# Electronic Supplementary Material (ESI) for Chemical Science.
# 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_AX2405
_database_code_depnum_ccdc_archive 'CCDC 2203611'
loop_
_audit_author_name
_audit_author_address
'Anke Spannenberg'
;LIKAT
Germany
;
_audit_update_record             
;
2022-08-26 deposited with the CCDC.	2023-02-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C25 H28 B F4 N O2'
_chemical_formula_weight         461.29

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 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 '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'
B B 0.0090 0.0039 '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'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           18
_space_group_name_H-M_alt        'P 21 21 2'
_space_group_name_Hall           'P 2 2ab'

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

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

_cell_length_a                   14.3154(3)
_cell_length_b                   26.4615(6)
_cell_length_c                   6.2605(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2371.52(11)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9836
_cell_measurement_theta_min      3.34
_cell_measurement_theta_max      69.70

_exptl_crystal_description       'part of a plate'
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.292
_exptl_crystal_F_000             968
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.29
_exptl_crystal_size_min          0.10
_exptl_absorpt_coefficient_mu    0.857
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.78
_exptl_absorpt_correction_T_max  0.92
_exptl_absorpt_process_details   'SADABS (Bruker, 2014)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         microfocus
_diffrn_radiation_monochromator  multilayer
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean 8.3333
_diffrn_reflns_number            27779
_diffrn_reflns_av_unetI/netI     0.0220
_diffrn_reflns_av_R_equivalents  0.0265
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_l_min       -5
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_theta_min         3.340
_diffrn_reflns_theta_max         66.968
_diffrn_reflns_theta_full        66.968
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             4237
_reflns_number_gt                4189
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.722
_reflns_Friedel_fraction_max     1.000
_reflns_Friedel_fraction_full    1.000

_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       'APEX2 (Bruker, 2014)'
_computing_cell_refinement       'SAINT (Bruker, 2013)'
_computing_data_reduction        SAINT
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2015)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.0474P)²+0.8368P] 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     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 1721 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.04(3)
_chemical_absolute_configuration ad
_refine_ls_number_reflns         4237
_refine_ls_number_parameters     300
_refine_ls_number_restraints     15
_refine_ls_R_factor_all          0.0399
_refine_ls_R_factor_gt           0.0395
_refine_ls_wR_factor_ref         0.1038
_refine_ls_wR_factor_gt          0.1032
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_restrained_S_all      1.086
_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
B1 B 0.8772(2) 0.61549(11) 0.9045(6) 0.0413(7) Uani 1 1 d . . . . .
C1 C 0.81647(17) 0.52477(9) 0.8515(5) 0.0388(6) Uani 1 1 d . . . . .
H1 H 0.804754 0.522721 1.008725 0.047 Uiso 1 1 calc R U . . .
C2 C 0.83505(17) 0.47074(9) 0.7761(5) 0.0396(6) Uani 1 1 d . . . . .
C3 C 0.81130(18) 0.43010(10) 0.9046(5) 0.0441(6) Uani 1 1 d . . . . .
C4 C 0.82568(19) 0.38049(10) 0.8444(6) 0.0482(7) Uani 1 1 d . . . . .
C5 C 0.86591(19) 0.36915(10) 0.6492(6) 0.0459(7) Uani 1 1 d . . . . .
C6 C 0.89003(19) 0.40897(10) 0.5178(5) 0.0446(7) Uani 1 1 d . . . . .
C7 C 0.87347(18) 0.45848(9) 0.5789(5) 0.0412(6) Uani 1 1 d . . . . .
C8 C 0.8803(2) 0.31755(10) 0.5847(7) 0.0555(8) Uani 1 1 d . . . . .
N1 N 0.8899(2) 0.27632(10) 0.5345(7) 0.0739(10) Uani 1 1 d . . . . .
C9 C 0.72693(17) 0.54463(9) 0.7517(5) 0.0348(5) Uani 1 1 d . . . . .
C10 C 0.72414(19) 0.56683(9) 0.5500(5) 0.0399(6) Uani 1 1 d . . . . .
