# Electronic Supplementary Material (ESI) for Physical Chemistry Chemical Physics.
# This journal is © the Owner Societies 2023

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

data_JCSBDS2
_database_code_depnum_ccdc_archive 'CCDC 2236113'
loop_
_audit_author_name
_audit_author_address
'Guillermo Zaragoza Verez'
;Universidad de Santiago de Compostela
Spain
;
_audit_update_record             
;
2023-01-13 deposited with the CCDC.	2023-04-04 downloaded from the CCDC.
;

_audit_creation_date             2022-09-29T09:29:06-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.5
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

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

_chemical_formula_moiety         'C19 H18 B F3 N2 S'
_chemical_formula_sum            'C19 H18 B F3 N2 S'
_chemical_formula_weight         374.22

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

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_Int_Tables_number      2
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   7.3747(4)
_cell_length_b                   8.7258(4)
_cell_length_c                   13.7648(7)
_cell_angle_alpha                80.5679(15)
_cell_angle_beta                 82.5851(15)
_cell_angle_gamma                86.1805(15)
_cell_volume                     865.55(8)
_cell_formula_units_Z            2
_cell_measurement_temperature    250(2)
_cell_measurement_reflns_used    9895
_cell_measurement_theta_min      2.60
_cell_measurement_theta_max      26.99
_cell_measurement_wavelength     0.71073

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       plate
_exptl_crystal_colour            Red
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.07
_exptl_crystal_density_diffrn    1.436
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             388

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

_exptl_absorpt_coefficient_mu    0.222
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'BRUKER SADABS-2016/2'
_exptl_absorpt_correction_T_min  0.9257
_exptl_absorpt_correction_T_max  0.9588
_shelx_estimated_absorpt_T_min   0.959
_shelx_estimated_absorpt_T_max   0.985

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_ambient_temperature      250(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_probe          x-ray
_diffrn_radiation_monochromator  'Incoatec multilayer mirror'
_diffrn_source                   'INCOATEC microfocus sealed tube'
_diffrn_source_type              'Incoatec I\mS 3.0'
_diffrn_measurement_device_type  'Bruker D8 VENTURE PHOTON III-14'
_diffrn_measurement_method       'omega and phi'
_diffrn_detector_area_resol_mean 7.3910
_diffrn_standards_number         0
_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_diffrn_reflns_av_R_equivalents  0.0292
_diffrn_reflns_av_unetI/netI     0.0161
_diffrn_reflns_number            29732
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         2.788
_diffrn_reflns_theta_max         27.103
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_reflns_Friedel_coverage         0
_reflns_number_total             3806
_reflns_number_gt                3265
_reflns_threshold_expression     'I > 2σ(I)'

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       'APPEX3v2022.1-1 (BRUKER AXS, 2021)'
_computing_cell_refinement       'SAINT V8.40B (Bruker AXS LLC, 2019)'
_computing_data_reduction        'SAINT V8.40B (Bruker AXS LLC, 2019)'
_computing_structure_solution    'SHELXT-2018/2 (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2019/1 (Sheldrick, 2019)'
_computing_molecular_graphics    'Ortep for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'

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

_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   dual
_atom_sites_solution_hydrogens   geom

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

_shelx_SHELXL_version_number     2019/1
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0471P)²+0.3408P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         3806
_refine_ls_number_parameters     239
_refine_ls_number_restraints     0
_refine_ls_number_constraints    0
_refine_ls_R_factor_all          0.0442
_refine_ls_R_factor_gt           0.037
_refine_ls_wR_factor_ref         0.104
_refine_ls_wR_factor_gt          0.0986
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_restrained_S_all      1.039
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_diff_density_max         0.249
_refine_diff_density_min         -0.245
_refine_diff_density_rms         0.038

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


#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 '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'
S S 0.1246 0.1234 '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'

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
C1 C 0.9066(2) 0.62225(18) 0.23098(11) 0.0364(3) Uani 1 1 d . . . . .
C2 C 0.86103(19) 0.70000(17) 0.31279(11) 0.0344(3) Uani 1 1 d . . . . .
C3 C 0.81040(19) 0.58460(16) 0.39373(11) 0.0315(3) Uani 1 1 d . . . . .
C4 C 0.75874(19) 0.59440(16) 0.49341(11) 0.0321(3) Uani 1 1 d . . . . .
H4 H 0.752295 0.692288 0.514087 0.038 Uiso 1 1 calc R U . . .
C5 C 0.71674(19) 0.46518(16) 0.56277(11) 0.0317(3) Uani 1 1 d . . . . .
C6 C 0.6610(2) 0.45004(18) 0.66665(11) 0.0353(3) Uani 1 1 d . . . . .
C7 C 0.6323(2) 0.29441(19) 0.69845(12) 0.0399(3) Uani 1 1 d . . . . .
H7 H 0.593111 0.248861 0.763891 0.048 Uiso 1 1 calc R U . . .
C8 C 0.6716(2) 0.21517(17) 0.61640(12) 0.0362(3) Uani 1 1 d . . . . .
N1 N 0.72301(16) 0.31789(13) 0.53472(9) 0.0318(3) Uani 1 1 d . . . . .
B1 B 0.7889(2) 0.28200(19) 0.42913(13) 0.0337(3) Uani 1 1 d . . . . .
F1 F 0.65673(14) 0.20439(11) 0.39587(7) 0.0473(2) Uani 1 1 d . . . . .
F2 F 0.95075(14) 0.19039(11) 0.42955(8) 0.0478(3) Uani 1 1 d . . . . .
N2 N 0.82362(16) 0.44007(13) 0.36124(9) 0.0320(3) Uani 1 1 d . . . . .
C9 C 0.8821(2) 0.46284(17) 0.26328(11) 0.0354(3) Uani 1 1 d . . . . .
C10 C 0.8651(2) 0.87038(18) 0.31411(14) 0.0466(4) Uani 1 1 d . . . . .
H10A H 0.864009 0.888492 0.381858 0.07 Uiso 1 1 calc R U . . .
H10B H 0.758555 0.92303 0.286821 0.07 Uiso 1 1 calc R U . . .
H10C H 0.97532 0.91037 0.274509 0.07 Uiso 1 1 calc R U . . .
C11 C 0.6406(2) 0.5796(2) 0.72655(12) 0.0440(4) Uani 1 1 d . . . . .
H11A H 0.675002 0.541242 0.792175 0.066 Uiso 1 1 calc R U . . .
H11B H 0.514283 0.619234 0.732257 0.066 Uiso 1 1 calc R U . . .
H11C H 0.719303 0.662327 0.694136 0.066 Uiso 1 1 calc R U . . .
C12 C 0.6632(3) 0.04570(19) 0.61426(14) 0.0472(4) Uani 1 1 d . . . . .
H12A H 0.619607 -0.006823 0.679994 0.071 Uiso 1 1 calc R U . . .
H12B H 0.784395 0.003463 0.593478 0.071 Uiso 1 1 calc R U . . .
H12C H 0.580195 0.030107 0.567906 0.071 Uiso 1 1 calc R U . . .
C13 C 0.9136(3) 0.3342(2) 0.20345(13) 0.0483(4) Uani 1 1 d . . . . .
H13A H 0.971219 0.373713 0.137501 0.073 Uiso 1 1 calc R U . . .
H13B H 0.797391 0.291776 0.198632 0.073 Uiso 1 1 calc R U . . .
H13C H 0.992737 0.253176 0.235196 0.073 Uiso 1 1 calc R U . . .
S1 S 1.00484(6) 0.70458(5) 0.11278(3) 0.04729(14) Uani 1 1 d . . . . .
C14 C 0.8168(2) 0.75416(18) 0.04304(11) 0.0387(3) Uani 1 1 d . . . . .
C15 C 0.8402(3) 0.8724(2) -0.03756(12) 0.0474(4) Uani 1 1 d . . . . .
H15 H 0.951196 0.923161 -0.052182 0.057 Uiso 1 1 calc R U . . .
C16 C 0.7020(3) 0.9160(2) -0.09639(14) 0.0561(5) Uani 1 1 d . . . . .
H16 H 0.71751 0.996101 -0.151028 0.067 Uiso 1 1 calc R U . . .
C17 C 0.5417(3) 0.8403(2) -0.07367(14) 0.0563(5) Uani 1 1 d . . . . .
C18 C 0.5144(3) 0.7217(3) 0.00442(15) 0.0591(5) Uani 1 1 d . . . . .
H18 H 0.403517 0.67077 0.017917 0.071 Uiso 1 1 calc R U . . .
C19 C 0.6541(2) 0.6786(2) 0.06310(14) 0.0518(4) Uani 1 1 d . . . . .
H19 H 0.638171 0.597279 0.116991 0.062 Uiso 1 1 calc R U . . .
F3 F 0.4034(2) 0.88442(19) -0.13051(11) 0.0862(4) Uani 1 1 d . . . . .



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.401(2) . ?
C1 C9 1.405(2) . ?
C1 S1 1.7522(16) . ?
C2 C3 1.403(2) . ?
C2 C10 1.492(2) . ?
C3 C4 1.391(2) . ?
C3 N2 1.3990(17) . ?
C4 C5 1.377(2) . ?
C4 H4 0.94 . ?
C5 N1 1.3975(18) . ?
C5 C6 1.423(2) . ?
C6 C7 1.378(2) . ?
C6 C11 1.494(2) . ?
C7 C8 1.408(2) . ?
C7 H7 0.94 . ?
C8 N1 1.3475(19) . ?
C8 C12 1.489(2) . ?
N1 B1 1.547(2) . ?
B1 F1 1.3866(19) . ?
B1 F2 1.3918(19) . ?
B1 N2 1.551(2) . ?
N2 C9 1.3481(19) . ?
C9 C13 1.487(2) . ?
C10 H10A 0.97 . ?
C10 H10B 0.97 . ?
C10 H10C 0.97 . ?
C11 H11A 0.97 . ?
C11 H11B 0.97 . ?
C11 H11C 0.97 . ?
C12 H12A 0.97 . ?
C12 H12B 0.97 . ?
C12 H12C 0.97 . ?
C13 H13A 0.97 . ?
C13 H13B 0.97 . ?
C13 H13C 0.97 . ?
S1 C14 1.7775(17) . ?
C14 C19 1.382(2) . ?
C14 C15 1.387(2) . ?
C15 C16 1.378(3) . ?
C15 H15 0.94 . ?
C16 C17 1.368(3) . ?
C16 H16 0.94 . ?
C17 F3 1.362(2) . ?
C17 C18 1.369(3) . ?
C18 C19 1.385(3) . ?
C18 H18 0.94 . ?
C19 H19 0.94 . ?

