# Supplementary Information (SI) for Chemical Science.
# 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_2
_database_code_depnum_ccdc_archive 'CCDC 2324682'
loop_
_audit_author_name
_audit_author_address
'Dr. Chun Fai Ng'
;The Chinese University of Hong Kong
Hong Kong
;
_audit_update_record             
;
2024-01-12 deposited with the CCDC.	2024-10-07 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            'C18 H27 B12 Br2 F3 N2 S'
_chemical_formula_weight         650.01

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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'

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

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

_cell_length_a                   10.0967(4)
_cell_length_b                   23.8308(10)
_cell_length_c                   24.3101(11)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     5849.3(4)
_cell_formula_units_Z            8
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    1312
_cell_measurement_theta_min      15
_cell_measurement_theta_max      15

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.476
_exptl_crystal_F_000             2576
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.500
_exptl_crystal_size_mid          0.400
_exptl_crystal_size_min          0.300
_exptl_absorpt_coefficient_mu    2.876
_shelx_estimated_absorpt_T_min   0.327
_shelx_estimated_absorpt_T_max   0.479
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5216
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'BRUKER D8VENTURE DIFFRACTOMETER'
_diffrn_measurement_method       'PHI & OMEGA SCAN'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            112979
_diffrn_reflns_av_unetI/netI     0.0310
_diffrn_reflns_av_R_equivalents  0.0858
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         2.622
_diffrn_reflns_theta_max         25.249
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             5294
_reflns_number_gt                3801
_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       'BRUKER D8VENTURE DIFFRACTOMETER'
_computing_cell_refinement       'BRUKER D8VENTURE DIFFRACTOMETER'
_computing_data_reduction        'BRUKER D8VENTURE DIFFRACTOMETER'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'BRUKER SHELXTL'
_computing_publication_material  'BRUKER SHELXTL'
_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)+(0.0567P)²+9.4646P] 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         5294
_refine_ls_number_parameters     343
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0854
_refine_ls_R_factor_gt           0.0553
_refine_ls_wR_factor_ref         0.1332
_refine_ls_wR_factor_gt          0.1190
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_restrained_S_all      1.059
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 0.15056(13) 0.44660(5) 0.51938(5) 0.0541(3) Uani 1 1 d . . . . .
Br1 Br 0.06715(5) 0.47094(3) 0.38734(2) 0.0653(2) Uani 1 1 d . . . . .
Br2 Br 0.29689(6) 0.55054(2) 0.44147(2) 0.0667(2) Uani 1 1 d . . . . .
F3 F 0.2158(3) 0.28275(14) 0.45377(13) 0.0828(10) Uani 1 1 d . . . . .
F2 F 0.1634(3) 0.24558(14) 0.53035(15) 0.0862(10) Uani 1 1 d . . . . .
F1 F 0.3250(4) 0.21171(13) 0.48325(15) 0.0916(11) Uani 1 1 d . . . . .
C1 C 0.3609(4) 0.44284(18) 0.37881(16) 0.0405(10) Uani 1 1 d . . . . .
C2 C 0.4248(4) 0.38790(18) 0.41151(18) 0.0418(10) Uani 1 1 d . . . . .
C11 C 0.0375(5) 0.3900(3) 0.5213(2) 0.0727(16) Uani 1 1 d . . . . .
H11A H -0.027392 0.396691 0.549421 0.109 Uiso 1 1 calc R U . . .
H11B H -0.005942 0.386777 0.486296 0.109 Uiso 1 1 calc R U . . .
H11C H 0.084262 0.355907 0.529182 0.109 Uiso 1 1 calc R U . . .
C12 C 0.2371(6) 0.4374(2) 0.5821(2) 0.0713(16) Uani 1 1 d . . . . .
H12A H 0.179279 0.445945 0.612321 0.107 Uiso 1 1 calc R U . . .
H12B H 0.266606 0.399249 0.584977 0.107 Uiso 1 1 calc R U . . .
H12C H 0.312175 0.462103 0.582977 0.107 Uiso 1 1 calc R U . . .
C13 C 0.3612(4) 0.29842(18) 0.52821(19) 0.0447(11) Uani 1 1 d . . . . .
C14 C 0.2656(5) 0.2586(2) 0.4984(2) 0.0602(13) Uani 1 1 d . . . . .
C15 C 0.4277(4) 0.2788(2) 0.57826(19) 0.0474(11) Uani 1 1 d . . . . .
C16 C 0.4071(5) 0.2260(2) 0.6009(2) 0.0596(13) Uani 1 1 d . . . . .
H16A H 0.349636 0.200970 0.583840 0.072 Uiso 1 1 calc R U . . .
C17 C 0.4711(6) 0.2104(3) 0.6485(2) 0.0774(18) Uani 1 1 d . . . . .
H17A H 0.455921 0.175063 0.663418 0.093 Uiso 1 1 calc R U . . .
C18 C 0.5556(7) 0.2459(3) 0.6736(2) 0.0838(19) Uani 1 1 d . . . . .
H18A H 0.599473 0.234574 0.705371 0.101 Uiso 1 1 calc R U . . .
C19 C 0.5773(6) 0.2985(3) 0.6529(2) 0.0824(18) Uani 1 1 d . . . . .
H19A H 0.633942 0.323133 0.670985 0.099 Uiso 1 1 calc R U . . .
C20 C 0.5148(5) 0.3148(2) 0.6049(2) 0.0613(13) Uani 1 1 d . . . . .
H20A H 0.531100 0.350232 0.590335 0.074 Uiso 1 1 calc R U . . .
C21 C -0.0219(7) 0.3841(3) 0.6821(3) 0.101(2) Uani 1 1 d D . . . .
H21A H -0.106507 0.396284 0.672874 0.122 Uiso 1 1 calc R U . . .
C22 C 0.0184(9) 0.3300(3) 0.6678(3) 0.122(3) Uani 1 1 d D . . . .
H22A H -0.038644 0.305847 0.649387 0.147 Uiso 1 1 calc R U . . .
C23 C 0.1462(9) 0.3132(4) 0.6819(3) 0.130(4) Uani 1 1 d D . . . .
H23A H 0.173401 0.276988 0.673053 0.156 Uiso 1 1 calc R U . . .
C24 C 0.2343(9) 0.3489(3) 0.7088(3) 0.128(3) Uani 1 1 d D . . . .
H24A H 0.319640 0.336935 0.717218 0.154 Uiso 1 1 calc R U . . .
C25 C 0.1924(7) 0.4027(3) 0.7227(3) 0.107(2) Uani 1 1 d D . . . .
H25A H 0.250030 0.427219 0.740504 0.129 Uiso 1 1 calc R U . . .
C26 C 0.0640(7) 0.4199(3) 0.7101(2) 0.095(2) Uani 1 1 d D . . . .
H26A H 0.035406 0.455444 0.720348 0.114 Uiso 1 1 calc R U . . .
B14 B 0.3486(5) 0.3852(2) 0.4677(2) 0.0408(12) Uani 1 1 d . . . . .
N2 N 0.3760(4) 0.34719(15) 0.50916(15) 0.0462(9) Uani 1 1 d . . . . .
B3 B 0.3183(6) 0.3766(3) 0.3580(2) 0.0560(14) Uani 1 1 d . . . . .
H3 H 0.218151 0.358893 0.361911 0.067 Uiso 1 1 calc R U . . .
B4 B 0.3559(6) 0.4307(3) 0.3103(2) 0.0646(17) Uani 1 1 d . . . . .
H4 H 0.280235 0.448275 0.282608 0.078 Uiso 1 1 calc R U . . .
B5 B 0.4802(6) 0.4738(3) 0.3390(2) 0.0602(16) Uani 1 1 d . . . . .
H5 H 0.485721 0.519017 0.330317 0.072 Uiso 1 1 calc R U . . .
B6 B 0.5206(5) 0.4461(2) 0.4050(2) 0.0486(13) Uani 1 1 d . . . . .
H6 H 0.550726 0.473163 0.439454 0.058 Uiso 1 1 calc R U . . .
B7 B 0.4635(6) 0.3350(3) 0.3677(3) 0.0666(17) Uani 1 1 d . . . . .
H7 H 0.457831 0.290111 0.377794 0.080 Uiso 1 1 calc R U . . .
B8 B 0.4230(7) 0.3619(3) 0.3016(3) 0.078(2) Uani 1 1 d . . . . .
H8 H 0.391507 0.334195 0.267826 0.094 Uiso 1 1 calc R U . . .
B9 B 0.5212(7) 0.4218(4) 0.2899(3) 0.080(2) Uani 1 1 d . . . . .
H9 H 0.553919 0.433092 0.248151 0.096 Uiso 1 1 calc R U . . .
B10 B 0.6236(6) 0.4319(3) 0.3482(3) 0.0674(18) Uani 1 1 d . . . . .
H10 H 0.723401 0.450095 0.344667 0.081 Uiso 1 1 calc R U . . .
B11 B 0.5871(6) 0.3786(3) 0.3962(2) 0.0606(16) Uani 1 1 d . . . . .
H11 H 0.661915 0.361890 0.424793 0.073 Uiso 1 1 calc R U . . .
B12 B 0.5883(6) 0.3628(3) 0.3252(3) 0.0727(19) Uani 1 1 d . . . . .
H12 H 0.664732 0.335842 0.306821 0.087 Uiso 1 1 calc R U . . .
B13 B 0.2540(5) 0.4701(2) 0.4200(2) 0.0441(12) Uani 1 1 d . . . . .
N1 N 0.2570(3) 0.43111(14) 0.47003(13) 0.0392(8) 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
S1 N1 1.653(3) . ?
S1 C11 1.767(5) . ?
S1 C12 1.770(6) . ?
Br1 B13 2.047(5) . ?
Br2 B13 2.033(6) . ?
F3 C14 1.327(6) . ?
F2 C14 1.329(6) . ?
F1 C14 1.321(6) . ?
C1 B13 1.609(7) . ?
C1 C2 1.662(6) . ?
C1 B4 1.692(7) . ?
C1 B3 1.712(7) . ?
C1 B5 1.712(7) . ?
C1 B6 1.735(7) . ?
C2 B14 1.568(6) . ?
C2 B11 1.695(7) . ?
C2 B7 1.695(7) . ?
C2 B6 1.698(7) . ?
C2 B3 1.710(7) . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 N2 1.260(5) . ?
C13 C15 1.466(6) . ?
C13 C14 1.535(7) . ?
C15 C16 1.389(6) . ?
C15 C20 1.389(7) . ?
C16 C17 1.375(7) . ?
C16 H16A 0.9300 . ?
C17 C18 1.348(9) . ?
C17 H17A 0.9300 . ?
C18 C19 1.368(9) . ?
C18 H18A 0.9300 . ?
C19 C20 1.382(7) . ?
C19 H19A 0.9300 . ?
C20 H20A 0.9300 . ?
C21 C22 1.3937(10) . ?
C21 C26 1.3937(10) . ?
C21 H21A 0.9300 . ?
C22 C23 1.3939(10) . ?
C22 H22A 0.9300 . ?
C23 C24 1.3941(10) . ?
C23 H23A 0.9300 . ?
C24 C25 1.3941(10) . ?
C24 H24A 0.9300 . ?
C25 C26 1.3938(10) . ?
C25 H25A 0.9300 . ?
C26 H26A 0.9300 . ?
B14 N2 1.384(6) . ?
B14 N1 1.434(6) . ?
B3 B8 1.766(8) . ?
B3 B4 1.776(9) . ?
B3 B7 1.786(8) . ?
B3 H3 1.1000 . ?
B4 B9 1.754(9) . ?
B4 B5 1.765(9) . ?
B4 B8 1.788(10) . ?
B4 H4 1.1000 . ?
B5 B10 1.772(9) . ?
B5 B9 1.771(10) . ?
B5 B6 1.781(8) . ?
B5 H5 1.1000 . ?
B6 B11 1.757(9) . ?
B6 B10 1.761(8) . ?
B6 H6 1.1000 . ?
B7 B12 1.758(9) . ?
B7 B11 1.765(9) . ?
B7 B8 1.778(10) . ?
B7 H7 1.1000 . ?
B8 B12 1.765(9) . ?
B8 B9 1.760(11) . ?
B8 H8 1.1000 . ?
B9 B10 1.772(9) . ?
B9 B12 1.780(11) . ?
B9 H9 1.1000 . ?
B10 B11 1.766(9) . ?
B10 B12 1.775(10) . ?
B10 H10 1.1000 . ?
B11 B12 1.767(8) . ?
B11 H11 1.1000 . ?
B12 H12 1.1000 . ?
B13 N1 1.531(6) . ?

