# Supplementary Information (SI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2026

####################################################################### 
# 
# 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. 
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data_jp016_a
_database_code_depnum_ccdc_archive 'CCDC 2490744'
loop_
_audit_author_name
_audit_author_address
'GYEONGJIN PARK'
;University of Texas at Arlington
United States of America
;
_audit_update_record             
;
2025-12-05 deposited with the CCDC.	2025-12-08 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT041_jp016_a             
;
PROBLEM: Calc. and Reported SumFormula Strings Differ Please Check
RESPONSE: The asymmetric unit contains one molecule of the compound and one toluene molecule with site occupancy 0.5, 
giving overall contents of four molecules of 2 and two toluene molecules per unit cell (Z = 4). 
The reported sum and moiety formulae explicitly reflect the half-occupancy solvent, 
whereas the calculated values correspond to an equivalent integer representation of the same unit-cell contents. 
;
_vrf_PLAT042_jp016_a             
;
PROBLEM: Calc. and Reported MoietyFormula Strings Differ Please Check
RESPONSE: The asymmetric unit contains one molecule of the compound and one toluene molecule with site occupancy 0.5, 
giving overall contents of four molecules of 2 and two toluene molecules per unit cell (Z = 4). 
The reported sum and moiety formulae explicitly reflect the half-occupancy solvent, 
whereas the calculated values correspond to an equivalent integer representation of the same unit-cell contents. 
;
# end Validation Reply Form


_audit_creation_date             2025-12-05
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C30 H11 B F15 O Sb, 0.5(C7 H8)'
_chemical_formula_sum            'C33.50 H15 B F15 O Sb'
_chemical_formula_weight         851.01
_chemical_melting_point          ?
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'
Sb Sb -0.5866 1.5461 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_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                   10.1599(10)
_cell_length_b                   15.9561(15)
_cell_length_c                   19.0317(18)
_cell_angle_alpha                90
_cell_angle_beta                 99.943(2)
_cell_angle_gamma                90
_cell_volume                     3038.9(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9608
_cell_measurement_temperature    100.00
_cell_measurement_theta_max      30.489
_cell_measurement_theta_min      2.487
_shelx_estimated_absorpt_T_max   0.861
_shelx_estimated_absorpt_T_min   0.747
_exptl_absorpt_coefficient_mu    1.030
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.6543
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0579 before and 0.0422 after correction.
The Ratio of minimum to maximum transmission is 0.8770.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.860
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1660
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.286
_exptl_crystal_size_min          0.15
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0193
_diffrn_reflns_av_unetI/netI     0.0098
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            82622
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.130
_diffrn_reflns_theta_min         2.775
_diffrn_ambient_temperature      100.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'APEX II'
_diffrn_measurement_method       ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7572
_reflns_number_total             8139
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.473
_refine_diff_density_min         -0.680
_refine_diff_density_rms         0.067
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.112
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     500
_refine_ls_number_reflns         8139
_refine_ls_number_restraints     126
_refine_ls_R_factor_all          0.0249
_refine_ls_R_factor_gt           0.0219
_refine_ls_restrained_S_all      1.114
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0173P)²+3.4164P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0513
_refine_ls_wR_factor_ref         0.0538
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Restrained distances
 O1-H1
 0.87 with sigma of 0.01
 C37-C36 = C37-C32
 2.52 with sigma of 0.04
 C31-C35
 2.42 with sigma of 0.04
 C31-C33
 2.41 with sigma of 0.04
 C36-C34
 2.39 with sigma of 0.04
 C35-C33 = C34-C32
 2.4 with sigma of 0.04
 C31-C36 \\sim C36-C35 \\sim C35-C34 \\sim C34-C33 \\sim C33-C32 \\sim C32-C31
 with sigma of 0.02
 C31-C33 \\sim C31-C35 \\sim C32-C34 \\sim C36-C32 \\sim C35-C33 \\sim C36-C34
 with sigma of 0.04
 C37-C32 \\sim C37-C36
 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
C31 \\sim C32 \\sim C33 \\sim C34 \\sim C35 \\sim C36 \\sim C37: within 2A with
sigma of 0.04 and sigma for terminal atoms of 0.08 within 2A
4. Rigid body (RIGU) restrains
 C31, C32, C33, C34, C35, C36, C37
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Fixed Sof: C31(0.5) C32(0.5) H32(0.5) C33(0.5) H33(0.5) C34(0.5) H34(0.5)
 C35(0.5) H35(0.5) C36(0.5) H36(0.5) C37(0.5) H37A(0.5) H37B(0.5) H37C(0.5)
6.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C6(H6), C8(H8), C9(H9), C10(H10), C11(H11),
 C12(H12), C32(H32), C33(H33), C34(H34), C35(H35), C36(H36)
6.b Idealised Me refined as rotating group:
 C37(H37A,H37B,H37C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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
Sb1 Sb 0.48631(2) 0.50411(2) 0.62349(2) 0.01303(3) Uani 1 1 d . . . . .
F1 F 0.62668(9) 0.68311(5) 0.80387(5) 0.01859(18) Uani 1 1 d . . . . .
F2 F 0.89185(10) 0.67036(6) 0.82306(6) 0.0251(2) Uani 1 1 d . . . . .
F3 F 1.01128(9) 0.51805(7) 0.82358(6) 0.0273(2) Uani 1 1 d . . . . .
F4 F 0.85809(10) 0.37655(7) 0.80855(7) 0.0294(2) Uani 1 1 d . . . . .
F5 F 0.59354(9) 0.38665(6) 0.79232(6) 0.0215(2) Uani 1 1 d . . . . .
F6 F 0.20396(9) 0.47478(6) 0.67507(5) 0.01921(18) Uani 1 1 d . . . . .
F7 F 0.05025(9) 0.34874(6) 0.69985(5) 0.0237(2) Uani 1 1 d . . . . .
F8 F 0.10109(10) 0.26289(6) 0.82630(6) 0.0265(2) Uani 1 1 d . . . . .
F9 F 0.30680(11) 0.31150(7) 0.92828(6) 0.0325(3) Uani 1 1 d . . . . .
F10 F 0.45978(10) 0.44291(7) 0.90651(5) 0.0243(2) Uani 1 1 d . . . . .
F11 F 0.19605(9) 0.65031(6) 0.72937(5) 0.01997(19) Uani 1 1 d . . . . .
F12 F 0.09296(9) 0.77237(6) 0.79894(6) 0.0249(2) Uani 1 1 d . . . . .
F13 F 0.20405(12) 0.81061(7) 0.93637(6) 0.0325(3) Uani 1 1 d . . . . .
F14 F 0.42438(11) 0.72611(7) 1.00051(5) 0.0301(2) Uani 1 1 d . . . . .
F15 F 0.53735(9) 0.60981(6) 0.93036(5) 0.02111(19) Uani 1 1 d . . . . .
O1 O 0.41683(10) 0.57722(6) 0.70186(5) 0.01267(19) Uani 1 1 d D . . . .
H1 H 0.3445(13) 0.6030(12) 0.6861(10) 0.019 Uiso 1 1 d D U . . .
C1 C 0.36582(15) 0.57861(10) 0.54302(8) 0.0167(3) Uani 1 1 d . . . . .
C2 C 0.22613(16) 0.57348(12) 0.53488(9) 0.0224(3) Uani 1 1 d . . . . .
H2 H 0.186294 0.534978 0.563004 0.027 Uiso 1 1 calc R U . . .
C3 C 0.14562(18) 0.62438(13) 0.48593(9) 0.0275(4) Uani 1 1 d . . . . .
H3 H 0.051205 0.621821 0.481952 0.033 Uiso 1 1 calc R U . . .
C4 C 0.20222(19) 0.67866(11) 0.44305(9) 0.0268(4) Uani 1 1 d . . . . .
H4 H 0.146809 0.713404 0.409758 0.032 Uiso 1 1 calc R U . . .
C5 C 0.3403(2) 0.68237(11) 0.44866(9) 0.0257(3) Uani 1 1 d . . . . .
H5 H 0.379135 0.718599 0.418313 0.031 Uiso 1 1 calc R U . . .
C6 C 0.42188(17) 0.63297(10) 0.49881(8) 0.0200(3) Uani 1 1 d . . . . .
H6 H 0.516258 0.636338 0.502908 0.024 Uiso 1 1 calc R U . . .
C7 C 0.66431(14) 0.57514(10) 0.62912(8) 0.0146(3) Uani 1 1 d . . . . .
C8 C 0.66803(15) 0.66262(10) 0.63201(8) 0.0182(3) Uani 1 1 d . . . . .
H8 H 0.587841 0.693399 0.631546 0.022 Uiso 1 1 calc R U . . .
C9 C 0.78862(17) 0.70466(11) 0.63557(9) 0.0223(3) Uani 1 1 d . . . . .
H9 H 0.790822 0.764141 0.637623 0.027 Uiso 1 1 calc R U . . .
C10 C 0.90591(16) 0.65998(12) 0.63612(9) 0.0253(4) Uani 1 1 d . . . . .
H10 H 0.988081 0.688964 0.637814 0.030 Uiso 1 1 calc R U . . .
C11 C 0.90353(17) 0.57354(12) 0.63423(10) 0.0271(4) Uani 1 1 d . . . . .
H11 H 0.984180 0.543141 0.635045 0.033 Uiso 1 1 calc R U . . .
C12 C 0.78297(16) 0.53065(11) 0.63111(9) 0.0202(3) Uani 1 1 d . . . . .
H12 H 0.781760 0.471126 0.630340 0.024 Uiso 1 1 calc R U . . .
C13 C 0.59497(14) 0.53568(9) 0.80013(7) 0.0121(2) Uani 1 1 d . . . . .
C14 C 0.67932(14) 0.60523(9) 0.80703(8) 0.0140(3) Uani 1 1 d . . . . .
C15 C 0.81687(15) 0.60083(10) 0.81593(8) 0.0171(3) Uani 1 1 d . . . . .
C16 C 0.87811(15) 0.52340(11) 0.81665(8) 0.0189(3) Uani 1 1 d . . . . .
C17 C 0.80014(15) 0.45227(10) 0.80896(9) 0.0183(3) Uani 1 1 d . . . . .
C18 C 0.66231(14) 0.45936(9) 0.80108(8) 0.0146(3) Uani 1 1 d . . . . .
C19 C 0.34203(14) 0.46546(9) 0.78969(8) 0.0125(2) Uani 1 1 d . . . . .
C20 C 0.23519(14) 0.43722(9) 0.74014(8) 0.0137(3) Uani 1 1 d . . . . .
C21 C 0.15280(14) 0.37090(10) 0.75092(8) 0.0166(3) Uani 1 1 d . . . . .
C22 C 0.17726(15) 0.32842(9) 0.81457(9) 0.0186(3) Uani 1 1 d . . . . .
C23 C 0.28236(16) 0.35322(10) 0.86621(9) 0.0201(3) Uani 1 1 d . . . . .
C24 C 0.36028(15) 0.42055(10) 0.85352(8) 0.0163(3) Uani 1 1 d . . . . .
C25 C 0.37350(14) 0.62389(9) 0.82577(8) 0.0126(2) Uani 1 1 d . . . . .
C26 C 0.25843(14) 0.66775(9) 0.79706(8) 0.0149(3) Uani 1 1 d . . . . .
C27 C 0.20054(15) 0.73035(9) 0.83175(9) 0.0182(3) Uani 1 1 d . . . . .
C28 C 0.25741(16) 0.75029(10) 0.90086(9) 0.0206(3) Uani 1 1 d . . . . .
C29 C 0.37000(16) 0.70791(10) 0.93310(8) 0.0198(3) Uani 1 1 d . . . . .
C30 C 0.42579(14) 0.64676(9) 0.89551(8) 0.0153(3) Uani 1 1 d . . . . .
B1 B 0.43307(15) 0.54883(10) 0.78129(8) 0.0111(3) Uani 1 1 d . . . . .
