# Supplementary Information (SI) for Physical Chemistry Chemical Physics.
# This journal is © the Owner Societies 2025

####################################################################### 
# 
# 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_shelx
_database_code_depnum_ccdc_archive 'CCDC 2412209'
loop_
_audit_author_name
_audit_author_address
Nathalie
;University of Rennes I
France
;
_audit_update_record             
;
2024-12-21 deposited with the CCDC.	2025-05-13 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         '2(C6 H15 Br N), Br4 Zn'
_chemical_formula_sum            'C12 H30 Br6 N2 Zn'
_chemical_formula_weight         747.21

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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           13
_space_group_name_H-M_alt        'P 2/c'
_space_group_name_Hall           '-P 2yc'

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

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

_cell_length_a                   23.572(3)
_cell_length_b                   9.4987(10)
_cell_length_c                   15.8731(16)
_cell_angle_alpha                90
_cell_angle_beta                 91.440(4)
_cell_angle_gamma                90
_cell_volume                     3552.9(6)
_cell_formula_units_Z            6
_cell_measurement_temperature    297(2)
_cell_measurement_reflns_used    9961
_cell_measurement_theta_min      2.3118
_cell_measurement_theta_max      27.4723

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.095
_exptl_crystal_F_000             2136
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.550
_exptl_crystal_size_mid          0.420
_exptl_crystal_size_min          0.330
_exptl_absorpt_coefficient_mu    11.155
_shelx_estimated_absorpt_T_min   0.064
_shelx_estimated_absorpt_T_max   0.120
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.007
_exptl_absorpt_correction_T_max  0.025
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      297(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'D8 VENTURE Bruker AXS'
_diffrn_measurement_method       'rotation images'
_diffrn_detector                 CMOS-PHOTON70
_diffrn_detector_area_resol_mean 10.4167
_diffrn_reflns_number            39829
_diffrn_reflns_av_unetI/netI     0.0823
_diffrn_reflns_av_R_equivalents  0.1098
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.144
_diffrn_reflns_theta_max         27.553
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             8178
_reflns_number_gt                5277
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0621P)²+1.3313P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8178
_refine_ls_number_parameters     294
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1077
_refine_ls_R_factor_gt           0.0611
_refine_ls_wR_factor_ref         0.1359
_refine_ls_wR_factor_gt          0.1212
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_restrained_S_all      1.030
_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
Zn1 Zn 0.83356(3) 0.78784(8) 0.54800(5) 0.03215(19) Uani 1 1 d . . . . .