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
N1 S1 C11 105.6(2) . . ?
N1 S1 C12 106.1(2) . . ?
C11 S1 C12 101.6(3) . . ?
B13 C1 C2 106.3(3) . . ?
B13 C1 B4 131.4(4) . . ?
C2 C1 B4 110.4(4) . . ?
B13 C1 B3 112.8(4) . . ?
C2 C1 B3 60.9(3) . . ?
B4 C1 B3 62.9(3) . . ?
B13 C1 B5 130.5(4) . . ?
C2 C1 B5 109.7(3) . . ?
B4 C1 B5 62.5(3) . . ?
B3 C1 B5 114.0(4) . . ?
B13 C1 B6 112.1(4) . . ?
C2 C1 B6 60.0(3) . . ?
B4 C1 B6 113.4(4) . . ?
B3 C1 B6 112.6(4) . . ?
B5 C1 B6 62.2(3) . . ?
B14 C2 C1 105.0(3) . . ?
B14 C2 B11 131.3(4) . . ?
C1 C2 B11 112.0(4) . . ?
B14 C2 B7 129.0(4) . . ?
C1 C2 B7 112.0(4) . . ?
B11 C2 B7 62.7(3) . . ?
B14 C2 B6 113.2(4) . . ?
C1 C2 B6 62.2(3) . . ?
B11 C2 B6 62.4(3) . . ?
B7 C2 B6 114.6(4) . . ?
B14 C2 B3 110.3(4) . . ?
C1 C2 B3 61.0(3) . . ?
B11 C2 B3 114.9(4) . . ?
B7 C2 B3 63.3(3) . . ?
B6 C2 B3 114.5(4) . . ?
S1 C11 H11A 109.5 . . ?
S1 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
S1 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
S1 C12 H12A 109.5 . . ?
S1 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
S1 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
N2 C13 C15 123.0(4) . . ?
N2 C13 C14 118.1(4) . . ?
C15 C13 C14 118.8(4) . . ?
F1 C14 F2 108.5(4) . . ?
F1 C14 F3 108.1(5) . . ?
F2 C14 F3 106.5(4) . . ?
F1 C14 C13 111.6(4) . . ?
F2 C14 C13 110.9(4) . . ?
F3 C14 C13 110.9(4) . . ?
C16 C15 C20 118.0(5) . . ?
C16 C15 C13 123.4(5) . . ?
C20 C15 C13 118.6(4) . . ?
C17 C16 C15 120.5(5) . . ?
C17 C16 H16A 119.7 . . ?
C15 C16 H16A 119.7 . . ?
C18 C17 C16 120.6(6) . . ?
C18 C17 H17A 119.7 . . ?
C16 C17 H17A 119.7 . . ?
C17 C18 C19 120.6(6) . . ?
C17 C18 H18A 119.7 . . ?
C19 C18 H18A 119.7 . . ?
C18 C19 C20 119.7(6) . . ?
C18 C19 H19A 120.2 . . ?
C20 C19 H19A 120.2 . . ?
C19 C20 C15 120.6(5) . . ?
C19 C20 H20A 119.7 . . ?
C15 C20 H20A 119.7 . . ?
C22 C21 C26 120.3(7) . . ?
C22 C21 H21A 119.8 . . ?
C26 C21 H21A 119.8 . . ?
C21 C22 C23 118.4(8) . . ?
C21 C22 H22A 120.8 . . ?
C23 C22 H22A 120.8 . . ?
C22 C23 C24 122.0(8) . . ?
C22 C23 H23A 119.0 . . ?
C24 C23 H23A 119.0 . . ?
C23 C24 C25 118.8(8) . . ?
C23 C24 H24A 120.6 . . ?
C25 C24 H24A 120.6 . . ?
C26 C25 C24 119.9(7) . . ?
C26 C25 H25A 120.1 . . ?
C24 C25 H25A 120.1 . . ?
C21 C26 C25 120.5(7) . . ?
C21 C26 H26A 119.7 . . ?
C25 C26 H26A 119.7 . . ?
N2 B14 N1 126.8(4) . . ?
N2 B14 C2 124.3(4) . . ?
N1 B14 C2 108.7(4) . . ?
C13 N2 B14 148.0(4) . . ?
C1 B3 C2 58.1(3) . . ?
C1 B3 B8 105.2(4) . . ?
C2 B3 B8 104.2(4) . . ?
C1 B3 B4 58.0(3) . . ?
C2 B3 B4 104.4(4) . . ?
B8 B3 B4 60.6(4) . . ?
C1 B3 B7 105.4(4) . . ?
C2 B3 B7 58.0(3) . . ?
B8 B3 B7 60.1(4) . . ?
B4 B3 B7 108.3(4) . . ?
C1 B3 H3 124.0 . . ?
C2 B3 H3 124.9 . . ?
B8 B3 H3 122.8 . . ?
B4 B3 H3 122.2 . . ?
B7 B3 H3 122.0 . . ?
C1 B4 B9 105.7(4) . . ?
C1 B4 B5 59.3(3) . . ?
B9 B4 B5 60.4(4) . . ?
C1 B4 B3 59.1(3) . . ?
B9 B4 B3 107.4(5) . . ?
B5 B4 B3 108.4(4) . . ?
C1 B4 B8 105.1(4) . . ?
B9 B4 B8 59.6(4) . . ?
B5 B4 B8 108.1(5) . . ?
B3 B4 B8 59.4(4) . . ?
C1 B4 H4 123.9 . . ?
B9 B4 H4 122.3 . . ?
B5 B4 H4 121.0 . . ?
B3 B4 H4 121.7 . . ?
B8 B4 H4 122.7 . . ?
C1 B5 B4 58.2(3) . . ?
C1 B5 B10 105.2(4) . . ?
B4 B5 B10 107.7(5) . . ?
C1 B5 B9 104.1(5) . . ?
B4 B5 B9 59.5(4) . . ?
B10 B5 B9 60.0(4) . . ?
C1 B5 B6 59.5(3) . . ?
B4 B5 B6 107.7(4) . . ?
B10 B5 B6 59.4(3) . . ?
B9 B5 B6 107.2(5) . . ?
C1 B5 H5 124.5 . . ?
B4 B5 H5 121.9 . . ?
B10 B5 H5 122.3 . . ?
B9 B5 H5 123.0 . . ?
B6 B5 H5 121.6 . . ?
C2 B6 C1 57.9(3) . . ?
C2 B6 B11 58.7(3) . . ?
C1 B6 B11 105.6(4) . . ?
C2 B6 B10 104.6(4) . . ?
C1 B6 B10 104.6(4) . . ?
B11 B6 B10 60.2(4) . . ?
C2 B6 B5 104.8(4) . . ?
C1 B6 B5 58.3(3) . . ?
B11 B6 B5 108.5(4) . . ?
B10 B6 B5 60.0(3) . . ?
C2 B6 H6 124.4 . . ?
C1 B6 H6 124.2 . . ?
B11 B6 H6 121.6 . . ?
B10 B6 H6 123.1 . . ?
B5 B6 H6 122.1 . . ?
C2 B7 B12 104.7(5) . . ?
C2 B7 B11 58.6(3) . . ?
B12 B7 B11 60.2(4) . . ?
C2 B7 B8 104.3(5) . . ?
B12 B7 B8 59.9(4) . . ?
B11 B7 B8 107.9(5) . . ?
C2 B7 B3 58.8(3) . . ?
B12 B7 B3 107.5(5) . . ?
B11 B7 B3 107.9(4) . . ?
B8 B7 B3 59.4(4) . . ?
C2 B7 H7 124.8 . . ?
B12 B7 H7 122.4 . . ?
B11 B7 H7 121.4 . . ?
B8 B7 H7 122.7 . . ?
B3 B7 H7 121.8 . . ?
B12 B8 B9 60.7(4) . . ?
B12 B8 B3 108.1(4) . . ?
B9 B8 B3 107.6(5) . . ?
B12 B8 B7 59.5(4) . . ?
B9 B8 B7 108.0(5) . . ?
B3 B8 B7 60.5(3) . . ?
B12 B8 B4 108.0(5) . . ?
B9 B8 B4 59.2(4) . . ?
B3 B8 B4 59.9(3) . . ?
B7 B8 B4 108.1(4) . . ?
B12 B8 H8 121.6 . . ?
B9 B8 H8 121.9 . . ?
B3 B8 H8 121.7 . . ?
B7 B8 H8 121.6 . . ?
B4 B8 H8 122.0 . . ?
B4 B9 B8 61.2(4) . . ?
B4 B9 B5 60.1(4) . . ?
B8 B9 B5 109.1(4) . . ?
B4 B9 B10 108.2(4) . . ?
B8 B9 B10 108.1(5) . . ?
B5 B9 B10 60.0(4) . . ?
B4 B9 B12 108.8(5) . . ?
B8 B9 B12 59.8(4) . . ?
B5 B9 B12 108.4(4) . . ?
B10 B9 B12 60.0(4) . . ?
B4 B9 H9 121.1 . . ?
B8 B9 H9 121.2 . . ?
B5 B9 H9 121.4 . . ?
B10 B9 H9 121.9 . . ?
B12 B9 H9 121.6 . . ?
B6 B10 B5 60.5(3) . . ?
B6 B10 B9 108.0(4) . . ?
B5 B10 B9 60.0(4) . . ?
B6 B10 B11 59.8(3) . . ?
B5 B10 B11 108.6(4) . . ?
B9 B10 B11 108.0(5) . . ?
B6 B10 B12 107.8(4) . . ?
B5 B10 B12 108.6(5) . . ?
B9 B10 B12 60.3(4) . . ?
B11 B10 B12 59.9(4) . . ?
B6 B10 H10 121.8 . . ?
B5 B10 H10 121.2 . . ?
B9 B10 H10 121.7 . . ?
B11 B10 H10 121.7 . . ?
B12 B10 H10 121.6 . . ?
C2 B11 B6 58.9(3) . . ?
C2 B11 B7 58.7(3) . . ?
B6 B11 B7 108.4(4) . . ?
C2 B11 B12 104.4(4) . . ?
B6 B11 B12 108.4(4) . . ?
B7 B11 B12 59.7(4) . . ?
C2 B11 B10 104.6(4) . . ?
B6 B11 B10 60.0(3) . . ?
B7 B11 B10 108.1(5) . . ?
B12 B11 B10 60.3(4) . . ?
C2 B11 H11 125.0 . . ?
B6 B11 H11 121.1 . . ?
B7 B11 H11 121.4 . . ?
B12 B11 H11 122.4 . . ?
B10 B11 H11 122.3 . . ?
B7 B12 B8 60.6(4) . . ?
B7 B12 B11 60.1(4) . . ?
B8 B12 B11 108.4(4) . . ?
B7 B12 B10 108.0(4) . . ?
B8 B12 B10 107.7(5) . . ?
B11 B12 B10 59.8(4) . . ?
B7 B12 B9 108.0(4) . . ?
B8 B12 B9 59.5(4) . . ?
B11 B12 B9 107.6(5) . . ?
B10 B12 B9 59.8(4) . . ?
B7 B12 H12 121.4 . . ?
B8 B12 H12 121.6 . . ?
B11 B12 H12 121.7 . . ?
B10 B12 H12 122.0 . . ?
B9 B12 H12 122.1 . . ?
N1 B13 C1 103.6(4) . . ?
N1 B13 Br2 111.3(3) . . ?
C1 B13 Br2 113.4(3) . . ?
N1 B13 Br1 109.4(3) . . ?
C1 B13 Br1 112.4(3) . . ?
Br2 B13 Br1 106.7(2) . . ?
B14 N1 B13 116.4(3) . . ?
B14 N1 S1 128.3(3) . . ?
B13 N1 S1 115.4(3) . . ?