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
C2 C1 C9 108.11(13) . . ?
C2 C1 S1 126.02(12) . . ?
C9 C1 S1 125.40(12) . . ?
C1 C2 C3 105.88(13) . . ?
C1 C2 C10 127.30(15) . . ?
C3 C2 C10 126.82(14) . . ?
C4 C3 N2 120.12(13) . . ?
C4 C3 C2 130.85(13) . . ?
N2 C3 C2 109.00(13) . . ?
C5 C4 C3 122.06(13) . . ?
C5 C4 H4 119 . . ?
C3 C4 H4 119 . . ?
C4 C5 N1 120.64(13) . . ?
C4 C5 C6 130.88(14) . . ?
N1 C5 C6 108.48(13) . . ?
C7 C6 C5 106.03(13) . . ?
C7 C6 C11 128.36(15) . . ?
C5 C6 C11 125.61(14) . . ?
C6 C7 C8 108.49(14) . . ?
C6 C7 H7 125.8 . . ?
C8 C7 H7 125.8 . . ?
N1 C8 C7 109.20(13) . . ?
N1 C8 C12 122.59(14) . . ?
C7 C8 C12 128.20(15) . . ?
C8 N1 C5 107.80(12) . . ?
C8 N1 B1 127.22(12) . . ?
C5 N1 B1 124.89(12) . . ?
F1 B1 F2 109.33(12) . . ?
F1 B1 N1 110.22(13) . . ?
F2 B1 N1 110.03(12) . . ?
F1 B1 N2 110.54(12) . . ?
F2 B1 N2 109.67(13) . . ?
N1 B1 N2 107.03(11) . . ?
C9 N2 C3 107.96(12) . . ?
C9 N2 B1 126.93(12) . . ?
C3 N2 B1 124.99(12) . . ?
N2 C9 C1 109.04(13) . . ?
N2 C9 C13 123.05(14) . . ?
C1 C9 C13 127.91(15) . . ?
C2 C10 H10A 109.5 . . ?
C2 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C2 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C6 C11 H11A 109.5 . . ?
C6 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C6 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C8 C12 H12A 109.5 . . ?
C8 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C8 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C9 C13 H13A 109.5 . . ?
C9 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C9 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C1 S1 C14 104.79(7) . . ?
C19 C14 C15 119.33(16) . . ?
C19 C14 S1 123.67(13) . . ?
C15 C14 S1 116.96(13) . . ?
C16 C15 C14 120.52(18) . . ?
C16 C15 H15 119.7 . . ?
C14 C15 H15 119.7 . . ?
C17 C16 C15 118.68(17) . . ?
C17 C16 H16 120.7 . . ?
C15 C16 H16 120.7 . . ?
F3 C17 C16 119.01(19) . . ?
F3 C17 C18 118.5(2) . . ?
C16 C17 C18 122.47(18) . . ?
C17 C18 C19 118.46(19) . . ?
C17 C18 H18 120.8 . . ?
C19 C18 H18 120.8 . . ?
C14 C19 C18 120.52(17) . . ?
C14 C19 H19 119.7 . . ?
C18 C19 H19 119.7 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C9 C1 C2 C3 0.29(16) . . . . ?
S1 C1 C2 C3 -172.17(11) . . . . ?
C9 C1 C2 C10 -179.66(15) . . . . ?
S1 C1 C2 C10 7.9(2) . . . . ?
C1 C2 C3 C4 177.53(15) . . . . ?
C10 C2 C3 C4 -2.5(3) . . . . ?
C1 C2 C3 N2 -0.49(16) . . . . ?
C10 C2 C3 N2 179.47(14) . . . . ?
N2 C3 C4 C5 -0.9(2) . . . . ?
C2 C3 C4 C5 -178.75(14) . . . . ?
C3 C4 C5 N1 -0.6(2) . . . . ?
C3 C4 C5 C6 -179.69(14) . . . . ?
C4 C5 C6 C7 178.27(15) . . . . ?
N1 C5 C6 C7 -0.88(16) . . . . ?
C4 C5 C6 C11 -2.1(2) . . . . ?
N1 C5 C6 C11 178.71(13) . . . . ?
C5 C6 C7 C8 0.70(17) . . . . ?
C11 C6 C7 C8 -178.88(15) . . . . ?
C6 C7 C8 N1 -0.27(17) . . . . ?
C6 C7 C8 C12 179.08(15) . . . . ?
C7 C8 N1 C5 -0.29(16) . . . . ?
C12 C8 N1 C5 -179.68(14) . . . . ?
C7 C8 N1 B1 176.38(13) . . . . ?
C12 C8 N1 B1 -3.0(2) . . . . ?
C4 C5 N1 C8 -178.52(13) . . . . ?
C6 C5 N1 C8 0.72(15) . . . . ?
C4 C5 N1 B1 4.7(2) . . . . ?
C6 C5 N1 B1 -176.04(12) . . . . ?
C8 N1 B1 F1 57.46(19) . . . . ?
C5 N1 B1 F1 -126.41(14) . . . . ?
C8 N1 B1 F2 -63.18(19) . . . . ?
C5 N1 B1 F2 112.95(14) . . . . ?
C8 N1 B1 N2 177.72(13) . . . . ?
C5 N1 B1 N2 -6.15(18) . . . . ?
C4 C3 N2 C9 -177.76(13) . . . . ?
C2 C3 N2 C9 0.50(16) . . . . ?
C4 C3 N2 B1 -1.5(2) . . . . ?
C2 C3 N2 B1 176.74(13) . . . . ?
F1 B1 N2 C9 -59.85(19) . . . . ?
F2 B1 N2 C9 60.76(18) . . . . ?
N1 B1 N2 C9 -179.90(13) . . . . ?
F1 B1 N2 C3 124.62(14) . . . . ?
F2 B1 N2 C3 -114.76(15) . . . . ?
N1 B1 N2 C3 4.57(18) . . . . ?
C3 N2 C9 C1 -0.32(16) . . . . ?
B1 N2 C9 C1 -176.46(13) . . . . ?
C3 N2 C9 C13 179.49(14) . . . . ?
B1 N2 C9 C13 3.3(2) . . . . ?
C2 C1 C9 N2 0.01(17) . . . . ?
S1 C1 C9 N2 172.53(11) . . . . ?
C2 C1 C9 C13 -179.78(15) . . . . ?
S1 C1 C9 C13 -7.3(2) . . . . ?
C2 C1 S1 C14 -96.10(14) . . . . ?
C9 C1 S1 C14 92.70(14) . . . . ?
C1 S1 C14 C19 -26.87(17) . . . . ?
C1 S1 C14 C15 155.26(13) . . . . ?
C19 C14 C15 C16 1.0(3) . . . . ?
S1 C14 C15 C16 178.92(14) . . . . ?
C14 C15 C16 C17 0.0(3) . . . . ?
C15 C16 C17 F3 178.96(17) . . . . ?
C15 C16 C17 C18 -0.9(3) . . . . ?
F3 C17 C18 C19 -179.01(18) . . . . ?
C16 C17 C18 C19 0.8(3) . . . . ?
C15 C14 C19 C18 -1.0(3) . . . . ?
S1 C14 C19 C18 -178.83(15) . . . . ?
C17 C18 C19 C14 0.1(3) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
C12 H12B F2 0.97 2.52 3.449(2) 160.2 2_756 yes
C13 H13A S1 0.97 2.87 3.3476(19) 111 . yes

####################################################################### 
# 
# 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_JCSBDS3B
_database_code_depnum_ccdc_archive 'CCDC 2236116'
loop_
_audit_author_name
_audit_author_address
'Guillermo Zaragoza Verez'
;Universidad de Santiago de Compostela
Spain
;
_audit_update_record             
;
2023-01-13 deposited with the CCDC.	2023-04-04 downloaded from the CCDC.
;
_audit_creation_date             2022-12-26T09:32:02-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.5
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

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

_chemical_formula_moiety         'C19 H17 B Br F3 N2 S'
_chemical_formula_sum            'C19 H17 B Br F3 N2 S'
_chemical_formula_weight         453.12

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

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_Int_Tables_number      2
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   16.7902(17)
_cell_length_b                   16.9670(16)
_cell_length_c                   17.0009(15)
_cell_angle_alpha                117.894(3)
_cell_angle_beta                 101.580(4)
_cell_angle_gamma                107.565(4)
_cell_volume                     3729.8(6)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9879
_cell_measurement_theta_min      2.41
_cell_measurement_theta_max      29.05
_cell_measurement_wavelength     0.71073

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       needle
_exptl_crystal_colour            Red
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.02
_exptl_crystal_density_diffrn    1.614
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1824

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

_exptl_absorpt_coefficient_mu    2.351
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'BRUKER SADABS-2016/2'
_exptl_absorpt_correction_T_min  0.8180
_exptl_absorpt_correction_T_max  0.8879
_shelx_estimated_absorpt_T_min   0.782
_shelx_estimated_absorpt_T_max   0.954

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_probe          x-ray
_diffrn_radiation_monochromator  'Incoatec multilayer mirror'
_diffrn_source                   'INCOATEC microfocus sealed tube'
_diffrn_source_type              'Incoatec I\mS 3.0'
_diffrn_measurement_device_type  'Bruker D8 VENTURE PHOTON III-14'
_diffrn_measurement_method       'omega and phi'
_diffrn_detector_area_resol_mean 7.3910
_diffrn_standards_number         0
_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_diffrn_reflns_av_R_equivalents  0.0858
_diffrn_reflns_av_unetI/netI     0.0461
_diffrn_reflns_number            199984
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         1.907
_diffrn_reflns_theta_max         29.144
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 1
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 1
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 1
_reflns_Friedel_coverage         0
_reflns_number_total             20090
_reflns_number_gt                15203
_reflns_threshold_expression     'I > 2σ(I)'

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       'APPEX3v2022.1-1 (BRUKER AXS, 2021)'
_computing_cell_refinement       'SAINT V8.40B (Bruker AXS LLC, 2019)'
_computing_data_reduction        'SAINT V8.40B (Bruker AXS LLC, 2019)'
_computing_structure_solution    'SHELXT-2018/2 (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2019/1 (Sheldrick, 2019)'
_computing_molecular_graphics    'Ortep for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'

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

_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   dual
_atom_sites_solution_hydrogens   geom

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

_shelx_SHELXL_version_number     2019/1
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0252P)²+3.8888P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         20090
_refine_ls_number_parameters     991
_refine_ls_number_restraints     0
_refine_ls_number_constraints    0
_refine_ls_R_factor_all          0.0644
_refine_ls_R_factor_gt           0.0379
_refine_ls_wR_factor_ref         0.0835
_refine_ls_wR_factor_gt          0.0739
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_restrained_S_all      1.029
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0
_refine_diff_density_max         0.81
_refine_diff_density_min         -0.456
_refine_diff_density_rms         0.084

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


#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 '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'
S S 0.1246 0.1234 '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'