Br1 Br 0.77259(3) 0.97199(8) 0.49071(5) 0.0444(2) Uani 1 1 d . . . . .
Br2 Br 0.87425(3) 0.66342(9) 0.43274(5) 0.0502(2) Uani 1 1 d . . . . .
Br3 Br 0.90776(3) 0.90137(8) 0.63130(5) 0.0478(2) Uani 1 1 d . . . . .
Br4 Br 0.77723(3) 0.64344(9) 0.63685(6) 0.0542(2) Uani 1 1 d . . . . .
Zn2 Zn 0.500000 0.73530(11) 0.250000 0.0287(2) Uani 1 2 d S T P . .
Br5 Br 0.56745(3) 0.86395(8) 0.17091(5) 0.0455(2) Uani 1 1 d . . . . .
Br6 Br 0.55689(3) 0.58569(8) 0.34230(5) 0.0443(2) Uani 1 1 d . . . . .
C1 C 0.9674(4) 0.2729(9) 0.6238(6) 0.067(3) Uani 1 1 d . . . . .
H1A H 1.005801 0.274763 0.647331 0.081 Uiso 1 1 calc R U . . .
H1B H 0.948877 0.189293 0.644860 0.081 Uiso 1 1 calc R U . . .
C2 C 0.9698(3) 0.2643(11) 0.5287(6) 0.068(3) Uani 1 1 d . . . . .
H2A H 0.990624 0.180436 0.513361 0.081 Uiso 1 1 calc R U . . .
H2B H 0.990278 0.345237 0.507981 0.081 Uiso 1 1 calc R U . . .
C3 C 0.9114(3) 0.2599(8) 0.4867(4) 0.0449(18) Uani 1 1 d . . . . .
H3A H 0.888762 0.190207 0.515258 0.054 Uiso 1 1 calc R U . . .
H3B H 0.893364 0.350659 0.494264 0.054 Uiso 1 1 calc R U . . .
N4 N 0.9105(2) 0.2258(6) 0.3937(4) 0.0393(14) Uani 1 1 d . . . . .
C5 C 0.9502(3) 0.3181(8) 0.3464(5) 0.052(2) Uani 1 1 d . . . . .
H5A H 0.944849 0.302254 0.286972 0.078 Uiso 1 1 calc R U . . .
H5B H 0.988619 0.296168 0.362893 0.078 Uiso 1 1 calc R U . . .
H5C H 0.942454 0.414946 0.358951 0.078 Uiso 1 1 calc R U . . .
C6 C 0.9261(3) 0.0744(8) 0.3805(5) 0.052(2) Uani 1 1 d . . . . .
H6A H 0.902901 0.015678 0.414809 0.078 Uiso 1 1 calc R U . . .
H6B H 0.965327 0.060530 0.396037 0.078 Uiso 1 1 calc R U . . .
H6C H 0.920038 0.050122 0.322271 0.078 Uiso 1 1 calc R U . . .
C7 C 0.8521(3) 0.2494(9) 0.3593(5) 0.056(2) Uani 1 1 d . . . . .
H7A H 0.840505 0.343877 0.371652 0.085 Uiso 1 1 calc R U . . .
H7B H 0.826618 0.184074 0.384708 0.085 Uiso 1 1 calc R U . . .
H7C H 0.851548 0.235510 0.299400 0.085 Uiso 1 1 calc R U . . .
Br11 Br 0.92749(5) 0.43615(13) 0.66108(7) 0.0893(4) Uani 1 1 d . . . . .
C11 C 0.5625(3) 0.2267(8) 0.4430(5) 0.0456(18) Uani 1 1 d . . . . .
H11A H 0.582289 0.229894 0.497204 0.055 Uiso 1 1 calc R U . . .
H11B H 0.575379 0.305840 0.409947 0.055 Uiso 1 1 calc R U . . .
C12 C 0.5004(3) 0.2422(9) 0.4564(5) 0.051(2) Uani 1 1 d . . . . .
H12A H 0.486876 0.161315 0.487338 0.061 Uiso 1 1 calc R U . . .
H12B H 0.493835 0.325498 0.490101 0.061 Uiso 1 1 calc R U . . .
C13 C 0.4676(3) 0.2541(8) 0.3752(4) 0.0378(16) Uani 1 1 d . . . . .
H13A H 0.469563 0.164571 0.346085 0.045 Uiso 1 1 calc R U . . .
H13B H 0.485910 0.323804 0.340448 0.045 Uiso 1 1 calc R U . . .
N14 N 0.4056(2) 0.2944(5) 0.3825(3) 0.0306(12) Uani 1 1 d . . . . .
C15 C 0.3990(4) 0.4434(7) 0.4112(5) 0.054(2) Uani 1 1 d . . . . .
H15A H 0.359412 0.467224 0.411606 0.080 Uiso 1 1 calc R U . . .
H15B H 0.418190 0.505140 0.373484 0.080 Uiso 1 1 calc R U . . .
H15C H 0.415113 0.453476 0.467057 0.080 Uiso 1 1 calc R U . . .
C16 C 0.3758(3) 0.1988(8) 0.4415(5) 0.0432(18) Uani 1 1 d . . . . .
H16A H 0.389112 0.216554 0.498181 0.065 Uiso 1 1 calc R U . . .
H16B H 0.383478 0.102687 0.426970 0.065 Uiso 1 1 calc R U . . .
H16C H 0.335687 0.215691 0.437336 0.065 Uiso 1 1 calc R U . . .