H10 H 0.779872 0.569254 0.468218 0.048 Uiso 1 1 calc R U . . .
C11 C 0.64090(19) 0.58551(9) 0.4665(5) 0.0397(6) Uani 1 1 d . . . . .
H11 H 0.641048 0.600439 0.328459 0.048 Uiso 1 1 calc R U . . .
C12 C 0.55762(18) 0.58287(9) 0.5798(4) 0.0339(5) Uani 1 1 d . . . . .
C13 C 0.56075(17) 0.55967(9) 0.7795(4) 0.0355(5) Uani 1 1 d . . . . .
H13 H 0.504769 0.556490 0.859903 0.043 Uiso 1 1 calc R U . . .
C14 C 0.64344(17) 0.54112(9) 0.8640(4) 0.0350(5) Uani 1 1 d . . . . .
H14 H 0.643027 0.525723 1.001072 0.042 Uiso 1 1 calc R U . . .
C15 C 0.46518(19) 0.60474(10) 0.4964(5) 0.0438(6) Uani 1 1 d D . . . .
C19 C 0.90021(18) 0.56087(10) 0.8218(6) 0.0479(7) Uani 1 1 d . . . . .
H19A H 0.916936 0.562476 0.668533 0.057 Uiso 1 1 calc R U . . .
H19B H 0.954776 0.547470 0.900765 0.057 Uiso 1 1 calc R U . . .
C20 C 0.8019(2) 0.67955(9) 1.0729(5) 0.0435(6) Uani 1 1 d . . . . .
C21 C 0.8888(2) 0.70030(10) 0.9532(6) 0.0465(7) Uani 1 1 d . . . . .
C22 C 0.7110(2) 0.68690(12) 0.9534(6) 0.0564(8) Uani 1 1 d . . . . .
H22A H 0.719423 0.677115 0.803660 0.085 Uiso 1 1 calc R U . . .
H22B H 0.692411 0.722495 0.960942 0.085 Uiso 1 1 calc R U . . .
H22C H 0.662354 0.665843 1.018241 0.085 Uiso 1 1 calc R U . . .
C23 C 0.7932(3) 0.69705(12) 1.3013(6) 0.0653(10) Uani 1 1 d . . . . .
H23A H 0.736412 0.682760 1.364545 0.098 Uiso 1 1 calc R U . . .
H23B H 0.789688 0.734028 1.305005 0.098 Uiso 1 1 calc R U . . .
H23C H 0.847783 0.685744 1.382758 0.098 Uiso 1 1 calc R U . . .
C24 C 0.8703(3) 0.74653(11) 0.8168(7) 0.0645(10) Uani 1 1 d . . . . .
H24A H 0.927951 0.756562 0.743919 0.097 Uiso 1 1 calc R U . . .
H24B H 0.848673 0.774308 0.907795 0.097 Uiso 1 1 calc R U . . .
H24C H 0.822196 0.738624 0.710492 0.097 Uiso 1 1 calc R U . . .
C25 C 0.9729(3) 0.70890(13) 1.0943(8) 0.0723(11) Uani 1 1 d . . . . .
H25A H 0.986183 0.678084 1.175654 0.109 Uiso 1 1 calc R U . . .
H25B H 0.959991 0.736729 1.193353 0.109 Uiso 1 1 calc R U . . .
H25C H 1.027018 0.717477 1.005651 0.109 Uiso 1 1 calc R U . . .
F1 F 0.77056(12) 0.43847(6) 1.0939(3) 0.0557(5) Uani 1 1 d . . . . .
F2 F 0.79939(14) 0.34334(6) 0.9757(4) 0.0645(5) Uani 1 1 d . . . . .
F3 F 0.93001(13) 0.40000(6) 0.3282(3) 0.0551(5) Uani 1 1 d . . . . .
F4 F 0.89701(13) 0.49466(6) 0.4373(3) 0.0515(4) Uani 1 1 d . . . . .
O1 O 0.81988(14) 0.62494(6) 1.0732(3) 0.0455(5) Uani 1 1 d . . . . .
O2 O 0.91334(13) 0.65776(7) 0.8125(4) 0.0480(5) Uani 1 1 d . . . . .
