# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# 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_Probe_3
_database_code_depnum_ccdc_archive 'CCDC 2150059'
loop_
_audit_author_name
_audit_author_address
'Ray J Butcher'
;Howard University, Washington DC, USA
United States of America
;
_audit_update_record             
;
2022-06-07 deposited with the CCDC.	2022-06-09 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         'C26 H23.77 B2 Br1.23 F4 N5 Te2'
_chemical_formula_sum            'C26 H23.77 B2 Br1.23 F4 N5 Te2'
_chemical_formula_weight         857.53

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'
Te Te -0.5308 1.6751 '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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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'

_cell_length_a                   12.0491(9)
_cell_length_b                   12.3467(9)
_cell_length_c                   12.4561(9)
_cell_angle_alpha                61.172(3)
_cell_angle_beta                 62.951(2)
_cell_angle_gamma                81.418(3)
_cell_volume                     1440.00(19)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    7512
_cell_measurement_theta_min      2.23
_cell_measurement_theta_max      28.18

_exptl_crystal_description       prism
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.978
_exptl_crystal_F_000             816
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.11
_exptl_absorpt_coefficient_mu    3.788
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4263
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_process_details   'Sadabs (Sheldrick, 1996)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            5885
_diffrn_reflns_av_unetI/netI     0.0991
_diffrn_reflns_av_R_equivalents  0.1410
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         1.905
_diffrn_reflns_theta_max         26.372
_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             5885
_reflns_number_gt                4318
_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 APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT (Sheldrick, 2015a)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2015b)'
_computing_molecular_graphics    'Bruker SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'Bruker SHELXTL (Sheldrick, 2008)'
_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)+(0.0518P)²+0.2178P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5885
_refine_ls_number_parameters     382
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0772
_refine_ls_R_factor_gt           0.0523
_refine_ls_wR_factor_ref         0.1287
_refine_ls_wR_factor_gt          0.1174
_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
Te1 Te 0.04116(4) 0.78199(4) 0.45008(4) 0.03113(14) Uani 1 1 d . . . . .
Te2 Te 0.27178(4) 0.15683(4) 0.54262(5) 0.03565(15) Uani 1 1 d . . . . .
F1 F 0.3762(3) 0.2271(3) 0.7790(3) 0.0291(8) Uani 1 1 d . . . . .
F2 F 0.5333(3) 0.3711(3) 0.5871(3) 0.0283(8) Uani 1 1 d . . . . .
F3 F 0.7825(4) 0.4636(4) 0.7270(3) 0.0401(10) Uani 1 1 d . . . . .
F4 F 0.6541(4) 0.4199(4) 0.9472(3) 0.0412(10) Uani 1 1 d . . . . .
N1 N 0.2135(4) 0.4552(5) 0.6564(5) 0.0259(12) Uani 1 1 d . . . . .
N2 N 0.3663(4) 0.4400(4) 0.7370(4) 0.0230(11) Uani 1 1 d . . . . .
N3 N 0.5277(5) 0.3024(5) 0.8038(4) 0.0245(11) Uani 1 1 d . . . . .
N4 N 0.5664(5) 0.3913(5) 0.8223(5) 0.0281(12) Uani 1 1 d . . . . .
N5 N 0.7183(5) 0.2487(5) 0.8943(5) 0.0305(13) Uani 1 1 d . . . . .
B1 B 0.4472(6) 0.3341(7) 0.7220(6) 0.0242(15) Uani 1 1 d . . . . .
B2 B 0.6837(7) 0.3841(8) 0.8482(7) 0.0326(18) Uani 1 1 d . . . . .
C1 C 0.1151(5) 0.5295(6) 0.6254(5) 0.0260(14) Uani 1 1 d . . . . .
H1A H 0.060161 0.548323 0.701146 0.031 Uiso 1 1 calc R U . . .
H1B H 0.063384 0.481393 0.617098 0.031 Uiso 1 1 calc R U . . .
C2 C 0.1714(6) 0.6498(6) 0.4933(6) 0.0296(14) Uani 1 1 d . . . . .
H2A H 0.215277 0.629687 0.416815 0.036 Uiso 1 1 calc R U . . .
H2B H 0.234895 0.689017 0.496634 0.036 Uiso 1 1 calc R U . . .
C3 C -0.0353(5) 0.7843(6) 0.6392(5) 0.0251(13) Uani 1 1 d . . . . .