C17 C 0.3785(3) 0.2818(9) 0.2963(4) 0.0479(19) Uani 1 1 d . . . . .
H17A H 0.381219 0.186264 0.277177 0.072 Uiso 1 1 calc R U . . .
H17B H 0.397588 0.342792 0.258049 0.072 Uiso 1 1 calc R U . . .
H17C H 0.339244 0.308393 0.298631 0.072 Uiso 1 1 calc R U . . .
Br12 Br 0.58229(4) 0.05435(9) 0.38635(6) 0.0640(3) Uani 1 1 d . . . . .
C21 C 0.7115(3) 0.5518(8) 0.4014(5) 0.0477(19) Uani 1 1 d . . . . .
H21A H 0.674343 0.589988 0.413052 0.057 Uiso 1 1 calc R U . . .
H21B H 0.738437 0.592015 0.441832 0.057 Uiso 1 1 calc R U . . .
C22 C 0.7276(3) 0.5944(7) 0.3148(4) 0.0418(17) Uani 1 1 d . . . . .
H22A H 0.704509 0.543948 0.273270 0.050 Uiso 1 1 calc R U . . .
H22B H 0.767079 0.571576 0.305854 0.050 Uiso 1 1 calc R U . . .
C23 C 0.7185(3) 0.7498(8) 0.3051(4) 0.0443(18) Uani 1 1 d . . . . .
H23A H 0.677912 0.767210 0.302216 0.053 Uiso 1 1 calc R U . . .
H23B H 0.733330 0.795779 0.355567 0.053 Uiso 1 1 calc R U . . .
N24 N 0.7444(2) 0.8183(6) 0.2306(4) 0.0399(14) Uani 1 1 d . . . . .
C25 C 0.7215(4) 0.7519(9) 0.1498(5) 0.059(2) Uani 1 1 d . . . . .
H25A H 0.735379 0.802741 0.102324 0.088 Uiso 1 1 calc R U . . .
H25B H 0.680785 0.755059 0.148982 0.088 Uiso 1 1 calc R U . . .
H25C H 0.733835 0.655683 0.147039 0.088 Uiso 1 1 calc R U . . .
C26 C 0.8070(4) 0.8079(12) 0.2327(7) 0.096(4) Uani 1 1 d . . . . .
H26A H 0.821913 0.854551 0.282113 0.144 Uiso 1 1 calc R U . . .
H26B H 0.821673 0.851864 0.183355 0.144 Uiso 1 1 calc R U . . .
H26C H 0.817946 0.710616 0.234001 0.144 Uiso 1 1 calc R U . . .
C27 C 0.7280(4) 0.9693(8) 0.2289(6) 0.066(3) Uani 1 1 d . . . . .
H27A H 0.740086 1.013311 0.280722 0.099 Uiso 1 1 calc R U . . .
H27B H 0.687569 0.977058 0.222148 0.099 Uiso 1 1 calc R U . . .
H27C H 0.745871 1.015100 0.182554 0.099 Uiso 1 1 calc R U . . .
Br13 Br 0.70974(4) 0.34976(10) 0.41626(6) 0.0655(3) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 Br4 2.3933(11) . ?
Zn1 Br2 2.3983(11) . ?
Zn1 Br3 2.4195(10) . ?
Zn1 Br1 2.4261(10) . ?
Zn2 Br5 2.3869(9) . ?
Zn2 Br5 2.3870(9) 2_655 ?
Zn2 Br6 2.4219(9) 2_655 ?
Zn2 Br6 2.4219(9) . ?
C1 C2 1.514(13) . ?
C1 Br11 1.915(9) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C2 C3 1.515(10) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C3 N4 1.511(9) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
N4 C7 1.485(8) . ?
N4 C5 1.496(9) . ?
N4 C6 1.500(9) . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C11 C12 1.492(10) . ?
C11 Br12 1.930(7) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C12 C13 1.490(9) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C13 N14 1.518(8) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
N14 C16 1.492(8) . ?
N14 C15 1.497(8) . ?
N14 C17 1.500(8) . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C21 C22 1.492(10) . ?
C21 Br13 1.934(7) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C22 C23 1.499(10) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C23 N24 1.494(9) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
N24 C26 1.477(10) . ?
N24 C27 1.485(10) . ?
N24 C25 1.516(9) . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?