C16A C 0.4647(6) 0.6228(3) 0.2664(11) 0.0602(8) Uani 0.522(7) 1 d D . P A 1
H16A H 0.402597 0.635902 0.230516 0.090 Uiso 0.522(7) 1 calc R U P A 1
H16B H 0.511187 0.649627 0.248490 0.090 Uiso 0.522(7) 1 calc R U P A 1
H16C H 0.479888 0.594493 0.171573 0.090 Uiso 0.522(7) 1 calc R U P A 1
C17A C 0.3813(4) 0.5693(3) 0.5288(14) 0.0602(8) Uani 0.522(7) 1 d D . P A 1
H17A H 0.380440 0.557204 0.676771 0.090 Uiso 0.522(7) 1 calc R U P A 1
H17B H 0.323321 0.587639 0.498623 0.090 Uiso 0.522(7) 1 calc R U P A 1
H17C H 0.386635 0.540382 0.431644 0.090 Uiso 0.522(7) 1 calc R U P A 1
C18A C 0.4444(6) 0.6538(3) 0.6272(12) 0.0602(8) Uani 0.522(7) 1 d D . P A 1
H18A H 0.443315 0.645721 0.779963 0.090 Uiso 0.522(7) 1 calc R U P A 1
H18B H 0.493170 0.678900 0.599184 0.090 Uiso 0.522(7) 1 calc R U P A 1
H18C H 0.383577 0.667488 0.584463 0.090 Uiso 0.522(7) 1 calc R U P A 1
C16B C 0.4881(6) 0.6353(4) 0.2917(13) 0.0602(8) Uani 0.478(7) 1 d D . P A 2
H16D H 0.518263 0.613093 0.187103 0.090 Uiso 0.478(7) 1 calc R U P A 2
H16E H 0.430185 0.648863 0.230954 0.090 Uiso 0.478(7) 1 calc R U P A 2
H16F H 0.530223 0.663195 0.327638 0.090 Uiso 0.478(7) 1 calc R U P A 2
C17B C 0.4077(5) 0.5585(2) 0.4284(15) 0.0602(8) Uani 0.478(7) 1 d D . P A 2
H17D H 0.442207 0.539349 0.320070 0.090 Uiso 0.478(7) 1 calc R U P A 2
H17E H 0.396240 0.536906 0.552856 0.090 Uiso 0.478(7) 1 calc R U P A 2
H17F H 0.347855 0.569677 0.368691 0.090 Uiso 0.478(7) 1 calc R U P A 2
C18B C 0.4184(6) 0.6372(3) 0.6638(12) 0.0602(8) Uani 0.478(7) 1 d D . P A 2
H18D H 0.458899 0.665817 0.699187 0.090 Uiso 0.478(7) 1 calc R U P A 2
H18E H 0.358721 0.649748 0.608311 0.090 Uiso 0.478(7) 1 calc R U P A 2
H18F H 0.407106 0.616977 0.792476 0.090 Uiso 0.478(7) 1 calc R U P A 2


_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
B1 O2 1.360(4) . ?
B1 O1 1.360(4) . ?
B1 C19 1.570(4) . ?
C1 C9 1.520(3) . ?
C1 C2 1.529(3) . ?
C1 C19 1.544(4) . ?
C1 H1 1.0000 . ?
C2 C3 1.385(4) . ?
C2 C7 1.390(5) . ?
C3 F1 1.339(4) . ?
C3 C4 1.381(4) . ?
C4 F2 1.336(3) . ?
C4 C5 1.384(5) . ?
C5 C6 1.381(4) . ?
C5 C8 1.439(4) . ?
C6 F3 1.339(4) . ?
C6 C7 1.385(4) . ?
C7 F4 1.348(3) . ?
C8 N1 1.143(4) . ?
C9 C14 1.390(4) . ?
C9 C10 1.393(4) . ?
C10 C11 1.392(4) . ?
C10 H10 0.9500 . ?
C11 C12 1.389(4) . ?
C11 H11 0.9500 . ?
C12 C13 1.394(4) . ?
