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

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

data_shelx
_database_code_depnum_ccdc_archive 'CCDC 2419610'
loop_
_audit_author_name
_audit_author_address
'Walid rekik'
;Sfax University, Sfax faculty of sciences
Tunisia
;
_audit_update_record             
;
2025-01-25 deposited with the CCDC.	2025-12-19 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C32 H72 Br4 Co N2'
_chemical_formula_weight         863.48

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   16.1580(2)
_cell_length_b                   16.6083(2)
_cell_length_c                   16.9298(2)
_cell_angle_alpha                90
_cell_angle_beta                 112.185(3)
_cell_angle_gamma                90
_cell_volume                     4206.89(13)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    74808
_cell_measurement_theta_min      1.786
_cell_measurement_theta_max      26.022

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.363
_exptl_crystal_F_000             1780
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.13
_exptl_absorpt_coefficient_mu    4.228
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.465
_exptl_absorpt_correction_T_max  0.612
_exptl_absorpt_process_details   '(SHELX76; Sheldrick, 2008)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEXII'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            74808
_diffrn_reflns_av_unetI/netI     0.0792
_diffrn_reflns_av_R_equivalents  0.1105
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         1.786
_diffrn_reflns_theta_max         26.022
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             8288
_reflns_number_gt                3876
_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-2014/7 (Sheldrick, 2014)'
_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)+(0.0631P)²+6.4628P] 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         8288
_refine_ls_number_parameters     360
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.1488
_refine_ls_R_factor_gt           0.0556
_refine_ls_wR_factor_ref         0.1650
_refine_ls_wR_factor_gt          0.1276
_refine_ls_goodness_of_fit_ref   1.002
_refine_ls_restrained_S_all      1.002
_refine_ls_shift/su_max          0.000
_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
Co1 Co 0.75168(6) 0.10592(5) 0.24525(5) 0.0601(3) Uani 1 1 d . . . . .
Br1 Br 0.71683(5) -0.00663(4) 0.14676(5) 0.0758(2) Uani 1 1 d . . . . .
Br2 Br 0.86189(6) 0.18887(5) 0.22095(6) 0.0895(3) Uani 1 1 d . . . . .
Br3 Br 0.81704(6) 0.05887(5) 0.38972(5) 0.0957(3) Uani 1 1 d . . . . .
Br4 Br 0.61405(6) 0.17574(6) 0.21872(8) 0.1219(4) Uani 1 1 d . . . . .
N1 N 0.9563(4) 0.4463(3) 0.2004(3) 0.0663(14) Uani 1 1 d . . . . .
C1 C 1.0208(5) 0.4841(4) 0.2832(4) 0.0727(19) Uani 1 1 d . . . . .
H1A H 1.0761 0.4962 0.2758 0.087 Uiso 1 1 calc R U . . .
H1B H 0.9955 0.5349 0.2912 0.087 Uiso 1 1 calc R U . . .
C2 C 1.0433(5) 0.4359(4) 0.3636(4) 0.082(2) Uani 1 1 d . . . . .
H2A H 1.0796 0.3900 0.3618 0.098 Uiso 1 1 calc R U . . .
H2B H 0.9887 0.4159 0.3677 0.098 Uiso 1 1 calc R U . . .
C3 C 1.0930(5) 0.4864(5) 0.4404(5) 0.089(2) Uani 1 1 d . . . . .
H3A H 1.1457 0.5084 0.4340 0.106 Uiso 1 1 calc R U . . .
H3B H 1.0554 0.5312 0.4423 0.106 Uiso 1 1 calc R U . . .
C4 C 1.1208(6) 0.4427(6) 0.5218(5) 0.111(3) Uani 1 1 d . . . . .
H4A H 1.0696 0.4179 0.5273 0.166 Uiso 1 1 calc R U . . .
H4B H 1.1475 0.4797 0.5680 0.166 Uiso 1 1 calc R U . . .
H4C H 1.1635 0.4020 0.5232 0.166 Uiso 1 1 calc R U . . .
C5 C 0.9908(5) 0.3642(4) 0.1871(5) 0.083(2) Uani 1 1 d . . . . .
H5A H 0.9883 0.3283 0.2313 0.100 Uiso 1 1 calc R U . . .
H5B H 0.9503 0.3430 0.1329 0.100 Uiso 1 1 calc R U . . .
C6 C 1.0846(6) 0.3615(5) 0.1877(6) 0.099(3) Uani 1 1 d D . . . .
H6A H 1.0842 0.3968 0.1419 0.119 Uiso 1 1 calc R U . . .
H6B H 1.1223 0.3873 0.2404 0.119 Uiso 1 1 calc R U . . .