C4 C 0.0183(6) 0.8641(6) 0.6554(6) 0.0293(14) Uani 1 1 d . . . . .
H4A H 0.086890 0.922073 0.579464 0.035 Uiso 1 1 calc R U . . .
C5 C -0.0281(6) 0.8596(6) 0.7823(6) 0.0358(16) Uani 1 1 d . . . . .
H5A H 0.010172 0.912713 0.793615 0.043 Uiso 1 1 calc R U . . .
C6 C -0.1293(7) 0.7782(7) 0.8911(6) 0.0393(17) Uani 1 1 d . . . . .
H6A H -0.161850 0.776316 0.977226 0.047 Uiso 1 1 calc R U . . .
C7 C -0.1839(7) 0.6994(7) 0.8764(6) 0.0449(19) Uani 1 1 d . . . . .
H7A H -0.253666 0.643281 0.952599 0.054 Uiso 1 1 calc R U . . .
C8 C -0.1375(6) 0.7011(7) 0.7498(6) 0.0382(17) Uani 1 1 d . . . . .
H8A H -0.175189 0.646443 0.739719 0.046 Uiso 1 1 calc R U . . .
C9 C 0.2693(5) 0.3794(6) 0.5844(6) 0.0250(13) Uani 1 1 d . . . . .
H9A H 0.357409 0.369439 0.569434 0.030 Uiso 1 1 calc R U . . .
H9B H 0.268876 0.423568 0.493916 0.030 Uiso 1 1 calc R U . . .
C10 C 0.1985(5) 0.2524(6) 0.6646(6) 0.0297(15) Uani 1 1 d . . . . .
H10A H 0.108451 0.261343 0.688842 0.036 Uiso 1 1 calc R U . . .
H10B H 0.207647 0.203506 0.750241 0.036 Uiso 1 1 calc R U . . .
C11 C 0.4082(5) 0.0702(6) 0.6114(6) 0.0257(14) Uani 1 1 d . . . . .
C12 C 0.5243(6) 0.1320(6) 0.5535(7) 0.0319(15) Uani 1 1 d . . . . .
H12A H 0.543218 0.214984 0.481592 0.038 Uiso 1 1 calc R U . . .
C13 C 0.6132(6) 0.0732(7) 0.6001(7) 0.0425(19) Uani 1 1 d . . . . .
H13A H 0.691926 0.116437 0.561265 0.051 Uiso 1 1 calc R U . . .
C14 C 0.5866(7) -0.0489(7) 0.7037(7) 0.0436(19) Uani 1 1 d . . . . .
H14A H 0.646769 -0.089668 0.736031 0.052 Uiso 1 1 calc R U . . .
C15 C 0.4719(7) -0.1100(7) 0.7590(7) 0.046(2) Uani 1 1 d . . . . .
H15A H 0.453603 -0.193820 0.829004 0.055 Uiso 1 1 calc R U . . .
C16 C 0.3854(6) -0.0524(7) 0.7148(6) 0.0387(18) Uani 1 1 d . . . . .
H16A H 0.306733 -0.096449 0.755254 0.046 Uiso 1 1 calc R U . . .
C17 C 0.2672(6) 0.4883(6) 0.7119(5) 0.0274(15) Uani 1 1 d . . . . .
C18 C 0.2315(6) 0.5862(6) 0.7488(5) 0.0292(15) Uani 1 1 d . . . . .
H18A H 0.162467 0.633720 0.744770 0.035 Uiso 1 1 calc R U . . .
C19 C 0.3120(6) 0.5996(6) 0.7904(6) 0.0324(16) Uani 1 1 d . . . . .
H19A H 0.310271 0.658580 0.819318 0.039 Uiso 1 1 calc R U . . .
C20 C 0.3991(6) 0.5105(6) 0.7831(5) 0.0264(14) Uani 1 1 d . . . . .
C21 C 0.4949(6) 0.4864(6) 0.8173(5) 0.0297(15) Uani 1 1 d . . . . .
H21A H 0.513482 0.542354 0.840070 0.036 Uiso 1 1 calc R U . . .
C22 C 0.5726(6) 0.1950(6) 0.8392(5) 0.0286(14) Uani 1 1 d . . . . .
H22A H 0.541326 0.134274 0.831303 0.034 Uiso 1 1 calc R U . . .
C23 C 0.6643(6) 0.1607(6) 0.8885(6) 0.0306(15) Uani 1 1 d . . . . .
