# Supplementary Information (SI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# 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_626sm1_0m
_database_code_depnum_ccdc_archive 'CCDC 2386045'
loop_
_audit_author_name
_audit_author_address
'Pan Jie'
;changzhou university
China
;
_audit_update_record             
;
2024-09-23 deposited with the CCDC.	2024-11-08 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            'C31 H18 B F3 O2'
_chemical_formula_weight         490.26

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

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

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

_cell_length_a                   7.1623(2)
_cell_length_b                   18.0515(8)
_cell_length_c                   17.7717(7)
_cell_angle_alpha                90
_cell_angle_beta                 91.3520(10)
_cell_angle_gamma                90
_cell_volume                     2297.07(15)
_cell_formula_units_Z            4
_cell_measurement_temperature    170(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.418
_exptl_crystal_F_000             1008
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.090
_exptl_crystal_size_min          0.050
_exptl_absorpt_coefficient_mu    0.103
_shelx_estimated_absorpt_T_min   0.985
_shelx_estimated_absorpt_T_max   0.995
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5911
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_process_details   
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      170(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            21212
_diffrn_reflns_av_unetI/netI     0.0777
_diffrn_reflns_av_R_equivalents  0.0940
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.256
_diffrn_reflns_theta_max         26.430
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measured_fraction_theta_full 0.986
_diffrn_reflns_Laue_measured_fraction_max 0.978
_diffrn_reflns_Laue_measured_fraction_full 0.986
_diffrn_reflns_point_group_measured_fraction_max 0.978
_diffrn_reflns_point_group_measured_fraction_full 0.986
_reflns_number_total             4614
_reflns_number_gt                2830
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_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)+(0.1000P)²] 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_number_reflns         4614
_refine_ls_number_parameters     334
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1102
_refine_ls_R_factor_gt           0.0570
_refine_ls_wR_factor_ref         0.1829
_refine_ls_wR_factor_gt          0.1407
_refine_ls_goodness_of_fit_ref   1.003
_refine_ls_restrained_S_all      1.003
_refine_ls_shift/su_max          0.000
_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
F3 F 0.1659(2) 0.22101(9) 0.26489(9) 0.0472(5) Uani 1 1 d . . . . .
F1 F 0.0257(3) 0.27470(10) 0.35460(10) 0.0574(5) Uani 1 1 d . . . . .
O2 O 0.8079(2) 0.39595(9) 0.44038(10) 0.0326(5) Uani 1 1 d . . . . .
O1 O 0.6684(3) 0.41530(9) 0.70290(10) 0.0343(5) Uani 1 1 d . . . . .
F2 F -0.0227(2) 0.15955(10) 0.33145(12) 0.0627(6) Uani 1 1 d . . . . .
C7 C 0.7343(3) 0.41172(14) 0.57093(14) 0.0278(6) Uani 1 1 d . . . . .
C8 C 0.7111(3) 0.37567(14) 0.63957(14) 0.0292(6) Uani 1 1 d . . . . .
C15 C 0.5521(4) 0.14829(13) 0.48881(15) 0.0302(6) Uani 1 1 d . . . . .
C9 C 0.7294(3) 0.29986(14) 0.64824(15) 0.0305(6) Uani 1 1 d . . . . .
H9 H 0.716763 0.277488 0.696238 0.037 Uiso 1 1 calc R U . . .
C12 C 0.7765(3) 0.36672(14) 0.50977(15) 0.0291(6) Uani 1 1 d . . . . .
C10 C 0.7668(3) 0.25678(14) 0.58492(15) 0.0291(6) Uani 1 1 d . . . . .
C11 C 0.7876(3) 0.29034(13) 0.51506(15) 0.0300(6) Uani 1 1 d . . . . .
H11 H 0.809167 0.261200 0.471613 0.036 Uiso 1 1 calc R U . . .
C13 C 0.7953(3) 0.17493(14) 0.59132(15) 0.0311(6) Uani 1 1 d . . . . .
C14 C 0.7029(3) 0.12454(14) 0.54202(15) 0.0316(6) Uani 1 1 d . . . . .
C18 C 0.2654(4) 0.19071(13) 0.38849(15) 0.0311(6) Uani 1 1 d . . . . .
C16 C 0.5641(4) 0.13524(14) 0.41223(16) 0.0341(6) Uani 1 1 d . . . . .
H16 H 0.671248 0.110769 0.393818 0.041 Uiso 1 1 calc R U . . .