C31 C 1.0676(4) 0.5020(3) 0.9984(2) 0.0410(11) Uani 0.5 1 d D U P A -1
C32 C 0.9690(9) 0.5597(6) 1.0024(9) 0.051(2) Uani 0.5 1 d D U P A -1
H32 H 0.991390 0.617236 1.009834 0.062 Uiso 0.5 1 calc R U P A -1
C33 C 0.8397(6) 0.5351(4) 0.9960(2) 0.0578(14) Uani 0.5 1 d D U P A -1
H33 H 0.771130 0.575687 0.995295 0.069 Uiso 0.5 1 calc R U P A -1
C34 C 0.8067(11) 0.4481(6) 0.9901(8) 0.069(3) Uani 0.5 1 d D U P A -1
H34 H 0.716502 0.431043 0.987764 0.083 Uiso 0.5 1 calc R U P A -1
C35 C 0.9037(5) 0.3891(4) 0.9879(2) 0.0500(12) Uani 0.5 1 d D U P A -1
H35 H 0.882644 0.331241 0.981793 0.060 Uiso 0.5 1 calc R U P A -1
C36 C 1.0344(8) 0.4178(6) 0.9949(9) 0.0434(19) Uani 0.5 1 d D U P A -1
H36 H 1.104210 0.377761 0.997348 0.052 Uiso 0.5 1 calc R U P A -1
C37 C 1.2069(9) 0.5305(6) 1.0031(8) 0.049(2) Uani 0.5 1 d D U P A -1
H37A H 1.267255 0.489660 1.030432 0.074 Uiso 0.5 1 calc R U P A -1
H37B H 1.217882 0.585045 1.027070 0.074 Uiso 0.5 1 calc R U P A -1
H37C H 1.228196 0.535711 0.955010 0.074 Uiso 0.5 1 calc R U P A -1


_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
Sb1 O1 2.1088(10) . ?
Sb1 C1 2.1469(15) . ?
Sb1 C7 2.1212(15) . ?
F1 C14 1.3501(17) . ?
F2 C15 1.3393(17) . ?
F3 C16 1.3392(17) . ?
F4 C17 1.3447(18) . ?
F5 C18 1.3497(17) . ?
F6 C20 1.3631(17) . ?
F7 C21 1.3438(17) . ?
F8 C22 1.3423(17) . ?
F9 C23 1.3412(18) . ?
F10 C24 1.3469(17) . ?
F11 C26 1.3626(17) . ?
F12 C27 1.3411(18) . ?
F13 C28 1.3430(17) . ?
F14 C29 1.3382(19) . ?
F15 C30 1.3463(17) . ?
O1 H1 0.851(9) . ?
O1 B1 1.5592(18) . ?
C1 C2 1.403(2) . ?
C1 C6 1.397(2) . ?
C2 H2 0.9500 . ?
C2 C3 1.390(2) . ?
C3 H3 0.9500 . ?
C3 C4 1.382(3) . ?
C4 H4 0.9500 . ?
C4 C5 1.389(3) . ?
C5 H5 0.9500 . ?
C5 C6 1.395(2) . ?
C6 H6 0.9500 . ?
C7 C8 1.397(2) . ?
C7 C12 1.394(2) . ?
C8 H8 0.9500 . ?
C8 C9 1.388(2) . ?
C9 H9 0.9500 . ?
C9 C10 1.387(2) . ?
C10 H10 0.9500 . ?
C10 C11 1.380(3) . ?
C11 H11 0.9500 . ?
C11 C12 1.395(2) . ?
C12 H12 0.9500 . ?
C13 C14 1.394(2) . ?
C13 C18 1.395(2) . ?
C13 B1 1.635(2) . ?
C14 C15 1.380(2) . ?
C15 C16 1.382(2) . ?
C16 C17 1.377(2) . ?
C17 C18 1.387(2) . ?
C19 C20 1.385(2) . ?
C19 C24 1.395(2) . ?
C19 B1 1.644(2) . ?
C20 C21 1.386(2) . ?
C21 C22 1.373(2) . ?
C22 C23 1.379(2) . ?
C23 C24 1.380(2) . ?
C25 C26 1.391(2) . ?
C25 C30 1.391(2) . ?
C25 B1 1.641(2) . ?
C26 C27 1.383(2) . ?
C27 C28 1.379(2) . ?
C28 C29 1.378(2) . ?
C29 C30 1.387(2) . ?
C31 C32 1.374(9) . ?
C31 C36 1.384(9) . ?
C31 C37 1.474(11) . ?
C32 H32 0.9500 . ?
C32 C33 1.356(9) . ?
C33 H33 0.9500 . ?
C33 C34 1.427(10) . ?
C34 H34 0.9500 . ?
C34 C35 1.370(10) . ?
C35 H35 0.9500 . ?
C35 C36 1.389(8) . ?
C36 H36 0.9500 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 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
O1 Sb1 C1 88.80(5) . . ?
O1 Sb1 C7 93.18(5) . . ?
C7 Sb1 C1 96.68(6) . . ?
Sb1 O1 H1 113.1(14) . . ?
B1 O1 Sb1 122.19(8) . . ?
B1 O1 H1 115.0(14) . . ?
C2 C1 Sb1 119.19(11) . . ?
C6 C1 Sb1 122.14(12) . . ?
C6 C1 C2 118.66(15) . . ?
C1 C2 H2 119.8 . . ?
C3 C2 C1 120.44(16) . . ?
C3 C2 H2 119.8 . . ?
C2 C3 H3 119.8 . . ?
C4 C3 C2 120.35(17) . . ?
C4 C3 H3 119.8 . . ?
C3 C4 H4 120.0 . . ?
C3 C4 C5 119.93(16) . . ?
C5 C4 H4 120.0 . . ?
C4 C5 H5 120.0 . . ?
C4 C5 C6 120.09(16) . . ?
C6 C5 H5 120.0 . . ?
C1 C6 H6 119.8 . . ?
C5 C6 C1 120.46(16) . . ?
C5 C6 H6 119.8 . . ?
C8 C7 Sb1 123.55(11) . . ?
C12 C7 Sb1 117.08(11) . . ?
C12 C7 C8 119.36(14) . . ?
C7 C8 H8 119.9 . . ?
C9 C8 C7 120.15(15) . . ?
C9 C8 H8 119.9 . . ?
C8 C9 H9 119.9 . . ?
C10 C9 C8 120.12(16) . . ?
C10 C9 H9 119.9 . . ?
C9 C10 H10 119.9 . . ?
C11 C10 C9 120.15(15) . . ?
C11 C10 H10 119.9 . . ?
C10 C11 H11 119.9 . . ?
C10 C11 C12 120.17(16) . . ?
C12 C11 H11 119.9 . . ?
C7 C12 C11 120.02(16) . . ?
C7 C12 H12 120.0 . . ?
C11 C12 H12 120.0 . . ?
C14 C13 C18 113.67(13) . . ?
C14 C13 B1 119.81(12) . . ?
C18 C13 B1 125.95(13) . . ?
F1 C14 C13 119.74(12) . . ?
F1 C14 C15 115.92(13) . . ?
C15 C14 C13 124.33(14) . . ?
F2 C15 C14 121.10(14) . . ?
F2 C15 C16 119.48(13) . . ?
C14 C15 C16 119.41(14) . . ?
F3 C16 C15 120.22(15) . . ?
F3 C16 C17 120.70(15) . . ?
C17 C16 C15 119.07(14) . . ?
F4 C17 C16 119.78(14) . . ?
F4 C17 C18 120.51(14) . . ?
C16 C17 C18 119.71(14) . . ?
F5 C18 C13 120.42(13) . . ?
F5 C18 C17 115.76(13) . . ?
C17 C18 C13 123.80(14) . . ?
C20 C19 C24 113.37(13) . . ?
C20 C19 B1 125.82(13) . . ?
C24 C19 B1 120.54(13) . . ?
F6 C20 C19 120.52(13) . . ?
F6 C20 C21 114.73(13) . . ?
C19 C20 C21 124.75(14) . . ?
F7 C21 C20 120.42(14) . . ?
F7 C21 C22 120.53(14) . . ?
C22 C21 C20 119.05(14) . . ?
F8 C22 C21 120.64(15) . . ?
F8 C22 C23 120.20(15) . . ?
C21 C22 C23 119.16(14) . . ?
F9 C23 C22 119.22(14) . . ?
F9 C23 C24 121.06(15) . . ?
C22 C23 C24 119.72(14) . . ?
F10 C24 C19 119.05(13) . . ?
F10 C24 C23 117.01(13) . . ?
C23 C24 C19 123.93(14) . . ?
C26 C25 B1 121.61(13) . . ?
C30 C25 C26 113.56(13) . . ?
C30 C25 B1 124.72(12) . . ?
F11 C26 C25 119.40(13) . . ?
F11 C26 C27 115.60(13) . . ?
C27 C26 C25 125.00(14) . . ?
F12 C27 C26 121.22(15) . . ?
F12 C27 C28 120.14(14) . . ?
C28 C27 C26 118.63(14) . . ?
F13 C28 C27 120.40(15) . . ?
F13 C28 C29 120.25(15) . . ?
C29 C28 C27 119.35(14) . . ?
F14 C29 C28 119.59(14) . . ?
F14 C29 C30 120.60(15) . . ?
C28 C29 C30 119.80(15) . . ?
F15 C30 C25 120.38(13) . . ?
F15 C30 C29 115.98(13) . . ?
C29 C30 C25 123.63(14) . . ?
O1 B1 C13 100.59(10) . . ?
O1 B1 C19 111.24(11) . . ?
O1 B1 C25 107.53(11) . . ?
C13 B1 C19 115.88(11) . . ?
C13 B1 C25 115.28(12) . . ?
C25 B1 C19 106.06(11) . . ?
C32 C31 C36 118.6(7) . . ?
C32 C31 C37 119.5(7) . . ?
C36 C31 C37 121.8(6) . . ?
C31 C32 H32 119.8 . . ?
C33 C32 C31 120.3(8) . . ?
C33 C32 H32 119.8 . . ?
C32 C33 H33 120.0 . . ?
C32 C33 C34 120.0(7) . . ?
C34 C33 H33 120.0 . . ?
C33 C34 H34 119.6 . . ?
C35 C34 C33 120.7(8) . . ?
C35 C34 H34 119.6 . . ?
C34 C35 H35 121.6 . . ?
C34 C35 C36 116.8(7) . . ?
C36 C35 H35 121.6 . . ?
C31 C36 C35 123.1(7) . . ?
C31 C36 H36 118.4 . . ?
C35 C36 H36 118.4 . . ?
C31 C37 H37A 109.5 . . ?
C31 C37 H37B 109.5 . . ?
C31 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 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
Sb1 O1 B1 C13 56.37(12) . . . . ?
Sb1 O1 B1 C19 -66.93(13) . . . . ?
Sb1 O1 B1 C25 177.35(8) . . . . ?
Sb1 C1 C2 C3 176.43(13) . . . . ?
Sb1 C1 C6 C5 -177.92(12) . . . . ?
Sb1 C7 C8 C9 -179.95(12) . . . . ?
Sb1 C7 C12 C11 179.47(13) . . . . ?
F1 C14 C15 F2 1.9(2) . . . . ?
F1 C14 C15 C16 -177.28(13) . . . . ?
F2 C15 C16 F3 -0.8(2) . . . . ?
F2 C15 C16 C17 -179.71(14) . . . . ?
F3 C16 C17 F4 0.1(2) . . . . ?
F3 C16 C17 C18 -179.30(14) . . . . ?
F4 C17 C18 F5 -0.8(2) . . . . ?
F4 C17 C18 C13 -179.22(14) . . . . ?
F6 C20 C21 F7 -0.9(2) . . . . ?
F6 C20 C21 C22 179.25(13) . . . . ?
F7 C21 C22 F8 1.5(2) . . . . ?
F7 C21 C22 C23 -179.31(14) . . . . ?
F8 C22 C23 F9 -0.4(2) . . . . ?
F8 C22 C23 C24 179.82(14) . . . . ?
F9 C23 C24 F10 -1.0(2) . . . . ?
F9 C23 C24 C19 178.59(15) . . . . ?
F11 C26 C27 F12 -2.3(2) . . . . ?
F11 C26 C27 C28 179.00(13) . . . . ?
F12 C27 C28 F13 1.4(2) . . . . ?
F12 C27 C28 C29 -178.34(14) . . . . ?
F13 C28 C29 F14 1.3(2) . . . . ?
F13 C28 C29 C30 -178.82(15) . . . . ?
F14 C29 C30 F15 -1.6(2) . . . . ?
F14 C29 C30 C25 179.08(14) . . . . ?
C1 C2 C3 C4 2.1(3) . . . . ?
C2 C1 C6 C5 1.3(2) . . . . ?
C2 C3 C4 C5 0.1(3) . . . . ?
C3 C4 C5 C6 -1.7(3) . . . . ?
C4 C5 C6 C1 0.9(3) . . . . ?
C6 C1 C2 C3 -2.9(2) . . . . ?