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_1 Br 0.79319(2) 0.60626(2) 0.36238(2) 0.02251(6) Uani 1 1 d . . . . .
S1_1 S 0.63410(4) -0.03272(5) 0.36081(5) 0.02423(14) Uani 1 1 d . . . . .
F1_1 F 0.24824(11) -0.17214(13) 0.30505(13) 0.0367(4) Uani 1 1 d . . . . .
F2_1 F 0.81961(9) 0.39951(10) 0.55608(9) 0.0200(3) Uani 1 1 d . . . . .
F3_1 F 0.89263(9) 0.34881(10) 0.45801(10) 0.0208(3) Uani 1 1 d . . . . .
C1_1 C 0.51786(17) -0.07107(18) 0.34647(18) 0.0204(5) Uani 1 1 d . . . . .
C2_1 C 0.45789(18) -0.17267(19) 0.28334(19) 0.0256(6) Uani 1 1 d . . . . .
H2_1 H 0.479188 -0.218659 0.249104 0.031 Uiso 1 1 calc R U . . .
C3_1 C 0.36642(19) -0.2075(2) 0.26998(19) 0.0284(6) Uani 1 1 d . . . . .
H3_1 H 0.325042 -0.277063 0.227735 0.034 Uiso 1 1 calc R U . . .
C4_1 C 0.33786(17) -0.1390(2) 0.31927(19) 0.0259(6) Uani 1 1 d . . . . .
C5_1 C 0.39540(19) -0.0380(2) 0.3826(2) 0.0294(6) Uani 1 1 d . . . . .
H5_1 H 0.373218 0.007442 0.415743 0.035 Uiso 1 1 calc R U . . .
C6_1 C 0.48683(18) -0.0039(2) 0.3970(2) 0.0265(6) Uani 1 1 d . . . . .
H6_1 H 0.528176 0.065515 0.441506 0.032 Uiso 1 1 calc R U . . .
C7_1 C 0.66005(16) 0.07477(17) 0.35931(17) 0.0177(5) Uani 1 1 d . . . . .
C8_1 C 0.61400(16) 0.08151(17) 0.28661(17) 0.0169(5) Uani 1 1 d . . . . .
C9_1 C 0.66148(15) 0.18232(17) 0.31734(16) 0.0151(4) Uani 1 1 d . . . . .
C10_1 C 0.64310(15) 0.23125(17) 0.27519(16) 0.0150(4) Uani 1 1 d . . . . .
H10_1 H 0.591605 0.194299 0.21513 0.018 Uiso 1 1 calc R U . . .
C11_1 C 0.69705(15) 0.33194(17) 0.31745(16) 0.0150(4) Uani 1 1 d . . . . .
C12_1 C 0.69032(15) 0.39562(17) 0.28740(16) 0.0161(5) Uani 1 1 d . . . . .
C13_1 C 0.76328(16) 0.48846(17) 0.35907(17) 0.0170(5) Uani 1 1 d . . . . .
C14_1 C 0.81482(16) 0.48287(17) 0.43059(17) 0.0168(5) Uani 1 1 d . . . . .
N1_1 N 0.77445(13) 0.38783(14) 0.40538(13) 0.0152(4) Uani 1 1 d . . . . .
B1_1 B 0.80904(18) 0.3447(2) 0.46041(19) 0.0163(5) Uani 1 1 d . . . . .
N2_1 N 0.73621(13) 0.23397(14) 0.40619(13) 0.0153(4) Uani 1 1 d . . . . .
C15_1 C 0.73575(16) 0.17028(17) 0.43234(17) 0.0168(5) Uani 1 1 d . . . . .
C16_1 C 0.53145(17) -0.00011(18) 0.19505(17) 0.0212(5) Uani 1 1 d . . . . .
H16A_1 H 0.524363 0.019747 0.14944 0.032 Uiso 1 1 calc R U . . .
H16B_1 H 0.477266 -0.012188 0.209834 0.032 Uiso 1 1 calc R U . . .
H16C_1 H 0.53843 -0.061564 0.165642 0.032 Uiso 1 1 calc R U . . .
C17_1 C 0.61879(16) 0.36779(18) 0.19788(17) 0.0192(5) Uani 1 1 d . . . . .
H17A_1 H 0.647943 0.396057 0.16637 0.029 Uiso 1 1 calc R U . . .
H17B_1 H 0.576259 0.394451 0.215741 0.029 Uiso 1 1 calc R U . . .
H17C_1 H 0.58527 0.294612 0.152806 0.029 Uiso 1 1 calc R U . . .
C18_1 C 0.89961(16) 0.56354(18) 0.51933(17) 0.0214(5) Uani 1 1 d . . . . .
H18A_1 H 0.929919 0.616428 0.51083 0.032 Uiso 0.63(3) 1 calc R U P . .
H18B_1 H 0.940762 0.535714 0.530063 0.032 Uiso 0.63(3) 1 calc R U P . .
H18C_1 H 0.8841 0.591703 0.575665 0.032 Uiso 0.63(3) 1 calc R U P . .
H18D_1 H 0.906602 0.546136 0.566875 0.032 Uiso 0.37(3) 1 calc R U P . .
H18E_1 H 0.895759 0.62685 0.547642 0.032 Uiso 0.37(3) 1 calc R U P . .
H18F_1 H 0.952421 0.570861 0.50204 0.032 Uiso 0.37(3) 1 calc R U P . .
C19_1 C 0.80576(17) 0.20005(19) 0.52320(18) 0.0228(5) Uani 1 1 d . . . . .
H19A_1 H 0.796445 0.140804 0.524369 0.034 Uiso 1 1 calc R U . . .
H19B_1 H 0.800196 0.249248 0.579664 0.034 Uiso 1 1 calc R U . . .
H19C_1 H 0.866835 0.229737 0.52551 0.034 Uiso 1 1 calc R U . . .
Br1_2 Br 0.73032(2) -0.10356(2) 0.15708(2) 0.03069(7) Uani 1 1 d . . . . .
S1_2 S 0.84508(5) 0.51597(5) 0.13265(5) 0.02516(14) Uani 1 1 d . . . . .
F1_2 F 0.86540(13) 0.40578(15) -0.24326(12) 0.0482(5) Uani 1 1 d . . . . .
F2_2 F 0.67410(9) 0.08485(10) -0.04947(9) 0.0221(3) Uani 1 1 d . . . . .
F3_2 F 0.60412(9) 0.13607(10) 0.05199(10) 0.0214(3) Uani 1 1 d . . . . .
C1_2 C 0.85061(17) 0.47748(19) 0.01761(18) 0.0227(5) Uani 1 1 d . . . . .
C2_2 C 0.81427(19) 0.5133(2) -0.0322(2) 0.0296(6) Uani 1 1 d . . . . .
H2_2 H 0.78582 0.554022 -0.00573 0.036 Uiso 1 1 calc R U . . .
C3_2 C 0.8199(2) 0.4892(2) -0.1201(2) 0.0340(7) Uani 1 1 d . . . . .
H3_2 H 0.795821 0.513406 -0.154436 0.041 Uiso 1 1 calc R U . . .
C4_2 C 0.86076(19) 0.4298(2) -0.15635(19) 0.0322(7) Uani 1 1 d . . . . .
C5_2 C 0.89548(18) 0.3919(2) -0.11025(19) 0.0302(6) Uani 1 1 d . . . . .
H5_2 H 0.922409 0.349827 -0.138078 0.036 Uiso 1 1 calc R U . . .
C6_2 C 0.89021(18) 0.4166(2) -0.02183(19) 0.0258(6) Uani 1 1 d . . . . .
H6_2 H 0.913998 0.391555 0.01164 0.031 Uiso 1 1 calc R U . . .
C7_2 C 0.82690(17) 0.40973(18) 0.13489(17) 0.0195(5) Uani 1 1 d . . . . .
C8_2 C 0.87975(16) 0.40814(18) 0.20834(17) 0.0175(5) Uani 1 1 d . . . . .
C9_2 C 0.83544(15) 0.30897(17) 0.18343(16) 0.0153(4) Uani 1 1 d . . . . .
C10_2 C 0.85887(15) 0.26486(17) 0.22914(16) 0.0159(5) Uani 1 1 d . . . . .
H10_2 H 0.911918 0.304566 0.288274 0.019 Uiso 1 1 calc R U . . .
C11_2 C 0.80756(15) 0.16502(17) 0.19146(16) 0.0162(5) Uani 1 1 d . . . . .
C12_2 C 0.82079(16) 0.10522(18) 0.22440(17) 0.0174(5) Uani 1 1 d . . . . .
C13_2 C 0.74950(16) 0.01053(18) 0.15616(18) 0.0192(5) Uani 1 1 d . . . . .
C14_2 C 0.69286(16) 0.01067(18) 0.08320(17) 0.0193(5) Uani 1 1 d . . . . .
N1_2 N 0.72848(13) 0.10432(14) 0.10449(14) 0.0166(4) Uani 1 1 d . . . . .
B1_2 B 0.68773(18) 0.1420(2) 0.04715(19) 0.0178(5) Uani 1 1 d . . . . .
N2_2 N 0.75704(13) 0.25289(15) 0.09672(14) 0.0160(4) Uani 1 1 d . . . . .
C15_2 C 0.75172(16) 0.31356(19) 0.06829(17) 0.0186(5) Uani 1 1 d . . . . .
C16_2 C 0.96544(17) 0.49189(18) 0.29527(18) 0.0223(5) Uani 1 1 d . . . . .
H16A_2 H 1.00649 0.465344 0.309653 0.033 Uiso 0.64(3) 1 calc R U P . .
H16B_2 H 0.950671 0.524647 0.351298 0.033 Uiso 0.64(3) 1 calc R U P . .
H16C_2 H 0.995507 0.540742 0.282024 0.033 Uiso 0.64(3) 1 calc R U P . .
H16D_2 H 0.961955 0.555145 0.318997 0.033 Uiso 0.36(3) 1 calc R U P . .
H16E_2 H 1.017774 0.495842 0.277353 0.033 Uiso 0.36(3) 1 calc R U P . .
H16F_2 H 0.972939 0.479747 0.346626 0.033 Uiso 0.36(3) 1 calc R U P . .
C17_2 C 0.89645(16) 0.13812(19) 0.31356(18) 0.0212(5) Uani 1 1 d . . . . .
H17A_2 H 0.870629 0.118875 0.35235 0.032 Uiso 1 1 calc R U . . .
H17B_2 H 0.933144 0.211104 0.352289 0.032 Uiso 1 1 calc R U . . .
H17C_2 H 0.935241 0.105953 0.294536 0.032 Uiso 1 1 calc R U . . .
C18_2 C 0.60853(17) -0.07452(19) -0.00388(18) 0.0249(5) Uani 1 1 d . . . . .
H18A_2 H 0.580408 -0.124484 0.008879 0.037 Uiso 1 1 calc R U . . .
H18B_2 H 0.624083 -0.105237 -0.059748 0.037 Uiso 1 1 calc R U . . .
H18C_2 H 0.565464 -0.050027 -0.018233 0.037 Uiso 1 1 calc R U . . .
C19_2 C 0.67574(17) 0.2786(2) -0.02176(18) 0.0248(5) Uani 1 1 d . . . . .
H19A_2 H 0.674057 0.336713 -0.019702 0.037 Uiso 1 1 calc R U . . .
H19B_2 H 0.617481 0.238013 -0.025608 0.037 Uiso 1 1 calc R U . . .
H19C_2 H 0.685832 0.238 -0.079049 0.037 Uiso 1 1 calc R U . . .
Br1_3 Br 1.16173(2) 0.84099(2) 1.12049(2) 0.02326(6) Uani 1 1 d . . . . .
S1_3 S 0.88410(5) 1.02449(5) 0.67010(5) 0.02733(14) Uani 1 1 d . . . . .
F1_3 F 0.88449(14) 0.77820(14) 0.28616(12) 0.0492(5) Uani 1 1 d . . . . .
F2_3 F 0.94132(10) 0.73576(10) 0.73694(9) 0.0227(3) Uani 1 1 d . . . . .
F3_3 F 0.85804(9) 0.78118(10) 0.82393(10) 0.0209(3) Uani 1 1 d . . . . .
C1_3 C 0.88713(18) 0.94778(19) 0.55599(18) 0.0235(5) Uani 1 1 d . . . . .
C2_3 C 0.81719(19) 0.9175(2) 0.4731(2) 0.0303(6) Uani 1 1 d . . . . .
H2_3 H 0.769424 0.935827 0.478955 0.036 Uiso 1 1 calc R U . . .
C3_3 C 0.8164(2) 0.8609(2) 0.3818(2) 0.0376(7) Uani 1 1 d . . . . .
H3_3 H 0.768997 0.840747 0.324953 0.045 Uiso 1 1 calc R U . . .
C4_3 C 0.8855(2) 0.8348(2) 0.37565(19) 0.0322(7) Uani 1 1 d . . . . .
C5_3 C 0.9559(2) 0.8633(2) 0.4557(2) 0.0317(6) Uani 1 1 d . . . . .
H5_3 H 1.002822 0.843775 0.448823 0.038 Uiso 1 1 calc R U . . .
C6_3 C 0.95720(19) 0.9213(2) 0.54722(19) 0.0271(6) Uani 1 1 d . . . . .
H6_3 H 1.005914 0.942787 0.603792 0.032 Uiso 1 1 calc R U . . .
C7_3 C 0.93618(17) 0.99219(19) 0.74309(18) 0.0205(5) Uani 1 1 d . . . . .
C8_3 C 1.01373(16) 1.05773(18) 0.83057(17) 0.0192(5) Uani 1 1 d . . . . .
C9_3 C 1.02447(16) 1.00004(17) 0.86732(17) 0.0169(5) Uani 1 1 d . . . . .
C10_3 C 1.09038(16) 1.02576(17) 0.95082(17) 0.0169(5) Uani 1 1 d . . . . .
H10_3 H 1.137247 1.092982 0.9943 0.02 Uiso 1 1 calc R U . . .
C11_3 C 1.09017(15) 0.95679(17) 0.97294(16) 0.0158(5) Uani 1 1 d . . . . .
C12_3 C 1.14985(15) 0.96774(17) 1.05341(16) 0.0163(5) Uani 1 1 d . . . . .
C13_3 C 1.11457(16) 0.87405(18) 1.03698(17) 0.0183(5) Uani 1 1 d . . . . .
C14_3 C 1.03588(16) 0.80707(17) 0.94959(17) 0.0170(5) Uani 1 1 d . . . . .
N1_3 N 1.02111(13) 0.85729(14) 0.91074(14) 0.0161(4) Uani 1 1 d . . . . .
B1_3 B 0.94054(18) 0.8148(2) 0.81566(19) 0.0172(5) Uani 1 1 d . . . . .
N2_3 N 0.95405(13) 0.90174(14) 0.80244(13) 0.0161(4) Uani 1 1 d . . . . .
C15_3 C 0.90085(16) 0.89705(19) 0.72770(17) 0.0192(5) Uani 1 1 d . . . . .
C16_3 C 1.07339(18) 1.16614(19) 0.87747(19) 0.0241(5) Uani 1 1 d . . . . .
H16A_3 H 1.121061 1.193388 0.940036 0.036 Uiso 1 1 calc R U . . .
H16B_3 H 1.03653 1.202209 0.88828 0.036 Uiso 1 1 calc R U . . .
H16C_3 H 1.10185 1.174169 0.834971 0.036 Uiso 1 1 calc R U . . .
C17_3 C 1.23191(16) 1.06017(18) 1.13688(17) 0.0208(5) Uani 1 1 d . . . . .
H17A_3 H 1.228652 1.071489 1.197955 0.031 Uiso 1 1 calc R U . . .
H17B_3 H 1.234359 1.117469 1.134588 0.031 Uiso 1 1 calc R U . . .
H17C_3 H 1.286923 1.052617 1.13326 0.031 Uiso 1 1 calc R U . . .
C18_3 C 0.97619(17) 0.69890(18) 0.90304(19) 0.0237(5) Uani 1 1 d . . . . .
H18A_3 H 0.976518 0.685859 0.953477 0.036 Uiso 1 1 calc R U . . .
H18B_3 H 0.999078 0.658587 0.859625 0.036 Uiso 1 1 calc R U . . .
H18C_3 H 0.913648 0.680956 0.865356 0.036 Uiso 1 1 calc R U . . .
C19_3 C 0.81936(17) 0.80357(19) 0.64385(18) 0.0241(5) Uani 1 1 d . . . . .
H19A_3 H 0.777887 0.820746 0.613185 0.036 Uiso 1 1 calc R U . . .
H19B_3 H 0.787707 0.765732 0.66687 0.036 Uiso 1 1 calc R U . . .
H19C_3 H 0.83877 0.762631 0.596241 0.036 Uiso 1 1 calc R U . . .
Br1_4 Br 0.63055(2) 0.29937(2) 0.59194(2) 0.02149(6) Uani 1 1 d . . . . .
S1_4 S 0.42831(4) 0.56683(5) 0.19433(5) 0.02308(13) Uani 1 1 d . . . . .
F1_4 F 0.71278(11) 0.66692(12) 0.05533(11) 0.0328(4) Uani 1 1 d . . . . .
F2_4 F 0.44382(9) 0.24884(10) 0.22868(9) 0.0200(3) Uani 1 1 d . . . . .
F3_4 F 0.35736(9) 0.29213(10) 0.31256(10) 0.0190(3) Uani 1 1 d . . . . .
C1_4 C 0.51608(17) 0.59188(18) 0.15268(17) 0.0203(5) Uani 1 1 d . . . . .
C2_4 C 0.50164(18) 0.62130(19) 0.08930(18) 0.0244(5) Uani 1 1 d . . . . .
H2_4 H 0.446351 0.62443 0.068936 0.029 Uiso 1 1 calc R U . . .
C3_4 C 0.56735(19) 0.64596(19) 0.05586(19) 0.0259(6) Uani 1 1 d . . . . .
H3_4 H 0.557854 0.665961 0.012536 0.031 Uiso 1 1 calc R U . . .
C4_4 C 0.64696(18) 0.64089(19) 0.08678(18) 0.0242(5) Uani 1 1 d . . . . .
C5_4 C 0.66252(18) 0.61034(19) 0.14739(18) 0.0237(5) Uani 1 1 d . . . . .
H5_4 H 0.717509 0.606175 0.16635 0.028 Uiso 1 1 calc R U . . .
C6_4 C 0.59593(17) 0.58547(19) 0.18067(18) 0.0231(5) Uani 1 1 d . . . . .
H6_4 H 0.605362 0.564021 0.222763 0.028 Uiso 1 1 calc R U . . .
C7_4 C 0.46525(16) 0.52496(18) 0.26462(17) 0.0185(5) Uani 1 1 d . . . . .
C8_4 C 0.53727(16) 0.58196(18) 0.35607(17) 0.0179(5) Uani 1 1 d . . . . .
C9_4 C 0.53865(15) 0.51467(17) 0.38251(16) 0.0154(4) Uani 1 1 d . . . . .
C10_4 C 0.59836(15) 0.52904(17) 0.46365(16) 0.0163(5) Uani 1 1 d . . . . .
H10_4 H 0.647024 0.594118 0.512673 0.02 Uiso 1 1 calc R U . . .
C11_4 C 0.58892(15) 0.45185(17) 0.47484(16) 0.0148(4) Uani 1 1 d . . . . .
C12_4 C 0.64105(15) 0.44985(17) 0.55065(16) 0.0160(5) Uani 1 1 d . . . . .
C13_4 C 0.59861(16) 0.35188(18) 0.52197(17) 0.0167(5) Uani 1 1 d . . . . .
C14_4 C 0.52241(15) 0.29435(17) 0.43212(17) 0.0163(5) Uani 1 1 d . . . . .
N1_4 N 0.51723(13) 0.35527(14) 0.40372(13) 0.0143(4) Uani 1 1 d . . . . .
B1_4 B 0.44288(18) 0.32495(19) 0.31018(18) 0.0153(5) Uani 1 1 d . . . . .
N2_4 N 0.46653(13) 0.41952(14) 0.30877(13) 0.0149(4) Uani 1 1 d . . . . .
C15_4 C 0.42235(16) 0.42517(18) 0.23735(17) 0.0174(5) Uani 1 1 d . . . . .
C16_4 C 0.60112(17) 0.69099(18) 0.41394(19) 0.0220(5) Uani 1 1 d . . . . .
H16A_4 H 0.625964 0.716874 0.48316 0.033 Uiso 1 1 calc R U . . .
H16B_4 H 0.568179 0.72664 0.404008 0.033 Uiso 1 1 calc R U . . .
H16C_4 H 0.651258 0.701232 0.392763 0.033 Uiso 1 1 calc R U . . .
C17_4 C 0.72304(16) 0.53551(18) 0.64047(17) 0.0204(5) Uani 1 1 d . . . . .
H17A_4 H 0.721168 0.530645 0.695338 0.031 Uiso 1 1 calc R U . . .
H17B_4 H 0.723647 0.59863 0.654151 0.031 Uiso 1 1 calc R U . . .
H17C_4 H 0.778347 0.533723 0.631102 0.031 Uiso 1 1 calc R U . . .
C18_4 C 0.45737(17) 0.18635(17) 0.37463(18) 0.0214(5) Uani 1 1 d . . . . .
H18A_4 H 0.445667 0.167071 0.418819 0.032 Uiso 1 1 calc R U . . .
H18B_4 H 0.483542 0.146879 0.335633 0.032 Uiso 1 1 calc R U . . .
H18C_4 H 0.399853 0.173646 0.331397 0.032 Uiso 1 1 calc R U . . .
C19_4 C 0.34138(17) 0.33694(19) 0.14748(17) 0.0222(5) Uani 1 1 d . . . . .
H19A_4 H 0.317921 0.357869 0.10695 0.033 Uiso 1 1 calc R U . . .
H19B_4 H 0.293677 0.309266 0.165428 0.033 Uiso 1 1 calc R U . . .
H19C_4 H 0.359313 0.285675 0.110968 0.033 Uiso 1 1 calc R U . . .