_refine_diff_density_max         0.606
_refine_diff_density_min         -0.402
_refine_diff_density_rms         0.064



####################################################################### 
# 
# 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_4
_database_code_depnum_ccdc_archive 'CCDC 2324683'
loop_
_audit_author_name
_audit_author_address
'Dr. Chun Fai Ng'
;The Chinese University of Hong Kong
Hong Kong
;
_audit_update_record             
;
2024-01-12 deposited with the CCDC.	2024-10-07 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         
'(C15 H29 B12 Br2 F3 N2 P S) 1+, Br 1- , 1.5(C H2 CL2)'
_chemical_formula_sum            'C16.50 H32 B12 Br3 Cl3 F3 N2 P S'
_chemical_formula_weight         854.27

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'
N N 0.0061 0.0033 '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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

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

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

_cell_length_a                   16.7138(19)
_cell_length_b                   35.995(4)
_cell_length_c                   13.3816(16)
_cell_angle_alpha                90
_cell_angle_beta                 118.474(3)
_cell_angle_gamma                90
_cell_volume                     7076.6(15)
_cell_formula_units_Z            8
_cell_measurement_temperature    245(2)
_cell_measurement_reflns_used    410
_cell_measurement_theta_min      2.348
_cell_measurement_theta_max      25.250

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.604
_exptl_crystal_F_000             3352
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.200
_exptl_absorpt_coefficient_mu    3.782
_shelx_estimated_absorpt_T_min   0.313
_shelx_estimated_absorpt_T_max   0.518
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4239
_exptl_absorpt_correction_T_max  0.7456
_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      245(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'BRUKER D8VENTURE DIFFRACTOMETER'
_diffrn_measurement_method       'PHI & OMEGA SCAN'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            27671
_diffrn_reflns_av_unetI/netI     0.1211
_diffrn_reflns_av_R_equivalents  0.1240
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -43
_diffrn_reflns_limit_k_max       43
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         2.348
_diffrn_reflns_theta_max         25.250
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             6398
_reflns_number_gt                3241
_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.
 
 Structure factors included contributions from the .fab file.
 
 _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.

 By PLATON/SQUEEZE as shown above, four sites with electron counts 24 were found per unit cell. 
 With Z=8, these electron densities (24 electron) were initially modelled as a half disordered dichloromethane molecule at the twofold special    position in the asymmetric unit, which was in agreement of the expected electron count for dichloromethane (CH2CL2, 48 electrons). These electron    contribution from these disordered dichloromethane molecules were removed by the SQUEEZE process. Please see '_platon_squeeze_details' for more   information.
;

# SQUEEZE RESULTS (Version =  90522)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.613 0.314 0.055 10 1 ' '
2 0.113 0.814 0.055 10 1 ' '
3 1.000 0.279 0.250 112 23 ' '
4 0.500 0.779 0.250 112 23 ' '
5 0.500 0.480 0.250 10 1 ' '
6 1.000 0.980 0.250 10 1 ' '
7 0.387 0.314 0.445 10 1 ' '
8 0.887 0.814 0.445 10 1 ' '
9 0.113 0.186 0.555 10 1 ' '
10 0.613 0.686 0.555 10 1 ' '
11 0.500 0.221 0.750 113 23 ' '
12 1.000 0.721 0.750 113 23 ' '
13 0.000 0.020 0.750 10 1 ' '
14 0.500 0.520 0.750 10 1 ' '
15 0.887 0.186 0.945 10 1 ' '
16 0.387 0.686 0.945 10 1 ' '
# Missing Reflections Below sin(th)/lambda = 0.25
loop_
_platon_missing_refln_index_h
_platon_missing_refln_index_k
_platon_missing_refln_index_l
_platon_missing_refln_theta
2 0 0 2.773
1 1 0 1.497
0 2 0 1.131
1 3 0 2.192
0 4 0 2.263
-1 1 1 1.718
0 2 1 2.068
2 8 1 5.989
-1 1 2 3.108
_platon_squeeze_void_probe_radius 1.20
_platon_squeeze_details          
;
TITL a_a.res in C2/c
CELL   16.7138   35.9950   13.3816     90.00    118.47     90.00
SPGR C2/c
# Solvent Accessible Volume =       573
# Electrons Found in S.A.V. =       101
# Note: Atoms in Void are Labelled as Cxxx and Qxxx for all Others
C101 0.935 0.298 0.130 !       2.80 eA-3
C102 1.000 0.320 0.244 !       2.10 eA-3
C103 0.483 0.187 0.820 !       1.15 eA-3
Q104 0.363 0.211 0.607 !       0.99 eA-3
Q105 0.407 0.296 0.208 !       0.94 eA-3
Q106 0.200 0.381 0.223 !       0.93 eA-3
Q107 0.997 0.281 0.096 !       0.92 eA-3
Q108 0.142 0.310 0.322 !       0.91 eA-3
C109 0.484 0.224 0.742 !       0.90 eA-3
Q110 0.470 0.266 0.736 !       0.89 eA-3
C111 1.004 0.344 0.291 !       0.86 eA-3
Q112 0.500 0.124 0.202 !       0.86 eA-3
Q113 0.479 0.096 0.316 !       0.85 eA-3
Q114 0.609 0.171 0.785 !       0.84 eA-3
Q115 0.048 0.228 0.384 !       0.83 eA-3
Q116 0.519 0.294 0.928 !       0.82 eA-3
Q117 0.500 0.063 0.243 !       0.82 eA-3
Q118 0.444 0.170 0.611 !       0.82 eA-3
Q119 0.519 0.453 0.187 !       0.82 eA-3
Q120 0.109 0.297 0.455 !       0.81 eA-3
Q121 0.988 0.321 0.086 !       0.81 eA-3
Q122 0.171 0.322 0.132 !       0.80 eA-3
Q123 0.840 0.337 0.121 !       0.80 eA-3
Q124 0.832 0.029 0.079 !       0.79 eA-3
Q125 0.044 0.236 0.197 !       0.78 eA-3
Q126 0.934 0.299 0.054 !       0.77 eA-3
Q127 0.872 0.014 0.904 !       0.76 eA-3
Q128 0.514 0.205 0.558 !       0.76 eA-3
Q129 0.970 0.460 0.277 !       0.76 eA-3
Q130 0.661 0.139 0.001 !       0.74 eA-3
Q131 1.001 0.249 0.318 !       0.74 eA-3
Q132 0.988 0.162 0.277 !       0.73 eA-3
Q133 0.534 0.354 0.651 !       0.73 eA-3
Q134 0.831 0.311 0.976 !       0.72 eA-3
Q135 1.001 0.461 0.252 !       0.72 eA-3
Q136 0.328 0.078 0.715 !       0.72 eA-3
C137 0.544 0.329 0.776 !       0.71 eA-3
Q138 0.249 0.346 0.528 !       0.71 eA-3
Q139 0.184 0.079 0.370 !       0.71 eA-3
Q140 0.559 0.085 0.167 !       0.71 eA-3
Q141 0.108 0.233 0.359 !       0.70 eA-3
Q142 0.566 0.110 0.693 !       0.70 eA-3
Q143 0.608 0.336 0.207 !       0.69 eA-3
C144 0.459 0.267 0.658 !       0.69 eA-3
Q145 0.895 0.296 0.250 !       0.69 eA-3
Q146 0.035 0.031 0.811 !       0.69 eA-3
Q147 0.566 0.107 0.101 !       0.69 eA-3
Q148 0.394 0.296 0.356 !       0.69 eA-3
Q149 0.855 0.345 0.157 !       0.68 eA-3
Q150 0.625 0.429-0.002 !       0.68 eA-3
Q151 0.624 0.484 0.559 !       0.68 eA-3
Q152 0.075 0.182 0.559 !       0.68 eA-3
Q153 0.981 0.398 0.282 !       0.68 eA-3
Q154 0.092 0.180 0.441 !       0.68 eA-3
Q155 0.092 0.273 0.448 !       0.68 eA-3
Q156 0.433 0.111 0.413 !       0.67 eA-3
Q157 0.390 0.296 0.619 !       0.67 eA-3
Q158 0.809 0.019 0.627 !       0.67 eA-3
Q159 0.956 0.196 0.293 !       0.67 eA-3
Q160 0.654 0.060 0.012 !       0.67 eA-3
Q161 0.111 0.015 0.115 !       0.67 eA-3
Q162 0.173 0.218 0.125 !       0.66 eA-3
Q163 0.547 0.304 0.852 !       0.66 eA-3
Q164 0.077 0.227 0.067 !       0.66 eA-3
Q165 0.594 0.194 0.182 !       0.66 eA-3
Q166 0.534 0.173 0.122 !       0.66 eA-3
Q167 0.576 0.132 0.769 !       0.65 eA-3
Q168 0.563 0.118 0.172 !       0.65 eA-3
Q169 0.329 0.197 0.526 !       0.65 eA-3
Q170 0.547 0.498 0.240 !       0.65 eA-3
Q171 0.656 0.111 0.660 !       0.64 eA-3
Q172 0.676 0.131 0.307 !       0.64 eA-3
Q173 0.594 0.148 0.474 !       0.64 eA-3
Q174 0.936 0.164 0.394 !       0.64 eA-3
Q175 0.705 0.204 0.920 !       0.64 eA-3
Q176 0.035 0.053 0.250 !       0.64 eA-3
Q177 0.498 0.319 0.967 !       0.63 eA-3
Q178 0.401 0.416 0.217 !       0.63 eA-3
Q179 0.245 0.338 0.110 !       0.63 eA-3
Q180 0.731 0.172 0.894 !       0.63 eA-3
Q181 0.189 0.492 0.541 !       0.63 eA-3
Q182 0.264 0.054 0.245 !       0.63 eA-3
Q183 0.531 0.291 0.657 !       0.62 eA-3
Q184 0.579 0.478 0.277 !       0.62 eA-3
Q185 0.545 0.212 0.500 !       0.62 eA-3
Q186 0.704 0.177 0.049 !       0.62 eA-3
Q187 0.706 0.225 0.488 !       0.62 eA-3
Q188 0.497 0.406 0.631 !       0.62 eA-3
Q189 0.123 0.039 0.522 !       0.62 eA-3
Q190 0.818 0.435 0.749 !       0.62 eA-3
Q191 0.686 0.087 0.333 !       0.62 eA-3
Q192 0.817 0.015 0.472 !       0.61 eA-3
Q193 0.955 0.380 0.927 !       0.61 eA-3
Q194 0.757 0.025 0.281 !       0.61 eA-3
Q195 1.002 0.482 0.291 !       0.61 eA-3
Q196 0.545 0.050 0.166 !       0.61 eA-3
Q197 0.595 0.335 0.041 !       0.61 eA-3
Q198 0.689 0.149 0.587 !       0.61 eA-3
Q199 0.221 0.095 0.270 !       0.60 eA-3
;