C24 C 0.7179(6) 0.0513(7) 0.9292(6) 0.0362(16) Uani 0.965(3) 1 d . . P A 1
H24A H 0.697115 -0.023226 0.934931 0.043 Uiso 0.965(3) 1 calc R U P A 1
C24A C 0.7179(6) 0.0513(7) 0.9292(6) 0.0362(16) Uani 0.035(3) 1 d . . P A 2
Br1B Br 0.6967(19) -0.0671(19) 0.907(2) 0.045(8) Uani 0.035(3) 1 d . . P A 2
C26 C 0.8058(6) 0.1903(7) 0.9376(5) 0.0351(17) Uani 1 1 d D . . . .
Br1 Br 0.90514(6) 0.27210(8) 0.96070(6) 0.0460(2) Uani 1 1 d D . . . .
C25 C 0.8082(7) 0.0694(7) 0.9606(6) 0.0419(18) Uani 0.803(3) 1 d . . P A 1
H25 H 0.861008 0.010102 0.991712 0.050 Uiso 0.803(3) 1 calc R U P A 1
C25A C 0.8082(7) 0.0694(7) 0.9606(6) 0.0419(18) Uani 0.197(3) 1 d D . P A 2
Br1A Br 0.9223(3) -0.0048(3) 1.0032(3) 0.0288(11) Uani 0.197(3) 1 d D . P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Te1 C3 2.117(5) . ?
Te1 C2 2.139(6) . ?
Te2 C11 2.109(7) . ?
Te2 C10 2.162(5) . ?
F1 B1 1.364(7) . ?
F2 B1 1.387(6) . ?
F3 B2 1.395(8) . ?
F4 B2 1.386(7) . ?
N1 C17 1.350(8) . ?
N1 C1 1.465(8) . ?
N1 C9 1.484(7) . ?
N2 C17 1.352(8) . ?
N2 C20 1.426(7) . ?
N2 B1 1.544(8) . ?
N3 C22 1.299(8) . ?
N3 N4 1.403(7) . ?
N3 B1 1.592(9) . ?
N4 C21 1.342(9) . ?
N4 B2 1.568(9) . ?
N5 C26 1.356(9) . ?
N5 C23 1.393(8) . ?
N5 B2 1.543(10) . ?
C1 C2 1.517(8) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 C4 1.389(9) . ?
C3 C8 1.392(8) . ?
C4 C5 1.391(8) . ?
C4 H4A 0.9500 . ?
C5 C6 1.372(9) . ?
C5 H5A 0.9500 . ?
C6 C7 1.372(10) . ?
C6 H6A 0.9500 . ?
C7 C8 1.404(9) . ?
C7 H7A 0.9500 . ?
C8 H8A 0.9500 . ?
C9 C10 1.517(8) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 C12 1.390(9) . ?
C11 C16 1.396(10) . ?
C12 C13 1.393(10) . ?
C12 H12A 0.9500 . ?
C13 C14 1.390(11) . ?
C13 H13A 0.9500 . ?
C14 C15 1.378(11) . ?
C14 H14A 0.9500 . ?
C15 C16 1.349(11) . ?
C15 H15A 0.9500 . ?
C16 H16A 0.9500 . ?
C17 C18 1.434(8) . ?
C18 C19 1.351(9) . ?
C18 H18A 0.9500 . ?
C19 C20 1.408(9) . ?
C19 H19A 0.9500 . ?
C20 C21 1.350(9) . ?
C21 H21A 0.9500 . ?
C22 C23 1.416(9) . ?
C22 H22A 0.9500 . ?
C23 C24A 1.369(10) . ?
C23 C24 1.369(10) . ?
C24 C25 1.390(10) . ?
C24 H24A 0.9500 . ?
C24A C25A 1.390(10) . ?
C24A Br1B 1.69(2) . ?
C26 C25A 1.376(10) . ?
C26 C25 1.376(10) . ?
C26 Br1 1.868(7) . ?
C25 H25 0.9500 . ?
C25A Br1A 1.682(8) . ?

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
C3 Te1 C2 94.9(2) . . ?
C11 Te2 C10 96.1(2) . . ?
C17 N1 C1 117.0(5) . . ?
C17 N1 C9 125.3(5) . . ?
C1 N1 C9 114.7(5) . . ?
C17 N2 C20 107.7(5) . . ?
C17 N2 B1 134.4(5) . . ?
C20 N2 B1 117.9(5) . . ?
C22 N3 N4 118.5(5) . . ?