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
Br4 Zn1 Br2 113.92(4) . . ?
Br4 Zn1 Br3 109.72(4) . . ?
Br2 Zn1 Br3 109.82(4) . . ?
Br4 Zn1 Br1 107.57(4) . . ?
Br2 Zn1 Br1 108.29(4) . . ?
Br3 Zn1 Br1 107.26(4) . . ?
Br5 Zn2 Br5 118.41(6) . 2_655 ?
Br5 Zn2 Br6 110.38(3) . 2_655 ?
Br5 Zn2 Br6 104.63(3) 2_655 2_655 ?
Br5 Zn2 Br6 104.63(3) . . ?
Br5 Zn2 Br6 110.38(3) 2_655 . ?
Br6 Zn2 Br6 108.14(5) 2_655 . ?
C2 C1 Br11 112.5(6) . . ?
C2 C1 H1A 109.1 . . ?
Br11 C1 H1A 109.1 . . ?
C2 C1 H1B 109.1 . . ?
Br11 C1 H1B 109.1 . . ?
H1A C1 H1B 107.8 . . ?
C1 C2 C3 112.6(8) . . ?
C1 C2 H2A 109.1 . . ?
C3 C2 H2A 109.1 . . ?
C1 C2 H2B 109.1 . . ?
C3 C2 H2B 109.1 . . ?
H2A C2 H2B 107.8 . . ?
N4 C3 C2 115.2(6) . . ?
N4 C3 H3A 108.5 . . ?
C2 C3 H3A 108.5 . . ?
N4 C3 H3B 108.5 . . ?
C2 C3 H3B 108.5 . . ?
H3A C3 H3B 107.5 . . ?
C7 N4 C5 108.2(6) . . ?
C7 N4 C6 108.8(6) . . ?
C5 N4 C6 109.5(6) . . ?
C7 N4 C3 108.4(6) . . ?
C5 N4 C3 111.8(6) . . ?
C6 N4 C3 110.1(6) . . ?
N4 C5 H5A 109.5 . . ?
N4 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
N4 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
N4 C6 H6A 109.5 . . ?
N4 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
N4 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
N4 C7 H7A 109.5 . . ?
N4 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
N4 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C12 C11 Br12 113.6(5) . . ?
C12 C11 H11A 108.8 . . ?
Br12 C11 H11A 108.8 . . ?
C12 C11 H11B 108.8 . . ?
Br12 C11 H11B 108.8 . . ?
H11A C11 H11B 107.7 . . ?
C13 C12 C11 111.9(6) . . ?
C13 C12 H12A 109.2 . . ?
C11 C12 H12A 109.2 . . ?
C13 C12 H12B 109.2 . . ?
C11 C12 H12B 109.2 . . ?
H12A C12 H12B 107.9 . . ?
C12 C13 N14 115.6(6) . . ?
C12 C13 H13A 108.4 . . ?
N14 C13 H13A 108.4 . . ?
C12 C13 H13B 108.4 . . ?
N14 C13 H13B 108.4 . . ?
H13A C13 H13B 107.4 . . ?
C16 N14 C15 109.3(6) . . ?
C16 N14 C17 109.1(5) . . ?
C15 N14 C17 107.9(6) . . ?
C16 N14 C13 111.3(5) . . ?
C15 N14 C13 111.7(5) . . ?
C17 N14 C13 107.4(5) . . ?
N14 C15 H15A 109.5 . . ?
N14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
N14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
N14 C16 H16A 109.5 . . ?
N14 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
N14 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
N14 C17 H17A 109.5 . . ?
N14 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
N14 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C22 C21 Br13 112.9(5) . . ?
C22 C21 H21A 109.0 . . ?
Br13 C21 H21A 109.0 . . ?
C22 C21 H21B 109.0 . . ?
Br13 C21 H21B 109.0 . . ?
H21A C21 H21B 107.8 . . ?
C21 C22 C23 108.8(6) . . ?
C21 C22 H22A 109.9 . . ?
C23 C22 H22A 109.9 . . ?
C21 C22 H22B 109.9 . . ?
C23 C22 H22B 109.9 . . ?
H22A C22 H22B 108.3 . . ?
N24 C23 C22 116.7(6) . . ?
N24 C23 H23A 108.1 . . ?
C22 C23 H23A 108.1 . . ?
N24 C23 H23B 108.1 . . ?
C22 C23 H23B 108.1 . . ?
H23A C23 H23B 107.3 . . ?
C26 N24 C27 108.9(7) . . ?
C26 N24 C23 112.4(6) . . ?
C27 N24 C23 108.9(6) . . ?
C26 N24 C25 109.0(7) . . ?
C27 N24 C25 107.4(6) . . ?
C23 N24 C25 110.1(6) . . ?
N24 C25 H25A 109.5 . . ?
N24 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
N24 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
N24 C26 H26A 109.5 . . ?
N24 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
N24 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
N24 C27 H27A 109.5 . . ?
N24 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
N24 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 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
Br11 C1 C2 C3 -59.2(9) . . . . ?
C1 C2 C3 N4 -169.8(7) . . . . ?
C2 C3 N4 C7 -170.5(7) . . . . ?
C2 C3 N4 C5 -51.3(9) . . . . ?
C2 C3 N4 C6 70.6(8) . . . . ?
Br12 C11 C12 C13 -64.9(8) . . . . ?
C11 C12 C13 N14 -170.3(6) . . . . ?
C12 C13 N14 C16 -53.1(8) . . . . ?
C12 C13 N14 C15 69.4(8) . . . . ?
C12 C13 N14 C17 -172.5(6) . . . . ?
Br13 C21 C22 C23 170.7(5) . . . . ?
C21 C22 C23 N24 166.3(6) . . . . ?
C22 C23 N24 C26 -62.6(9) . . . . ?
C22 C23 N24 C27 176.6(6) . . . . ?
C22 C23 N24 C25 59.1(8) . . . . ?