C7 C8 C9 C10 0.1(2) . . . . ?
C8 C7 C12 C11 -1.5(2) . . . . ?
C8 C9 C10 C11 -1.0(3) . . . . ?
C9 C10 C11 C12 0.6(3) . . . . ?
C10 C11 C12 C7 0.7(3) . . . . ?
C12 C7 C8 C9 1.1(2) . . . . ?
C13 C14 C15 F2 -179.20(13) . . . . ?
C13 C14 C15 C16 1.6(2) . . . . ?
C14 C13 C18 F5 -177.59(13) . . . . ?
C14 C13 C18 C17 0.7(2) . . . . ?
C14 C13 B1 O1 71.49(15) . . . . ?
C14 C13 B1 C19 -168.49(12) . . . . ?
C14 C13 B1 C25 -43.81(18) . . . . ?
C14 C15 C16 F3 178.46(14) . . . . ?
C14 C15 C16 C17 -0.5(2) . . . . ?
C15 C16 C17 F4 179.08(15) . . . . ?
C15 C16 C17 C18 -0.4(2) . . . . ?
C16 C17 C18 F5 178.61(14) . . . . ?
C16 C17 C18 C13 0.2(2) . . . . ?
C18 C13 C14 F1 177.18(13) . . . . ?
C18 C13 C14 C15 -1.6(2) . . . . ?
C18 C13 B1 O1 -99.24(15) . . . . ?
C18 C13 B1 C19 20.8(2) . . . . ?
C18 C13 B1 C25 145.47(14) . . . . ?
C19 C20 C21 F7 179.13(13) . . . . ?
C19 C20 C21 C22 -0.7(2) . . . . ?
C20 C19 C24 F10 -178.92(13) . . . . ?
C20 C19 C24 C23 1.5(2) . . . . ?
C20 C19 B1 O1 -18.41(19) . . . . ?
C20 C19 B1 C13 -132.48(14) . . . . ?
C20 C19 B1 C25 98.22(16) . . . . ?
C20 C21 C22 F8 -178.71(13) . . . . ?
C20 C21 C22 C23 0.5(2) . . . . ?
C21 C22 C23 F9 -179.65(15) . . . . ?
C21 C22 C23 C24 0.6(2) . . . . ?
C22 C23 C24 F10 178.68(14) . . . . ?
C22 C23 C24 C19 -1.7(3) . . . . ?
C24 C19 C20 F6 179.81(13) . . . . ?
C24 C19 C20 C21 -0.3(2) . . . . ?
C24 C19 B1 O1 168.03(12) . . . . ?
C24 C19 B1 C13 53.96(18) . . . . ?
C24 C19 B1 C25 -75.34(16) . . . . ?
C25 C26 C27 F12 176.76(14) . . . . ?
C25 C26 C27 C28 -1.9(2) . . . . ?
C26 C25 C30 F15 -179.85(13) . . . . ?
C26 C25 C30 C29 -0.6(2) . . . . ?
C26 C25 B1 O1 39.56(17) . . . . ?
C26 C25 B1 C13 150.81(13) . . . . ?
C26 C25 B1 C19 -79.54(16) . . . . ?
C26 C27 C28 F13 -179.91(14) . . . . ?
C26 C27 C28 C29 0.3(2) . . . . ?
C27 C28 C29 F14 -178.98(15) . . . . ?
C27 C28 C29 C30 0.9(2) . . . . ?
C28 C29 C30 F15 178.50(14) . . . . ?
C28 C29 C30 C25 -0.8(2) . . . . ?
C30 C25 C26 F11 -178.99(13) . . . . ?
C30 C25 C26 C27 2.0(2) . . . . ?
C30 C25 B1 O1 -144.32(13) . . . . ?
C30 C25 B1 C13 -33.07(19) . . . . ?
C30 C25 B1 C19 96.58(16) . . . . ?
B1 C13 C14 F1 5.4(2) . . . . ?
B1 C13 C14 C15 -173.45(14) . . . . ?
B1 C13 C18 F5 -6.4(2) . . . . ?
B1 C13 C18 C17 171.95(14) . . . . ?
B1 C19 C20 F6 5.8(2) . . . . ?
B1 C19 C20 C21 -174.23(14) . . . . ?
B1 C19 C24 F10 -4.6(2) . . . . ?
B1 C19 C24 C23 175.78(14) . . . . ?
B1 C25 C26 F11 -2.5(2) . . . . ?
B1 C25 C26 C27 178.48(14) . . . . ?
B1 C25 C30 F15 3.8(2) . . . . ?
B1 C25 C30 C29 -176.96(14) . . . . ?
C31 C32 C33 C34 4.6(19) . . . . ?
C32 C31 C36 C35 7(3) . . . . ?
C32 C33 C34 C35 -2.9(17) . . . . ?
C33 C34 C35 C36 2.9(16) . . . . ?
C34 C35 C36 C31 -5.0(19) . . . . ?
C36 C31 C32 C33 -6(2) . . . . ?
C37 C31 C32 C33 177.9(12) . . . . ?
C37 C31 C36 C35 -177.7(12) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_jp004_a
_database_code_depnum_ccdc_archive 'CCDC 2490745'
loop_
_audit_author_name
_audit_author_address
'Gyeongjin Park'
;University of Texas at Arlington
United States of America
;
_audit_update_record             
;
2025-11-25 deposited with the CCDC.	2025-12-08 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT910_jp004_a             
;
PROBLEM: Missing FCF Reflection(s) Below Theta(Min)[Deg]= 2.38 Note 
RESPONSE: Several very low-angle reflections (e.g. 100, 010, 110, 001, 002) lie in the 
beamstop/detector shadow and were not reliably measurable. They are therefore 
absent from the reflection file. This does not affect the refinement, which 
is based on an otherwise complete dataset.
;
# end Validation Reply Form

_audit_creation_date             2025-11-13
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C39 H20 B F15 O Sb'
_chemical_formula_sum            'C39 H20 B F15 O Sb'
_chemical_formula_weight         922.11
_chemical_melting_point          ?
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'
Sb Sb -0.5866 1.5461 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   13.4947(7)
_cell_length_b                   15.3391(8)
_cell_length_c                   19.1866(9)
_cell_angle_alpha                76.2970(10)
_cell_angle_beta                 81.3760(10)
_cell_angle_gamma                68.2070(10)
_cell_volume                     3574.3(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9330
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.60
_cell_measurement_theta_min      2.54
_shelx_estimated_absorpt_T_max   0.917
_shelx_estimated_absorpt_T_min   0.843
_exptl_absorpt_coefficient_mu    0.883
_exptl_absorpt_correction_T_max  0.377540
_exptl_absorpt_correction_T_min  0.324476
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'TWINABS-2012/1 (Bruker,2012) was used for absorption correction'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.714
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1812
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_av_unetI/netI     0.0202
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            15233
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.838
_diffrn_reflns_theta_min         2.380
_diffrn_ambient_temperature      100.00
_diffrn_detector                 'charge-coupled device (CCD) area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'PHOTON II 7 CPAD'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 Quest with PHOTON II'
_diffrn_measurement_method       '0.3° ω and φ scans'
_diffrn_radiation_collimation    '0.6 mm double-pinhole'
_diffrn_radiation_detector       'PHOTON II 7 CPAD'
_diffrn_radiation_monochromator  'curved graphite'
_diffrn_radiation_probe          X-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_xray_symbol    K-L~3~
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_type              'KFF MO-2KC-90'
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                13188
_reflns_number_total             15233
_reflns_special_details          
;
 _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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       'APEX3 Ver. 2016.5-0 (Bruker-AXS, 2016)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         1.704
_refine_diff_density_min         -2.626
_refine_diff_density_rms         0.159
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.109
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1034
_refine_ls_number_reflns         15233
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0773
_refine_ls_R_factor_gt           0.0618
_refine_ls_restrained_S_all      1.109
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0399P)²+36.2673P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1426
_refine_ls_wR_factor_ref         0.1534
_refine_special_details          
;
 Refined as a 2-component twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.8967(15)
 0.1033(15)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3.a Aromatic/amide H refined with riding coordinates:
 C22(H22), C24(H24), C25(H25), C28(H28), C29(H29), C31(H31), C32(H32),
 C35(H35), C36(H36), C38(H38), C39(H39), C42(H42), C43(H43), C45(H45), C69(H69),
  C70(H70), C72(H72), C73(H73), C76(H76), C77(H77), C79(H79), C80(H80)
3.b Idealised Me refined as rotating group:
 C26(H26A,H26B,H26C), C33(H33A,H33B,H33C), C40(H40A,H40B,H40C), C47(H47A,H47B,
 H47C), C74(H74A,H74B,H74C), C81(H81A,H81B,H81C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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
Sb1 Sb 0.35414(3) 0.26238(3) 0.56336(2) 0.01635(9) Uani 1 1 d . . . . .
F1 F 0.1881(3) 0.4290(3) 0.27266(17) 0.0263(7) Uani 1 1 d . . . . .
F2 F 0.0647(3) 0.3863(3) 0.19855(18) 0.0324(8) Uani 1 1 d . . . . .
F3 F -0.0111(3) 0.2423(3) 0.2565(2) 0.0315(8) Uani 1 1 d . . . . .
F4 F 0.0272(3) 0.1490(3) 0.3950(2) 0.0328(8) Uani 1 1 d . . . . .
F5 F 0.1494(3) 0.1874(2) 0.46950(18) 0.0249(7) Uani 1 1 d . . . . .
F6 F 0.3928(2) 0.4450(2) 0.43300(18) 0.0224(7) Uani 1 1 d . . . . .
F7 F 0.3267(3) 0.6249(3) 0.4489(2) 0.0318(8) Uani 1 1 d . . . . .
F8 F 0.1135(3) 0.7337(3) 0.4518(2) 0.0348(9) Uani 1 1 d . . . . .
F9 F -0.0299(3) 0.6548(2) 0.4330(2) 0.0300(8) Uani 1 1 d . . . . .
F10 F 0.0338(3) 0.4773(2) 0.41360(19) 0.0239(7) Uani 1 1 d . . . . .
F11 F 0.3964(3) 0.1380(2) 0.43016(17) 0.0212(7) Uani 1 1 d . . . . .
F12 F 0.5851(3) 0.0620(2) 0.3634(2) 0.0321(8) Uani 1 1 d . . . . .
F13 F 0.6749(3) 0.1766(3) 0.2635(2) 0.0359(9) Uani 1 1 d . . . . .
F14 F 0.5675(3) 0.3684(3) 0.23198(18) 0.0272(8) Uani 1 1 d . . . . .
F15 F 0.3774(3) 0.4464(2) 0.29620(17) 0.0215(7) Uani 1 1 d . . . . .
O1 O 0.2613(3) 0.2865(3) 0.4912(2) 0.0170(7) Uani 1 1 d . . . . .
C1 C 0.1773(4) 0.3108(4) 0.3748(3) 0.0169(10) Uani 1 1 d . . . . .
C2 C 0.1515(4) 0.3578(4) 0.3050(3) 0.0203(11) Uani 1 1 d . . . . .
C3 C 0.0882(5) 0.3376(5) 0.2655(3) 0.0244(12) Uani 1 1 d . . . . .
C4 C 0.0472(4) 0.2666(4) 0.2949(3) 0.0226(12) Uani 1 1 d . . . . .
C5 C 0.0685(5) 0.2175(4) 0.3644(3) 0.0221(11) Uani 1 1 d . . . . .
C6 C 0.1323(4) 0.2401(4) 0.4022(3) 0.0184(11) Uani 1 1 d . . . . .
C7 C 0.2185(4) 0.4522(4) 0.4172(3) 0.0160(10) Uani 1 1 d . . . . .
C8 C 0.2860(4) 0.4957(4) 0.4285(3) 0.0179(10) Uani 1 1 d . . . . .
C9 C 0.2543(5) 0.5885(4) 0.4388(3) 0.0233(12) Uani 1 1 d . . . . .
C10 C 0.1469(5) 0.6435(4) 0.4407(3) 0.0220(12) Uani 1 1 d . . . . .
C11 C 0.0740(4) 0.6040(4) 0.4318(3) 0.0203(11) Uani 1 1 d . . . . .
C12 C 0.1119(4) 0.5110(4) 0.4203(3) 0.0176(10) Uani 1 1 d . . . . .
C13 C 0.3773(4) 0.2965(4) 0.3697(3) 0.0170(10) Uani 1 1 d . . . . .