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Br1_1 C13_1 1.878(2) . ?
S1_1 C7_1 1.756(2) . ?
S1_1 C1_1 1.785(3) . ?
F1_1 C4_1 1.362(3) . ?
F2_1 B1_1 1.382(3) . ?
F3_1 B1_1 1.394(3) . ?
C1_1 C2_1 1.387(3) . ?
C1_1 C6_1 1.390(4) . ?
C2_1 C3_1 1.395(4) . ?
C2_1 H2_1 0.95 . ?
C3_1 C4_1 1.367(4) . ?
C3_1 H3_1 0.95 . ?
C4_1 C5_1 1.373(4) . ?
C5_1 C6_1 1.390(4) . ?
C5_1 H5_1 0.95 . ?
C6_1 H6_1 0.95 . ?
C7_1 C8_1 1.393(3) . ?
C7_1 C15_1 1.423(3) . ?
C8_1 C9_1 1.417(3) . ?
C8_1 C16_1 1.490(3) . ?
C9_1 C10_1 1.386(3) . ?
C9_1 N2_1 1.400(3) . ?
C10_1 C11_1 1.383(3) . ?
C10_1 H10_1 0.95 . ?
C11_1 N1_1 1.405(3) . ?
C11_1 C12_1 1.417(3) . ?
C12_1 C13_1 1.381(3) . ?
C12_1 C17_1 1.494(3) . ?
C13_1 C14_1 1.404(3) . ?
C14_1 N1_1 1.349(3) . ?
C14_1 C18_1 1.485(3) . ?
N1_1 B1_1 1.558(3) . ?
B1_1 N2_1 1.553(3) . ?
N2_1 C15_1 1.346(3) . ?
C15_1 C19_1 1.485(3) . ?
C16_1 H16A_1 0.98 . ?
C16_1 H16B_1 0.98 . ?
C16_1 H16C_1 0.98 . ?
C17_1 H17A_1 0.98 . ?
C17_1 H17B_1 0.98 . ?
C17_1 H17C_1 0.98 . ?
C18_1 H18A_1 0.98 . ?
C18_1 H18B_1 0.98 . ?
C18_1 H18C_1 0.98 . ?
C18_1 H18D_1 0.98 . ?
C18_1 H18E_1 0.98 . ?
C18_1 H18F_1 0.98 . ?
C19_1 H19A_1 0.98 . ?
C19_1 H19B_1 0.98 . ?
C19_1 H19C_1 0.98 . ?
Br1_2 C13_2 1.872(2) . ?
S1_2 C7_2 1.755(2) . ?
S1_2 C1_2 1.782(3) . ?
F1_2 C4_2 1.363(3) . ?
F2_2 B1_2 1.384(3) . ?
F3_2 B1_2 1.399(3) . ?
C1_2 C6_2 1.379(4) . ?
C1_2 C2_2 1.398(4) . ?
C2_2 C3_2 1.385(4) . ?
C2_2 H2_2 0.95 . ?
C3_2 C4_2 1.369(4) . ?
C3_2 H3_2 0.95 . ?
C4_2 C5_2 1.372(4) . ?
C5_2 C6_2 1.389(4) . ?
C5_2 H5_2 0.95 . ?
C6_2 H6_2 0.95 . ?
C7_2 C8_2 1.396(3) . ?
C7_2 C15_2 1.411(3) . ?
C8_2 C9_2 1.420(3) . ?
C8_2 C16_2 1.490(3) . ?
C9_2 C10_2 1.385(3) . ?
C9_2 N2_2 1.401(3) . ?
C10_2 C11_2 1.380(3) . ?
C10_2 H10_2 0.95 . ?
C11_2 N1_2 1.404(3) . ?
C11_2 C12_2 1.418(3) . ?
C12_2 C13_2 1.378(3) . ?
C12_2 C17_2 1.493(3) . ?
C13_2 C14_2 1.405(3) . ?
C14_2 N1_2 1.347(3) . ?
C14_2 C18_2 1.486(3) . ?
N1_2 B1_2 1.551(3) . ?
B1_2 N2_2 1.551(3) . ?
N2_2 C15_2 1.344(3) . ?
C15_2 C19_2 1.494(3) . ?
C16_2 H16A_2 0.98 . ?
C16_2 H16B_2 0.98 . ?
C16_2 H16C_2 0.98 . ?
C16_2 H16D_2 0.98 . ?
C16_2 H16E_2 0.98 . ?
C16_2 H16F_2 0.98 . ?
C17_2 H17A_2 0.98 . ?
C17_2 H17B_2 0.98 . ?
C17_2 H17C_2 0.98 . ?
C18_2 H18A_2 0.98 . ?
C18_2 H18B_2 0.98 . ?
C18_2 H18C_2 0.98 . ?
C19_2 H19A_2 0.98 . ?
C19_2 H19B_2 0.98 . ?
C19_2 H19C_2 0.98 . ?
Br1_3 C13_3 1.876(2) . ?
S1_3 C7_3 1.759(2) . ?
S1_3 C1_3 1.783(3) . ?
F1_3 C4_3 1.360(3) . ?
F2_3 B1_3 1.388(3) . ?
F3_3 B1_3 1.393(3) . ?
C1_3 C2_3 1.387(4) . ?
C1_3 C6_3 1.391(4) . ?
C2_3 C3_3 1.386(4) . ?
C2_3 H2_3 0.95 . ?
C3_3 C4_3 1.367(4) . ?
C3_3 H3_3 0.95 . ?
C4_3 C5_3 1.370(4) . ?
C5_3 C6_3 1.389(4) . ?
C5_3 H5_3 0.95 . ?
C6_3 H6_3 0.95 . ?
C7_3 C8_3 1.395(3) . ?
C7_3 C15_3 1.411(3) . ?
C8_3 C9_3 1.419(3) . ?
C8_3 C16_3 1.489(3) . ?
C9_3 C10_3 1.389(3) . ?
C9_3 N2_3 1.400(3) . ?
C10_3 C11_3 1.386(3) . ?
C10_3 H10_3 0.95 . ?
C11_3 N1_3 1.403(3) . ?
C11_3 C12_3 1.418(3) . ?
C12_3 C13_3 1.380(3) . ?
C12_3 C17_3 1.483(3) . ?
C13_3 C14_3 1.404(3) . ?
C14_3 N1_3 1.346(3) . ?
C14_3 C18_3 1.487(3) . ?
N1_3 B1_3 1.551(3) . ?
B1_3 N2_3 1.552(3) . ?
N2_3 C15_3 1.351(3) . ?
C15_3 C19_3 1.487(3) . ?
C16_3 H16A_3 0.98 . ?
C16_3 H16B_3 0.98 . ?
C16_3 H16C_3 0.98 . ?
C17_3 H17A_3 0.98 . ?
C17_3 H17B_3 0.98 . ?
C17_3 H17C_3 0.98 . ?
C18_3 H18A_3 0.98 . ?
C18_3 H18B_3 0.98 . ?
C18_3 H18C_3 0.98 . ?
C19_3 H19A_3 0.98 . ?
C19_3 H19B_3 0.98 . ?
C19_3 H19C_3 0.98 . ?
Br1_4 C13_4 1.876(2) . ?
S1_4 C7_4 1.755(2) . ?
S1_4 C1_4 1.782(3) . ?
F1_4 C4_4 1.366(3) . ?
F2_4 B1_4 1.391(3) . ?
F3_4 B1_4 1.391(3) . ?
C1_4 C6_4 1.384(3) . ?
C1_4 C2_4 1.393(3) . ?
C2_4 C3_4 1.382(4) . ?
C2_4 H2_4 0.95 . ?
C3_4 C4_4 1.378(4) . ?
C3_4 H3_4 0.95 . ?
C4_4 C5_4 1.368(3) . ?
C5_4 C6_4 1.393(3) . ?
C5_4 H5_4 0.95 . ?
C6_4 H6_4 0.95 . ?
C7_4 C8_4 1.395(3) . ?
C7_4 C15_4 1.413(3) . ?
C8_4 C9_4 1.413(3) . ?
C8_4 C16_4 1.489(3) . ?
C9_4 C10_4 1.396(3) . ?
C9_4 N2_4 1.400(3) . ?
C10_4 C11_4 1.377(3) . ?
C10_4 H10_4 0.95 . ?
C11_4 N1_4 1.403(3) . ?
C11_4 C12_4 1.426(3) . ?
C12_4 C13_4 1.377(3) . ?
C12_4 C17_4 1.487(3) . ?
C13_4 C14_4 1.410(3) . ?
C14_4 N1_4 1.347(3) . ?
C14_4 C18_4 1.481(3) . ?
N1_4 B1_4 1.550(3) . ?
B1_4 N2_4 1.545(3) . ?
N2_4 C15_4 1.351(3) . ?
C15_4 C19_4 1.490(3) . ?
C16_4 H16A_4 0.98 . ?
C16_4 H16B_4 0.98 . ?
C16_4 H16C_4 0.98 . ?
C17_4 H17A_4 0.98 . ?
C17_4 H17B_4 0.98 . ?
C17_4 H17C_4 0.98 . ?
C18_4 H18A_4 0.98 . ?
C18_4 H18B_4 0.98 . ?
C18_4 H18C_4 0.98 . ?
C19_4 H19A_4 0.98 . ?
C19_4 H19B_4 0.98 . ?
C19_4 H19C_4 0.98 . ?