C17 C 0.4245(4) 0.15690(14) 0.36194(16) 0.0355(7) Uani 1 1 d . . . . .
H17 H 0.437536 0.148669 0.309525 0.043 Uiso 1 1 calc R U . . .
C28 C 0.8411(4) 0.49000(15) 0.35382(15) 0.0337(6) Uani 1 1 d . . . . .
H28 H 0.871612 0.452715 0.318435 0.040 Uiso 1 1 calc R U . . .
C20 C 0.3909(4) 0.18228(15) 0.51455(16) 0.0361(7) Uani 1 1 d . . . . .
H20 H 0.378400 0.191144 0.566886 0.043 Uiso 1 1 calc R U . . .
C1 C 0.6315(3) 0.49051(13) 0.69983(15) 0.0304(6) Uani 1 1 d . . . . .
C2 C 0.6516(3) 0.53389(14) 0.63493(15) 0.0309(6) Uani 1 1 d . . . . .
C19 C 0.2495(4) 0.20321(15) 0.46507(16) 0.0371(7) Uani 1 1 d . . . . .
H19 H 0.140552 0.226317 0.483516 0.045 Uiso 1 1 calc R U . . .
C21 C 0.1114(4) 0.21215(16) 0.33568(16) 0.0380(7) Uani 1 1 d . . . . .
C26 C 0.7554(3) 0.52404(14) 0.48262(15) 0.0301(6) Uani 1 1 d . . . . .
C27 C 0.8005(3) 0.47145(14) 0.42751(15) 0.0312(6) Uani 1 1 d . . . . .
C29 C 0.8364(4) 0.56352(16) 0.33306(17) 0.0399(7) Uani 1 1 d . . . . .
H29 H 0.864270 0.577110 0.282921 0.048 Uiso 1 1 calc R U . . .
C22 C 0.7506(4) 0.04974(15) 0.54689(18) 0.0411(7) Uani 1 1 d . . . . .
H22 H 0.691401 0.015560 0.513420 0.049 Uiso 1 1 calc R U . . .
C31 C 0.7524(4) 0.59815(14) 0.45746(17) 0.0354(7) Uani 1 1 d . . . . .
H31 H 0.722259 0.636102 0.492159 0.042 Uiso 1 1 calc R U . . .
C25 C 0.9259(4) 0.14777(15) 0.64368(16) 0.0367(7) Uani 1 1 d . . . . .
H25 H 0.987498 0.181269 0.677188 0.044 Uiso 1 1 calc R U . . .
C6 C 0.5708(4) 0.51937(15) 0.76692(15) 0.0351(6) Uani 1 1 d . . . . .
H6 H 0.561932 0.488431 0.809928 0.042 Uiso 1 1 calc R U . . .
C3 C 0.6008(4) 0.60896(14) 0.64251(17) 0.0383(7) Uani 1 1 d . . . . .
H3 H 0.610834 0.640705 0.600164 0.046 Uiso 1 1 calc R U . . .
C30 C 0.7915(4) 0.61768(16) 0.38453(17) 0.0404(7) Uani 1 1 d . . . . .
H30 H 0.787528 0.668223 0.369688 0.048 Uiso 1 1 calc R U . . .
C4 C 0.5372(4) 0.63815(16) 0.70879(18) 0.0436(8) Uani 1 1 d . . . . .
H4 H 0.503235 0.688925 0.711576 0.052 Uiso 1 1 calc R U . . .
C24 C 0.9680(4) 0.07282(16) 0.64795(18) 0.0432(7) Uani 1 1 d . . . . .
H24 H 1.056235 0.055177 0.684478 0.052 Uiso 1 1 calc R U . . .
C5 C 0.5233(4) 0.59293(16) 0.77129(17) 0.0413(7) Uani 1 1 d . . . . .
H5 H 0.480812 0.612815 0.817318 0.050 Uiso 1 1 calc R U . . .
C23 C 0.8805(4) 0.02405(16) 0.59855(18) 0.0453(8) Uani 1 1 d . . . . .
H23 H 0.910204 -0.027218 0.600391 0.054 Uiso 1 1 calc R U . . .
B1 B 0.7141(4) 0.49513(16) 0.56235(17) 0.0294(7) Uani 1 1 d . . . . .


_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
F3 C21 1.336(3) . ?
F1 C21 1.332(3) . ?
O2 C12 1.365(3) . ?