C7 C 1.1340(10) 0.2872(6) 0.1801(11) 0.253(11) Uani 1 1 d D . . . .
H7A H 1.1362 0.2869 0.1237 0.304 Uiso 1 1 calc R U . . .
H7B H 1.1950 0.2917 0.2209 0.304 Uiso 1 1 calc R U . . .
C8 C 1.0980(14) 0.2074(9) 0.1937(15) 0.333(13) Uani 1 1 d D . . . .
H8A H 1.0468 0.1935 0.1439 0.499 Uiso 1 1 calc R U . . .
H8B H 1.0809 0.2107 0.2421 0.499 Uiso 1 1 calc R U . . .
H8C H 1.1433 0.1669 0.2038 0.499 Uiso 1 1 calc R U . . .
C9 C 0.8668(5) 0.4358(4) 0.2080(5) 0.076(2) Uani 1 1 d . . . . .
H9A H 0.8741 0.3985 0.2541 0.091 Uiso 1 1 calc R U . . .
H9B H 0.8492 0.4873 0.2239 0.091 Uiso 1 1 calc R U . . .
C10 C 0.7919(5) 0.4060(5) 0.1295(5) 0.093(2) Uani 1 1 d . . . . .
H10A H 0.8082 0.3547 0.1120 0.112 Uiso 1 1 calc R U . . .
H10B H 0.7811 0.4440 0.0832 0.112 Uiso 1 1 calc R U . . .
C11 C 0.7065(6) 0.3960(6) 0.1486(6) 0.114(3) Uani 1 1 d . . . . .
H11A H 0.7198 0.3616 0.1982 0.137 Uiso 1 1 calc R U . . .
H11B H 0.6893 0.4483 0.1630 0.137 Uiso 1 1 calc R U . . .
C12 C 0.6305(7) 0.3618(7) 0.0779(7) 0.153(4) Uani 1 1 d . . . . .
H12A H 0.6321 0.3800 0.0247 0.230 Uiso 1 1 calc R U . . .
H12B H 0.5757 0.3790 0.0824 0.230 Uiso 1 1 calc R U . . .
H12C H 0.6339 0.3041 0.0804 0.230 Uiso 1 1 calc R U . . .
C13 C 0.9504(5) 0.5007(4) 0.1264(4) 0.0734(19) Uani 1 1 d . . . . .
H13A H 1.0100 0.5076 0.1265 0.088 Uiso 1 1 calc R U . . .
H13B H 0.9148 0.4737 0.0737 0.088 Uiso 1 1 calc R U . . .
C14 C 0.9110(6) 0.5823(4) 0.1267(5) 0.093(2) Uani 1 1 d . . . . .
H14A H 0.9449 0.6093 0.1800 0.112 Uiso 1 1 calc R U . . .
H14B H 0.8500 0.5763 0.1232 0.112 Uiso 1 1 calc R U . . .
C15 C 0.9117(7) 0.6329(5) 0.0536(5) 0.114(3) Uani 1 1 d . . . . .
H15A H 0.9725 0.6366 0.0559 0.137 Uiso 1 1 calc R U . . .
H15B H 0.8761 0.6065 0.0005 0.137 Uiso 1 1 calc R U . . .
C16 C 0.8764(9) 0.7153(6) 0.0537(7) 0.163(5) Uani 1 1 d . . . . .
H16A H 0.8174 0.7121 0.0544 0.245 Uiso 1 1 calc R U . . .
H16B H 0.8742 0.7435 0.0035 0.245 Uiso 1 1 calc R U . . .
H16C H 0.9148 0.7437 0.1034 0.245 Uiso 1 1 calc R U . . .
N2 N 0.5517(4) 0.3820(3) 0.3686(4) 0.0843(18) Uani 1 1 d . . . . .
C17 C 0.5108(6) 0.3804(5) 0.2736(5) 0.093(2) Uani 1 1 d . . . . .
H17A H 0.5487 0.4114 0.2520 0.112 Uiso 1 1 calc R U . . .
H17B H 0.5110 0.3252 0.2549 0.112 Uiso 1 1 calc R U . . .
C18 C 0.4181(6) 0.4120(6) 0.2337(5) 0.113(3) Uani 1 1 d . . . . .
H18A H 0.4155 0.4655 0.2556 0.135 Uiso 1 1 calc R U . . .
H18B H 0.3779 0.3776 0.2490 0.135 Uiso 1 1 calc R U . . .
C19 C 0.3860(8) 0.4159(7) 0.1328(7) 0.146(4) Uani 1 1 d . . . . .
H19A H 0.4046 0.3675 0.1120 0.175 Uiso 1 1 calc R U . . .
H19B H 0.3212 0.4188 0.1075 0.175 Uiso 1 1 calc R U . . .
