 C2 C14 C15 89.6(3) . . . . ?
C1 C2 C14 C15 -89.7(3) . . . . ?
O3 C14 C15 C20 101.9(3) . . . . ?
C2 C14 C15 C20 -17.7(4) . . . . ?
O3 C14 C15 C16 -75.4(3) . . . . ?
C2 C14 C15 C16 165.0(3) . . . . ?
C16 C15 C20 C19 0.3(5) . . . . ?
C14 C15 C20 C19 -177.0(3) . . . . ?
C15 C20 C19 C18 -0.4(5) . . . . ?
C20 C19 C18 C17 0.7(6) . . . . ?
C19 C18 C17 C16 -1.1(6) . . . . ?
C18 C17 C16 C15 1.0(7) . . . . ?
C20 C15 C16 C17 -0.6(5) . . . . ?
C14 C15 C16 C17 176.8(4) . . . . ?
C5 C4 C9 O3 -175.7(5) . . . . ?
C3 C4 C9 O3 0.4(8) . . . . ?
C5 C4 C9 C8 -0.9(8) . . . . ?
C3 C4 C9 C8 175.2(5) . . . . ?
C1 C10 S1 C13 174.2(11) . . . . ?
C11 C10 S1 C13 -3.1(8) . . . . ?
C12 C13 S1 C10 4.8(11) . . . . ?
C4 C9 O3 C14 -26.7(8) . . . . ?
C8 C9 O3 C14 158.5(5) . . . . ?
C2 C14 O3 C9 38.3(5) . . . . ?
C15 C14 O3 C9 -85.3(4) . . . . ?
C6 C7 C8 C9 -1.4(9) . . . . ?
C4 C9 C8 C7 2.2(10) . . . . ?
O3 C9 C8 C7 177.7(5) . . . . ?
C13 C12 C11 C10 2.6(12) . . . . ?
C1 C10 C11 C12 -176.8(9) . . . . ?
S1 C10 C11 C12 0.9(8) . . . . ?
C5' C6' C7' C8' 0 . . . . ?
C6' C7' C8' C9' 0 . . . . ?
C7' C8' C9' O3A -177.9(9) . . . . ?
C7' C8' C9' C4' 0 . . . . ?
O3A C9' C4' C5' 177.6(10) . . . . ?
C8' C9' C4' C5' 0 . . . . ?
C9' C4' C5' C6' 0 . . . . ?
C7' C6' C5' C4' 0 . . . . ?