_computing_data_collection       'BRUKER D8VENTURE DIFFRACTOMETER'
_computing_cell_refinement       'BRUKER D8VENTURE DIFFRACTOMETER'
_computing_data_reduction        'BRUKER D8VENTURE DIFFRACTOMETER'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_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)+(0.1116P)²+39.2940P] 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         6398
_refine_ls_number_parameters     368
_refine_ls_number_restraints     26
_refine_ls_R_factor_all          0.1698
_refine_ls_R_factor_gt           0.0840
_refine_ls_wR_factor_ref         0.2568
_refine_ls_wR_factor_gt          0.2148
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_restrained_S_all      1.048
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Br1 Br 0.68250(7) 0.47218(3) 0.85184(9) 0.0707(4) Uani 1 1 d . . . . .
Br2 Br 0.9506(2) 0.24876(8) 0.5128(2) 0.2080(14) Uani 1 1 d . . . . .
Br3 Br 0.000000 0.43153(4) 0.250000 0.0669(5) Uani 1 2 d S T P . .
Br4 Br 0.000000 0.60385(4) 0.250000 0.0679(5) Uani 1 2 d S T P . .
B4 B 0.5341(8) 0.4433(5) 0.5652(11) 0.082(5) Uani 1 1 d . . . . .
H4 H 0.508217 0.469150 0.585125 0.098 Uiso 1 1 calc R U . . .
B5 B 0.6045(7) 0.4452(4) 0.5010(9) 0.061(3) Uani 1 1 d . U . . .
H5 H 0.623232 0.472274 0.477966 0.073 Uiso 1 1 calc R U . . .
S1 S 0.85202(15) 0.41107(7) 0.95464(19) 0.0517(6) Uani 1 1 d . . . . .
Cl1_1 Cl 0.7882(7) 0.66404(16) 0.7540(9) 0.286(5) Uani 1 1 d D U . . .
Cl2_1 Cl 0.8224(3) 0.6049(2) 0.9108(5) 0.203(3) Uani 1 1 d D U . . .
C1_1 C 0.7389(9) 0.6279(6) 0.7926(17) 0.221(11) Uani 1 1 d D U . . .
H1A_1 H 0.692607 0.637929 0.810313 0.265 Uiso 1 1 calc R U . . .
H1B_1 H 0.709240 0.610484 0.729141 0.265 Uiso 1 1 calc R U . . .
P1 P 0.80446(17) 0.48260(7) 0.7348(2) 0.0522(7) Uani 1 1 d . . . . .
F1 F 0.8105(11) 0.2565(3) 0.9248(12) 0.189(6) Uani 1 1 d . . . . .
F2 F 0.7137(8) 0.2952(3) 0.9193(10) 0.154(4) Uani 1 1 d . . . . .
F3 F 0.6765(11) 0.2562(3) 0.7876(11) 0.206(6) Uani 1 1 d . . . . .
B3 B 0.5649(8) 0.4034(4) 0.6552(12) 0.078(4) Uani 1 1 d . . . . .
H3 H 0.558716 0.403306 0.734223 0.094 Uiso 1 1 calc R U . . .
N1 N 0.7775(5) 0.4074(2) 0.8173(6) 0.0476(19) Uani 1 1 d . . . . .
C1 C 0.6447(5) 0.4291(3) 0.6365(7) 0.047(2) Uani 1 1 d . . . . .
N2 N 0.7551(7) 0.3381(3) 0.7987(7) 0.084(3) Uani 1 1 d . . . . .
C2 C 0.6517(6) 0.3827(3) 0.6414(8) 0.059(3) Uani 1 1 d . . . . .
C11 C 0.7973(7) 0.3884(3) 1.0237(8) 0.077(4) Uani 1 1 d . . . . .
H11A H 0.740808 0.401086 1.005571 0.116 Uiso 1 1 calc R U . . .
H11B H 0.836832 0.388818 1.105271 0.116 Uiso 1 1 calc R U . . .
H11C H 0.784322 0.362809 0.997884 0.116 Uiso 1 1 calc R U . . .
B11 B 0.6185(8) 0.3651(4) 0.5107(9) 0.063(3) Uani 1 1 d . . . . .
H11 H 0.647306 0.339472 0.494144 0.076 Uiso 1 1 calc R U . . .
C12 C 0.9390(7) 0.3794(3) 0.9748(9) 0.062(3) Uani 1 1 d . . . . .
H12A H 0.914343 0.354380 0.958576 0.092 Uiso 1 1 calc R U . . .
H12B H 0.987268 0.380704 1.052868 0.092 Uiso 1 1 calc R U . . .
H12C H 0.963326 0.385594 0.923946 0.092 Uiso 1 1 calc R U . . .
B12 B 0.5027(9) 0.3768(4) 0.4299(11) 0.081(4) Uani 1 1 d . . . . .
H12 H 0.454315 0.359177 0.358501 0.097 Uiso 1 1 calc R U . . .
C13 C 0.7710(9) 0.3036(4) 0.7897(10) 0.087(4) Uani 1 1 d . . . . .
B13 B 0.7276(7) 0.4442(3) 0.7548(9) 0.044(3) Uani 1 1 d . . . . .
C14 C 0.8144(9) 0.2900(4) 0.7261(10) 0.090(4) Uani 1 1 d . . . . .
B14 B 0.7361(8) 0.3741(4) 0.7588(10) 0.060(3) Uani 1 1 d . . . . .
C15 C 0.8182(17) 0.2517(5) 0.7053(16) 0.183(11) Uani 1 1 d . . . . .
H15 H 0.791959 0.234219 0.733123 0.219 Uiso 1 1 calc R U . . .
C16 C 0.8602(18) 0.2403(5) 0.6443(18) 0.192(11) Uani 1 1 d . . . . .
H16 H 0.863915 0.214780 0.631606 0.231 Uiso 1 1 calc R U . . .
C17 C 0.8976(13) 0.2663(6) 0.6010(14) 0.136(6) Uani 1 1 d . . . . .
C18 C 0.8949(9) 0.3031(5) 0.6235(12) 0.098(4) Uani 1 1 d . . . . .
H18 H 0.921637 0.320599 0.596439 0.117 Uiso 1 1 calc R U . . .
C19 C 0.8548(8) 0.3144(4) 0.6836(11) 0.090(4) Uani 1 1 d . . . . .
H19 H 0.853863 0.339933 0.697584 0.109 Uiso 1 1 calc R U . . .
C20 C 0.7442(17) 0.2774(6) 0.8589(16) 0.128(6) Uani 1 1 d . . . . .
C21 C 0.8448(7) 0.4753(3) 0.6341(8) 0.060(3) Uani 1 1 d . . . . .
H21A H 0.793349 0.472564 0.558640 0.091 Uiso 1 1 calc R U . . .
H21B H 0.881544 0.452873 0.653937 0.091 Uiso 1 1 calc R U . . .
H21C H 0.881370 0.496333 0.635237 0.091 Uiso 1 1 calc R U . . .
C22 C 0.7440(9) 0.5263(3) 0.6902(11) 0.084(4) Uani 1 1 d . . . . .
H22A H 0.690112 0.523057 0.617108 0.125 Uiso 1 1 calc R U . . .
H22B H 0.783237 0.544849 0.683613 0.125 Uiso 1 1 calc R U . . .
H22C H 0.726151 0.534307 0.745949 0.125 Uiso 1 1 calc R U . . .
C23 C 0.9049(7) 0.4910(3) 0.8671(9) 0.069(3) Uani 1 1 d . . . . .
H23A H 0.939249 0.468103 0.893966 0.104 Uiso 1 1 calc R U . . .
H23B H 0.887800 0.499851 0.922729 0.104 Uiso 1 1 calc R U . . .
H23C H 0.942065 0.509574 0.856158 0.104 Uiso 1 1 calc R U . . .
B6 B 0.6827(7) 0.4067(3) 0.5539(8) 0.047(3) Uani 1 1 d . . . . .
H6 H 0.753234 0.408733 0.566809 0.056 Uiso 1 1 calc R U . . .
B7 B 0.5475(8) 0.3621(5) 0.5759(11) 0.095(6) Uani 1 1 d . . . . .
H7 H 0.530193 0.335375 0.602218 0.114 Uiso 1 1 calc R U . . .
B8 B 0.4695(9) 0.4004(5) 0.5199(12) 0.091(5) Uani 1 1 d . . . . .
H8 H 0.399316 0.398228 0.508234 0.109 Uiso 1 1 calc R U . . .
B9 B 0.4918(8) 0.4260(4) 0.4229(11) 0.080(4) Uani 1 1 d . . . . .
H9 H 0.436843 0.440453 0.348528 0.096 Uiso 1 1 calc R U . . .
B10 B 0.5864(8) 0.4030(4) 0.4172(9) 0.063(3) Uani 1 1 d . U . . .
H10 H 0.593588 0.402460 0.338891 0.076 Uiso 1 1 calc R U . . .


_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
Br1 B13 2.050(9) . ?
Br2 C17 1.890(17) . ?
B4 C1 1.705(15) . ?
B4 B5 1.758(17) . ?
B4 B3 1.79(2) . ?
B4 B9 1.797(18) . ?
B4 B8 1.82(2) . ?
B4 H4 1.1100 . ?
B5 C1 1.708(14) . ?
B5 B9 1.799(18) . ?
B5 B6 1.804(15) . ?
B5 B10 1.826(18) . ?
B5 H5 1.1100 . ?
S1 N1 1.662(7) . ?
S1 C12 1.765(10) . ?
S1 C11 1.779(9) . ?
Cl1_1 C1_1 1.742(9) . ?
Cl2_1 C1_1 1.741(9) . ?
C1_1 H1A_1 0.9800 . ?
C1_1 H1B_1 0.9800 . ?
P1 C21 1.791(9) . ?
P1 C23 1.791(10) . ?
P1 C22 1.809(11) . ?
P1 B13 1.990(10) . ?
F1 C20 1.28(2) . ?
F2 C20 1.31(2) . ?
F3 C20 1.32(2) . ?
B3 C2 1.716(15) . ?
B3 C1 1.737(15) . ?
B3 B8 1.755(19) . ?
B3 B7 1.77(2) . ?
B3 H3 1.1100 . ?
N1 B14 1.418(15) . ?
N1 B13 1.577(13) . ?
C1 B13 1.621(13) . ?
C1 C2 1.673(14) . ?
C1 B6 1.717(12) . ?
N2 C13 1.289(16) . ?
N2 B14 1.379(17) . ?
C2 B14 1.563(15) . ?
C2 B11 1.687(14) . ?
C2 B7 1.702(15) . ?
C2 B6 1.720(14) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C11 H11C 0.9700 . ?
B11 B10 1.755(18) . ?
B11 B12 1.760(17) . ?
B11 B6 1.771(17) . ?
B11 B7 1.781(17) . ?
B11 H11 1.1100 . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C12 H12C 0.9700 . ?
B12 B10 1.761(19) . ?
B12 B8 1.77(2) . ?
B12 B9 1.78(2) . ?
B12 B7 1.81(2) . ?
B12 H12 1.1100 . ?
C13 C14 1.441(18) . ?
C13 C20 1.53(2) . ?
C14 C19 1.384(16) . ?
C14 C15 1.41(2) . ?
C15 C16 1.37(2) . ?
C15 H15 0.9400 . ?
C16 C17 1.40(2) . ?
C16 H16 0.9400 . ?
C17 C18 1.36(2) . ?
C18 C19 1.333(17) . ?
C18 H18 0.9400 . ?
C19 H19 0.9400 . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C21 H21C 0.9700 . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C22 H22C 0.9700 . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C23 H23C 0.9700 . ?
B6 B10 1.774(15) . ?
B6 H6 1.1100 . ?
B7 B8 1.80(2) . ?
B7 H7 1.1100 . ?
B8 B9 1.77(2) . ?
B8 H8 1.1100 . ?
B9 B10 1.819(16) . ?
B9 H9 1.1100 . ?
B10 H10 1.1100 . ?