C22 N3 B1 118.3(5) . . ?
N4 N3 B1 122.6(5) . . ?
C21 N4 N3 115.3(5) . . ?
C21 N4 B2 120.4(5) . . ?
N3 N4 B2 124.3(5) . . ?
C26 N5 C23 105.1(6) . . ?
C26 N5 B2 131.7(6) . . ?
C23 N5 B2 123.1(6) . . ?
F1 B1 F2 112.8(5) . . ?
F1 B1 N2 112.1(5) . . ?
F2 B1 N2 111.3(5) . . ?
F1 B1 N3 106.0(5) . . ?
F2 B1 N3 105.7(5) . . ?
N2 B1 N3 108.5(4) . . ?
F4 B2 F3 109.7(6) . . ?
F4 B2 N5 111.8(6) . . ?
F3 B2 N5 110.0(5) . . ?
F4 B2 N4 109.0(5) . . ?
F3 B2 N4 109.3(5) . . ?
N5 B2 N4 107.1(5) . . ?
N1 C1 C2 110.7(5) . . ?
N1 C1 H1A 109.5 . . ?
C2 C1 H1A 109.5 . . ?
N1 C1 H1B 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 108.1 . . ?
C1 C2 Te1 115.4(4) . . ?
C1 C2 H2A 108.4 . . ?
Te1 C2 H2A 108.4 . . ?
C1 C2 H2B 108.4 . . ?
Te1 C2 H2B 108.4 . . ?
H2A C2 H2B 107.5 . . ?
C4 C3 C8 119.9(5) . . ?
C4 C3 Te1 120.8(4) . . ?
C8 C3 Te1 119.3(5) . . ?
C3 C4 C5 120.2(6) . . ?
C3 C4 H4A 119.9 . . ?
C5 C4 H4A 119.9 . . ?
C6 C5 C4 119.9(6) . . ?
C6 C5 H5A 120.1 . . ?
C4 C5 H5A 120.1 . . ?
C7 C6 C5 120.5(6) . . ?
C7 C6 H6A 119.7 . . ?
C5 C6 H6A 119.7 . . ?
C6 C7 C8 120.6(6) . . ?
C6 C7 H7A 119.7 . . ?
C8 C7 H7A 119.7 . . ?
C3 C8 C7 118.8(7) . . ?
C3 C8 H8A 120.6 . . ?
C7 C8 H8A 120.6 . . ?
N1 C9 C10 112.0(4) . . ?
N1 C9 H9A 109.2 . . ?
C10 C9 H9A 109.2 . . ?
N1 C9 H9B 109.2 . . ?
C10 C9 H9B 109.2 . . ?
H9A C9 H9B 107.9 . . ?
C9 C10 Te2 109.5(3) . . ?
C9 C10 H10A 109.8 . . ?
Te2 C10 H10A 109.8 . . ?
C9 C10 H10B 109.8 . . ?
Te2 C10 H10B 109.8 . . ?
H10A C10 H10B 108.2 . . ?
C12 C11 C16 117.8(7) . . ?
C12 C11 Te2 121.3(5) . . ?
C16 C11 Te2 120.9(5) . . ?
C11 C12 C13 120.5(7) . . ?
C11 C12 H12A 119.8 . . ?
C13 C12 H12A 119.8 . . ?
C14 C13 C12 119.9(7) . . ?
C14 C13 H13A 120.1 . . ?
C12 C13 H13A 120.1 . . ?
C15 C14 C13 119.3(7) . . ?
C15 C14 H14A 120.4 . . ?
C13 C14 H14A 120.4 . . ?
C16 C15 C14 120.8(7) . . ?
C16 C15 H15A 119.6 . . ?
C14 C15 H15A 119.6 . . ?
C15 C16 C11 121.8(7) . . ?
C15 C16 H16A 119.1 . . ?
C11 C16 H16A 119.1 . . ?
N1 C17 N2 126.7(5) . . ?
N1 C17 C18 125.3(6) . . ?
N2 C17 C18 108.0(5) . . ?
C19 C18 C17 108.8(6) . . ?
C19 C18 H18A 125.6 . . ?
C17 C18 H18A 125.6 . . ?
C18 C19 C20 107.8(5) . . ?
C18 C19 H19A 126.1 . . ?
C20 C19 H19A 126.1 . . ?
C21 C20 C19 129.4(6) . . ?
C21 C20 N2 122.9(6) . . ?
C19 C20 N2 107.6(6) . . ?