C14 C 0.4354(4) 0.1993(4) 0.3816(3) 0.0188(11) Uani 1 1 d . . . . .
C15 C 0.5338(5) 0.1573(4) 0.3475(3) 0.0235(12) Uani 1 1 d . . . . .
C16 C 0.5783(4) 0.2145(5) 0.2971(3) 0.0256(13) Uani 1 1 d . . . . .
C17 C 0.5236(5) 0.3120(4) 0.2807(3) 0.0210(11) Uani 1 1 d . . . . .
C18 C 0.4254(4) 0.3503(4) 0.3166(3) 0.0184(11) Uani 1 1 d . . . . .
C19 C 0.3006(5) 0.1703(4) 0.6456(3) 0.0210(11) Uani 1 1 d . . . . .
C20 C 0.3496(7) 0.1412(5) 0.7106(3) 0.0397(17) Uani 1 1 d . . . . .
C22 C 0.3103(7) 0.0835(6) 0.7673(4) 0.048(2) Uani 1 1 d . . . . .
H22 H 0.341793 0.063534 0.812131 0.058 Uiso 1 1 calc R U . . .
C23 C 0.2282(7) 0.0549(5) 0.7602(4) 0.0395(17) Uani 1 1 d . . . . .
C24 C 0.1824(6) 0.0849(5) 0.6941(4) 0.0355(15) Uani 1 1 d . . . . .
H24 H 0.125705 0.065169 0.688269 0.043 Uiso 1 1 calc R U . . .
C25 C 0.2177(5) 0.1427(4) 0.6367(3) 0.0241(12) Uani 1 1 d . . . . .
H25 H 0.185424 0.163023 0.592165 0.029 Uiso 1 1 calc R U . . .
C26 C 0.1885(9) -0.0070(6) 0.8221(5) 0.061(3) Uani 1 1 d . . . . .
H26A H 0.129362 -0.019694 0.807555 0.091 Uiso 1 1 calc R U . . .
H26B H 0.163396 0.026064 0.862723 0.091 Uiso 1 1 calc R U . . .
H26C H 0.246769 -0.067642 0.836346 0.091 Uiso 1 1 calc R U . . .
C27 C 0.5169(4) 0.1969(4) 0.5355(3) 0.0172(10) Uani 1 1 d . . . . .
C28 C 0.5810(5) 0.2499(4) 0.5036(3) 0.0248(12) Uani 1 1 d . . . . .
H28 H 0.551908 0.317875 0.493842 0.030 Uiso 1 1 calc R U . . .
C29 C 0.6880(5) 0.2026(4) 0.4862(3) 0.0250(12) Uani 1 1 d . . . . .
H29 H 0.732378 0.238867 0.464781 0.030 Uiso 1 1 calc R U . . .
C30 C 0.7317(5) 0.1034(4) 0.4995(3) 0.0263(13) Uani 1 1 d . . . . .
C31 C 0.6663(5) 0.0508(4) 0.5313(4) 0.0283(13) Uani 1 1 d . . . . .
H31 H 0.695165 -0.017130 0.539754 0.034 Uiso 1 1 calc R U . . .
C32 C 0.5594(5) 0.0965(4) 0.5506(3) 0.0241(12) Uani 1 1 d . . . . .
H32 H 0.515633 0.060326 0.573798 0.029 Uiso 1 1 calc R U . . .
C33 C 0.8491(5) 0.0536(5) 0.4787(5) 0.047(2) Uani 1 1 d . . . . .
H33A H 0.863384 0.073651 0.426883 0.070 Uiso 1 1 calc R U . . .
H33B H 0.866208 -0.015923 0.490541 0.070 Uiso 1 1 calc R U . . .
H33C H 0.893489 0.070945 0.505123 0.070 Uiso 1 1 calc R U . . .
C34 C 0.3226(4) 0.3921(4) 0.5966(3) 0.0189(11) Uani 1 1 d . . . . .
C35 C 0.2161(4) 0.4521(4) 0.6003(3) 0.0203(11) Uani 1 1 d . . . . .
H35 H 0.161901 0.435761 0.585979 0.024 Uiso 1 1 calc R U . . .
C36 C 0.1904(4) 0.5363(4) 0.6250(3) 0.0213(11) Uani 1 1 d . . . . .
H36 H 0.117753 0.577356 0.627925 0.026 Uiso 1 1 calc R U . . .
C37 C 0.2690(5) 0.5620(4) 0.6459(3) 0.0231(12) Uani 1 1 d . . . . .
C38 C 0.3751(5) 0.5003(5) 0.6408(4) 0.0311(14) Uani 1 1 d . . . . .
H38 H 0.429808 0.516877 0.654044 0.037 Uiso 1 1 calc R U . . .
C39 C 0.4023(5) 0.4157(5) 0.6169(4) 0.0285(13) Uani 1 1 d . . . . .
H39 H 0.474738 0.374130 0.614373 0.034 Uiso 1 1 calc R U . . .
C40 C 0.2398(5) 0.6517(5) 0.6753(4) 0.0303(14) Uani 1 1 d . . . . .
H40A H 0.300497 0.674374 0.666113 0.045 Uiso 1 1 calc R U . . .
H40B H 0.222155 0.637977 0.727239 0.045 Uiso 1 1 calc R U . . .
H40C H 0.177856 0.701295 0.651740 0.045 Uiso 1 1 calc R U . . .
B1 B 0.2586(5) 0.3367(4) 0.4149(3) 0.0162(11) Uani 1 1 d . . . . .
Sb2 Sb 0.29235(3) 0.34009(3) -0.10241(2) 0.01763(10) Uani 1 1 d . . . . .
F16 F 0.1620(3) 0.1725(3) 0.06346(18) 0.0282(8) Uani 1 1 d . . . . .
F17 F 0.0940(3) 0.0740(3) 0.1805(2) 0.0345(9) Uani 1 1 d . . . . .
F18 F 0.1897(3) 0.0273(3) 0.3064(2) 0.0354(9) Uani 1 1 d . . . . .
F19 F 0.3617(4) 0.0779(3) 0.31006(19) 0.0377(9) Uani 1 1 d . . . . .
F20 F 0.4345(3) 0.1755(3) 0.19188(19) 0.0301(8) Uani 1 1 d . . . . .
F21 F 0.4916(3) 0.3307(2) 0.10849(18) 0.0223(7) Uani 1 1 d . . . . .
F22 F 0.4218(3) 0.5062(3) 0.1365(2) 0.0282(8) Uani 1 1 d . . . . .
F23 F 0.2121(3) 0.6183(3) 0.1281(2) 0.0333(8) Uani 1 1 d . . . . .
F24 F 0.0725(3) 0.5535(2) 0.0857(2) 0.0277(8) Uani 1 1 d . . . . .
F25 F 0.1406(3) 0.3815(2) 0.05209(18) 0.0226(7) Uani 1 1 d . . . . .
F26 F 0.4790(3) 0.0298(2) 0.0875(2) 0.0290(8) Uani 1 1 d . . . . .
F27 F 0.6778(3) -0.0566(3) 0.0419(2) 0.0371(9) Uani 1 1 d . . . . .
F28 F 0.7972(3) 0.0450(3) -0.0401(2) 0.0422(10) Uani 1 1 d . . . . .
F29 F 0.7076(3) 0.2396(3) -0.0751(2) 0.0347(9) Uani 1 1 d . . . . .
F30 F 0.5068(3) 0.3297(2) -0.03069(18) 0.0243(7) Uani 1 1 d . . . . .
O2 O 0.3011(3) 0.2526(3) -0.0140(2) 0.0186(8) Uani 1 1 d . . . . .
C41 C 0.2445(5) 0.4848(4) -0.0958(3) 0.0195(11) Uani 1 1 d . . . . .
C42 C 0.3164(5) 0.5259(4) -0.0872(3) 0.0215(11) Uani 1 1 d . . . . .
H42 H 0.390877 0.489781 -0.087401 0.026 Uiso 1 1 calc R U . . .
C43 C 0.2788(5) 0.6204(4) -0.0782(3) 0.0252(12) Uani 1 1 d . . . . .
H43 H 0.327727 0.648881 -0.072046 0.030 Uiso 1 1 calc R U . . .
C44 C 0.1694(5) 0.6738(4) -0.0781(3) 0.0272(13) Uani 1 1 d . . . . .
C45 C 0.0994(5) 0.6318(4) -0.0888(3) 0.0251(12) Uani 1 1 d . . . . .
H45 H 0.025255 0.668761 -0.090378 0.030 Uiso 1 1 calc R U . . .
C46 C 0.1343(5) 0.5372(4) -0.0972(3) 0.0229(12) Uani 1 1 d . . . . .
C47 C 0.1288(6) 0.7748(5) -0.0651(4) 0.0386(16) Uani 1 1 d . . . . .
H47A H 0.182757 0.804618 -0.084317 0.058 Uiso 1 1 calc R U . . .
H47B H 0.114877 0.773649 -0.013357 0.058 Uiso 1 1 calc R U . . .
H47C H 0.062527 0.811870 -0.089277 0.058 Uiso 1 1 calc R U . . .
C49 C 0.3036(4) 0.1791(4) 0.1206(3) 0.0184(11) Uani 1 1 d . . . . .
C50 C 0.2164(5) 0.1517(4) 0.1224(3) 0.0208(11) Uani 1 1 d . . . . .
C51 C 0.1786(5) 0.0997(4) 0.1831(3) 0.0247(12) Uani 1 1 d . . . . .
C52 C 0.2271(5) 0.0751(4) 0.2467(3) 0.0257(13) Uani 1 1 d . . . . .
C53 C 0.3127(5) 0.1021(4) 0.2485(3) 0.0239(12) Uani 1 1 d . . . . .
C54 C 0.3485(5) 0.1522(4) 0.1867(3) 0.0237(12) Uani 1 1 d . . . . .
C55 C 0.3215(4) 0.3476(4) 0.0750(3) 0.0164(10) Uani 1 1 d . . . . .
C56 C 0.3869(4) 0.3838(4) 0.0996(3) 0.0185(11) Uani 1 1 d . . . . .
C57 C 0.3524(4) 0.4739(4) 0.1162(3) 0.0195(11) Uani 1 1 d . . . . .
C58 C 0.2464(5) 0.5319(4) 0.1111(3) 0.0226(12) Uani 1 1 d . . . . .
C59 C 0.1767(5) 0.4984(4) 0.0895(3) 0.0220(11) Uani 1 1 d . . . . .
C60 C 0.2145(4) 0.4085(4) 0.0730(3) 0.0182(11) Uani 1 1 d . . . . .
C62 C 0.4826(4) 0.1859(4) 0.0339(3) 0.0183(11) Uani 1 1 d . . . . .
C63 C 0.5317(4) 0.0876(4) 0.0489(3) 0.0197(11) Uani 1 1 d . . . . .
C64 C 0.6348(5) 0.0383(5) 0.0251(3) 0.0285(13) Uani 1 1 d . . . . .
C65 C 0.6962(5) 0.0900(4) -0.0163(4) 0.0273(13) Uani 1 1 d . . . . .
C66 C 0.6518(5) 0.1888(5) -0.0330(3) 0.0250(12) Uani 1 1 d . . . . .
C67 C 0.5467(5) 0.2332(4) -0.0082(3) 0.0191(11) Uani 1 1 d . . . . .
C68 C 0.1745(5) 0.3172(4) -0.1473(3) 0.0210(11) Uani 1 1 d . . . . .
C69 C 0.1260(5) 0.2545(4) -0.1084(3) 0.0246(12) Uani 1 1 d . . . . .
H69 H 0.145138 0.221896 -0.061028 0.030 Uiso 1 1 calc R U . . .
C70 C 0.0484(5) 0.2395(5) -0.1396(3) 0.0279(13) Uani 1 1 d . . . . .
H70 H 0.015384 0.195576 -0.113301 0.033 Uiso 1 1 calc R U . . .
C71 C 0.0184(5) 0.2877(5) -0.2086(3) 0.0299(14) Uani 1 1 d . . . . .
C72 C 0.0683(6) 0.3506(6) -0.2462(4) 0.0386(17) Uani 1 1 d . . . . .
H72 H 0.048604 0.384236 -0.293308 0.046 Uiso 1 1 calc R U . . .
C73 C 0.1472(6) 0.3654(5) -0.2161(4) 0.0346(15) Uani 1 1 d . . . . .
H73 H 0.181678 0.408071 -0.242641 0.042 Uiso 1 1 calc R U . . .