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
C1 B4 B5 59.1(6) . . ?
C1 B4 B3 59.6(7) . . ?
B5 B4 B3 108.4(9) . . ?
C1 B4 B9 105.3(8) . . ?
B5 B4 B9 60.8(7) . . ?
B3 B4 B9 106.1(11) . . ?
C1 B4 B8 104.2(10) . . ?
B5 B4 B8 107.5(9) . . ?
B3 B4 B8 58.3(8) . . ?
B9 B4 B8 58.7(8) . . ?
C1 B4 H4 124.0 . . ?
B5 B4 H4 120.8 . . ?
B3 B4 H4 122.2 . . ?
B9 B4 H4 122.9 . . ?
B8 B4 H4 123.7 . . ?
C1 B5 B4 58.9(7) . . ?
C1 B5 B9 105.0(9) . . ?
B4 B5 B9 60.7(7) . . ?
C1 B5 B6 58.5(5) . . ?
B4 B5 B6 107.8(9) . . ?
B9 B5 B6 107.1(9) . . ?
C1 B5 B10 103.6(9) . . ?
B4 B5 B10 108.3(10) . . ?
B9 B5 B10 60.2(7) . . ?
B6 B5 B10 58.5(6) . . ?
C1 B5 H5 124.9 . . ?
B4 B5 H5 120.9 . . ?
B9 B5 H5 122.1 . . ?
B6 B5 H5 122.4 . . ?
B10 B5 H5 123.0 . . ?
N1 S1 C12 104.2(4) . . ?
N1 S1 C11 103.8(4) . . ?
C12 S1 C11 102.4(5) . . ?
Cl2_1 C1_1 Cl1_1 109.7(8) . . ?
Cl2_1 C1_1 H1A_1 109.7 . . ?
Cl1_1 C1_1 H1A_1 109.7 . . ?
Cl2_1 C1_1 H1B_1 109.7 . . ?
Cl1_1 C1_1 H1B_1 109.7 . . ?
H1A_1 C1_1 H1B_1 108.2 . . ?
C21 P1 C23 104.9(5) . . ?
C21 P1 C22 103.4(5) . . ?
C23 P1 C22 107.0(6) . . ?
C21 P1 B13 119.8(5) . . ?
C23 P1 B13 110.2(5) . . ?
C22 P1 B13 110.7(5) . . ?
C2 B3 C1 57.9(6) . . ?
C2 B3 B8 105.1(8) . . ?
C1 B3 B8 105.4(10) . . ?
C2 B3 B7 58.5(7) . . ?
C1 B3 B7 106.3(8) . . ?
B8 B3 B7 61.3(8) . . ?
C2 B3 B4 105.2(8) . . ?
C1 B3 B4 57.8(7) . . ?
B8 B3 B4 61.7(9) . . ?
B7 B3 B4 111.1(10) . . ?
C2 B3 H3 124.7 . . ?
C1 B3 H3 124.4 . . ?
B8 B3 H3 122.1 . . ?
B7 B3 H3 120.5 . . ?
B4 B3 H3 121.0 . . ?
B14 N1 B13 114.9(8) . . ?
B14 N1 S1 126.0(7) . . ?
B13 N1 S1 116.6(6) . . ?
B13 C1 C2 106.6(7) . . ?
B13 C1 B4 129.8(8) . . ?
C2 C1 B4 111.0(8) . . ?
B13 C1 B5 130.1(8) . . ?
C2 C1 B5 111.4(7) . . ?
B4 C1 B5 62.0(7) . . ?
B13 C1 B6 112.3(6) . . ?
C2 C1 B6 61.0(6) . . ?
B4 C1 B6 114.6(7) . . ?
B5 C1 B6 63.6(6) . . ?
B13 C1 B3 113.3(7) . . ?
C2 C1 B3 60.4(7) . . ?
B4 C1 B3 62.6(8) . . ?
B5 C1 B3 113.2(8) . . ?
B6 C1 B3 112.7(8) . . ?
C13 N2 B14 152.9(11) . . ?
B14 C2 C1 104.5(8) . . ?
B14 C2 B11 131.3(9) . . ?
C1 C2 B11 110.7(8) . . ?
B14 C2 B7 130.0(10) . . ?
C1 C2 B7 112.3(9) . . ?
B11 C2 B7 63.4(7) . . ?
B14 C2 B3 112.4(8) . . ?
C1 C2 B3 61.7(7) . . ?
B11 C2 B3 113.5(8) . . ?
B7 C2 B3 62.2(8) . . ?
B14 C2 B6 111.3(7) . . ?
C1 C2 B6 60.8(6) . . ?
B11 C2 B6 62.6(6) . . ?
B7 C2 B6 115.8(8) . . ?
B3 C2 B6 113.6(9) . . ?
S1 C11 H11A 109.5 . . ?
S1 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
S1 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C2 B11 B10 106.5(9) . . ?
C2 B11 B12 105.6(9) . . ?
B10 B11 B12 60.2(7) . . ?
C2 B11 B6 59.6(6) . . ?
B10 B11 B6 60.4(7) . . ?
B12 B11 B6 108.4(9) . . ?
C2 B11 B7 58.7(6) . . ?
B10 B11 B7 110.3(10) . . ?
B12 B11 B7 61.4(8) . . ?
B6 B11 B7 109.4(9) . . ?
C2 B11 H11 124.1 . . ?
B10 B11 H11 121.2 . . ?
B12 B11 H11 122.0 . . ?
B6 B11 H11 121.0 . . ?
B7 B11 H11 120.2 . . ?
S1 C12 H12A 109.5 . . ?
S1 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
S1 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
B11 B12 B10 59.8(7) . . ?
B11 B12 B8 107.9(9) . . ?
B10 B12 B8 109.3(10) . . ?
B11 B12 B9 109.0(10) . . ?
B10 B12 B9 61.8(8) . . ?
B8 B12 B9 59.9(9) . . ?
B11 B12 B7 59.9(7) . . ?
B10 B12 B7 108.8(9) . . ?
B8 B12 B7 60.3(9) . . ?
B9 B12 B7 109.0(11) . . ?
B11 B12 H12 121.9 . . ?
B10 B12 H12 120.7 . . ?
B8 B12 H12 121.6 . . ?
B9 B12 H12 120.6 . . ?
B7 B12 H12 121.3 . . ?
N2 C13 C14 124.5(11) . . ?
N2 C13 C20 113.8(15) . . ?
C14 C13 C20 121.6(15) . . ?
N1 B13 C1 103.1(7) . . ?
N1 B13 P1 116.2(6) . . ?
C1 B13 P1 114.1(6) . . ?
N1 B13 Br1 109.8(6) . . ?
C1 B13 Br1 112.4(5) . . ?
P1 B13 Br1 101.5(5) . . ?
C19 C14 C15 117.5(14) . . ?
C19 C14 C13 120.6(13) . . ?
C15 C14 C13 121.9(12) . . ?
N2 B14 N1 128.2(10) . . ?
N2 B14 C2 120.4(11) . . ?
N1 B14 C2 110.9(10) . . ?
C16 C15 C14 119.7(14) . . ?
C16 C15 H15 120.2 . . ?
C14 C15 H15 120.2 . . ?
C15 C16 C17 120.2(17) . . ?
C15 C16 H16 119.9 . . ?
C17 C16 H16 119.9 . . ?
C18 C17 C16 119.5(16) . . ?
C18 C17 Br2 122.5(15) . . ?
C16 C17 Br2 118.0(16) . . ?
C19 C18 C17 120.7(14) . . ?
C19 C18 H18 119.7 . . ?
C17 C18 H18 119.7 . . ?
C18 C19 C14 122.6(14) . . ?
C18 C19 H19 118.7 . . ?
C14 C19 H19 118.7 . . ?
F1 C20 F2 109.0(16) . . ?
F1 C20 F3 108.6(18) . . ?
F2 C20 F3 106.1(19) . . ?
F1 C20 C13 111.7(18) . . ?
F2 C20 C13 112.6(16) . . ?
F3 C20 C13 108.5(14) . . ?
P1 C21 H21A 109.5 . . ?
P1 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
P1 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
P1 C22 H22A 109.5 . . ?
P1 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
P1 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
P1 C23 H23A 109.5 . . ?
P1 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
P1 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C1 B6 C2 58.2(5) . . ?
C1 B6 B11 104.8(7) . . ?
C2 B6 B11 57.8(6) . . ?
C1 B6 B10 105.5(7) . . ?
C2 B6 B10 104.2(7) . . ?
B11 B6 B10 59.3(7) . . ?
C1 B6 B5 58.0(6) . . ?
C2 B6 B5 104.8(7) . . ?
B11 B6 B5 108.1(8) . . ?
B10 B6 B5 61.4(6) . . ?
C1 B6 H6 124.1 . . ?
C2 B6 H6 124.7 . . ?
B11 B6 H6 122.7 . . ?
B10 B6 H6 122.6 . . ?
B5 B6 H6 121.8 . . ?
C2 B7 B3 59.3(7) . . ?
C2 B7 B11 57.9(6) . . ?
B3 B7 B11 106.7(10) . . ?
C2 B7 B8 104.0(11) . . ?
B3 B7 B8 59.0(9) . . ?
B11 B7 B8 105.7(11) . . ?
C2 B7 B12 102.9(9) . . ?
B3 B7 B12 105.6(13) . . ?
B11 B7 B12 58.7(7) . . ?
B8 B7 B12 58.7(9) . . ?
C2 B7 H7 124.9 . . ?
B3 B7 H7 122.2 . . ?
B11 B7 H7 122.8 . . ?
B8 B7 H7 123.5 . . ?
B12 B7 H7 124.1 . . ?
B3 B8 B12 107.9(9) . . ?
B3 B8 B9 108.6(10) . . ?
B12 B8 B9 60.4(8) . . ?
B3 B8 B7 59.6(8) . . ?
B12 B8 B7 60.9(8) . . ?
B9 B8 B7 109.9(9) . . ?
B3 B8 B4 60.1(8) . . ?
B12 B8 B4 107.9(10) . . ?
B9 B8 B4 60.1(8) . . ?
B7 B8 B4 108.4(9) . . ?
B3 B8 H8 122.0 . . ?
B12 B8 H8 121.6 . . ?
B9 B8 H8 120.7 . . ?
B7 B8 H8 120.8 . . ?
B4 B8 H8 121.9 . . ?
B8 B9 B12 59.7(9) . . ?
B8 B9 B4 61.1(8) . . ?
B12 B9 B4 108.1(10) . . ?
B8 B9 B5 107.6(9) . . ?
B12 B9 B5 107.4(9) . . ?
B4 B9 B5 58.5(7) . . ?
B8 B9 B10 106.5(10) . . ?
B12 B9 B10 58.6(7) . . ?
B4 B9 B10 107.0(8) . . ?
B5 B9 B10 60.6(7) . . ?
B8 B9 H9 121.8 . . ?
B12 B9 H9 122.2 . . ?
B4 B9 H9 121.8 . . ?
B5 B9 H9 122.1 . . ?
B10 B9 H9 122.7 . . ?
B11 B10 B12 60.1(7) . . ?
B11 B10 B6 60.2(7) . . ?
B12 B10 B6 108.2(8) . . ?
B11 B10 B9 107.5(9) . . ?
B12 B10 B9 59.6(8) . . ?
B6 B10 B9 107.6(7) . . ?
B11 B10 B5 107.7(8) . . ?
B12 B10 B5 107.0(8) . . ?
B6 B10 B5 60.1(6) . . ?
B9 B10 B5 59.2(7) . . ?
B11 B10 H10 121.7 . . ?
B12 B10 H10 121.9 . . ?
B6 B10 H10 121.5 . . ?
B9 B10 H10 122.4 . . ?
B5 B10 H10 122.3 . . ?