N4 C21 C20 126.7(6) . . ?
N4 C21 H21A 116.7 . . ?
C20 C21 H21A 116.7 . . ?
N3 C22 C23 125.5(6) . . ?
N3 C22 H22A 117.3 . . ?
C23 C22 H22A 117.3 . . ?
C24A C23 N5 109.9(6) . . ?
C24 C23 N5 109.9(6) . . ?
C24A C23 C22 130.7(6) . . ?
C24 C23 C22 130.7(6) . . ?
N5 C23 C22 119.3(6) . . ?
C23 C24 C25 107.3(7) . . ?
C23 C24 H24A 126.3 . . ?
C25 C24 H24A 126.3 . . ?
C23 C24A C25A 107.3(7) . . ?
C23 C24A Br1B 123.2(10) . . ?
C25A C24A Br1B 128.1(10) . . ?
N5 C26 C25A 111.4(6) . . ?
N5 C26 C25 111.4(6) . . ?
N5 C26 Br1 121.2(5) . . ?
C25A C26 Br1 127.4(6) . . ?
C25 C26 Br1 127.4(6) . . ?
C26 C25 C24 106.3(7) . . ?
C26 C25 H25 126.9 . . ?
C24 C25 H25 126.9 . . ?
C26 C25A C24A 106.3(7) . . ?
C26 C25A Br1A 113.5(6) . . ?
C24A C25A Br1A 139.9(6) . . ?

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
C22 N3 N4 C21 -163.8(5) . . . . ?
B1 N3 N4 C21 25.4(7) . . . . ?
C22 N3 N4 B2 15.9(7) . . . . ?
B1 N3 N4 B2 -155.0(5) . . . . ?
C17 N2 B1 F1 -49.3(8) . . . . ?
C20 N2 B1 F1 133.1(5) . . . . ?
C17 N2 B1 F2 78.1(8) . . . . ?
C20 N2 B1 F2 -99.5(6) . . . . ?
C17 N2 B1 N3 -166.0(5) . . . . ?
C20 N2 B1 N3 16.4(6) . . . . ?
C22 N3 B1 F1 39.1(6) . . . . ?
N4 N3 B1 F1 -150.0(4) . . . . ?
C22 N3 B1 F2 -80.8(6) . . . . ?
N4 N3 B1 F2 90.1(5) . . . . ?
C22 N3 B1 N2 159.7(5) . . . . ?
N4 N3 B1 N2 -29.4(6) . . . . ?
C26 N5 B2 F4 -55.9(8) . . . . ?
C23 N5 B2 F4 129.0(6) . . . . ?
C26 N5 B2 F3 66.2(7) . . . . ?
C23 N5 B2 F3 -108.9(6) . . . . ?
C26 N5 B2 N4 -175.2(5) . . . . ?
C23 N5 B2 N4 9.7(7) . . . . ?
C21 N4 B2 F4 40.8(8) . . . . ?
N3 N4 B2 F4 -138.8(5) . . . . ?
C21 N4 B2 F3 -79.0(6) . . . . ?
N3 N4 B2 F3 101.3(6) . . . . ?
C21 N4 B2 N5 161.9(5) . . . . ?
N3 N4 B2 N5 -17.7(6) . . . . ?
C17 N1 C1 C2 79.1(6) . . . . ?
C9 N1 C1 C2 -82.5(6) . . . . ?
N1 C1 C2 Te1 -170.4(4) . . . . ?
C8 C3 C4 C5 1.3(10) . . . . ?
Te1 C3 C4 C5 -176.1(5) . . . . ?
C3 C4 C5 C6 -1.7(10) . . . . ?
C4 C5 C6 C7 1.2(11) . . . . ?
C5 C6 C7 C8 -0.3(12) . . . . ?
C4 C3 C8 C7 -0.4(10) . . . . ?
Te1 C3 C8 C7 177.1(5) . . . . ?
C6 C7 C8 C3 -0.1(11) . . . . ?
C17 N1 C9 C10 111.4(6) . . . . ?
C1 N1 C9 C10 -88.8(6) . . . . ?
N1 C9 C10 Te2 173.3(4) . . . . ?
C16 C11 C12 C13 -1.3(8) . . . . ?
Te2 C11 C12 C13 -179.9(4) . . . . ?
C11 C12 C13 C14 1.1(8) . . . . ?
C12 C13 C14 C15 -0.1(9) . . . . ?
C13 C14 C15 C16 -0.8(9) . . . . ?