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
C1 H1B Br3 0.97 2.91 3.802(9) 153.8 1_545
C5 H5B Br3 0.96 3.08 3.953(8) 152.0 3_766
C5 H5C Br2 0.96 3.10 3.996(8) 155.6 .
C6 H6B Br3 0.96 3.06 3.932(8) 152.6 3_766
C6 H6C Br3 0.96 3.07 3.975(8) 157.2 4_565
C7 H7B Br1 0.96 2.94 3.874(9) 165.8 1_545
C11 H11A Br5 0.97 2.93 3.718(8) 139.5 4_566
C11 H11B Br6 0.97 2.90 3.767(8) 150.0 .
C12 H12B Br6 0.97 3.06 3.863(8) 140.8 3_666
C13 H13A Br5 0.97 3.00 3.863(7) 149.5 2_645
C13 H13B Br6 0.97 3.00 3.831(7) 144.8 .
C15 H15C Br6 0.96 3.10 4.032(9) 163.2 3_666
C16 H16B Br5 0.96 3.00 3.900(8) 157.2 2_645
C17 H17A Br12 0.96 3.03 3.751(7) 133.3 2_655
C17 H17B Br6 0.96 3.02 3.958(8) 167.1 2_655
C17 H17C Br4 0.96 2.99 3.911(8) 161.2 3_666
C21 H21A Br6 0.97 2.96 3.754(7) 139.7 .
C23 H23B Br1 0.97 2.86 3.817(7) 170.9 .
C25 H25A Br1 0.96 2.93 3.855(9) 163.1 4_575
C25 H25B Br5 0.96 2.89 3.807(9) 159.3 .
C25 H25C Br4 0.96 3.03 3.985(8) 177.8 4_565
C27 H27B Br5 0.96 3.12 4.000(9) 153.6 .
C27 H27C Br1 0.96 3.13 3.988(10) 150.0 4_575

_refine_diff_density_max         1.351
_refine_diff_density_min         -1.611
_refine_diff_density_rms         0.193