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
B3 B4 B5 C1 -34.8(8) . . . . ?
B9 B4 B5 C1 -133.3(10) . . . . ?
B8 B4 B5 C1 -96.4(10) . . . . ?
C1 B4 B5 B9 133.3(10) . . . . ?
B3 B4 B5 B9 98.5(11) . . . . ?
B8 B4 B5 B9 36.9(9) . . . . ?
C1 B4 B5 B6 33.3(7) . . . . ?
B3 B4 B5 B6 -1.5(12) . . . . ?
B9 B4 B5 B6 -100.0(10) . . . . ?
B8 B4 B5 B6 -63.1(11) . . . . ?
C1 B4 B5 B10 95.2(9) . . . . ?
B3 B4 B5 B10 60.4(10) . . . . ?
B9 B4 B5 B10 -38.1(9) . . . . ?
B8 B4 B5 B10 -1.2(11) . . . . ?
C1 B4 B3 C2 -34.9(7) . . . . ?
B5 B4 B3 C2 -0.3(12) . . . . ?
B9 B4 B3 C2 63.7(10) . . . . ?
B8 B4 B3 C2 99.3(9) . . . . ?
B5 B4 B3 C1 34.6(8) . . . . ?
B9 B4 B3 C1 98.5(8) . . . . ?
B8 B4 B3 C1 134.1(8) . . . . ?
C1 B4 B3 B8 -134.1(8) . . . . ?
B5 B4 B3 B8 -99.6(9) . . . . ?
B9 B4 B3 B8 -35.6(8) . . . . ?
C1 B4 B3 B7 -96.5(8) . . . . ?
B5 B4 B3 B7 -61.9(11) . . . . ?
B9 B4 B3 B7 2.1(11) . . . . ?
B8 B4 B3 B7 37.7(8) . . . . ?
C12 S1 N1 B14 54.3(8) . . . . ?
C11 S1 N1 B14 -52.5(9) . . . . ?
C12 S1 N1 B13 -144.3(6) . . . . ?
C11 S1 N1 B13 108.9(7) . . . . ?
B5 B4 C1 B13 120.4(11) . . . . ?
B3 B4 C1 B13 -98.5(11) . . . . ?
B9 B4 C1 B13 161.6(10) . . . . ?
B8 B4 C1 B13 -137.5(10) . . . . ?
B5 B4 C1 C2 -103.8(8) . . . . ?
B3 B4 C1 C2 37.3(8) . . . . ?
B9 B4 C1 C2 -62.7(11) . . . . ?
B8 B4 C1 C2 -1.7(10) . . . . ?
B3 B4 C1 B5 141.1(9) . . . . ?
B9 B4 C1 B5 41.2(9) . . . . ?
B8 B4 C1 B5 102.1(9) . . . . ?
B5 B4 C1 B6 -37.2(9) . . . . ?
B3 B4 C1 B6 104.0(9) . . . . ?
B9 B4 C1 B6 4.0(13) . . . . ?
B8 B4 C1 B6 64.9(11) . . . . ?
B5 B4 C1 B3 -141.1(9) . . . . ?
B9 B4 C1 B3 -100.0(11) . . . . ?
B8 B4 C1 B3 -39.0(8) . . . . ?
B4 B5 C1 B13 -120.0(11) . . . . ?
B9 B5 C1 B13 -161.1(8) . . . . ?
B6 B5 C1 B13 97.8(9) . . . . ?
B10 B5 C1 B13 136.6(9) . . . . ?
B4 B5 C1 C2 103.1(9) . . . . ?
B9 B5 C1 C2 62.1(9) . . . . ?
B6 B5 C1 C2 -39.0(7) . . . . ?
B10 B5 C1 C2 -0.3(9) . . . . ?
B9 B5 C1 B4 -41.1(9) . . . . ?
B6 B5 C1 B4 -142.2(9) . . . . ?
B10 B5 C1 B4 -103.4(10) . . . . ?
B4 B5 C1 B6 142.2(9) . . . . ?
B9 B5 C1 B6 101.1(9) . . . . ?
B10 B5 C1 B6 38.8(7) . . . . ?
B4 B5 C1 B3 37.3(9) . . . . ?
B9 B5 C1 B3 -3.8(11) . . . . ?
B6 B5 C1 B3 -104.9(9) . . . . ?
B10 B5 C1 B3 -66.1(9) . . . . ?
C2 B3 C1 B13 -96.4(8) . . . . ?
B8 B3 C1 B13 165.1(8) . . . . ?
B7 B3 C1 B13 -130.9(9) . . . . ?
B4 B3 C1 B13 124.2(9) . . . . ?
B8 B3 C1 C2 -98.4(9) . . . . ?
B7 B3 C1 C2 -34.4(9) . . . . ?
B4 B3 C1 C2 -139.4(8) . . . . ?
C2 B3 C1 B4 139.4(8) . . . . ?
B8 B3 C1 B4 40.9(9) . . . . ?
B7 B3 C1 B4 105.0(11) . . . . ?
C2 B3 C1 B5 102.3(8) . . . . ?
B8 B3 C1 B5 3.9(12) . . . . ?
B7 B3 C1 B5 67.9(11) . . . . ?
B4 B3 C1 B5 -37.1(8) . . . . ?
C2 B3 C1 B6 32.5(7) . . . . ?
B8 B3 C1 B6 -65.9(11) . . . . ?
B7 B3 C1 B6 -1.9(12) . . . . ?
B4 B3 C1 B6 -106.9(8) . . . . ?
B13 C1 C2 B14 -0.2(8) . . . . ?
B4 C1 C2 B14 -146.2(8) . . . . ?
B5 C1 C2 B14 146.7(7) . . . . ?
B6 C1 C2 B14 106.6(7) . . . . ?
B3 C1 C2 B14 -108.0(8) . . . . ?
B13 C1 C2 B11 -145.9(7) . . . . ?
B4 C1 C2 B11 68.0(9) . . . . ?
B5 C1 C2 B11 1.0(10) . . . . ?
B6 C1 C2 B11 -39.2(7) . . . . ?
B3 C1 C2 B11 106.3(9) . . . . ?
B13 C1 C2 B7 145.3(7) . . . . ?
B4 C1 C2 B7 -0.8(10) . . . . ?
B5 C1 C2 B7 -67.8(9) . . . . ?
B6 C1 C2 B7 -108.0(8) . . . . ?
B3 C1 C2 B7 37.5(8) . . . . ?
B13 C1 C2 B3 107.8(8) . . . . ?
B4 C1 C2 B3 -38.2(8) . . . . ?
B5 C1 C2 B3 -105.3(8) . . . . ?
B6 C1 C2 B3 -145.5(8) . . . . ?
B13 C1 C2 B6 -106.7(7) . . . . ?
B4 C1 C2 B6 107.2(8) . . . . ?
B5 C1 C2 B6 40.2(7) . . . . ?
B3 C1 C2 B6 145.5(8) . . . . ?
C1 B3 C2 B14 94.9(9) . . . . ?
B8 B3 C2 B14 -166.2(10) . . . . ?
B7 B3 C2 B14 -124.6(11) . . . . ?
B4 B3 C2 B14 129.7(10) . . . . ?
B8 B3 C2 C1 99.0(11) . . . . ?
B7 B3 C2 C1 140.5(10) . . . . ?
B4 B3 C2 C1 34.8(7) . . . . ?
C1 B3 C2 B11 -101.8(9) . . . . ?
B8 B3 C2 B11 -2.8(13) . . . . ?
B7 B3 C2 B11 38.7(10) . . . . ?
B4 B3 C2 B11 -67.0(11) . . . . ?
C1 B3 C2 B7 -140.5(10) . . . . ?
B8 B3 C2 B7 -41.5(10) . . . . ?
B4 B3 C2 B7 -105.7(11) . . . . ?
C1 B3 C2 B6 -32.7(7) . . . . ?
B8 B3 C2 B6 66.3(12) . . . . ?
B7 B3 C2 B6 107.8(10) . . . . ?
B4 B3 C2 B6 2.1(11) . . . . ?
B14 C2 B11 B10 -134.7(11) . . . . ?
C1 C2 B11 B10 -1.2(10) . . . . ?
B7 C2 B11 B10 104.1(11) . . . . ?
B3 C2 B11 B10 65.9(11) . . . . ?
B6 C2 B11 B10 -39.6(7) . . . . ?
B14 C2 B11 B12 162.4(11) . . . . ?
C1 C2 B11 B12 -64.1(10) . . . . ?
B7 C2 B11 B12 41.3(11) . . . . ?
B3 C2 B11 B12 3.0(13) . . . . ?
B6 C2 B11 B12 -102.5(10) . . . . ?
B14 C2 B11 B6 -95.1(11) . . . . ?
C1 C2 B11 B6 38.4(7) . . . . ?
B7 C2 B11 B6 143.7(10) . . . . ?
B3 C2 B11 B6 105.5(10) . . . . ?
B14 C2 B11 B7 121.2(14) . . . . ?
C1 C2 B11 B7 -105.3(10) . . . . ?
B3 C2 B11 B7 -38.2(11) . . . . ?
B6 C2 B11 B7 -143.7(10) . . . . ?
C2 B11 B12 B10 100.3(9) . . . . ?
B6 B11 B12 B10 37.8(8) . . . . ?
B7 B11 B12 B10 140.3(11) . . . . ?
C2 B11 B12 B8 -2.0(13) . . . . ?
B10 B11 B12 B8 -102.3(11) . . . . ?
B6 B11 B12 B8 -64.6(12) . . . . ?
B7 B11 B12 B8 38.0(11) . . . . ?
C2 B11 B12 B9 61.5(11) . . . . ?
B10 B11 B12 B9 -38.8(8) . . . . ?
B6 B11 B12 B9 -1.0(11) . . . . ?
B7 B11 B12 B9 101.5(11) . . . . ?
C2 B11 B12 B7 -39.9(9) . . . . ?
B10 B11 B12 B7 -140.3(11) . . . . ?
B6 B11 B12 B7 -102.5(10) . . . . ?
B14 N2 C13 C14 30(3) . . . . ?
B14 N2 C13 C20 -153(2) . . . . ?
B14 N1 B13 C1 -2.6(9) . . . . ?
S1 N1 B13 C1 -166.1(5) . . . . ?
B14 N1 B13 P1 -128.2(7) . . . . ?
S1 N1 B13 P1 68.3(7) . . . . ?
B14 N1 B13 Br1 117.4(7) . . . . ?
S1 N1 B13 Br1 -46.1(7) . . . . ?
C2 C1 B13 N1 1.5(7) . . . . ?
B4 C1 B13 N1 138.7(10) . . . . ?
B5 C1 B13 N1 -136.9(8) . . . . ?
B6 C1 B13 N1 -63.3(8) . . . . ?
B3 C1 B13 N1 65.9(9) . . . . ?
C2 C1 B13 P1 128.5(6) . . . . ?
B4 C1 B13 P1 -94.3(11) . . . . ?
B5 C1 B13 P1 -9.9(11) . . . . ?
B6 C1 B13 P1 63.6(9) . . . . ?
B3 C1 B13 P1 -167.2(7) . . . . ?
C2 C1 B13 Br1 -116.6(6) . . . . ?