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
C7_1 S1_1 C1_1 102.14(11) . . ?
C2_1 C1_1 C6_1 119.9(2) . . ?
C2_1 C1_1 S1_1 117.5(2) . . ?
C6_1 C1_1 S1_1 122.63(19) . . ?
C1_1 C2_1 C3_1 120.2(3) . . ?
C1_1 C2_1 H2_1 119.9 . . ?
C3_1 C2_1 H2_1 119.9 . . ?
C4_1 C3_1 C2_1 118.3(2) . . ?
C4_1 C3_1 H3_1 120.9 . . ?
C2_1 C3_1 H3_1 120.9 . . ?
F1_1 C4_1 C3_1 118.7(2) . . ?
F1_1 C4_1 C5_1 118.3(3) . . ?
C3_1 C4_1 C5_1 123.0(3) . . ?
C4_1 C5_1 C6_1 118.5(3) . . ?
C4_1 C5_1 H5_1 120.8 . . ?
C6_1 C5_1 H5_1 120.8 . . ?
C5_1 C6_1 C1_1 120.1(2) . . ?
C5_1 C6_1 H6_1 120 . . ?
C1_1 C6_1 H6_1 120 . . ?
C8_1 C7_1 C15_1 108.2(2) . . ?
C8_1 C7_1 S1_1 127.04(18) . . ?
C15_1 C7_1 S1_1 124.71(18) . . ?
C7_1 C8_1 C9_1 106.0(2) . . ?
C7_1 C8_1 C16_1 127.3(2) . . ?
C9_1 C8_1 C16_1 126.6(2) . . ?
C10_1 C9_1 N2_1 120.8(2) . . ?
C10_1 C9_1 C8_1 130.6(2) . . ?
N2_1 C9_1 C8_1 108.62(19) . . ?
C11_1 C10_1 C9_1 122.3(2) . . ?
C11_1 C10_1 H10_1 118.8 . . ?
C9_1 C10_1 H10_1 118.8 . . ?
C10_1 C11_1 N1_1 119.9(2) . . ?
C10_1 C11_1 C12_1 131.3(2) . . ?
N1_1 C11_1 C12_1 108.74(19) . . ?
C13_1 C12_1 C11_1 105.1(2) . . ?
C13_1 C12_1 C17_1 127.8(2) . . ?
C11_1 C12_1 C17_1 127.1(2) . . ?
C12_1 C13_1 C14_1 110.0(2) . . ?
C12_1 C13_1 Br1_1 126.35(18) . . ?
C14_1 C13_1 Br1_1 123.64(17) . . ?
N1_1 C14_1 C13_1 108.0(2) . . ?
N1_1 C14_1 C18_1 123.5(2) . . ?
C13_1 C14_1 C18_1 128.5(2) . . ?
C14_1 N1_1 C11_1 108.17(19) . . ?
C14_1 N1_1 B1_1 126.67(19) . . ?
C11_1 N1_1 B1_1 125.10(19) . . ?
F2_1 B1_1 F3_1 109.47(19) . . ?
F2_1 B1_1 N2_1 110.66(19) . . ?
F3_1 B1_1 N2_1 110.1(2) . . ?
F2_1 B1_1 N1_1 110.3(2) . . ?
F3_1 B1_1 N1_1 109.35(19) . . ?
N2_1 B1_1 N1_1 106.93(18) . . ?
C15_1 N2_1 C9_1 108.49(19) . . ?
C15_1 N2_1 B1_1 127.00(19) . . ?
C9_1 N2_1 B1_1 124.43(19) . . ?
N2_1 C15_1 C7_1 108.6(2) . . ?
N2_1 C15_1 C19_1 123.0(2) . . ?
C7_1 C15_1 C19_1 128.3(2) . . ?
C8_1 C16_1 H16A_1 109.5 . . ?
C8_1 C16_1 H16B_1 109.5 . . ?
H16A_1 C16_1 H16B_1 109.5 . . ?
C8_1 C16_1 H16C_1 109.5 . . ?
H16A_1 C16_1 H16C_1 109.5 . . ?
H16B_1 C16_1 H16C_1 109.5 . . ?
C12_1 C17_1 H17A_1 109.5 . . ?
C12_1 C17_1 H17B_1 109.5 . . ?
H17A_1 C17_1 H17B_1 109.5 . . ?
C12_1 C17_1 H17C_1 109.5 . . ?
H17A_1 C17_1 H17C_1 109.5 . . ?
H17B_1 C17_1 H17C_1 109.5 . . ?
C14_1 C18_1 H18A_1 109.5 . . ?
C14_1 C18_1 H18B_1 109.5 . . ?
H18A_1 C18_1 H18B_1 109.5 . . ?
C14_1 C18_1 H18C_1 109.5 . . ?
H18A_1 C18_1 H18C_1 109.5 . . ?
H18B_1 C18_1 H18C_1 109.5 . . ?
C14_1 C18_1 H18D_1 109.5 . . ?
H18A_1 C18_1 H18D_1 141.1 . . ?
H18B_1 C18_1 H18D_1 56.3 . . ?
H18C_1 C18_1 H18D_1 56.3 . . ?
C14_1 C18_1 H18E_1 109.5 . . ?
H18A_1 C18_1 H18E_1 56.3 . . ?
H18B_1 C18_1 H18E_1 141.1 . . ?
H18C_1 C18_1 H18E_1 56.3 . . ?
H18D_1 C18_1 H18E_1 109.5 . . ?
C14_1 C18_1 H18F_1 109.5 . . ?
H18A_1 C18_1 H18F_1 56.3 . . ?
H18B_1 C18_1 H18F_1 56.3 . . ?
H18C_1 C18_1 H18F_1 141.1 . . ?
H18D_1 C18_1 H18F_1 109.5 . . ?
H18E_1 C18_1 H18F_1 109.5 . . ?
C15_1 C19_1 H19A_1 109.5 . . ?
C15_1 C19_1 H19B_1 109.5 . . ?
H19A_1 C19_1 H19B_1 109.5 . . ?
C15_1 C19_1 H19C_1 109.5 . . ?
H19A_1 C19_1 H19C_1 109.5 . . ?
H19B_1 C19_1 H19C_1 109.5 . . ?
C7_2 S1_2 C1_2 102.81(12) . . ?
C6_2 C1_2 C2_2 120.0(2) . . ?
C6_2 C1_2 S1_2 122.8(2) . . ?
C2_2 C1_2 S1_2 117.2(2) . . ?
C3_2 C2_2 C1_2 119.8(3) . . ?
C3_2 C2_2 H2_2 120.1 . . ?
C1_2 C2_2 H2_2 120.1 . . ?
C4_2 C3_2 C2_2 118.6(3) . . ?
C4_2 C3_2 H3_2 120.7 . . ?
C2_2 C3_2 H3_2 120.7 . . ?
F1_2 C4_2 C3_2 118.3(3) . . ?
F1_2 C4_2 C5_2 118.7(3) . . ?
C3_2 C4_2 C5_2 123.0(3) . . ?
C4_2 C5_2 C6_2 118.2(3) . . ?
C4_2 C5_2 H5_2 120.9 . . ?
C6_2 C5_2 H5_2 120.9 . . ?
C1_2 C6_2 C5_2 120.3(3) . . ?
C1_2 C6_2 H6_2 119.8 . . ?
C5_2 C6_2 H6_2 119.8 . . ?
C8_2 C7_2 C15_2 107.9(2) . . ?
C8_2 C7_2 S1_2 125.67(19) . . ?
C15_2 C7_2 S1_2 126.14(19) . . ?
C7_2 C8_2 C9_2 105.8(2) . . ?
C7_2 C8_2 C16_2 128.0(2) . . ?
C9_2 C8_2 C16_2 126.2(2) . . ?
C10_2 C9_2 N2_2 120.5(2) . . ?
C10_2 C9_2 C8_2 130.7(2) . . ?
N2_2 C9_2 C8_2 108.82(19) . . ?
C11_2 C10_2 C9_2 122.1(2) . . ?
C11_2 C10_2 H10_2 119 . . ?
C9_2 C10_2 H10_2 119 . . ?
C10_2 C11_2 N1_2 120.5(2) . . ?
C10_2 C11_2 C12_2 131.0(2) . . ?
N1_2 C11_2 C12_2 108.5(2) . . ?
C13_2 C12_2 C11_2 105.2(2) . . ?
C13_2 C12_2 C17_2 127.6(2) . . ?
C11_2 C12_2 C17_2 127.2(2) . . ?
C12_2 C13_2 C14_2 110.0(2) . . ?
C12_2 C13_2 Br1_2 125.88(19) . . ?
C14_2 C13_2 Br1_2 124.07(18) . . ?
N1_2 C14_2 C13_2 107.9(2) . . ?
N1_2 C14_2 C18_2 123.8(2) . . ?
C13_2 C14_2 C18_2 128.3(2) . . ?
C14_2 N1_2 C11_2 108.35(19) . . ?
C14_2 N1_2 B1_2 126.7(2) . . ?
C11_2 N1_2 B1_2 124.86(19) . . ?
F2_2 B1_2 F3_2 109.09(19) . . ?
F2_2 B1_2 N1_2 110.8(2) . . ?
F3_2 B1_2 N1_2 109.73(19) . . ?
F2_2 B1_2 N2_2 110.6(2) . . ?
F3_2 B1_2 N2_2 109.8(2) . . ?
N1_2 B1_2 N2_2 106.87(18) . . ?
C15_2 N2_2 C9_2 107.76(19) . . ?
C15_2 N2_2 B1_2 127.3(2) . . ?
C9_2 N2_2 B1_2 124.89(19) . . ?
N2_2 C15_2 C7_2 109.7(2) . . ?
N2_2 C15_2 C19_2 122.4(2) . . ?
C7_2 C15_2 C19_2 128.0(2) . . ?
C8_2 C16_2 H16A_2 109.5 . . ?
C8_2 C16_2 H16B_2 109.5 . . ?
H16A_2 C16_2 H16B_2 109.5 . . ?
C8_2 C16_2 H16C_2 109.5 . . ?
H16A_2 C16_2 H16C_2 109.5 . . ?
H16B_2 C16_2 H16C_2 109.5 . . ?
C8_2 C16_2 H16D_2 109.5 . . ?
H16A_2 C16_2 H16D_2 141.1 . . ?
H16B_2 C16_2 H16D_2 56.3 . . ?
H16C_2 C16_2 H16D_2 56.3 . . ?
C8_2 C16_2 H16E_2 109.5 . . ?
H16A_2 C16_2 H16E_2 56.3 . . ?
H16B_2 C16_2 H16E_2 141.1 . . ?
H16C_2 C16_2 H16E_2 56.3 . . ?
H16D_2 C16_2 H16E_2 109.5 . . ?
C8_2 C16_2 H16F_2 109.5 . . ?
H16A_2 C16_2 H16F_2 56.3 . . ?
H16B_2 C16_2 H16F_2 56.3 . . ?
H16C_2 C16_2 H16F_2 141.1 . . ?
H16D_2 C16_2 H16F_2 109.5 . . ?
H16E_2 C16_2 H16F_2 109.5 . . ?
C12_2 C17_2 H17A_2 109.5 . . ?
C12_2 C17_2 H17B_2 109.5 . . ?