O2 C27 1.383(3) . ?
O1 C8 1.374(3) . ?
O1 C1 1.384(3) . ?
F2 C21 1.351(3) . ?
C7 C12 1.396(4) . ?
C7 C8 1.396(3) . ?
C7 B1 1.520(4) . ?
C8 C9 1.383(3) . ?
C15 C16 1.386(4) . ?
C15 C20 1.394(3) . ?
C15 C14 1.482(4) . ?
C9 C10 1.399(4) . ?
C9 H9 0.9500 . ?
C12 C11 1.384(3) . ?
C10 C11 1.393(4) . ?
C10 C13 1.496(4) . ?
C11 H11 0.9500 . ?
C13 C25 1.393(4) . ?
C13 C14 1.416(4) . ?
C14 C22 1.395(4) . ?
C18 C17 1.385(3) . ?
C18 C19 1.387(4) . ?
C18 C21 1.483(4) . ?
C16 C17 1.382(4) . ?
C16 H16 0.9500 . ?
C17 H17 0.9500 . ?
C28 C29 1.378(4) . ?
C28 C27 1.389(3) . ?
C28 H28 0.9500 . ?
C20 C19 1.378(4) . ?
C20 H20 0.9500 . ?
C1 C6 1.381(4) . ?
C1 C2 1.404(4) . ?
C2 C3 1.410(4) . ?
C2 B1 1.543(4) . ?
C19 H19 0.9500 . ?
C26 C27 1.407(4) . ?
C26 C31 1.410(4) . ?
C26 B1 1.545(4) . ?
C29 C30 1.382(4) . ?
C29 H29 0.9500 . ?
C22 C23 1.372(4) . ?
C22 H22 0.9500 . ?
C31 C30 1.378(4) . ?
C31 H31 0.9500 . ?
C25 C24 1.388(4) . ?
C25 H25 0.9500 . ?
C6 C5 1.373(4) . ?
C6 H6 0.9500 . ?
C3 C4 1.378(4) . ?
C3 H3 0.9500 . ?
C30 H30 0.9500 . ?
C4 C5 1.384(4) . ?
C4 H4 0.9500 . ?
C24 C23 1.383(4) . ?
C24 H24 0.9500 . ?
C5 H5 0.9500 . ?
C23 H23 0.9500 . ?

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
C12 O2 C27 121.6(2) . . ?
C8 O1 C1 121.6(2) . . ?
C12 C7 C8 116.2(2) . . ?
C12 C7 B1 121.4(2) . . ?
C8 C7 B1 122.4(2) . . ?
O1 C8 C9 116.5(2) . . ?
O1 C8 C7 120.4(2) . . ?
C9 C8 C7 123.1(2) . . ?
C16 C15 C20 117.9(2) . . ?
C16 C15 C14 121.1(2) . . ?
C20 C15 C14 121.0(2) . . ?
C8 C9 C10 118.7(2) . . ?
C8 C9 H9 120.7 . . ?
C10 C9 H9 120.7 . . ?
O2 C12 C11 115.9(2) . . ?
O2 C12 C7 121.5(2) . . ?
C11 C12 C7 122.7(2) . . ?
C11 C10 C9 120.1(2) . . ?
C11 C10 C13 118.7(2) . . ?
C9 C10 C13 121.1(2) . . ?
C12 C11 C10 119.1(2) . . ?
C12 C11 H11 120.4 . . ?
C10 C11 H11 120.4 . . ?
C25 C13 C14 118.9(2) . . ?
C25 C13 C10 119.2(2) . . ?
C14 C13 C10 121.8(2) . . ?
C22 C14 C13 118.2(3) . . ?
C22 C14 C15 119.6(2) . . ?
C13 C14 C15 122.1(2) . . ?
C17 C18 C19 119.6(3) . . ?
C17 C18 C21 120.3(2) . . ?
C19 C18 C21 120.1(2) . . ?
C17 C16 C15 121.7(2) . . ?
C17 C16 H16 119.1 . . ?
C15 C16 H16 119.1 . . ?
C16 C17 C18 119.5(3) . . ?
C16 C17 H17 120.2 . . ?
C18 C17 H17 120.2 . . ?
C29 C28 C27 118.7(3) . . ?
C29 C28 H28 120.7 . . ?
C27 C28 H28 120.7 . . ?
C19 C20 C15 120.9(3) . . ?
C19 C20 H20 119.6 . . ?
C15 C20 H20 119.6 . . ?