B4 C1 B13 Br1 20.6(13) . . . . ?
B5 C1 B13 Br1 105.0(8) . . . . ?
B6 C1 B13 Br1 178.5(6) . . . . ?
B3 C1 B13 Br1 -52.3(10) . . . . ?
N2 C13 C14 C19 10.0(19) . . . . ?
C20 C13 C14 C19 -166.7(14) . . . . ?
N2 C13 C14 C15 -170.5(16) . . . . ?
C20 C13 C14 C15 13(2) . . . . ?
C13 N2 B14 N1 -134(2) . . . . ?
C13 N2 B14 C2 55(3) . . . . ?
B13 N1 B14 N2 -169.1(10) . . . . ?
S1 N1 B14 N2 -7.4(15) . . . . ?
B13 N1 B14 C2 2.7(10) . . . . ?
S1 N1 B14 C2 164.4(6) . . . . ?
C1 C2 B14 N2 171.1(9) . . . . ?
B11 C2 B14 N2 -53.4(15) . . . . ?
B7 C2 B14 N2 34.3(16) . . . . ?
B3 C2 B14 N2 106.1(12) . . . . ?
B6 C2 B14 N2 -125.1(10) . . . . ?
C1 C2 B14 N1 -1.4(9) . . . . ?
B11 C2 B14 N1 134.1(11) . . . . ?
B7 C2 B14 N1 -138.2(11) . . . . ?
B3 C2 B14 N1 -66.4(11) . . . . ?
B6 C2 B14 N1 62.4(10) . . . . ?
C19 C14 C15 C16 0(3) . . . . ?
C13 C14 C15 C16 -180.0(19) . . . . ?
C14 C15 C16 C17 -1(4) . . . . ?
C15 C16 C17 C18 2(3) . . . . ?
C15 C16 C17 Br2 -177.7(19) . . . . ?
C16 C17 C18 C19 -2(3) . . . . ?
Br2 C17 C18 C19 178.2(11) . . . . ?
C17 C18 C19 C14 0(2) . . . . ?
C15 C14 C19 C18 1(2) . . . . ?
C13 C14 C19 C18 -179.4(12) . . . . ?
N2 C13 C20 F1 -126.2(16) . . . . ?
C14 C13 C20 F1 51(2) . . . . ?
N2 C13 C20 F2 -3(2) . . . . ?
C14 C13 C20 F2 173.9(15) . . . . ?
N2 C13 C20 F3 114.0(18) . . . . ?
C14 C13 C20 F3 -69(2) . . . . ?
B13 C1 B6 C2 97.2(8) . . . . ?
B4 C1 B6 C2 -101.3(9) . . . . ?
B5 C1 B6 C2 -137.9(8) . . . . ?
B3 C1 B6 C2 -32.3(8) . . . . ?
B13 C1 B6 B11 132.8(8) . . . . ?
C2 C1 B6 B11 35.6(7) . . . . ?
B4 C1 B6 B11 -65.7(11) . . . . ?
B5 C1 B6 B11 -102.3(8) . . . . ?
B3 C1 B6 B11 3.3(10) . . . . ?
B13 C1 B6 B10 -165.5(8) . . . . ?
C2 C1 B6 B10 97.3(8) . . . . ?
B4 C1 B6 B10 -4.0(12) . . . . ?
B5 C1 B6 B10 -40.6(8) . . . . ?
B3 C1 B6 B10 65.0(10) . . . . ?
B13 C1 B6 B5 -124.9(9) . . . . ?
C2 C1 B6 B5 137.9(8) . . . . ?
B4 C1 B6 B5 36.6(9) . . . . ?
B3 C1 B6 B5 105.6(9) . . . . ?
B14 C2 B6 C1 -95.1(9) . . . . ?
B11 C2 B6 C1 138.3(8) . . . . ?
B7 C2 B6 C1 102.3(10) . . . . ?
B3 C2 B6 C1 33.0(7) . . . . ?
B14 C2 B6 B11 126.6(10) . . . . ?
C1 C2 B6 B11 -138.3(8) . . . . ?
B7 C2 B6 B11 -36.0(10) . . . . ?
B3 C2 B6 B11 -105.2(9) . . . . ?
B14 C2 B6 B10 165.2(9) . . . . ?
C1 C2 B6 B10 -99.7(7) . . . . ?
B11 C2 B6 B10 38.6(8) . . . . ?
B7 C2 B6 B10 2.6(12) . . . . ?
B3 C2 B6 B10 -66.6(10) . . . . ?
B14 C2 B6 B5 -131.2(9) . . . . ?
C1 C2 B6 B5 -36.0(7) . . . . ?
B11 C2 B6 B5 102.3(8) . . . . ?
B7 C2 B6 B5 66.3(11) . . . . ?
B3 C2 B6 B5 -3.0(10) . . . . ?
C2 B11 B6 C1 -35.8(7) . . . . ?
B10 B11 B6 C1 99.5(7) . . . . ?
B12 B11 B6 C1 61.8(9) . . . . ?
B7 B11 B6 C1 -3.4(11) . . . . ?
B10 B11 B6 C2 135.3(8) . . . . ?
B12 B11 B6 C2 97.7(9) . . . . ?
B7 B11 B6 C2 32.4(8) . . . . ?
C2 B11 B6 B10 -135.3(8) . . . . ?
B12 B11 B6 B10 -37.7(8) . . . . ?
B7 B11 B6 B10 -102.9(10) . . . . ?
C2 B11 B6 B5 -96.4(7) . . . . ?
B10 B11 B6 B5 38.9(7) . . . . ?
B12 B11 B6 B5 1.2(10) . . . . ?
B7 B11 B6 B5 -64.0(10) . . . . ?
B4 B5 B6 C1 -33.5(7) . . . . ?
B9 B5 B6 C1 -97.4(9) . . . . ?
B10 B5 B6 C1 -134.5(8) . . . . ?
C1 B5 B6 C2 36.1(7) . . . . ?
B4 B5 B6 C2 2.6(10) . . . . ?
B9 B5 B6 C2 -61.3(9) . . . . ?
B10 B5 B6 C2 -98.3(8) . . . . ?
C1 B5 B6 B11 96.5(7) . . . . ?
B4 B5 B6 B11 63.0(9) . . . . ?
B9 B5 B6 B11 -0.9(10) . . . . ?
B10 B5 B6 B11 -37.9(7) . . . . ?
C1 B5 B6 B10 134.5(8) . . . . ?
B4 B5 B6 B10 101.0(10) . . . . ?
B9 B5 B6 B10 37.0(7) . . . . ?
B14 C2 B7 B3 97.0(13) . . . . ?
C1 C2 B7 B3 -37.2(9) . . . . ?
B11 C2 B7 B3 -140.1(11) . . . . ?
B6 C2 B7 B3 -104.4(10) . . . . ?
B14 C2 B7 B11 -122.9(12) . . . . ?
C1 C2 B7 B11 102.9(9) . . . . ?
B3 C2 B7 B11 140.1(11) . . . . ?
B6 C2 B7 B11 35.7(9) . . . . ?
B14 C2 B7 B8 137.1(11) . . . . ?
C1 C2 B7 B8 2.9(10) . . . . ?
B11 C2 B7 B8 -100.0(10) . . . . ?
B3 C2 B7 B8 40.1(9) . . . . ?
B6 C2 B7 B8 -64.3(11) . . . . ?
B14 C2 B7 B12 -162.3(11) . . . . ?
C1 C2 B7 B12 63.4(11) . . . . ?
B11 C2 B7 B12 -39.4(9) . . . . ?
B3 C2 B7 B12 100.7(12) . . . . ?
B6 C2 B7 B12 -3.7(14) . . . . ?
C1 B3 B7 C2 34.2(8) . . . . ?
B8 B3 B7 C2 133.2(10) . . . . ?
B4 B3 B7 C2 95.4(9) . . . . ?
C2 B3 B7 B11 -34.5(8) . . . . ?
C1 B3 B7 B11 -0.4(13) . . . . ?
B8 B3 B7 B11 98.6(11) . . . . ?
B4 B3 B7 B11 60.8(11) . . . . ?
C2 B3 B7 B8 -133.2(10) . . . . ?
C1 B3 B7 B8 -99.0(10) . . . . ?
B4 B3 B7 B8 -37.8(9) . . . . ?
C2 B3 B7 B12 -95.9(9) . . . . ?
C1 B3 B7 B12 -61.8(11) . . . . ?
B8 B3 B7 B12 37.2(9) . . . . ?
B4 B3 B7 B12 -0.6(11) . . . . ?
B10 B11 B7 C2 -97.4(10) . . . . ?
B12 B11 B7 C2 -133.6(11) . . . . ?
B6 B11 B7 C2 -32.7(9) . . . . ?
C2 B11 B7 B3 35.2(9) . . . . ?
B10 B11 B7 B3 -62.3(12) . . . . ?
B12 B11 B7 B3 -98.5(12) . . . . ?
B6 B11 B7 B3 2.4(13) . . . . ?
C2 B11 B7 B8 96.9(10) . . . . ?
B10 B11 B7 B8 -0.5(12) . . . . ?
B12 B11 B7 B8 -36.8(9) . . . . ?
B6 B11 B7 B8 64.1(10) . . . . ?
C2 B11 B7 B12 133.6(11) . . . . ?
B10 B11 B7 B12 36.2(9) . . . . ?
B6 B11 B7 B12 100.9(10) . . . . ?
B11 B12 B7 C2 39.0(9) . . . . ?
B10 B12 B7 C2 3.3(14) . . . . ?
B8 B12 B7 C2 -98.7(11) . . . . ?
B9 B12 B7 C2 -62.5(12) . . . . ?
B11 B12 B7 B3 100.3(9) . . . . ?
B10 B12 B7 B3 64.6(11) . . . . ?
B8 B12 B7 B3 -37.3(9) . . . . ?
B9 B12 B7 B3 -1.2(11) . . . . ?
B10 B12 B7 B11 -35.7(10) . . . . ?
B8 B12 B7 B11 -137.6(11) . . . . ?
B9 B12 B7 B11 -101.4(10) . . . . ?
B11 B12 B7 B8 137.6(11) . . . . ?
B10 B12 B7 B8 102.0(11) . . . . ?
B9 B12 B7 B8 36.2(9) . . . . ?
C2 B3 B8 B12 1.4(14) . . . . ?
C1 B3 B8 B12 61.7(13) . . . . ?
B7 B3 B8 B12 -38.7(10) . . . . ?
B4 B3 B8 B12 100.7(11) . . . . ?
C2 B3 B8 B9 -62.6(13) . . . . ?
C1 B3 B8 B9 -2.3(12) . . . . ?
B7 B3 B8 B9 -102.7(10) . . . . ?
B4 B3 B8 B9 36.8(9) . . . . ?
C2 B3 B8 B7 40.1(9) . . . . ?
C1 B3 B8 B7 100.4(9) . . . . ?
B4 B3 B8 B7 139.5(9) . . . . ?
C2 B3 B8 B4 -99.3(9) . . . . ?
C1 B3 B8 B4 -39.1(8) . . . . ?
B7 B3 B8 B4 -139.5(9) . . . . ?