C14 C15 C16 C11 0.6(9) . . . . ?
C12 C11 C16 C15 0.5(9) . . . . ?
Te2 C11 C16 C15 179.1(4) . . . . ?
C1 N1 C17 N2 -173.7(5) . . . . ?
C9 N1 C17 N2 -14.3(9) . . . . ?
C1 N1 C17 C18 3.2(8) . . . . ?
C9 N1 C17 C18 162.6(5) . . . . ?
C20 N2 C17 N1 174.3(5) . . . . ?
B1 N2 C17 N1 -3.4(10) . . . . ?
C20 N2 C17 C18 -3.1(6) . . . . ?
B1 N2 C17 C18 179.2(5) . . . . ?
N1 C17 C18 C19 -174.9(5) . . . . ?
N2 C17 C18 C19 2.5(7) . . . . ?
C17 C18 C19 C20 -0.9(7) . . . . ?
C18 C19 C20 C21 -178.2(6) . . . . ?
C18 C19 C20 N2 -1.0(7) . . . . ?
C17 N2 C20 C21 180.0(5) . . . . ?
B1 N2 C20 C21 -1.9(8) . . . . ?
C17 N2 C20 C19 2.6(6) . . . . ?
B1 N2 C20 C19 -179.3(5) . . . . ?
N3 N4 C21 C20 -7.1(8) . . . . ?
B2 N4 C21 C20 173.2(5) . . . . ?
C19 C20 C21 N4 172.1(6) . . . . ?
N2 C20 C21 N4 -4.7(9) . . . . ?
N4 N3 C22 C23 -3.9(8) . . . . ?
B1 N3 C22 C23 167.4(5) . . . . ?
C26 N5 C23 C24A 0.7(6) . . . . ?
B2 N5 C23 C24A 176.9(5) . . . . ?
C26 N5 C23 C24 0.7(6) . . . . ?
B2 N5 C23 C24 176.9(5) . . . . ?
C26 N5 C23 C22 -176.6(5) . . . . ?
B2 N5 C23 C22 -0.4(7) . . . . ?
N3 C22 C23 C24A 179.7(6) . . . . ?
N3 C22 C23 C24 179.7(6) . . . . ?
N3 C22 C23 N5 -3.7(8) . . . . ?
N5 C23 C24 C25 -0.5(6) . . . . ?
C22 C23 C24 C25 176.4(5) . . . . ?
N5 C23 C24A C25A -0.5(6) . . . . ?
C22 C23 C24A C25A 176.4(5) . . . . ?
N5 C23 C24A Br1B -167.8(8) . . . . ?
C22 C23 C24A Br1B 9.0(12) . . . . ?
C23 N5 C26 C25A -0.6(6) . . . . ?
B2 N5 C26 C25A -176.4(5) . . . . ?
C23 N5 C26 C25 -0.6(6) . . . . ?
B2 N5 C26 C25 -176.4(5) . . . . ?
C23 N5 C26 Br1 179.7(4) . . . . ?
B2 N5 C26 Br1 3.9(8) . . . . ?
N5 C26 C25 C24 0.4(7) . . . . ?
Br1 C26 C25 C24 -180.0(4) . . . . ?
C23 C24 C25 C26 0.1(7) . . . . ?
N5 C26 C25A C24A 0.4(7) . . . . ?
Br1 C26 C25A C24A -180.0(4) . . . . ?
N5 C26 C25A Br1A 175.7(4) . . . . ?
Br1 C26 C25A Br1A -4.7(7) . . . . ?
C23 C24A C25A C26 0.1(7) . . . . ?
Br1B C24A C25A C26 166.6(9) . . . . ?
C23 C24A C25A Br1A -173.2(6) . . . . ?
Br1B C24A C25A Br1A -6.7(14) . . . . ?

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
C2 H2A F3 0.99 2.54 3.448(7) 151.7 2_666 yes
C2 H2B F2 0.99 2.63 3.234(7) 119.5 2_666 yes
C9 H9A F1 0.99 2.44 2.965(7) 112.7 . yes
C9 H9A F2 0.99 2.23 3.182(7) 160.4 . yes
C10 H10B F1 0.99 2.30 2.976(8) 124.9 . yes
C10 H10B Br1A^b 0.99 2.72 3.498(7) 135.5 2_657 yes

_refine_diff_density_max         1.849
_refine_diff_density_min         -1.773
_refine_diff_density_rms         0.174