C12 C15 1.536(4) . ?
C13 C14 1.386(4) . ?
C13 H13 0.9500 . ?
C14 H14 0.9500 . ?
C15 C18B 1.511(6) . ?
C15 C16A 1.517(6) . ?
C15 C17B 1.535(6) . ?
C15 C17A 1.538(6) . ?
C15 C16B 1.550(6) . ?
C15 C18A 1.563(6) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 O1 1.468(3) . ?
C20 C23 1.508(5) . ?
C20 C22 1.514(4) . ?
C20 C21 1.553(4) . ?
C21 O2 1.472(3) . ?
C21 C25 1.510(5) . ?
C21 C24 1.515(4) . ?
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 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C16A H16A 0.9800 . ?
C16A H16B 0.9800 . ?
C16A H16C 0.9800 . ?
C17A H17A 0.9800 . ?
C17A H17B 0.9800 . ?
C17A H17C 0.9800 . ?
C18A H18A 0.9800 . ?
C18A H18B 0.9800 . ?
C18A H18C 0.9800 . ?
C16B H16D 0.9800 . ?
C16B H16E 0.9800 . ?
C16B H16F 0.9800 . ?
C17B H17D 0.9800 . ?
C17B H17E 0.9800 . ?
C17B H17F 0.9800 . ?
C18B H18D 0.9800 . ?
C18B H18E 0.9800 . ?
C18B H18F 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 B1 O1 114.0(2) . . ?
O2 B1 C19 122.5(3) . . ?
O1 B1 C19 123.5(3) . . ?
C9 C1 C2 110.1(2) . . ?
C9 C1 C19 113.0(2) . . ?
C2 C1 C19 114.0(2) . . ?
C9 C1 H1 106.4 . . ?
C2 C1 H1 106.4 . . ?
C19 C1 H1 106.4 . . ?
C3 C2 C7 115.6(2) . . ?
C3 C2 C1 120.3(3) . . ?
C7 C2 C1 124.1(2) . . ?
F1 C3 C4 117.6(3) . . ?
F1 C3 C2 119.5(2) . . ?
C4 C3 C2 122.9(3) . . ?
F2 C4 C3 119.3(3) . . ?
F2 C4 C5 120.1(3) . . ?
C3 C4 C5 120.6(3) . . ?
C6 C5 C4 117.7(3) . . ?
C6 C5 C8 121.4(3) . . ?
C4 C5 C8 120.9(3) . . ?
F3 C6 C5 120.0(2) . . ?
F3 C6 C7 119.1(3) . . ?
C5 C6 C7 121.0(3) . . ?
F4 C7 C6 116.6(3) . . ?
F4 C7 C2 121.2(2) . . ?
C6 C7 C2 122.3(3) . . ?
N1 C8 C5 178.6(4) . . ?
C14 C9 C10 117.5(2) . . ?
C14 C9 C1 119.6(2) . . ?
C10 C9 C1 122.9(2) . . ?
C11 C10 C9 121.0(2) . . ?
C11 C10 H10 119.5 . . ?
C9 C10 H10 119.5 . . ?
C12 C11 C10 121.7(2) . . ?
C12 C11 H11 119.2 . . ?
C10 C11 H11 119.2 . . ?
C11 C12 C13 116.9(2) . . ?
C11 C12 C15 123.2(2) . . ?
C13 C12 C15 119.9(2) . . ?
C14 C13 C12 121.7(2) . . ?
C14 C13 H13 119.1 . . ?
C12 C13 H13 119.1 . . ?
C13 C14 C9 121.2(2) . . ?
C13 C14 H14 119.4 . . ?
C9 C14 H14 119.4 . . ?
C18B C15 C17B 114.0(5) . . ?
C18B C15 C12 111.1(4) . . ?
C16A C15 C12 116.4(4) . . ?
C17B C15 C12 104.8(3) . . ?
C16A C15 C17A 108.3(5) . . ?
C12 C15 C17A 113.5(3) . . ?
C18B C15 C16B 111.8(5) . . ?
C17B C15 C16B 107.4(5) . . ?