C6 C1 O1 113.6(2) . . ?
C6 C1 C2 122.6(2) . . ?
O1 C1 C2 123.8(2) . . ?
C1 C2 C3 115.2(2) . . ?
C1 C2 B1 118.1(2) . . ?
C3 C2 B1 126.6(2) . . ?
C20 C19 C18 120.4(2) . . ?
C20 C19 H19 119.8 . . ?
C18 C19 H19 119.8 . . ?
F1 C21 F3 106.4(2) . . ?
F1 C21 F2 106.2(2) . . ?
F3 C21 F2 104.8(2) . . ?
F1 C21 C18 113.7(2) . . ?
F3 C21 C18 113.4(2) . . ?
F2 C21 C18 111.7(2) . . ?
C27 C26 C31 114.9(2) . . ?
C27 C26 B1 117.6(2) . . ?
C31 C26 B1 127.5(2) . . ?
O2 C27 C28 112.7(2) . . ?
O2 C27 C26 123.9(2) . . ?
C28 C27 C26 123.4(2) . . ?
C28 C29 C30 120.6(3) . . ?
C28 C29 H29 119.7 . . ?
C30 C29 H29 119.7 . . ?
C23 C22 C14 122.0(3) . . ?
C23 C22 H22 119.0 . . ?
C14 C22 H22 119.0 . . ?
C30 C31 C26 122.6(3) . . ?
C30 C31 H31 118.7 . . ?
C26 C31 H31 118.7 . . ?
C24 C25 C13 121.4(3) . . ?
C24 C25 H25 119.3 . . ?
C13 C25 H25 119.3 . . ?
C5 C6 C1 119.8(3) . . ?
C5 C6 H6 120.1 . . ?
C1 C6 H6 120.1 . . ?
C4 C3 C2 122.7(3) . . ?
C4 C3 H3 118.6 . . ?
C2 C3 H3 118.6 . . ?
C31 C30 C29 119.8(3) . . ?
C31 C30 H30 120.1 . . ?
C29 C30 H30 120.1 . . ?
C3 C4 C5 119.5(3) . . ?
C3 C4 H4 120.3 . . ?
C5 C4 H4 120.3 . . ?
C23 C24 C25 119.4(3) . . ?
C23 C24 H24 120.3 . . ?
C25 C24 H24 120.3 . . ?
C6 C5 C4 120.1(3) . . ?
C6 C5 H5 119.9 . . ?
C4 C5 H5 119.9 . . ?
C22 C23 C24 120.0(3) . . ?
C22 C23 H23 120.0 . . ?
C24 C23 H23 120.0 . . ?
C7 B1 C2 113.2(2) . . ?
C7 B1 C26 114.0(2) . . ?
C2 B1 C26 132.8(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
C1 O1 C8 C9 -174.6(2) . . . . ?
C1 O1 C8 C7 5.6(4) . . . . ?
C12 C7 C8 O1 -179.6(2) . . . . ?
B1 C7 C8 O1 -0.1(4) . . . . ?
C12 C7 C8 C9 0.5(4) . . . . ?
B1 C7 C8 C9 -179.9(2) . . . . ?
O1 C8 C9 C10 177.9(2) . . . . ?
C7 C8 C9 C10 -2.2(4) . . . . ?
C27 O2 C12 C11 179.8(2) . . . . ?
C27 O2 C12 C7 0.3(4) . . . . ?
C8 C7 C12 O2 -178.0(2) . . . . ?
B1 C7 C12 O2 2.4(4) . . . . ?
C8 C7 C12 C11 2.6(4) . . . . ?
B1 C7 C12 C11 -177.0(2) . . . . ?
C8 C9 C10 C11 0.9(4) . . . . ?
C8 C9 C10 C13 177.6(2) . . . . ?
O2 C12 C11 C10 176.7(2) . . . . ?
C7 C12 C11 C10 -3.8(4) . . . . ?
C9 C10 C11 C12 1.9(4) . . . . ?
C13 C10 C11 C12 -174.8(2) . . . . ?
C11 C10 C13 C25 124.2(3) . . . . ?
C9 C10 C13 C25 -52.5(3) . . . . ?
C11 C10 C13 C14 -51.3(3) . . . . ?
C9 C10 C13 C14 132.0(3) . . . . ?
C25 C13 C14 C22 -1.6(4) . . . . ?
C10 C13 C14 C22 173.9(2) . . . . ?