H17A_2 C17_2 H17B_2 109.5 . . ?
C12_2 C17_2 H17C_2 109.5 . . ?
H17A_2 C17_2 H17C_2 109.5 . . ?
H17B_2 C17_2 H17C_2 109.5 . . ?
C14_2 C18_2 H18A_2 109.5 . . ?
C14_2 C18_2 H18B_2 109.5 . . ?
H18A_2 C18_2 H18B_2 109.5 . . ?
C14_2 C18_2 H18C_2 109.5 . . ?
H18A_2 C18_2 H18C_2 109.5 . . ?
H18B_2 C18_2 H18C_2 109.5 . . ?
C15_2 C19_2 H19A_2 109.5 . . ?
C15_2 C19_2 H19B_2 109.5 . . ?
H19A_2 C19_2 H19B_2 109.5 . . ?
C15_2 C19_2 H19C_2 109.5 . . ?
H19A_2 C19_2 H19C_2 109.5 . . ?
H19B_2 C19_2 H19C_2 109.5 . . ?
C7_3 S1_3 C1_3 103.11(12) . . ?
C2_3 C1_3 C6_3 119.6(2) . . ?
C2_3 C1_3 S1_3 117.0(2) . . ?
C6_3 C1_3 S1_3 123.4(2) . . ?
C3_3 C2_3 C1_3 120.6(3) . . ?
C3_3 C2_3 H2_3 119.7 . . ?
C1_3 C2_3 H2_3 119.7 . . ?
C4_3 C3_3 C2_3 118.4(3) . . ?
C4_3 C3_3 H3_3 120.8 . . ?
C2_3 C3_3 H3_3 120.8 . . ?
F1_3 C4_3 C3_3 118.6(3) . . ?
F1_3 C4_3 C5_3 118.5(3) . . ?
C3_3 C4_3 C5_3 122.9(3) . . ?
C4_3 C5_3 C6_3 118.6(3) . . ?
C4_3 C5_3 H5_3 120.7 . . ?
C6_3 C5_3 H5_3 120.7 . . ?
C5_3 C6_3 C1_3 120.0(3) . . ?
C5_3 C6_3 H6_3 120 . . ?
C1_3 C6_3 H6_3 120 . . ?
C8_3 C7_3 C15_3 108.3(2) . . ?
C8_3 C7_3 S1_3 126.1(2) . . ?
C15_3 C7_3 S1_3 125.26(19) . . ?
C7_3 C8_3 C9_3 105.8(2) . . ?
C7_3 C8_3 C16_3 127.9(2) . . ?
C9_3 C8_3 C16_3 126.4(2) . . ?
C10_3 C9_3 N2_3 120.1(2) . . ?
C10_3 C9_3 C8_3 131.1(2) . . ?
N2_3 C9_3 C8_3 108.9(2) . . ?
C11_3 C10_3 C9_3 122.3(2) . . ?
C11_3 C10_3 H10_3 118.8 . . ?
C9_3 C10_3 H10_3 118.8 . . ?
C10_3 C11_3 N1_3 120.1(2) . . ?
C10_3 C11_3 C12_3 131.0(2) . . ?
N1_3 C11_3 C12_3 108.9(2) . . ?
C13_3 C12_3 C11_3 104.9(2) . . ?
C13_3 C12_3 C17_3 127.9(2) . . ?
C11_3 C12_3 C17_3 127.2(2) . . ?
C12_3 C13_3 C14_3 110.0(2) . . ?
C12_3 C13_3 Br1_3 125.44(18) . . ?
C14_3 C13_3 Br1_3 124.53(18) . . ?
N1_3 C14_3 C13_3 108.1(2) . . ?
N1_3 C14_3 C18_3 123.2(2) . . ?
C13_3 C14_3 C18_3 128.7(2) . . ?
C14_3 N1_3 C11_3 108.11(19) . . ?
C14_3 N1_3 B1_3 126.6(2) . . ?
C11_3 N1_3 B1_3 125.28(19) . . ?
F2_3 B1_3 F3_3 109.4(2) . . ?
F2_3 B1_3 N1_3 110.2(2) . . ?
F3_3 B1_3 N1_3 109.71(19) . . ?
F2_3 B1_3 N2_3 110.21(19) . . ?
F3_3 B1_3 N2_3 110.5(2) . . ?
N1_3 B1_3 N2_3 106.83(19) . . ?
C15_3 N2_3 C9_3 107.9(2) . . ?
C15_3 N2_3 B1_3 126.8(2) . . ?
C9_3 N2_3 B1_3 125.36(19) . . ?
N2_3 C15_3 C7_3 109.2(2) . . ?
N2_3 C15_3 C19_3 123.1(2) . . ?
C7_3 C15_3 C19_3 127.7(2) . . ?
C8_3 C16_3 H16A_3 109.5 . . ?
C8_3 C16_3 H16B_3 109.5 . . ?
H16A_3 C16_3 H16B_3 109.5 . . ?
C8_3 C16_3 H16C_3 109.5 . . ?
H16A_3 C16_3 H16C_3 109.5 . . ?
H16B_3 C16_3 H16C_3 109.5 . . ?
C12_3 C17_3 H17A_3 109.5 . . ?
C12_3 C17_3 H17B_3 109.5 . . ?
H17A_3 C17_3 H17B_3 109.5 . . ?
C12_3 C17_3 H17C_3 109.5 . . ?
H17A_3 C17_3 H17C_3 109.5 . . ?
H17B_3 C17_3 H17C_3 109.5 . . ?
C14_3 C18_3 H18A_3 109.5 . . ?
C14_3 C18_3 H18B_3 109.5 . . ?
H18A_3 C18_3 H18B_3 109.5 . . ?
C14_3 C18_3 H18C_3 109.5 . . ?
H18A_3 C18_3 H18C_3 109.5 . . ?
H18B_3 C18_3 H18C_3 109.5 . . ?
C15_3 C19_3 H19A_3 109.5 . . ?
C15_3 C19_3 H19B_3 109.5 . . ?
H19A_3 C19_3 H19B_3 109.5 . . ?
C15_3 C19_3 H19C_3 109.5 . . ?
H19A_3 C19_3 H19C_3 109.5 . . ?
H19B_3 C19_3 H19C_3 109.5 . . ?
C7_4 S1_4 C1_4 103.61(11) . . ?
C6_4 C1_4 C2_4 119.7(2) . . ?
C6_4 C1_4 S1_4 124.24(18) . . ?
C2_4 C1_4 S1_4 116.07(19) . . ?
C3_4 C2_4 C1_4 120.4(2) . . ?
C3_4 C2_4 H2_4 119.8 . . ?
C1_4 C2_4 H2_4 119.8 . . ?
C4_4 C3_4 C2_4 118.5(2) . . ?
C4_4 C3_4 H3_4 120.7 . . ?
C2_4 C3_4 H3_4 120.7 . . ?
F1_4 C4_4 C5_4 118.7(2) . . ?
F1_4 C4_4 C3_4 118.7(2) . . ?
C5_4 C4_4 C3_4 122.6(2) . . ?
C4_4 C5_4 C6_4 118.5(2) . . ?
C4_4 C5_4 H5_4 120.7 . . ?
C6_4 C5_4 H5_4 120.7 . . ?
C1_4 C6_4 C5_4 120.3(2) . . ?
C1_4 C6_4 H6_4 119.9 . . ?
C5_4 C6_4 H6_4 119.9 . . ?
C8_4 C7_4 C15_4 108.4(2) . . ?
C8_4 C7_4 S1_4 127.52(19) . . ?
C15_4 C7_4 S1_4 124.03(19) . . ?
C7_4 C8_4 C9_4 106.0(2) . . ?
C7_4 C8_4 C16_4 127.4(2) . . ?
C9_4 C8_4 C16_4 126.6(2) . . ?
C10_4 C9_4 N2_4 120.3(2) . . ?
C10_4 C9_4 C8_4 131.1(2) . . ?
N2_4 C9_4 C8_4 108.6(2) . . ?
C11_4 C10_4 C9_4 122.1(2) . . ?
C11_4 C10_4 H10_4 119 . . ?
C9_4 C10_4 H10_4 119 . . ?
C10_4 C11_4 N1_4 120.0(2) . . ?
C10_4 C11_4 C12_4 131.3(2) . . ?
N1_4 C11_4 C12_4 108.76(19) . . ?
C13_4 C12_4 C11_4 104.8(2) . . ?
C13_4 C12_4 C17_4 128.2(2) . . ?
C11_4 C12_4 C17_4 127.0(2) . . ?
C12_4 C13_4 C14_4 110.3(2) . . ?
C12_4 C13_4 Br1_4 126.61(18) . . ?
C14_4 C13_4 Br1_4 123.04(17) . . ?
N1_4 C14_4 C13_4 107.8(2) . . ?
N1_4 C14_4 C18_4 123.4(2) . . ?
C13_4 C14_4 C18_4 128.8(2) . . ?
C14_4 N1_4 C11_4 108.38(19) . . ?
C14_4 N1_4 B1_4 125.93(19) . . ?
C11_4 N1_4 B1_4 125.66(19) . . ?
F2_4 B1_4 F3_4 109.71(19) . . ?
F2_4 B1_4 N2_4 110.40(19) . . ?
F3_4 B1_4 N2_4 110.39(19) . . ?
F2_4 B1_4 N1_4 109.73(19) . . ?
F3_4 B1_4 N1_4 109.77(18) . . ?
N2_4 B1_4 N1_4 106.79(18) . . ?
C15_4 N2_4 C9_4 108.39(19) . . ?
C15_4 N2_4 B1_4 126.52(19) . . ?
C9_4 N2_4 B1_4 125.09(18) . . ?
N2_4 C15_4 C7_4 108.6(2) . . ?
N2_4 C15_4 C19_4 122.6(2) . . ?
C7_4 C15_4 C19_4 128.8(2) . . ?
C8_4 C16_4 H16A_4 109.5 . . ?
C8_4 C16_4 H16B_4 109.5 . . ?
H16A_4 C16_4 H16B_4 109.5 . . ?
C8_4 C16_4 H16C_4 109.5 . . ?
H16A_4 C16_4 H16C_4 109.5 . . ?
H16B_4 C16_4 H16C_4 109.5 . . ?
C12_4 C17_4 H17A_4 109.5 . . ?
C12_4 C17_4 H17B_4 109.5 . . ?
H17A_4 C17_4 H17B_4 109.5 . . ?
C12_4 C17_4 H17C_4 109.5 . . ?
H17A_4 C17_4 H17C_4 109.5 . . ?
H17B_4 C17_4 H17C_4 109.5 . . ?
C14_4 C18_4 H18A_4 109.5 . . ?
C14_4 C18_4 H18B_4 109.5 . . ?
H18A_4 C18_4 H18B_4 109.5 . . ?
C14_4 C18_4 H18C_4 109.5 . . ?
H18A_4 C18_4 H18C_4 109.5 . . ?
H18B_4 C18_4 H18C_4 109.5 . . ?
C15_4 C19_4 H19A_4 109.5 . . ?
C15_4 C19_4 H19B_4 109.5 . . ?
H19A_4 C19_4 H19B_4 109.5 . . ?
C15_4 C19_4 H19C_4 109.5 . . ?
H19A_4 C19_4 H19C_4 109.5 . . ?
H19B_4 C19_4 H19C_4 109.5 . . ?