C74 C -0.0656(6) 0.2714(6) -0.2423(4) 0.0418(18) Uani 1 1 d . . . . .
H74A H -0.116617 0.333192 -0.263987 0.063 Uiso 1 1 calc R U . . .
H74B H -0.103502 0.236795 -0.205338 0.063 Uiso 1 1 calc R U . . .
H74C H -0.031311 0.233445 -0.279559 0.063 Uiso 1 1 calc R U . . .
C75 C 0.4379(5) 0.2953(4) -0.1635(3) 0.0212(11) Uani 1 1 d . . . . .
C76 C 0.4863(5) 0.3595(4) -0.2019(3) 0.0263(13) Uani 1 1 d . . . . .
H76 H 0.454116 0.425746 -0.200545 0.032 Uiso 1 1 calc R U . . .
C77 C 0.5823(5) 0.3261(4) -0.2425(3) 0.0285(13) Uani 1 1 d . . . . .
H77 H 0.615860 0.370011 -0.268107 0.034 Uiso 1 1 calc R U . . .
C78 C 0.6297(5) 0.2301(4) -0.2463(3) 0.0247(12) Uani 1 1 d . . . . .
C79 C 0.5816(5) 0.1663(4) -0.2061(3) 0.0273(13) Uani 1 1 d . . . . .
H79 H 0.614645 0.100039 -0.206993 0.033 Uiso 1 1 calc R U . . .
C80 C 0.4860(5) 0.1974(4) -0.1645(3) 0.0243(12) Uani 1 1 d . . . . .
H80 H 0.454049 0.153093 -0.137360 0.029 Uiso 1 1 calc R U . . .
C81 C 0.7317(5) 0.1952(5) -0.2921(4) 0.0369(16) Uani 1 1 d . . . . .
H81A H 0.716737 0.176044 -0.333493 0.055 Uiso 1 1 calc R U . . .
H81B H 0.783579 0.140068 -0.263560 0.055 Uiso 1 1 calc R U . . .
H81C H 0.761182 0.246645 -0.309008 0.055 Uiso 1 1 calc R U . . .
B48 B 0.3534(5) 0.2425(4) 0.0525(3) 0.0172(12) 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
Sb1 O1 1.887(4) . ?
Sb1 C19 2.090(6) . ?
Sb1 C27 2.093(5) . ?
Sb1 C34 2.106(5) . ?
F1 C2 1.345(7) . ?
F2 C3 1.341(7) . ?
F3 C4 1.349(6) . ?
F4 C5 1.343(7) . ?
F5 C6 1.352(6) . ?
F6 C8 1.365(6) . ?
F7 C9 1.349(7) . ?
F8 C10 1.346(6) . ?
F9 C11 1.326(6) . ?
F10 C12 1.366(6) . ?
F11 C14 1.355(6) . ?
F12 C15 1.345(7) . ?
F13 C16 1.347(6) . ?
F14 C17 1.343(6) . ?
F15 C18 1.356(6) . ?
O1 B1 1.483(7) . ?
C1 C2 1.390(8) . ?
C1 C6 1.394(8) . ?
C1 B1 1.635(8) . ?
C2 C3 1.378(8) . ?
C3 C4 1.370(9) . ?
C4 C5 1.381(9) . ?
C5 C6 1.384(8) . ?
C7 C8 1.378(8) . ?
C7 C12 1.386(7) . ?
C7 B1 1.660(8) . ?
C8 C9 1.380(8) . ?
C9 C10 1.379(8) . ?
C10 C11 1.380(8) . ?
C11 C12 1.386(7) . ?
C13 C14 1.383(8) . ?
C13 C18 1.394(8) . ?
C13 B1 1.673(8) . ?
C14 C15 1.383(8) . ?
C15 C16 1.371(9) . ?
C16 C17 1.382(9) . ?
C17 C18 1.384(8) . ?
C19 C20 1.398(9) . ?
C19 C25 1.379(8) . ?
C20 C22 1.402(10) . ?
C22 H22 0.9500 . ?
C22 C23 1.369(12) . ?
C23 C24 1.396(11) . ?
C23 C26 1.500(10) . ?
C24 H24 0.9500 . ?
C24 C25 1.385(9) . ?
C25 H25 0.9500 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 C28 1.383(8) . ?
C27 C32 1.402(8) . ?
C28 H28 0.9500 . ?
C28 C29 1.384(8) . ?
C29 H29 0.9500 . ?
C29 C30 1.387(9) . ?
C30 C31 1.391(9) . ?
C30 C33 1.521(9) . ?
C31 H31 0.9500 . ?
C31 C32 1.386(8) . ?
C32 H32 0.9500 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 C35 1.391(8) . ?
C34 C39 1.386(8) . ?
C35 H35 0.9500 . ?
C35 C36 1.386(8) . ?
C36 H36 0.9500 . ?
C36 C37 1.398(8) . ?
C37 C38 1.396(8) . ?
C37 C40 1.506(8) . ?
C38 H38 0.9500 . ?
C38 C39 1.381(9) . ?
C39 H39 0.9500 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
Sb2 O2 1.885(4) . ?
Sb2 C41 2.099(5) . ?
Sb2 C68 2.089(6) . ?
Sb2 C75 2.096(6) . ?
F16 C50 1.351(6) . ?
F17 C51 1.350(7) . ?
F18 C52 1.344(7) . ?
F19 C53 1.347(7) . ?
F20 C54 1.358(7) . ?
F21 C56 1.357(6) . ?
F22 C57 1.349(6) . ?
F23 C58 1.336(7) . ?
F24 C59 1.348(7) . ?
F25 C60 1.352(6) . ?
F26 C63 1.356(7) . ?
F27 C64 1.329(7) . ?
F28 C65 1.343(7) . ?
F29 C66 1.334(7) . ?
F30 C67 1.357(6) . ?
O2 B48 1.498(7) . ?
C41 C42 1.385(8) . ?
C41 C46 1.405(8) . ?
C42 H42 0.9500 . ?
C42 C43 1.392(8) . ?
C43 H43 0.9500 . ?
C43 C44 1.396(9) . ?
C44 C45 1.387(9) . ?
C44 C47 1.509(9) . ?
C45 H45 0.9500 . ?
C45 C46 1.390(9) . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C49 C50 1.382(8) . ?
C49 C54 1.394(8) . ?
C49 B48 1.651(8) . ?
C50 C51 1.393(8) . ?
C51 C52 1.378(9) . ?
C52 C53 1.371(9) . ?
C53 C54 1.379(8) . ?
C55 C56 1.387(7) . ?
C55 C60 1.400(8) . ?
C55 B48 1.652(8) . ?
C56 C57 1.382(8) . ?
C57 C58 1.380(8) . ?
C58 C59 1.376(8) . ?
C59 C60 1.379(8) . ?
C62 C63 1.380(8) . ?
C62 C67 1.381(8) . ?
C62 B48 1.660(8) . ?
C63 C64 1.381(8) . ?
C64 C65 1.393(9) . ?
C65 C66 1.383(9) . ?
C66 C67 1.392(8) . ?
C68 C69 1.375(9) . ?
C68 C73 1.381(8) . ?
C69 H69 0.9500 . ?
C69 C70 1.392(8) . ?
C70 H70 0.9500 . ?
C70 C71 1.393(9) . ?
C71 C72 1.383(10) . ?
C71 C74 1.508(9) . ?
C72 H72 0.9500 . ?
C72 C73 1.393(9) . ?
C73 H73 0.9500 . ?
C74 H74A 0.9800 . ?
C74 H74B 0.9800 . ?
C74 H74C 0.9800 . ?
C75 C76 1.389(8) . ?
C75 C80 1.401(8) . ?
C76 H76 0.9500 . ?
C76 C77 1.393(9) . ?
C77 H77 0.9500 . ?
C77 C78 1.386(9) . ?
C78 C79 1.392(9) . ?
C78 C81 1.505(8) . ?
C79 H79 0.9500 . ?
C79 C80 1.394(8) . ?
C80 H80 0.9500 . ?
C81 H81A 0.9800 . ?
C81 H81B 0.9800 . ?
C81 H81C 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
O1 Sb1 C19 101.5(2) . . ?
O1 Sb1 C27 115.26(18) . . ?
O1 Sb1 C34 108.00(19) . . ?
C19 Sb1 C27 110.2(2) . . ?
C19 Sb1 C34 109.2(2) . . ?
C27 Sb1 C34 112.1(2) . . ?
B1 O1 Sb1 132.7(3) . . ?
C2 C1 C6 113.3(5) . . ?
C2 C1 B1 120.1(5) . . ?
C6 C1 B1 126.5(5) . . ?
F1 C2 C1 119.4(5) . . ?
F1 C2 C3 116.2(5) . . ?
C3 C2 C1 124.4(5) . . ?
F2 C3 C2 121.8(5) . . ?
F2 C3 C4 118.5(5) . . ?
C4 C3 C2 119.7(5) . . ?
F3 C4 C3 121.1(5) . . ?
F3 C4 C5 119.8(5) . . ?
C3 C4 C5 119.1(5) . . ?
F4 C5 C4 120.2(5) . . ?
F4 C5 C6 120.5(5) . . ?
C4 C5 C6 119.3(5) . . ?
F5 C6 C1 121.1(5) . . ?
F5 C6 C5 114.8(5) . . ?
C5 C6 C1 124.1(5) . . ?
C8 C7 C12 112.5(5) . . ?
C8 C7 B1 123.1(5) . . ?
C12 C7 B1 123.6(5) . . ?
F6 C8 C7 120.0(5) . . ?
F6 C8 C9 114.9(5) . . ?
C7 C8 C9 125.1(5) . . ?
F7 C9 C8 120.7(5) . . ?
F7 C9 C10 119.8(5) . . ?
C10 C9 C8 119.4(5) . . ?
F8 C10 C9 120.8(5) . . ?
F8 C10 C11 120.4(5) . . ?
C9 C10 C11 118.9(5) . . ?
F9 C11 C10 120.6(5) . . ?
F9 C11 C12 120.9(5) . . ?
C10 C11 C12 118.5(5) . . ?
F10 C12 C7 120.1(5) . . ?
F10 C12 C11 114.4(5) . . ?
C11 C12 C7 125.5(5) . . ?
C14 C13 C18 113.4(5) . . ?
C14 C13 B1 119.5(5) . . ?
C18 C13 B1 127.1(5) . . ?
F11 C14 C13 119.7(5) . . ?
F11 C14 C15 115.3(5) . . ?
C15 C14 C13 125.0(5) . . ?
F12 C15 C14 120.7(5) . . ?
F12 C15 C16 120.6(5) . . ?
C16 C15 C14 118.8(5) . . ?
F13 C16 C15 120.7(6) . . ?
F13 C16 C17 119.6(6) . . ?
C15 C16 C17 119.7(5) . . ?
F14 C17 C16 119.8(5) . . ?
F14 C17 C18 121.1(5) . . ?
C16 C17 C18 119.1(5) . . ?
F15 C18 C13 121.2(5) . . ?
F15 C18 C17 114.7(5) . . ?
C17 C18 C13 124.1(5) . . ?
C20 C19 Sb1 117.1(5) . . ?
C25 C19 Sb1 121.1(4) . . ?
C25 C19 C20 121.7(6) . . ?
C19 C20 C22 117.5(7) . . ?
C20 C22 H22 118.9 . . ?
C23 C22 C20 122.2(7) . . ?
C23 C22 H22 118.9 . . ?
C22 C23 C24 118.4(6) . . ?
C22 C23 C26 120.6(8) . . ?
C24 C23 C26 121.0(8) . . ?
C23 C24 H24 119.2 . . ?
C25 C24 C23 121.5(7) . . ?
C25 C24 H24 119.2 . . ?
C19 C25 C24 118.7(6) . . ?
C19 C25 H25 120.6 . . ?
C24 C25 H25 120.6 . . ?
C23 C26 H26A 109.5 . . ?
C23 C26 H26B 109.5 . . ?
C23 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C28 C27 Sb1 121.7(4) . . ?
C28 C27 C32 120.7(5) . . ?
C32 C27 Sb1 117.6(4) . . ?
C27 C28 H28 120.4 . . ?
C27 C28 C29 119.2(5) . . ?
C29 C28 H28 120.4 . . ?
C28 C29 H29 119.4 . . ?
C28 C29 C30 121.3(6) . . ?
C30 C29 H29 119.4 . . ?
C29 C30 C31 119.0(5) . . ?
C29 C30 C33 120.1(6) . . ?
C31 C30 C33 120.9(6) . . ?