B11 B12 B8 B3 0.4(15) . . . . ?
B10 B12 B8 B3 -63.1(14) . . . . ?
B9 B12 B8 B3 -101.7(12) . . . . ?
B7 B12 B8 B3 38.1(10) . . . . ?
B11 B12 B8 B9 102.1(10) . . . . ?
B10 B12 B8 B9 38.7(9) . . . . ?
B7 B12 B8 B9 139.8(9) . . . . ?
B11 B12 B8 B7 -37.8(9) . . . . ?
B10 B12 B8 B7 -101.2(10) . . . . ?
B9 B12 B8 B7 -139.8(9) . . . . ?
B11 B12 B8 B4 63.8(13) . . . . ?
B10 B12 B8 B4 0.4(13) . . . . ?
B9 B12 B8 B4 -38.3(9) . . . . ?
B7 B12 B8 B4 101.6(10) . . . . ?
C2 B7 B8 B3 -40.3(8) . . . . ?
B11 B7 B8 B3 -100.3(9) . . . . ?
B12 B7 B8 B3 -137.1(10) . . . . ?
C2 B7 B8 B12 96.8(9) . . . . ?
B3 B7 B8 B12 137.1(10) . . . . ?
B11 B7 B8 B12 36.8(9) . . . . ?
C2 B7 B8 B9 60.2(11) . . . . ?
B3 B7 B8 B9 100.4(11) . . . . ?
B11 B7 B8 B9 0.1(12) . . . . ?
B12 B7 B8 B9 -36.6(9) . . . . ?
C2 B7 B8 B4 -3.9(11) . . . . ?
B3 B7 B8 B4 36.4(8) . . . . ?
B11 B7 B8 B4 -63.9(11) . . . . ?
B12 B7 B8 B4 -100.7(10) . . . . ?
C1 B4 B8 B3 39.7(7) . . . . ?
B5 B4 B8 B3 101.3(9) . . . . ?
B9 B4 B8 B3 139.1(9) . . . . ?
C1 B4 B8 B12 -61.0(11) . . . . ?
B5 B4 B8 B12 0.5(12) . . . . ?
B3 B4 B8 B12 -100.7(10) . . . . ?
B9 B4 B8 B12 38.4(9) . . . . ?
C1 B4 B8 B9 -99.4(9) . . . . ?
B5 B4 B8 B9 -37.9(8) . . . . ?
B3 B4 B8 B9 -139.1(9) . . . . ?
C1 B4 B8 B7 3.5(11) . . . . ?
B5 B4 B8 B7 65.0(12) . . . . ?
B3 B4 B8 B7 -36.2(8) . . . . ?
B9 B4 B8 B7 102.9(10) . . . . ?
B3 B8 B9 B12 100.4(10) . . . . ?
B7 B8 B9 B12 36.8(9) . . . . ?
B4 B8 B9 B12 137.2(9) . . . . ?
B3 B8 B9 B4 -36.8(9) . . . . ?
B12 B8 B9 B4 -137.2(9) . . . . ?
B7 B8 B9 B4 -100.3(10) . . . . ?
B3 B8 B9 B5 0.1(13) . . . . ?
B12 B8 B9 B5 -100.3(9) . . . . ?
B7 B8 B9 B5 -63.4(12) . . . . ?
B4 B8 B9 B5 36.9(8) . . . . ?
B3 B8 B9 B10 63.8(12) . . . . ?
B12 B8 B9 B10 -36.6(8) . . . . ?
B7 B8 B9 B10 0.3(12) . . . . ?
B4 B8 B9 B10 100.6(9) . . . . ?
B11 B12 B9 B8 -100.1(10) . . . . ?
B10 B12 B9 B8 -138.0(9) . . . . ?
B7 B12 B9 B8 -36.3(8) . . . . ?
B11 B12 B9 B4 -61.3(11) . . . . ?
B10 B12 B9 B4 -99.2(9) . . . . ?
B8 B12 B9 B4 38.8(8) . . . . ?
B7 B12 B9 B4 2.5(11) . . . . ?
B11 B12 B9 B5 0.4(12) . . . . ?
B10 B12 B9 B5 -37.5(8) . . . . ?
B8 B12 B9 B5 100.6(9) . . . . ?
B7 B12 B9 B5 64.2(11) . . . . ?
B11 B12 B9 B10 37.9(8) . . . . ?
B8 B12 B9 B10 138.0(9) . . . . ?
B7 B12 B9 B10 101.7(9) . . . . ?
C1 B4 B9 B8 97.6(11) . . . . ?
B5 B4 B9 B8 137.9(10) . . . . ?
B3 B4 B9 B8 35.4(8) . . . . ?
C1 B4 B9 B12 59.4(12) . . . . ?
B5 B4 B9 B12 99.7(10) . . . . ?
B3 B4 B9 B12 -2.7(11) . . . . ?
B8 B4 B9 B12 -38.1(9) . . . . ?
C1 B4 B9 B5 -40.3(8) . . . . ?
B3 B4 B9 B5 -102.5(9) . . . . ?
B8 B4 B9 B5 -137.9(10) . . . . ?
C1 B4 B9 B10 -2.3(14) . . . . ?
B5 B4 B9 B10 38.0(9) . . . . ?
B3 B4 B9 B10 -64.5(11) . . . . ?
B8 B4 B9 B10 -99.9(11) . . . . ?
C1 B5 B9 B8 2.1(11) . . . . ?
B4 B5 B9 B8 -38.0(10) . . . . ?
B6 B5 B9 B8 63.2(10) . . . . ?
B10 B5 B9 B8 99.5(10) . . . . ?
C1 B5 B9 B12 -60.8(10) . . . . ?
B4 B5 B9 B12 -100.9(11) . . . . ?
B6 B5 B9 B12 0.3(11) . . . . ?
B10 B5 B9 B12 36.6(8) . . . . ?
C1 B5 B9 B4 40.2(9) . . . . ?
B6 B5 B9 B4 101.2(10) . . . . ?
B10 B5 B9 B4 137.5(10) . . . . ?
C1 B5 B9 B10 -97.3(8) . . . . ?
B4 B5 B9 B10 -137.5(10) . . . . ?
B6 B5 B9 B10 -36.3(7) . . . . ?
C2 B11 B10 B12 -98.8(9) . . . . ?
B6 B11 B10 B12 -138.1(9) . . . . ?
B7 B11 B10 B12 -36.7(9) . . . . ?
C2 B11 B10 B6 39.3(7) . . . . ?
B12 B11 B10 B6 138.1(9) . . . . ?
B7 B11 B10 B6 101.3(9) . . . . ?
C2 B11 B10 B9 -61.4(10) . . . . ?
B12 B11 B10 B9 37.4(8) . . . . ?
B6 B11 B10 B9 -100.6(8) . . . . ?
B7 B11 B10 B9 0.7(11) . . . . ?
C2 B11 B10 B5 1.0(10) . . . . ?
B12 B11 B10 B5 99.8(9) . . . . ?
B6 B11 B10 B5 -38.2(7) . . . . ?
B7 B11 B10 B5 63.1(10) . . . . ?
B8 B12 B10 B11 99.9(10) . . . . ?
B9 B12 B10 B11 137.8(9) . . . . ?
B7 B12 B10 B11 35.7(10) . . . . ?
B11 B12 B10 B6 -37.6(8) . . . . ?
B8 B12 B10 B6 62.3(11) . . . . ?
B9 B12 B10 B6 100.1(9) . . . . ?
B7 B12 B10 B6 -1.9(13) . . . . ?
B11 B12 B10 B9 -137.8(9) . . . . ?
B8 B12 B10 B9 -37.8(9) . . . . ?
B7 B12 B10 B9 -102.0(11) . . . . ?
B11 B12 B10 B5 -101.0(9) . . . . ?
B8 B12 B10 B5 -1.1(12) . . . . ?
B9 B12 B10 B5 36.7(8) . . . . ?
B7 B12 B10 B5 -65.3(12) . . . . ?
C1 B6 B10 B11 -98.3(8) . . . . ?
C2 B6 B10 B11 -37.8(7) . . . . ?
B5 B6 B10 B11 -137.2(8) . . . . ?
C1 B6 B10 B12 -60.7(11) . . . . ?
C2 B6 B10 B12 -0.3(11) . . . . ?
B11 B6 B10 B12 37.6(8) . . . . ?
B5 B6 B10 B12 -99.6(9) . . . . ?
C1 B6 B10 B9 2.2(11) . . . . ?
C2 B6 B10 B9 62.7(11) . . . . ?
B11 B6 B10 B9 100.5(10) . . . . ?
B5 B6 B10 B9 -36.7(9) . . . . ?
C1 B6 B10 B5 38.9(8) . . . . ?
C2 B6 B10 B5 99.3(8) . . . . ?
B11 B6 B10 B5 137.2(8) . . . . ?
B8 B9 B10 B11 -0.6(11) . . . . ?
B12 B9 B10 B11 -37.7(8) . . . . ?
B4 B9 B10 B11 63.5(12) . . . . ?
B5 B9 B10 B11 100.6(9) . . . . ?
B8 B9 B10 B12 37.0(9) . . . . ?
B4 B9 B10 B12 101.2(11) . . . . ?
B5 B9 B10 B12 138.2(9) . . . . ?
B8 B9 B10 B6 -64.1(11) . . . . ?
B12 B9 B10 B6 -101.2(9) . . . . ?
B4 B9 B10 B6 0.0(13) . . . . ?
B5 B9 B10 B6 37.1(8) . . . . ?
B8 B9 B10 B5 -101.2(9) . . . . ?
B12 B9 B10 B5 -138.2(9) . . . . ?
B4 B9 B10 B5 -37.0(9) . . . . ?
C1 B5 B10 B11 -0.5(10) . . . . ?
B4 B5 B10 B11 -61.8(10) . . . . ?
B9 B5 B10 B11 -100.2(9) . . . . ?
B6 B5 B10 B11 38.3(7) . . . . ?
C1 B5 B10 B12 62.8(9) . . . . ?
B4 B5 B10 B12 1.4(11) . . . . ?
B9 B5 B10 B12 -36.9(9) . . . . ?
B6 B5 B10 B12 101.5(9) . . . . ?
C1 B5 B10 B6 -38.8(6) . . . . ?
B4 B5 B10 B6 -100.1(9) . . . . ?
B9 B5 B10 B6 -138.5(9) . . . . ?
C1 B5 B10 B9 99.7(9) . . . . ?
B4 B5 B10 B9 38.4(9) . . . . ?
B6 B5 B10 B9 138.5(9) . . . . ?

_refine_diff_density_max         0.643
_refine_diff_density_min         -0.671
_refine_diff_density_rms         0.114




_vrf_PLAT341_4                   
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............      0.025 Ang.  
RESPONSE: This is due to relatively poor crystal quality
;
# end Validation Reply Form