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
C7_1 S1_1 C1_1 C2_1 137.3(2) . . . . ?
C7_1 S1_1 C1_1 C6_1 -44.0(2) . . . . ?
C6_1 C1_1 C2_1 C3_1 0.4(4) . . . . ?
S1_1 C1_1 C2_1 C3_1 179.14(19) . . . . ?
C1_1 C2_1 C3_1 C4_1 1.0(4) . . . . ?
C2_1 C3_1 C4_1 F1_1 178.6(2) . . . . ?
C2_1 C3_1 C4_1 C5_1 -1.3(4) . . . . ?
F1_1 C4_1 C5_1 C6_1 -179.8(2) . . . . ?
C3_1 C4_1 C5_1 C6_1 0.2(4) . . . . ?
C4_1 C5_1 C6_1 C1_1 1.3(4) . . . . ?
C2_1 C1_1 C6_1 C5_1 -1.6(4) . . . . ?
S1_1 C1_1 C6_1 C5_1 179.7(2) . . . . ?
C1_1 S1_1 C7_1 C8_1 -56.1(2) . . . . ?
C1_1 S1_1 C7_1 C15_1 126.6(2) . . . . ?
C15_1 C7_1 C8_1 C9_1 -1.1(3) . . . . ?
S1_1 C7_1 C8_1 C9_1 -178.73(18) . . . . ?
C15_1 C7_1 C8_1 C16_1 179.0(2) . . . . ?
S1_1 C7_1 C8_1 C16_1 1.4(4) . . . . ?
C7_1 C8_1 C9_1 C10_1 -176.9(2) . . . . ?
C16_1 C8_1 C9_1 C10_1 3.0(4) . . . . ?
C7_1 C8_1 C9_1 N2_1 1.4(3) . . . . ?
C16_1 C8_1 C9_1 N2_1 -178.7(2) . . . . ?
N2_1 C9_1 C10_1 C11_1 0.5(3) . . . . ?
C8_1 C9_1 C10_1 C11_1 178.7(2) . . . . ?
C9_1 C10_1 C11_1 N1_1 1.1(3) . . . . ?
C9_1 C10_1 C11_1 C12_1 -179.6(2) . . . . ?
C10_1 C11_1 C12_1 C13_1 179.8(2) . . . . ?
N1_1 C11_1 C12_1 C13_1 -0.9(2) . . . . ?
C10_1 C11_1 C12_1 C17_1 0.4(4) . . . . ?
N1_1 C11_1 C12_1 C17_1 179.8(2) . . . . ?
C11_1 C12_1 C13_1 C14_1 1.0(3) . . . . ?
C17_1 C12_1 C13_1 C14_1 -179.6(2) . . . . ?
C11_1 C12_1 C13_1 Br1_1 179.92(17) . . . . ?
C17_1 C12_1 C13_1 Br1_1 -0.7(4) . . . . ?
C12_1 C13_1 C14_1 N1_1 -0.8(3) . . . . ?
Br1_1 C13_1 C14_1 N1_1 -179.74(16) . . . . ?
C12_1 C13_1 C14_1 C18_1 178.7(2) . . . . ?
Br1_1 C13_1 C14_1 C18_1 -0.3(4) . . . . ?
C13_1 C14_1 N1_1 C11_1 0.2(2) . . . . ?
C18_1 C14_1 N1_1 C11_1 -179.3(2) . . . . ?
C13_1 C14_1 N1_1 B1_1 177.5(2) . . . . ?
C18_1 C14_1 N1_1 B1_1 -2.0(4) . . . . ?
C10_1 C11_1 N1_1 C14_1 179.8(2) . . . . ?
C12_1 C11_1 N1_1 C14_1 0.4(2) . . . . ?
C10_1 C11_1 N1_1 B1_1 2.5(3) . . . . ?
C12_1 C11_1 N1_1 B1_1 -176.9(2) . . . . ?
C14_1 N1_1 B1_1 F2_1 56.4(3) . . . . ?
C11_1 N1_1 B1_1 F2_1 -126.8(2) . . . . ?
C14_1 N1_1 B1_1 F3_1 -64.0(3) . . . . ?
C11_1 N1_1 B1_1 F3_1 112.8(2) . . . . ?
C14_1 N1_1 B1_1 N2_1 176.8(2) . . . . ?
C11_1 N1_1 B1_1 N2_1 -6.4(3) . . . . ?
C10_1 C9_1 N2_1 C15_1 177.3(2) . . . . ?
C8_1 C9_1 N2_1 C15_1 -1.2(3) . . . . ?
C10_1 C9_1 N2_1 B1_1 -5.8(3) . . . . ?
C8_1 C9_1 N2_1 B1_1 175.7(2) . . . . ?
F2_1 B1_1 N2_1 C15_1 -55.6(3) . . . . ?
F3_1 B1_1 N2_1 C15_1 65.6(3) . . . . ?
N1_1 B1_1 N2_1 C15_1 -175.7(2) . . . . ?
F2_1 B1_1 N2_1 C9_1 128.1(2) . . . . ?
F3_1 B1_1 N2_1 C9_1 -110.7(2) . . . . ?
N1_1 B1_1 N2_1 C9_1 8.0(3) . . . . ?
C9_1 N2_1 C15_1 C7_1 0.5(3) . . . . ?
B1_1 N2_1 C15_1 C7_1 -176.3(2) . . . . ?
C9_1 N2_1 C15_1 C19_1 179.9(2) . . . . ?
B1_1 N2_1 C15_1 C19_1 3.1(4) . . . . ?
C8_1 C7_1 C15_1 N2_1 0.4(3) . . . . ?
S1_1 C7_1 C15_1 N2_1 178.07(17) . . . . ?
C8_1 C7_1 C15_1 C19_1 -178.9(2) . . . . ?
S1_1 C7_1 C15_1 C19_1 -1.3(4) . . . . ?
C7_2 S1_2 C1_2 C6_2 -36.4(2) . . . . ?
C7_2 S1_2 C1_2 C2_2 144.8(2) . . . . ?
C6_2 C1_2 C2_2 C3_2 -1.3(4) . . . . ?
S1_2 C1_2 C2_2 C3_2 177.4(2) . . . . ?
C1_2 C2_2 C3_2 C4_2 0.4(4) . . . . ?
C2_2 C3_2 C4_2 F1_2 179.5(2) . . . . ?
C2_2 C3_2 C4_2 C5_2 0.9(4) . . . . ?
F1_2 C4_2 C5_2 C6_2 -179.8(2) . . . . ?
C3_2 C4_2 C5_2 C6_2 -1.2(4) . . . . ?
C2_2 C1_2 C6_2 C5_2 1.0(4) . . . . ?
S1_2 C1_2 C6_2 C5_2 -177.7(2) . . . . ?
C4_2 C5_2 C6_2 C1_2 0.3(4) . . . . ?
C1_2 S1_2 C7_2 C8_2 126.2(2) . . . . ?
C1_2 S1_2 C7_2 C15_2 -60.5(2) . . . . ?
C15_2 C7_2 C8_2 C9_2 0.9(3) . . . . ?
S1_2 C7_2 C8_2 C9_2 175.20(18) . . . . ?
C15_2 C7_2 C8_2 C16_2 -179.5(2) . . . . ?
S1_2 C7_2 C8_2 C16_2 -5.1(4) . . . . ?
C7_2 C8_2 C9_2 C10_2 178.5(2) . . . . ?
C16_2 C8_2 C9_2 C10_2 -1.2(4) . . . . ?
C7_2 C8_2 C9_2 N2_2 -0.4(3) . . . . ?
C16_2 C8_2 C9_2 N2_2 179.9(2) . . . . ?
N2_2 C9_2 C10_2 C11_2 0.8(3) . . . . ?
C8_2 C9_2 C10_2 C11_2 -178.0(2) . . . . ?
C9_2 C10_2 C11_2 N1_2 -0.4(3) . . . . ?
C9_2 C10_2 C11_2 C12_2 177.8(2) . . . . ?
C10_2 C11_2 C12_2 C13_2 -178.1(2) . . . . ?
N1_2 C11_2 C12_2 C13_2 0.2(3) . . . . ?
C10_2 C11_2 C12_2 C17_2 1.4(4) . . . . ?
N1_2 C11_2 C12_2 C17_2 179.6(2) . . . . ?
C11_2 C12_2 C13_2 C14_2 -0.5(3) . . . . ?
C17_2 C12_2 C13_2 C14_2 -180.0(2) . . . . ?
C11_2 C12_2 C13_2 Br1_2 178.37(17) . . . . ?
C17_2 C12_2 C13_2 Br1_2 -1.1(4) . . . . ?
C12_2 C13_2 C14_2 N1_2 0.6(3) . . . . ?
Br1_2 C13_2 C14_2 N1_2 -178.25(16) . . . . ?
C12_2 C13_2 C14_2 C18_2 -179.8(2) . . . . ?
Br1_2 C13_2 C14_2 C18_2 1.3(4) . . . . ?
C13_2 C14_2 N1_2 C11_2 -0.5(3) . . . . ?
C18_2 C14_2 N1_2 C11_2 179.9(2) . . . . ?
C13_2 C14_2 N1_2 B1_2 -177.5(2) . . . . ?
C18_2 C14_2 N1_2 B1_2 3.0(4) . . . . ?
C10_2 C11_2 N1_2 C14_2 178.7(2) . . . . ?
C12_2 C11_2 N1_2 C14_2 0.2(3) . . . . ?
C10_2 C11_2 N1_2 B1_2 -4.3(3) . . . . ?
C12_2 C11_2 N1_2 B1_2 177.2(2) . . . . ?
C14_2 N1_2 B1_2 F2_2 -55.9(3) . . . . ?
C11_2 N1_2 B1_2 F2_2 127.6(2) . . . . ?
C14_2 N1_2 B1_2 F3_2 64.6(3) . . . . ?
C11_2 N1_2 B1_2 F3_2 -111.9(2) . . . . ?
C14_2 N1_2 B1_2 N2_2 -176.4(2) . . . . ?
C11_2 N1_2 B1_2 N2_2 7.1(3) . . . . ?
C10_2 C9_2 N2_2 C15_2 -179.2(2) . . . . ?
C8_2 C9_2 N2_2 C15_2 -0.2(3) . . . . ?
C10_2 C9_2 N2_2 B1_2 3.4(3) . . . . ?
C8_2 C9_2 N2_2 B1_2 -177.6(2) . . . . ?
F2_2 B1_2 N2_2 C15_2 55.9(3) . . . . ?
F3_2 B1_2 N2_2 C15_2 -64.6(3) . . . . ?
N1_2 B1_2 N2_2 C15_2 176.5(2) . . . . ?
F2_2 B1_2 N2_2 C9_2 -127.3(2) . . . . ?
F3_2 B1_2 N2_2 C9_2 112.3(2) . . . . ?
N1_2 B1_2 N2_2 C9_2 -6.7(3) . . . . ?
C9_2 N2_2 C15_2 C7_2 0.8(3) . . . . ?
B1_2 N2_2 C15_2 C7_2 178.0(2) . . . . ?
C9_2 N2_2 C15_2 C19_2 -179.6(2) . . . . ?
B1_2 N2_2 C15_2 C19_2 -2.4(4) . . . . ?
C8_2 C7_2 C15_2 N2_2 -1.1(3) . . . . ?
S1_2 C7_2 C15_2 N2_2 -175.35(17) . . . . ?
C8_2 C7_2 C15_2 C19_2 179.4(2) . . . . ?
S1_2 C7_2 C15_2 C19_2 5.1(4) . . . . ?
C7_3 S1_3 C1_3 C2_3 149.6(2) . . . . ?
C7_3 S1_3 C1_3 C6_3 -33.2(3) . . . . ?
C6_3 C1_3 C2_3 C3_3 0.3(4) . . . . ?
S1_3 C1_3 C2_3 C3_3 177.6(2) . . . . ?
C1_3 C2_3 C3_3 C4_3 0.8(4) . . . . ?
C2_3 C3_3 C4_3 F1_3 179.2(2) . . . . ?
C2_3 C3_3 C4_3 C5_3 -0.9(4) . . . . ?
F1_3 C4_3 C5_3 C6_3 179.9(2) . . . . ?
C3_3 C4_3 C5_3 C6_3 0.0(4) . . . . ?
C4_3 C5_3 C6_3 C1_3 1.1(4) . . . . ?
C2_3 C1_3 C6_3 C5_3 -1.2(4) . . . . ?
S1_3 C1_3 C6_3 C5_3 -178.3(2) . . . . ?
C1_3 S1_3 C7_3 C8_3 121.9(2) . . . . ?
C1_3 S1_3 C7_3 C15_3 -64.9(2) . . . . ?