C30 C31 H31 119.6 . . ?
C32 C31 C30 120.7(6) . . ?
C32 C31 H31 119.6 . . ?
C27 C32 H32 120.5 . . ?
C31 C32 C27 119.0(5) . . ?
C31 C32 H32 120.5 . . ?
C30 C33 H33A 109.5 . . ?
C30 C33 H33B 109.5 . . ?
C30 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C35 C34 Sb1 116.6(4) . . ?
C39 C34 Sb1 122.4(4) . . ?
C39 C34 C35 121.0(5) . . ?
C34 C35 H35 120.5 . . ?
C36 C35 C34 118.9(5) . . ?
C36 C35 H35 120.5 . . ?
C35 C36 H36 119.3 . . ?
C35 C36 C37 121.4(5) . . ?
C37 C36 H36 119.3 . . ?
C36 C37 C40 121.0(5) . . ?
C38 C37 C36 117.9(5) . . ?
C38 C37 C40 121.0(5) . . ?
C37 C38 H38 119.2 . . ?
C39 C38 C37 121.6(6) . . ?
C39 C38 H38 119.2 . . ?
C34 C39 H39 120.4 . . ?
C38 C39 C34 119.2(5) . . ?
C38 C39 H39 120.4 . . ?
C37 C40 H40A 109.5 . . ?
C37 C40 H40B 109.5 . . ?
C37 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
O1 B1 C1 109.1(4) . . ?
O1 B1 C7 105.4(4) . . ?
O1 B1 C13 111.5(4) . . ?
C1 B1 C7 113.0(4) . . ?
C1 B1 C13 104.4(4) . . ?
C7 B1 C13 113.6(4) . . ?
O2 Sb2 C41 115.94(19) . . ?
O2 Sb2 C68 100.1(2) . . ?
O2 Sb2 C75 108.68(19) . . ?
C68 Sb2 C41 110.0(2) . . ?
C68 Sb2 C75 109.5(2) . . ?
C75 Sb2 C41 111.9(2) . . ?
B48 O2 Sb2 130.4(3) . . ?
C42 C41 Sb2 122.2(4) . . ?
C42 C41 C46 121.4(5) . . ?
C46 C41 Sb2 116.3(4) . . ?
C41 C42 H42 120.3 . . ?
C41 C42 C43 119.5(5) . . ?
C43 C42 H42 120.3 . . ?
C42 C43 H43 119.8 . . ?
C42 C43 C44 120.4(6) . . ?
C44 C43 H43 119.8 . . ?
C43 C44 C47 120.0(6) . . ?
C45 C44 C43 119.0(6) . . ?
C45 C44 C47 120.9(6) . . ?
C44 C45 H45 119.0 . . ?
C44 C45 C46 122.0(5) . . ?
C46 C45 H45 119.0 . . ?
C45 C46 C41 117.8(5) . . ?
C44 C47 H47A 109.5 . . ?
C44 C47 H47B 109.5 . . ?
C44 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C50 C49 C54 113.2(5) . . ?
C50 C49 B48 127.9(5) . . ?
C54 C49 B48 118.7(5) . . ?
F16 C50 C49 121.6(5) . . ?
F16 C50 C51 114.5(5) . . ?
C49 C50 C51 123.9(5) . . ?
F17 C51 C50 120.6(5) . . ?
F17 C51 C52 119.6(5) . . ?
C52 C51 C50 119.7(6) . . ?
F18 C52 C51 120.5(6) . . ?
F18 C52 C53 120.6(6) . . ?
C53 C52 C51 118.9(5) . . ?
F19 C53 C52 119.6(5) . . ?
F19 C53 C54 121.0(6) . . ?
C52 C53 C54 119.4(6) . . ?
F20 C54 C49 118.8(5) . . ?
F20 C54 C53 116.4(5) . . ?
C53 C54 C49 124.8(6) . . ?
C56 C55 C60 113.5(5) . . ?
C56 C55 B48 128.4(5) . . ?
C60 C55 B48 118.0(5) . . ?
F21 C56 C55 120.4(5) . . ?
F21 C56 C57 115.7(5) . . ?
C57 C56 C55 123.9(5) . . ?
F22 C57 C56 120.6(5) . . ?
F22 C57 C58 119.5(5) . . ?
C58 C57 C56 119.9(5) . . ?
F23 C58 C57 120.3(5) . . ?
F23 C58 C59 120.8(5) . . ?
C59 C58 C57 118.9(5) . . ?
F24 C59 C58 119.6(5) . . ?
F24 C59 C60 121.0(5) . . ?
C58 C59 C60 119.4(5) . . ?
F25 C60 C55 120.2(5) . . ?
F25 C60 C59 115.5(5) . . ?
C59 C60 C55 124.3(5) . . ?
C63 C62 C67 113.6(5) . . ?
C63 C62 B48 124.0(5) . . ?
C67 C62 B48 121.7(5) . . ?
F26 C63 C62 121.5(5) . . ?
F26 C63 C64 113.6(5) . . ?
C62 C63 C64 124.9(6) . . ?
F27 C64 C63 122.0(6) . . ?
F27 C64 C65 119.2(6) . . ?
C63 C64 C65 118.8(6) . . ?
F28 C65 C64 120.8(6) . . ?
F28 C65 C66 120.1(6) . . ?
C66 C65 C64 119.1(5) . . ?
F29 C66 C65 120.2(5) . . ?
F29 C66 C67 121.1(5) . . ?
C65 C66 C67 118.7(5) . . ?
F30 C67 C62 120.1(5) . . ?
F30 C67 C66 115.1(5) . . ?
C62 C67 C66 124.8(5) . . ?
C69 C68 Sb2 119.8(4) . . ?
C69 C68 C73 121.2(6) . . ?
C73 C68 Sb2 119.0(5) . . ?
C68 C69 H69 120.5 . . ?
C68 C69 C70 118.9(6) . . ?
C70 C69 H69 120.5 . . ?
C69 C70 H70 119.4 . . ?
C69 C70 C71 121.3(6) . . ?
C71 C70 H70 119.4 . . ?
C70 C71 C74 121.2(6) . . ?
C72 C71 C70 118.4(6) . . ?
C72 C71 C74 120.4(6) . . ?
C71 C72 H72 119.5 . . ?
C71 C72 C73 121.0(6) . . ?
C73 C72 H72 119.5 . . ?
C68 C73 C72 119.2(6) . . ?
C68 C73 H73 120.4 . . ?
C72 C73 H73 120.4 . . ?
C71 C74 H74A 109.5 . . ?
C71 C74 H74B 109.5 . . ?
C71 C74 H74C 109.5 . . ?
H74A C74 H74B 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
C76 C75 Sb2 121.8(4) . . ?
C76 C75 C80 120.4(5) . . ?
C80 C75 Sb2 117.8(4) . . ?
C75 C76 H76 120.2 . . ?
C75 C76 C77 119.5(6) . . ?
C77 C76 H76 120.2 . . ?
C76 C77 H77 119.4 . . ?
C78 C77 C76 121.2(6) . . ?
C78 C77 H77 119.4 . . ?
C77 C78 C79 118.5(6) . . ?
C77 C78 C81 120.9(6) . . ?
C79 C78 C81 120.7(6) . . ?
C78 C79 H79 119.2 . . ?
C78 C79 C80 121.6(6) . . ?
C80 C79 H79 119.2 . . ?
C75 C80 H80 120.6 . . ?
C79 C80 C75 118.8(6) . . ?
C79 C80 H80 120.6 . . ?
C78 C81 H81A 109.5 . . ?
C78 C81 H81B 109.5 . . ?
C78 C81 H81C 109.5 . . ?
H81A C81 H81B 109.5 . . ?
H81A C81 H81C 109.5 . . ?
H81B C81 H81C 109.5 . . ?
O2 B48 C49 108.8(4) . . ?
O2 B48 C55 110.8(4) . . ?
O2 B48 C62 104.7(4) . . ?
C49 B48 C55 104.6(4) . . ?
C49 B48 C62 111.7(4) . . ?
C55 B48 C62 116.2(4) . . ?

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
Sb1 O1 B1 C1 165.9(3) . . . . ?
Sb1 O1 B1 C7 -72.6(5) . . . . ?
Sb1 O1 B1 C13 51.1(6) . . . . ?
Sb1 C19 C20 C22 176.7(6) . . . . ?
Sb1 C19 C25 C24 -177.3(4) . . . . ?
Sb1 C27 C28 C29 -179.8(4) . . . . ?
Sb1 C27 C32 C31 178.4(5) . . . . ?
Sb1 C34 C35 C36 177.0(4) . . . . ?
Sb1 C34 C39 C38 -177.5(5) . . . . ?
F1 C2 C3 F2 0.1(8) . . . . ?
F1 C2 C3 C4 -179.5(5) . . . . ?
F2 C3 C4 F3 3.4(9) . . . . ?
F2 C3 C4 C5 -178.4(5) . . . . ?
F3 C4 C5 F4 -3.2(8) . . . . ?
F3 C4 C5 C6 177.2(5) . . . . ?
F4 C5 C6 F5 1.0(8) . . . . ?
F4 C5 C6 C1 -179.3(5) . . . . ?
F6 C8 C9 F7 3.1(8) . . . . ?
F6 C8 C9 C10 -175.2(5) . . . . ?
F7 C9 C10 F8 0.6(9) . . . . ?
F7 C9 C10 C11 -178.5(5) . . . . ?
F8 C10 C11 F9 1.2(9) . . . . ?
F8 C10 C11 C12 179.8(5) . . . . ?
F9 C11 C12 F10 -2.6(8) . . . . ?
F9 C11 C12 C7 179.2(5) . . . . ?
F11 C14 C15 F12 -0.6(8) . . . . ?
F11 C14 C15 C16 179.3(5) . . . . ?
F12 C15 C16 F13 -1.3(9) . . . . ?
F12 C15 C16 C17 179.0(5) . . . . ?
F13 C16 C17 F14 -0.6(9) . . . . ?
F13 C16 C17 C18 -178.7(5) . . . . ?
F14 C17 C18 F15 2.6(8) . . . . ?
F14 C17 C18 C13 -177.4(5) . . . . ?
C1 C2 C3 F2 179.1(5) . . . . ?
C1 C2 C3 C4 -0.5(9) . . . . ?
C2 C1 C6 F5 -180.0(5) . . . . ?
C2 C1 C6 C5 0.4(8) . . . . ?
C2 C1 B1 O1 172.6(5) . . . . ?
C2 C1 B1 C7 55.7(7) . . . . ?
C2 C1 B1 C13 -68.1(6) . . . . ?
C2 C3 C4 F3 -177.0(5) . . . . ?
C2 C3 C4 C5 1.2(9) . . . . ?
C3 C4 C5 F4 178.5(5) . . . . ?
C3 C4 C5 C6 -1.1(9) . . . . ?
C4 C5 C6 F5 -179.3(5) . . . . ?
C4 C5 C6 C1 0.3(9) . . . . ?
C6 C1 C2 F1 178.7(5) . . . . ?
C6 C1 C2 C3 -0.3(8) . . . . ?
C6 C1 B1 O1 -11.0(7) . . . . ?
C6 C1 B1 C7 -127.9(6) . . . . ?
C6 C1 B1 C13 108.3(6) . . . . ?
C7 C8 C9 F7 -179.4(5) . . . . ?
C7 C8 C9 C10 2.3(9) . . . . ?
C8 C7 C12 F10 -176.9(5) . . . . ?
C8 C7 C12 C11 1.2(8) . . . . ?
C8 C7 B1 O1 80.4(6) . . . . ?
C8 C7 B1 C1 -160.6(5) . . . . ?
C8 C7 B1 C13 -41.9(7) . . . . ?
C8 C9 C10 F8 178.9(5) . . . . ?
C8 C9 C10 C11 -0.2(9) . . . . ?
C9 C10 C11 F9 -179.7(5) . . . . ?
C9 C10 C11 C12 -1.1(8) . . . . ?
C10 C11 C12 F10 178.8(5) . . . . ?
C10 C11 C12 C7 0.5(9) . . . . ?
C12 C7 C8 F6 174.7(5) . . . . ?
C12 C7 C8 C9 -2.6(8) . . . . ?
C12 C7 B1 O1 -88.2(6) . . . . ?
C12 C7 B1 C1 30.8(7) . . . . ?
C12 C7 B1 C13 149.4(5) . . . . ?
C13 C14 C15 F12 179.1(5) . . . . ?