C12 C15 C16B 107.2(4) . . ?
C16A C15 C18A 103.6(5) . . ?
C12 C15 C18A 107.4(3) . . ?
C17A C15 C18A 106.8(5) . . ?
C1 C19 B1 111.5(2) . . ?
C1 C19 H19A 109.3 . . ?
B1 C19 H19A 109.3 . . ?
C1 C19 H19B 109.3 . . ?
B1 C19 H19B 109.3 . . ?
H19A C19 H19B 108.0 . . ?
O1 C20 C23 108.4(2) . . ?
O1 C20 C22 106.1(2) . . ?
C23 C20 C22 111.0(3) . . ?
O1 C20 C21 102.0(2) . . ?
C23 C20 C21 114.6(3) . . ?
C22 C20 C21 113.9(3) . . ?
O2 C21 C25 106.0(2) . . ?
O2 C21 C24 108.8(3) . . ?
C25 C21 C24 110.3(3) . . ?
O2 C21 C20 102.1(2) . . ?
C25 C21 C20 114.1(3) . . ?
C24 C21 C20 114.7(3) . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C20 C23 H23A 109.5 . . ?
C20 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C20 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C21 C24 H24A 109.5 . . ?
C21 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C21 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C21 C25 H25A 109.5 . . ?
C21 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C21 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
B1 O1 C20 106.6(2) . . ?
B1 O2 C21 106.6(2) . . ?
C15 C16A H16A 109.5 . . ?
C15 C16A H16B 109.5 . . ?
H16A C16A H16B 109.5 . . ?
C15 C16A H16C 109.5 . . ?
H16A C16A H16C 109.5 . . ?
H16B C16A H16C 109.5 . . ?
C15 C17A H17A 109.5 . . ?
C15 C17A H17B 109.5 . . ?
H17A C17A H17B 109.5 . . ?
C15 C17A H17C 109.5 . . ?
H17A C17A H17C 109.5 . . ?
H17B C17A H17C 109.5 . . ?
C15 C18A H18A 109.5 . . ?
C15 C18A H18B 109.5 . . ?
H18A C18A H18B 109.5 . . ?
C15 C18A H18C 109.5 . . ?
H18A C18A H18C 109.5 . . ?
H18B C18A H18C 109.5 . . ?
C15 C16B H16D 109.5 . . ?
C15 C16B H16E 109.5 . . ?
H16D C16B H16E 109.5 . . ?
C15 C16B H16F 109.5 . . ?
H16D C16B H16F 109.5 . . ?
H16E C16B H16F 109.5 . . ?
C15 C17B H17D 109.5 . . ?
C15 C17B H17E 109.5 . . ?
H17D C17B H17E 109.5 . . ?
C15 C17B H17F 109.5 . . ?
H17D C17B H17F 109.5 . . ?
H17E C17B H17F 109.5 . . ?
C15 C18B H18D 109.5 . . ?
C15 C18B H18E 109.5 . . ?
H18D C18B H18E 109.5 . . ?
C15 C18B H18F 109.5 . . ?
H18D C18B H18F 109.5 . . ?
H18E C18B H18F 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 C1 C2 C3 -99.0(3) . . . . ?
C19 C1 C2 C3 132.8(3) . . . . ?
C9 C1 C2 C7 79.4(3) . . . . ?
C19 C1 C2 C7 -48.8(4) . . . . ?
C7 C2 C3 F1 -177.5(2) . . . . ?
C1 C2 C3 F1 1.1(4) . . . . ?
C7 C2 C3 C4 0.9(4) . . . . ?
C1 C2 C3 C4 179.5(3) . . . . ?
F1 C3 C4 F2 -0.4(4) . . . . ?
C2 C3 C4 F2 -178.8(3) . . . . ?
F1 C3 C4 C5 178.8(2) . . . . ?
C2 C3 C4 C5 0.4(4) . . . . ?
F2 C4 C5 C6 178.7(3) . . . . ?
C3 C4 C5 C6 -0.6(4) . . . . ?
F2 C4 C5 C8 -0.2(4) . . . . ?
C3 C4 C5 C8 -179.4(3) . . . . ?