C15_3 C7_3 C8_3 C9_3 0.2(3) . . . . ?
S1_3 C7_3 C8_3 C9_3 174.30(18) . . . . ?
C15_3 C7_3 C8_3 C16_3 -179.3(2) . . . . ?
S1_3 C7_3 C8_3 C16_3 -5.2(4) . . . . ?
C7_3 C8_3 C9_3 C10_3 178.9(2) . . . . ?
C16_3 C8_3 C9_3 C10_3 -1.5(4) . . . . ?
C7_3 C8_3 C9_3 N2_3 -0.1(3) . . . . ?
C16_3 C8_3 C9_3 N2_3 179.4(2) . . . . ?
N2_3 C9_3 C10_3 C11_3 0.6(3) . . . . ?
C8_3 C9_3 C10_3 C11_3 -178.3(2) . . . . ?
C9_3 C10_3 C11_3 N1_3 -0.8(3) . . . . ?
C9_3 C10_3 C11_3 C12_3 -179.5(2) . . . . ?
C10_3 C11_3 C12_3 C13_3 178.8(2) . . . . ?
N1_3 C11_3 C12_3 C13_3 0.0(3) . . . . ?
C10_3 C11_3 C12_3 C17_3 -1.0(4) . . . . ?
N1_3 C11_3 C12_3 C17_3 -179.8(2) . . . . ?
C11_3 C12_3 C13_3 C14_3 0.0(3) . . . . ?
C17_3 C12_3 C13_3 C14_3 179.8(2) . . . . ?
C11_3 C12_3 C13_3 Br1_3 -178.06(17) . . . . ?
C17_3 C12_3 C13_3 Br1_3 1.7(4) . . . . ?
C12_3 C13_3 C14_3 N1_3 0.0(3) . . . . ?
Br1_3 C13_3 C14_3 N1_3 178.11(16) . . . . ?
C12_3 C13_3 C14_3 C18_3 179.6(2) . . . . ?
Br1_3 C13_3 C14_3 C18_3 -2.3(4) . . . . ?
C13_3 C14_3 N1_3 C11_3 0.0(3) . . . . ?
C18_3 C14_3 N1_3 C11_3 -179.7(2) . . . . ?
C13_3 C14_3 N1_3 B1_3 -178.2(2) . . . . ?
C18_3 C14_3 N1_3 B1_3 2.1(4) . . . . ?
C10_3 C11_3 N1_3 C14_3 -178.9(2) . . . . ?
C12_3 C11_3 N1_3 C14_3 0.0(3) . . . . ?
C10_3 C11_3 N1_3 B1_3 -0.7(3) . . . . ?
C12_3 C11_3 N1_3 B1_3 178.3(2) . . . . ?
C14_3 N1_3 B1_3 F2_3 -60.4(3) . . . . ?
C11_3 N1_3 B1_3 F2_3 121.7(2) . . . . ?
C14_3 N1_3 B1_3 F3_3 60.1(3) . . . . ?
C11_3 N1_3 B1_3 F3_3 -117.9(2) . . . . ?
C14_3 N1_3 B1_3 N2_3 179.9(2) . . . . ?
C11_3 N1_3 B1_3 N2_3 2.0(3) . . . . ?
C10_3 C9_3 N2_3 C15_3 -179.2(2) . . . . ?
C8_3 C9_3 N2_3 C15_3 0.0(3) . . . . ?
C10_3 C9_3 N2_3 B1_3 1.1(3) . . . . ?
C8_3 C9_3 N2_3 B1_3 -179.8(2) . . . . ?
F2_3 B1_3 N2_3 C15_3 58.4(3) . . . . ?
F3_3 B1_3 N2_3 C15_3 -62.6(3) . . . . ?
N1_3 B1_3 N2_3 C15_3 178.1(2) . . . . ?
F2_3 B1_3 N2_3 C9_3 -121.9(2) . . . . ?
F3_3 B1_3 N2_3 C9_3 117.1(2) . . . . ?
N1_3 B1_3 N2_3 C9_3 -2.2(3) . . . . ?
C9_3 N2_3 C15_3 C7_3 0.1(3) . . . . ?
B1_3 N2_3 C15_3 C7_3 179.9(2) . . . . ?
C9_3 N2_3 C15_3 C19_3 179.4(2) . . . . ?
B1_3 N2_3 C15_3 C19_3 -0.8(4) . . . . ?
C8_3 C7_3 C15_3 N2_3 -0.2(3) . . . . ?
S1_3 C7_3 C15_3 N2_3 -174.37(17) . . . . ?
C8_3 C7_3 C15_3 C19_3 -179.4(2) . . . . ?
S1_3 C7_3 C15_3 C19_3 6.4(4) . . . . ?
C7_4 S1_4 C1_4 C6_4 -4.8(2) . . . . ?
C7_4 S1_4 C1_4 C2_4 176.37(19) . . . . ?
C6_4 C1_4 C2_4 C3_4 -1.3(4) . . . . ?
S1_4 C1_4 C2_4 C3_4 177.6(2) . . . . ?
C1_4 C2_4 C3_4 C4_4 -0.1(4) . . . . ?
C2_4 C3_4 C4_4 F1_4 -178.8(2) . . . . ?
C2_4 C3_4 C4_4 C5_4 1.5(4) . . . . ?
F1_4 C4_4 C5_4 C6_4 178.9(2) . . . . ?
C3_4 C4_4 C5_4 C6_4 -1.4(4) . . . . ?
C2_4 C1_4 C6_4 C5_4 1.4(4) . . . . ?
S1_4 C1_4 C6_4 C5_4 -177.4(2) . . . . ?
C4_4 C5_4 C6_4 C1_4 -0.1(4) . . . . ?
C1_4 S1_4 C7_4 C8_4 72.2(2) . . . . ?
C1_4 S1_4 C7_4 C15_4 -110.5(2) . . . . ?
C15_4 C7_4 C8_4 C9_4 1.4(3) . . . . ?
S1_4 C7_4 C8_4 C9_4 179.09(18) . . . . ?
C15_4 C7_4 C8_4 C16_4 -179.6(2) . . . . ?
S1_4 C7_4 C8_4 C16_4 -1.9(4) . . . . ?
C7_4 C8_4 C9_4 C10_4 176.5(2) . . . . ?
C16_4 C8_4 C9_4 C10_4 -2.5(4) . . . . ?
C7_4 C8_4 C9_4 N2_4 -1.7(3) . . . . ?
C16_4 C8_4 C9_4 N2_4 179.2(2) . . . . ?
N2_4 C9_4 C10_4 C11_4 -0.3(3) . . . . ?
C8_4 C9_4 C10_4 C11_4 -178.4(2) . . . . ?
C9_4 C10_4 C11_4 N1_4 -0.4(3) . . . . ?
C9_4 C10_4 C11_4 C12_4 -179.8(2) . . . . ?
C10_4 C11_4 C12_4 C13_4 179.5(2) . . . . ?
N1_4 C11_4 C12_4 C13_4 0.1(2) . . . . ?
C10_4 C11_4 C12_4 C17_4 -0.4(4) . . . . ?
N1_4 C11_4 C12_4 C17_4 -179.9(2) . . . . ?
C11_4 C12_4 C13_4 C14_4 -0.4(3) . . . . ?
C17_4 C12_4 C13_4 C14_4 179.6(2) . . . . ?
C11_4 C12_4 C13_4 Br1_4 -177.48(17) . . . . ?
C17_4 C12_4 C13_4 Br1_4 2.5(4) . . . . ?
C12_4 C13_4 C14_4 N1_4 0.6(3) . . . . ?
Br1_4 C13_4 C14_4 N1_4 177.79(16) . . . . ?
C12_4 C13_4 C14_4 C18_4 -179.9(2) . . . . ?
Br1_4 C13_4 C14_4 C18_4 -2.7(4) . . . . ?
C13_4 C14_4 N1_4 C11_4 -0.5(2) . . . . ?
C18_4 C14_4 N1_4 C11_4 180.0(2) . . . . ?
C13_4 C14_4 N1_4 B1_4 -178.6(2) . . . . ?
C18_4 C14_4 N1_4 B1_4 1.9(4) . . . . ?
C10_4 C11_4 N1_4 C14_4 -179.3(2) . . . . ?
C12_4 C11_4 N1_4 C14_4 0.3(2) . . . . ?
C10_4 C11_4 N1_4 B1_4 -1.2(3) . . . . ?
C12_4 C11_4 N1_4 B1_4 178.4(2) . . . . ?
C14_4 N1_4 B1_4 F2_4 -59.6(3) . . . . ?
C11_4 N1_4 B1_4 F2_4 122.6(2) . . . . ?
C14_4 N1_4 B1_4 F3_4 61.0(3) . . . . ?
C11_4 N1_4 B1_4 F3_4 -116.8(2) . . . . ?
C14_4 N1_4 B1_4 N2_4 -179.3(2) . . . . ?
C11_4 N1_4 B1_4 N2_4 2.9(3) . . . . ?
C10_4 C9_4 N2_4 C15_4 -177.1(2) . . . . ?
C8_4 C9_4 N2_4 C15_4 1.4(3) . . . . ?
C10_4 C9_4 N2_4 B1_4 2.7(3) . . . . ?
C8_4 C9_4 N2_4 B1_4 -178.8(2) . . . . ?
F2_4 B1_4 N2_4 C15_4 56.9(3) . . . . ?
F3_4 B1_4 N2_4 C15_4 -64.6(3) . . . . ?
N1_4 B1_4 N2_4 C15_4 176.1(2) . . . . ?
F2_4 B1_4 N2_4 C9_4 -122.9(2) . . . . ?
F3_4 B1_4 N2_4 C9_4 115.6(2) . . . . ?
N1_4 B1_4 N2_4 C9_4 -3.7(3) . . . . ?
C9_4 N2_4 C15_4 C7_4 -0.5(3) . . . . ?
B1_4 N2_4 C15_4 C7_4 179.7(2) . . . . ?
C9_4 N2_4 C15_4 C19_4 -179.8(2) . . . . ?
B1_4 N2_4 C15_4 C19_4 0.4(4) . . . . ?
C8_4 C7_4 C15_4 N2_4 -0.6(3) . . . . ?
S1_4 C7_4 C15_4 N2_4 -178.38(17) . . . . ?
C8_4 C7_4 C15_4 C19_4 178.6(2) . . . . ?
S1_4 C7_4 C15_4 C19_4 0.8(4) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
C19_1 H19A_1 S1_1 0.98 2.88 3.356(3) 110.9 . yes
C19_1 H19B_1 F1_2 0.98 2.6 3.504(3) 153.6 1_556 yes
C10_1 H10_1 F3_2 0.95 2.55 3.173(3) 123.2 . yes
C18_1 H18B_1 F3_1 0.98 2.58 3.243(3) 125.4 . yes
C18_1 H18C_1 F2_3 0.98 2.38 3.213(3) 142.4 . yes
C18_1 H18D_1 F2_1 0.98 2.37 3.106(3) 131.1 . yes
C18_1 H18C_1 F2_3 0.98 2.38 3.213(3) 142.4 . yes
C18_1 H18F_1 F3_1 0.98 2.32 3.213(3) 151.4 2_766 yes
C2_2 H2_2 F1_4 0.95 2.51 3.461(3) 175.2 . yes
C6_2 H6_2 Br1_3 0.95 3.12 3.596(3) 112.5 2_766 yes
C19_2 H19B_2 F3_2 0.98 2.61 3.248(3) 123 . yes
C18_2 H18B_2 F2_4 0.98 2.44 3.261(3) 141.2 2_655 yes
C18_2 H18C_2 F3_2 0.98 2.6 3.269(3) 125.9 . yes
C18_2 H18C_2 F3_2 0.98 2.57 3.207(3) 122.5 2_655 yes
C19_3 H19B_3 F3_3 0.98 2.55 3.221(3) 126 . yes
C19_3 H19B_3 F3_4 0.98 2.5 3.330(3) 142.6 2_666 yes
C18_3 H18C_3 F3_3 0.98 2.46 3.170(3) 128.6 . yes
C5_4 H5_4 S1_2 0.95 2.98 3.862(3) 154.2 . yes
C19_4 H19A_4 S1_4 0.98 2.87 3.342(3) 110.8 . yes
C19_4 H19A_4 F1_4 0.98 2.5 3.349(3) 144.3 2_665 yes
C19_4 H19B_4 F3_3 0.98 2.64 3.603(3) 167.9 2_666 yes
C18_4 H18C_4 F3_4 0.98 2.46 3.168(3) 129.2 . yes