C13 C14 C15 C16 -1.0(9) . . . . ?
C14 C13 C18 F15 177.6(5) . . . . ?
C14 C13 C18 C17 -2.4(8) . . . . ?
C14 C13 B1 O1 41.1(7) . . . . ?
C14 C13 B1 C1 -76.5(6) . . . . ?
C14 C13 B1 C7 160.0(5) . . . . ?
C14 C15 C16 F13 178.8(5) . . . . ?
C14 C15 C16 C17 -0.9(9) . . . . ?
C15 C16 C17 F14 179.2(5) . . . . ?
C15 C16 C17 C18 1.0(9) . . . . ?
C16 C17 C18 F15 -179.2(5) . . . . ?
C16 C17 C18 C13 0.8(9) . . . . ?
C18 C13 C14 F11 -177.8(5) . . . . ?
C18 C13 C14 C15 2.5(8) . . . . ?
C18 C13 B1 O1 -142.2(5) . . . . ?
C18 C13 B1 C1 100.1(6) . . . . ?
C18 C13 B1 C7 -23.3(7) . . . . ?
C19 Sb1 O1 B1 -172.2(4) . . . . ?
C19 C20 C22 C23 0.8(12) . . . . ?
C20 C19 C25 C24 0.2(9) . . . . ?
C20 C22 C23 C24 -0.2(12) . . . . ?
C20 C22 C23 C26 179.9(8) . . . . ?
C22 C23 C24 C25 -0.5(11) . . . . ?
C23 C24 C25 C19 0.5(9) . . . . ?
C25 C19 C20 C22 -0.8(10) . . . . ?
C26 C23 C24 C25 179.4(7) . . . . ?
C27 Sb1 O1 B1 -53.1(5) . . . . ?
C27 C28 C29 C30 0.6(9) . . . . ?
C28 C27 C32 C31 -1.9(9) . . . . ?
C28 C29 C30 C31 -0.3(10) . . . . ?
C28 C29 C30 C33 179.0(7) . . . . ?
C29 C30 C31 C32 -1.1(10) . . . . ?
C30 C31 C32 C27 2.2(10) . . . . ?
C32 C27 C28 C29 0.5(9) . . . . ?
C33 C30 C31 C32 179.6(7) . . . . ?
C34 Sb1 O1 B1 73.1(5) . . . . ?
C34 C35 C36 C37 0.4(9) . . . . ?
C35 C34 C39 C38 -0.2(10) . . . . ?
C35 C36 C37 C38 0.2(9) . . . . ?
C35 C36 C37 C40 -177.7(6) . . . . ?
C36 C37 C38 C39 -0.9(10) . . . . ?
C37 C38 C39 C34 0.8(10) . . . . ?
C39 C34 C35 C36 -0.5(9) . . . . ?
C40 C37 C38 C39 177.1(6) . . . . ?
B1 C1 C2 F1 -4.5(8) . . . . ?
B1 C1 C2 C3 176.6(5) . . . . ?
B1 C1 C6 F5 3.4(8) . . . . ?
B1 C1 C6 C5 -176.3(5) . . . . ?
B1 C7 C8 F6 4.9(8) . . . . ?
B1 C7 C8 C9 -172.4(5) . . . . ?
B1 C7 C12 F10 -7.2(8) . . . . ?
B1 C7 C12 C11 170.9(5) . . . . ?
B1 C13 C14 F11 -0.7(7) . . . . ?
B1 C13 C14 C15 179.6(5) . . . . ?
B1 C13 C18 F15 0.8(8) . . . . ?
B1 C13 C18 C17 -179.2(5) . . . . ?
Sb2 O2 B48 C49 161.7(3) . . . . ?
Sb2 O2 B48 C55 47.3(6) . . . . ?
Sb2 O2 B48 C62 -78.7(5) . . . . ?
Sb2 C41 C42 C43 -175.6(4) . . . . ?
Sb2 C41 C46 C45 176.4(4) . . . . ?
Sb2 C68 C69 C70 -179.3(4) . . . . ?
Sb2 C68 C73 C72 -179.8(6) . . . . ?
Sb2 C75 C76 C77 -179.0(5) . . . . ?
Sb2 C75 C80 C79 178.5(5) . . . . ?
F16 C50 C51 F17 0.0(8) . . . . ?
F16 C50 C51 C52 -179.4(5) . . . . ?
F17 C51 C52 F18 -1.3(9) . . . . ?
F17 C51 C52 C53 -179.8(5) . . . . ?
F18 C52 C53 F19 2.1(9) . . . . ?
F18 C52 C53 C54 -179.1(5) . . . . ?
F19 C53 C54 F20 -0.3(8) . . . . ?
F19 C53 C54 C49 179.1(5) . . . . ?
F21 C56 C57 F22 2.9(7) . . . . ?
F21 C56 C57 C58 -177.9(5) . . . . ?
F22 C57 C58 F23 -1.9(8) . . . . ?
F22 C57 C58 C59 179.3(5) . . . . ?
F23 C58 C59 F24 -0.1(8) . . . . ?
F23 C58 C59 C60 -179.3(5) . . . . ?
F24 C59 C60 F25 0.9(8) . . . . ?
F24 C59 C60 C55 179.4(5) . . . . ?
F26 C63 C64 F27 -2.8(8) . . . . ?
F26 C63 C64 C65 178.8(5) . . . . ?
F27 C64 C65 F28 1.0(9) . . . . ?
F27 C64 C65 C66 -179.2(6) . . . . ?
F28 C65 C66 F29 2.5(9) . . . . ?
F28 C65 C66 C67 179.3(5) . . . . ?
F29 C66 C67 F30 0.8(8) . . . . ?
F29 C66 C67 C62 178.3(5) . . . . ?
C41 Sb2 O2 B48 -48.4(5) . . . . ?
C41 C42 C43 C44 -0.2(9) . . . . ?
C42 C41 C46 C45 -0.8(8) . . . . ?
C42 C43 C44 C45 -1.5(9) . . . . ?
C42 C43 C44 C47 177.4(6) . . . . ?
C43 C44 C45 C46 2.1(9) . . . . ?
C44 C45 C46 C41 -1.0(9) . . . . ?
C46 C41 C42 C43 1.4(9) . . . . ?
C47 C44 C45 C46 -176.7(6) . . . . ?
C49 C50 C51 F17 -178.8(5) . . . . ?
C49 C50 C51 C52 1.8(9) . . . . ?
C50 C49 C54 F20 -179.7(5) . . . . ?
C50 C49 C54 C53 1.0(9) . . . . ?
C50 C49 B48 O2 -10.2(8) . . . . ?
C50 C49 B48 C55 108.3(6) . . . . ?
C50 C49 B48 C62 -125.2(6) . . . . ?
C50 C51 C52 F18 178.1(5) . . . . ?
C50 C51 C52 C53 -0.4(9) . . . . ?
C51 C52 C53 F19 -179.4(5) . . . . ?
C51 C52 C53 C54 -0.6(9) . . . . ?
C52 C53 C54 F20 -179.1(5) . . . . ?
C52 C53 C54 C49 0.3(9) . . . . ?
C54 C49 C50 F16 179.3(5) . . . . ?
C54 C49 C50 C51 -2.0(8) . . . . ?
C54 C49 B48 O2 173.5(5) . . . . ?
C54 C49 B48 C55 -68.0(6) . . . . ?
C54 C49 B48 C62 58.5(6) . . . . ?
C55 C56 C57 F22 -176.7(5) . . . . ?
C55 C56 C57 C58 2.5(8) . . . . ?
C56 C55 C60 F25 -178.1(5) . . . . ?
C56 C55 C60 C59 3.6(8) . . . . ?
C56 C55 B48 O2 -138.7(5) . . . . ?
C56 C55 B48 C49 104.2(6) . . . . ?
C56 C55 B48 C62 -19.4(8) . . . . ?
C56 C57 C58 F23 178.8(5) . . . . ?
C56 C57 C58 C59 0.0(8) . . . . ?
C57 C58 C59 F24 178.7(5) . . . . ?
C57 C58 C59 C60 -0.6(8) . . . . ?
C58 C59 C60 F25 -179.8(5) . . . . ?
C58 C59 C60 C55 -1.4(9) . . . . ?
C60 C55 C56 F21 176.3(5) . . . . ?
C60 C55 C56 C57 -4.1(8) . . . . ?
C60 C55 B48 O2 44.5(6) . . . . ?
C60 C55 B48 C49 -72.5(6) . . . . ?
C60 C55 B48 C62 163.8(5) . . . . ?
C62 C63 C64 F27 179.4(5) . . . . ?
C62 C63 C64 C65 1.0(9) . . . . ?
C63 C62 C67 F30 176.1(5) . . . . ?
C63 C62 C67 C66 -1.3(8) . . . . ?
C63 C62 B48 O2 -91.1(6) . . . . ?
C63 C62 B48 C49 26.4(7) . . . . ?
C63 C62 B48 C55 146.3(5) . . . . ?
C63 C64 C65 F28 179.5(6) . . . . ?
C63 C64 C65 C66 -0.8(9) . . . . ?
C64 C65 C66 F29 -177.2(6) . . . . ?
C64 C65 C66 C67 -0.4(9) . . . . ?
C65 C66 C67 F30 -176.0(5) . . . . ?
C65 C66 C67 C62 1.5(9) . . . . ?
C67 C62 C63 F26 -177.6(5) . . . . ?
C67 C62 C63 C64 0.0(8) . . . . ?
C67 C62 B48 O2 78.5(6) . . . . ?
C67 C62 B48 C49 -164.0(5) . . . . ?
C67 C62 B48 C55 -44.1(7) . . . . ?
C68 Sb2 O2 B48 -166.6(4) . . . . ?
C68 C69 C70 C71 -0.9(9) . . . . ?
C69 C68 C73 C72 0.6(10) . . . . ?
C69 C70 C71 C72 0.7(10) . . . . ?
C69 C70 C71 C74 180.0(6) . . . . ?
C70 C71 C72 C73 0.2(11) . . . . ?
C71 C72 C73 C68 -0.9(12) . . . . ?
C73 C68 C69 C70 0.3(9) . . . . ?
C74 C71 C72 C73 -179.1(7) . . . . ?
C75 Sb2 O2 B48 78.7(5) . . . . ?
C75 C76 C77 C78 1.1(10) . . . . ?
C76 C75 C80 C79 -1.5(9) . . . . ?
C76 C77 C78 C79 -2.6(10) . . . . ?
C76 C77 C78 C81 178.2(6) . . . . ?
C77 C78 C79 C80 2.1(9) . . . . ?
C78 C79 C80 C75 -0.1(9) . . . . ?
C80 C75 C76 C77 1.0(9) . . . . ?
C81 C78 C79 C80 -178.7(6) . . . . ?
B48 C49 C50 F16 2.8(9) . . . . ?
B48 C49 C50 C51 -178.5(5) . . . . ?
B48 C49 C54 F20 -2.9(8) . . . . ?
B48 C49 C54 C53 177.8(5) . . . . ?
B48 C55 C56 F21 -0.6(8) . . . . ?
B48 C55 C56 C57 179.0(5) . . . . ?
B48 C55 C60 F25 -0.8(7) . . . . ?
B48 C55 C60 C59 -179.2(5) . . . . ?
B48 C62 C63 F26 -7.3(8) . . . . ?
B48 C62 C63 C64 170.4(5) . . . . ?
B48 C62 C67 F30 5.5(8) . . . . ?
B48 C62 C67 C66 -171.9(5) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.8967(15)
2 0.1033(15)

####################################################################### 
# 
# 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_jp011_a
_database_code_depnum_ccdc_archive 'CCDC 2490746'
loop_
_audit_author_name
_audit_author_address
'GYEONGJIN PARK'
;University of Texas at Arlington
United States of America
;
_audit_update_record             
;
2025-09-23 deposited with the CCDC.	2025-12-08 downloaded from the CCDC.
;
_audit_creation_date             2025-09-23
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C36 H33 B F15 O P'
_chemical_formula_sum            'C36 H33 B F15 O P'
_chemical_formula_weight         808.40
_chemical_absolute_configuration ?
_chemical_melting_point          ?
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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      trigonal
_space_group_IT_number           146
_space_group_name_H-M_alt        'R 3'
_space_group_name_Hall           'R 3'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'

_cell_length_a                   17.232(3)
_cell_length_b                   17.232(3)
_cell_length_c                   9.882(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     2541.2(12)
_cell_formula_units_Z            3
_cell_measurement_reflns_used    3308
_cell_measurement_temperature    100.00
_cell_measurement_theta_max      28.107
_cell_measurement_theta_min      3.421
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.196
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6801
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0562 before and 0.0494 after correction.