C4 C5 C6 F3 179.3(2) . . . . ?
C8 C5 C6 F3 -1.8(4) . . . . ?
C4 C5 C6 C7 -0.7(4) . . . . ?
C8 C5 C6 C7 178.2(3) . . . . ?
F3 C6 C7 F4 1.8(4) . . . . ?
C5 C6 C7 F4 -178.2(2) . . . . ?
F3 C6 C7 C2 -177.9(2) . . . . ?
C5 C6 C7 C2 2.2(4) . . . . ?
C3 C2 C7 F4 178.1(2) . . . . ?
C1 C2 C7 F4 -0.3(4) . . . . ?
C3 C2 C7 C6 -2.2(4) . . . . ?
C1 C2 C7 C6 179.3(3) . . . . ?
C2 C1 C9 C14 95.2(3) . . . . ?
C19 C1 C9 C14 -136.1(3) . . . . ?
C2 C1 C9 C10 -85.1(3) . . . . ?
C19 C1 C9 C10 43.6(4) . . . . ?
C14 C9 C10 C11 1.1(4) . . . . ?
C1 C9 C10 C11 -178.6(2) . . . . ?
C9 C10 C11 C12 0.0(4) . . . . ?
C10 C11 C12 C13 -1.3(4) . . . . ?
C10 C11 C12 C15 177.7(2) . . . . ?
C11 C12 C13 C14 1.5(4) . . . . ?
C15 C12 C13 C14 -177.6(2) . . . . ?
C12 C13 C14 C9 -0.4(4) . . . . ?
C10 C9 C14 C13 -0.9(4) . . . . ?
C1 C9 C14 C13 178.8(2) . . . . ?
C11 C12 C15 C18B -130.7(5) . . . . ?
C13 C12 C15 C18B 48.3(5) . . . . ?
C11 C12 C15 C16A 9.1(5) . . . . ?
C13 C12 C15 C16A -171.9(4) . . . . ?
C11 C12 C15 C17B 105.7(5) . . . . ?
C13 C12 C15 C17B -75.3(5) . . . . ?
C11 C12 C15 C17A 135.8(4) . . . . ?
C13 C12 C15 C17A -45.2(5) . . . . ?
C11 C12 C15 C16B -8.3(5) . . . . ?
C13 C12 C15 C16B 170.7(4) . . . . ?
C11 C12 C15 C18A -106.4(4) . . . . ?
C13 C12 C15 C18A 72.6(4) . . . . ?
C9 C1 C19 B1 54.0(4) . . . . ?
C2 C1 C19 B1 -179.3(3) . . . . ?
O2 B1 C19 C1 -147.0(3) . . . . ?
O1 B1 C19 C1 33.1(4) . . . . ?
O1 C20 C21 O2 28.8(3) . . . . ?
C23 C20 C21 O2 145.7(3) . . . . ?
C22 C20 C21 O2 -85.1(3) . . . . ?
O1 C20 C21 C25 -85.1(3) . . . . ?
C23 C20 C21 C25 31.9(3) . . . . ?
C22 C20 C21 C25 161.1(3) . . . . ?
O1 C20 C21 C24 146.3(3) . . . . ?
C23 C20 C21 C24 -96.8(3) . . . . ?
C22 C20 C21 C24 32.4(4) . . . . ?
O2 B1 O1 C20 10.9(3) . . . . ?
C19 B1 O1 C20 -169.2(3) . . . . ?
C23 C20 O1 B1 -145.8(3) . . . . ?
C22 C20 O1 B1 94.9(3) . . . . ?
C21 C20 O1 B1 -24.6(3) . . . . ?
O1 B1 O2 C21 9.0(3) . . . . ?
C19 B1 O2 C21 -170.9(3) . . . . ?
C25 C21 O2 B1 96.3(3) . . . . ?
C24 C21 O2 B1 -145.1(3) . . . . ?
C20 C21 O2 B1 -23.5(3) . . . . ?

_refine_diff_density_max         0.296
_refine_diff_density_min         -0.299
_refine_diff_density_rms         0.036