C25 C13 C14 C15 175.2(2) . . . . ?
C10 C13 C14 C15 -9.3(4) . . . . ?
C16 C15 C14 C22 -59.5(3) . . . . ?
C20 C15 C14 C22 118.5(3) . . . . ?
C16 C15 C14 C13 123.8(3) . . . . ?
C20 C15 C14 C13 -58.3(3) . . . . ?
C20 C15 C16 C17 1.9(4) . . . . ?
C14 C15 C16 C17 179.9(2) . . . . ?
C15 C16 C17 C18 -1.9(4) . . . . ?
C19 C18 C17 C16 0.8(4) . . . . ?
C21 C18 C17 C16 -178.0(2) . . . . ?
C16 C15 C20 C19 -1.0(4) . . . . ?
C14 C15 C20 C19 -178.9(2) . . . . ?
C8 O1 C1 C6 173.1(2) . . . . ?
C8 O1 C1 C2 -6.4(4) . . . . ?
C6 C1 C2 C3 -1.5(4) . . . . ?
O1 C1 C2 C3 177.9(2) . . . . ?
C6 C1 C2 B1 -177.9(2) . . . . ?
O1 C1 C2 B1 1.5(4) . . . . ?
C15 C20 C19 C18 0.0(4) . . . . ?
C17 C18 C19 C20 0.1(4) . . . . ?
C21 C18 C19 C20 178.9(2) . . . . ?
C17 C18 C21 F1 -144.6(2) . . . . ?
C19 C18 C21 F1 36.6(3) . . . . ?
C17 C18 C21 F3 -22.8(3) . . . . ?
C19 C18 C21 F3 158.4(2) . . . . ?
C17 C18 C21 F2 95.3(3) . . . . ?
C19 C18 C21 F2 -83.5(3) . . . . ?
C12 O2 C27 C28 178.5(2) . . . . ?
C12 O2 C27 C26 -2.0(4) . . . . ?
C29 C28 C27 O2 179.2(2) . . . . ?
C29 C28 C27 C26 -0.4(4) . . . . ?
C31 C26 C27 O2 -178.9(2) . . . . ?
B1 C26 C27 O2 0.7(4) . . . . ?
C31 C26 C27 C28 0.6(4) . . . . ?
B1 C26 C27 C28 -179.8(2) . . . . ?
C27 C28 C29 C30 -0.2(4) . . . . ?
C13 C14 C22 C23 1.3(4) . . . . ?
C15 C14 C22 C23 -175.7(3) . . . . ?
C27 C26 C31 C30 -0.3(4) . . . . ?
B1 C26 C31 C30 -179.8(3) . . . . ?
C14 C13 C25 C24 0.6(4) . . . . ?
C10 C13 C25 C24 -175.0(2) . . . . ?
O1 C1 C6 C5 -177.9(2) . . . . ?
C2 C1 C6 C5 1.5(4) . . . . ?
C1 C2 C3 C4 0.5(4) . . . . ?
B1 C2 C3 C4 176.5(3) . . . . ?
C26 C31 C30 C29 -0.2(4) . . . . ?
C28 C29 C30 C31 0.5(4) . . . . ?
C2 C3 C4 C5 0.6(4) . . . . ?
C13 C25 C24 C23 0.9(4) . . . . ?
C1 C6 C5 C4 -0.4(4) . . . . ?
C3 C4 C5 C6 -0.6(4) . . . . ?
C14 C22 C23 C24 0.2(4) . . . . ?
C25 C24 C23 C22 -1.2(4) . . . . ?
C12 C7 B1 C2 175.3(2) . . . . ?
C8 C7 B1 C2 -4.3(3) . . . . ?
C12 C7 B1 C26 -3.4(3) . . . . ?
C8 C7 B1 C26 177.0(2) . . . . ?
C1 C2 B1 C7 3.5(3) . . . . ?
C3 C2 B1 C7 -172.4(2) . . . . ?
C1 C2 B1 C26 -178.1(3) . . . . ?
C3 C2 B1 C26 6.0(5) . . . . ?
C27 C26 B1 C7 1.8(3) . . . . ?
C31 C26 B1 C7 -178.6(2) . . . . ?
C27 C26 B1 C2 -176.5(3) . . . . ?
C31 C26 B1 C2 3.0(5) . . . . ?

_refine_diff_density_max         0.246
_refine_diff_density_min         -0.304
_refine_diff_density_rms         0.054