The Ratio of minimum to maximum transmission is 0.9140.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.585
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1236
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.06
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0320
_diffrn_reflns_av_unetI/netI     0.0403
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            7807
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.329
_diffrn_reflns_theta_min         3.421
_diffrn_ambient_temperature      100.00
_diffrn_detector                 'charge-coupled device (CCD) area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'PHOTON II 7 CPAD'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 Quest with PHOTON II'
_diffrn_measurement_method       '0.3° ω and φ scans'
_diffrn_radiation_collimation    '0.6 mm double-pinhole'
_diffrn_radiation_detector       'PHOTON II 7 CPAD'
_diffrn_radiation_monochromator  'curved graphite'
_diffrn_radiation_probe          X-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_xray_symbol    K-L~3~
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_type              'KFF MO-2KC-90'
_diffrn_source_voltage           50.0
_reflns_Friedel_coverage         0.977
_reflns_Friedel_fraction_full    0.983
_reflns_Friedel_fraction_max     0.973
_reflns_number_gt                2415
_reflns_number_total             2758
_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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       'APEX3 Ver. 2016.5-0 (Bruker-AXS, 2016)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    .
_refine_diff_density_max         0.723
_refine_diff_density_min         -0.265
_refine_diff_density_rms         0.057
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.0(2)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.084
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     164
_refine_ls_number_reflns         2758
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0534
_refine_ls_R_factor_gt           0.0415
_refine_ls_restrained_S_all      1.084
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0409P)²+4.3768P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0950
_refine_ls_wR_factor_ref         0.1011
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 1.0(2)
 -0.0(2)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
3.a Ternary CH refined with riding coordinates:
 C1(H1)
3.b Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C3(H3A,H3B), C4(H4A,H4B), C5(H5A,H5B), C6(H6A,H6B)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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
P1 P 0.333333 0.666667 0.64918(15) 0.0153(3) Uani 1 3 d S T P . .
F1 F 0.46887(15) 0.62637(15) 0.4220(2) 0.0237(5) Uani 1 1 d . . . . .
F2 F 0.64450(17) 0.72222(18) 0.3830(3) 0.0330(6) Uani 1 1 d . . . . .
F3 F 0.71615(15) 0.87575(17) 0.2323(3) 0.0334(6) Uani 1 1 d . . . . .
F4 F 0.60612(17) 0.92911(15) 0.1216(2) 0.0290(5) Uani 1 1 d . . . . .
F5 F 0.43006(15) 0.83279(15) 0.1537(2) 0.0255(5) Uani 1 1 d . . . . .
O1 O 0.333333 0.666667 0.4945(5) 0.0171(9) Uani 1 3 d S T P . .
C1 C 0.4491(2) 0.7122(2) 0.7029(4) 0.0169(7) Uani 1 1 d . . . . .
H1 H 0.472163 0.678214 0.650542 0.020 Uiso 1 1 calc R U . . .
C2 C 0.4660(3) 0.7008(3) 0.8528(4) 0.0205(8) Uani 1 1 d . . . . .
H2A H 0.445585 0.734046 0.910458 0.025 Uiso 1 1 calc R U . . .
H2B H 0.431216 0.636609 0.877771 0.025 Uiso 1 1 calc R U . . .
C3 C 0.5653(3) 0.7356(3) 0.8775(4) 0.0240(8) Uani 1 1 d . . . . .
H3A H 0.575306 0.730534 0.974982 0.029 Uiso 1 1 calc R U . . .
H3B H 0.584219 0.698351 0.826617 0.029 Uiso 1 1 calc R U . . .
C4 C 0.6219(3) 0.8328(3) 0.8335(4) 0.0285(9) Uani 1 1 d . . . . .
H4A H 0.686033 0.852864 0.848215 0.034 Uiso 1 1 calc R U . . .
H4B H 0.606420 0.870755 0.889504 0.034 Uiso 1 1 calc R U . . .
C5 C 0.6064(3) 0.8441(3) 0.6844(4) 0.0270(9) Uani 1 1 d . . . . .
H5A H 0.626726 0.810267 0.627752 0.032 Uiso 1 1 calc R U . . .
H5B H 0.642087 0.908205 0.659261 0.032 Uiso 1 1 calc R U . . .
C6 C 0.5061(3) 0.8099(3) 0.6571(4) 0.0209(8) Uani 1 1 d . . . . .
H6A H 0.487185 0.847613 0.706711 0.025 Uiso 1 1 calc R U . . .
H6B H 0.496706 0.814448 0.559269 0.025 Uiso 1 1 calc R U . . .
C7 C 0.4393(3) 0.7253(3) 0.2955(4) 0.0187(7) Uani 1 1 d . . . . .
C8 C 0.4998(3) 0.7020(3) 0.3476(4) 0.0201(8) Uani 1 1 d . . . . .
C9 C 0.5916(3) 0.7505(3) 0.3281(4) 0.0238(8) Uani 1 1 d . . . . .
C10 C 0.6272(3) 0.8274(3) 0.2528(4) 0.0246(8) Uani 1 1 d . . . . .
C11 C 0.5716(3) 0.8541(3) 0.1960(4) 0.0224(8) Uani 1 1 d . . . . .
C12 C 0.4794(3) 0.8024(3) 0.2166(4) 0.0209(8) Uani 1 1 d . . . . .
B1 B 0.333333 0.666667 0.3382(7) 0.0181(14) Uani 1 3 d S T P . .


_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
P1 O1 1.529(5) . ?
P1 C1 1.821(4) 2_665 ?
P1 C1 1.821(4) 3_565 ?
P1 C1 1.821(4) . ?
F1 C8 1.353(4) . ?
F2 C9 1.344(5) . ?
F3 C10 1.344(5) . ?
F4 C11 1.340(5) . ?
F5 C12 1.353(5) . ?
O1 B1 1.544(8) . ?
C1 H1 1.0000 . ?
C1 C2 1.541(5) . ?
C1 C6 1.533(5) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C2 C3 1.523(5) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C3 C4 1.520(6) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C4 C5 1.528(6) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C5 C6 1.546(5) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 C8 1.389(5) . ?
C7 C12 1.391(5) . ?
C7 B1 1.639(4) . ?
C8 C9 1.384(5) . ?
C9 C10 1.368(6) . ?
C10 C11 1.374(6) . ?
C11 C12 1.394(5) . ?

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
O1 P1 C1 106.96(12) . 2_665 ?
O1 P1 C1 106.96(13) . 3_565 ?
O1 P1 C1 106.96(13) . . ?
C1 P1 C1 111.87(11) 3_565 . ?
C1 P1 C1 111.87(11) 2_665 3_565 ?
C1 P1 C1 111.86(11) 2_665 . ?
P1 O1 B1 180.0 . . ?
P1 C1 H1 105.5 . . ?
C2 C1 P1 117.5(3) . . ?
C2 C1 H1 105.5 . . ?
C6 C1 P1 110.4(3) . . ?
C6 C1 H1 105.5 . . ?
C6 C1 C2 111.5(3) . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
H2A C2 H2B 108.1 . . ?
C3 C2 C1 110.5(3) . . ?
C3 C2 H2A 109.5 . . ?
C3 C2 H2B 109.5 . . ?
C2 C3 H3A 109.4 . . ?
C2 C3 H3B 109.4 . . ?
H3A C3 H3B 108.0 . . ?
C4 C3 C2 111.3(3) . . ?
C4 C3 H3A 109.4 . . ?
C4 C3 H3B 109.4 . . ?
C3 C4 H4A 109.4 . . ?
C3 C4 H4B 109.4 . . ?
C3 C4 C5 111.1(3) . . ?
H4A C4 H4B 108.0 . . ?
C5 C4 H4A 109.4 . . ?
C5 C4 H4B 109.4 . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
C4 C5 C6 110.6(3) . . ?
H5A C5 H5B 108.1 . . ?
C6 C5 H5A 109.5 . . ?
C6 C5 H5B 109.5 . . ?
C1 C6 C5 110.3(3) . . ?
C1 C6 H6A 109.6 . . ?
C1 C6 H6B 109.6 . . ?
C5 C6 H6A 109.6 . . ?
C5 C6 H6B 109.6 . . ?
H6A C6 H6B 108.1 . . ?
C8 C7 C12 113.4(3) . . ?
C8 C7 B1 119.5(3) . . ?
C12 C7 B1 127.0(3) . . ?
F1 C8 C7 119.2(3) . . ?
F1 C8 C9 116.0(3) . . ?
C9 C8 C7 124.8(4) . . ?
F2 C9 C8 120.2(4) . . ?
F2 C9 C10 120.9(4) . . ?
C10 C9 C8 118.9(4) . . ?
F3 C10 C9 120.2(4) . . ?
F3 C10 C11 120.1(4) . . ?
C9 C10 C11 119.8(4) . . ?
F4 C11 C10 120.0(4) . . ?
F4 C11 C12 120.8(4) . . ?
C10 C11 C12 119.3(4) . . ?
F5 C12 C7 121.3(3) . . ?
F5 C12 C11 114.9(3) . . ?
C7 C12 C11 123.8(4) . . ?
O1 B1 C7 104.9(3) . 3_565 ?
O1 B1 C7 104.9(3) . . ?
O1 B1 C7 104.9(3) . 2_665 ?
C7 B1 C7 113.6(2) 2_665 3_565 ?
C7 B1 C7 113.6(2) 2_665 . ?
C7 B1 C7 113.6(2) . 3_565 ?

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
P1 C1 C2 C3 175.3(3) . . . . ?
P1 C1 C6 C5 -171.8(3) . . . . ?
F1 C8 C9 F2 -0.8(6) . . . . ?
F1 C8 C9 C10 179.5(4) . . . . ?
F2 C9 C10 F3 0.2(6) . . . . ?
F2 C9 C10 C11 179.0(4) . . . . ?
F3 C10 C11 F4 -0.8(6) . . . . ?
F3 C10 C11 C12 179.0(3) . . . . ?
F4 C11 C12 F5 1.5(5) . . . . ?
F4 C11 C12 C7 -178.2(4) . . . . ?
O1 P1 C1 C2 -166.9(2) . . . . ?
O1 P1 C1 C6 63.7(3) . . . . ?
C1 P1 C1 C2 76.3(3) 2_665 . . . ?
C1 P1 C1 C2 -50.1(3) 3_565 . . . ?
C1 P1 C1 C6 -53.1(4) 2_665 . . . ?
C1 P1 C1 C6 -179.5(2) 3_565 . . . ?
C1 C2 C3 C4 56.2(4) . . . . ?
C2 C1 C6 C5 55.7(4) . . . . ?
C2 C3 C4 C5 -57.4(5) . . . . ?
C3 C4 C5 C6 56.9(5) . . . . ?
C4 C5 C6 C1 -56.0(4) . . . . ?
C6 C1 C2 C3 -55.8(4) . . . . ?
C7 C8 C9 F2 180.0(4) . . . . ?
C7 C8 C9 C10 0.2(6) . . . . ?
C8 C7 C12 F5 177.5(3) . . . . ?
C8 C7 C12 C11 -2.8(5) . . . . ?
C8 C7 B1 O1 53.8(4) . . . . ?
C8 C7 B1 C7 167.8(3) . . . 2_665 ?
C8 C7 B1 C7 -60.2(7) . . . 3_565 ?
C8 C9 C10 F3 179.9(4) . . . . ?
C8 C9 C10 C11 -1.2(6) . . . . ?
C9 C10 C11 F4 -179.6(3) . . . . ?
C9 C10 C11 C12 0.1(6) . . . . ?
C10 C11 C12 F5 -178.3(3) . . . . ?
C10 C11 C12 C7 2.0(6) . . . . ?
C12 C7 C8 F1 -177.5(3) . . . . ?
C12 C7 C8 C9 1.7(6) . . . . ?
C12 C7 B1 O1 -121.8(4) . . . . ?
C12 C7 B1 C7 -7.8(7) . . . 2_665 ?
C12 C7 B1 C7 124.2(3) . . . 3_565 ?
B1 C7 C8 F1 6.4(6) . . . . ?
B1 C7 C8 C9 -174.4(4) . . . . ?
B1 C7 C12 F5 -6.8(6) . . . . ?
B1 C7 C12 C11 172.9(4) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 1.0(2)
2 -0.0(2)