C20 C 0.4240(11) 0.4862(8) 0.1077(8) 0.202(7) Uani 1 1 d . . . . .
H20A H 0.3979 0.5342 0.1199 0.304 Uiso 1 1 calc R U . . .
H20B H 0.4119 0.4837 0.0477 0.304 Uiso 1 1 calc R U . . .
H20C H 0.4875 0.4872 0.1389 0.304 Uiso 1 1 calc R U . . .
C21 C 0.4937(6) 0.3374(5) 0.4065(5) 0.099(3) Uani 1 1 d . . . . .
H21A H 0.5242 0.3379 0.4681 0.119 Uiso 1 1 calc R U . . .
H21B H 0.4387 0.3676 0.3932 0.119 Uiso 1 1 calc R U . . .
C22 C 0.4691(7) 0.2513(5) 0.3790(6) 0.120(3) Uani 1 1 d . . . . .
H22A H 0.5221 0.2177 0.3996 0.145 Uiso 1 1 calc R U . . .
H22B H 0.4436 0.2481 0.3172 0.145 Uiso 1 1 calc R U . . .
C23 C 0.4008(9) 0.2215(6) 0.4159(7) 0.151(4) Uani 1 1 d . . . . .
H23A H 0.4276 0.2226 0.4777 0.181 Uiso 1 1 calc R U . . .
H23B H 0.3494 0.2572 0.3978 0.181 Uiso 1 1 calc R U . . .
C24 C 0.3712(10) 0.1382(8) 0.3866(9) 0.200(6) Uani 1 1 d . . . . .
H24A H 0.3446 0.1372 0.3254 0.301 Uiso 1 1 calc R U . . .
H24B H 0.3280 0.1210 0.4095 0.301 Uiso 1 1 calc R U . . .
H24C H 0.4217 0.1027 0.4059 0.301 Uiso 1 1 calc R U . . .
C25 C 0.5622(5) 0.4665(5) 0.4049(5) 0.092(2) Uani 1 1 d . . . . .
H25A H 0.5033 0.4866 0.3973 0.110 Uiso 1 1 calc R U . . .
H25B H 0.5964 0.4633 0.4658 0.110 Uiso 1 1 calc R U . . .
C26 C 0.6185(6) 0.6052(5) 0.4168(5) 0.107(3) Uani 1 1 d . . . . .
H26A H 0.5620 0.6206 0.4201 0.128 Uiso 1 1 calc R U . . .
H26B H 0.6613 0.5971 0.4745 0.128 Uiso 1 1 calc R U . . .
C27 C 0.6064(6) 0.5271(4) 0.3678(5) 0.097(3) Uani 1 1 d . . . . .
H27A H 0.5698 0.5361 0.3082 0.116 Uiso 1 1 calc R U . . .
H27B H 0.6641 0.5069 0.3715 0.116 Uiso 1 1 calc R U . . .
C28 C 0.6505(7) 0.6719(5) 0.3761(7) 0.141(4) Uani 1 1 d . . . . .
H28A H 0.7107 0.6611 0.3812 0.212 Uiso 1 1 calc R U . . .
H28B H 0.6489 0.7218 0.4041 0.212 Uiso 1 1 calc R U . . .
H28C H 0.6125 0.6757 0.3169 0.212 Uiso 1 1 calc R U . . .
C29 C 0.6391(7) 0.3415(6) 0.3784(6) 0.151(4) Uani 1 1 d D . . . .
H29A H 0.6264 0.2863 0.3589 0.181 Uiso 1 1 calc R U . . .
H29B H 0.6633 0.3684 0.3410 0.181 Uiso 1 1 calc R U . . .
C30 C 0.7094(8) 0.3407(6) 0.4668(7) 0.169(5) Uani 1 1 d D . . . .
H30A H 0.6842 0.3199 0.5064 0.203 Uiso 1 1 calc R U . . .
H30B H 0.7301 0.3951 0.4839 0.203 Uiso 1 1 calc R U . . .
C31 C 0.7893(6) 0.2873(6) 0.4698(6) 0.116(3) Uani 1 1 d . . . . .
H31A H 0.8256 0.2794 0.5298 0.140 Uiso 1 1 calc R U . . .
H31B H 0.7644 0.2350 0.4478 0.140 Uiso 1 1 calc R U . . .
C32 C 0.8500(9) 0.3069(6) 0.4292(7) 0.155(5) Uani 1 1 d . . . . .
H32A H 0.8206 0.3002 0.3687 0.233 Uiso 1 1 calc R U . . .
H32B H 0.9010 0.2718 0.4501 0.233 Uiso 1 1 calc R U . . .
H32C H 0.8692 0.3617 0.4417 0.233 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 Br4 2.3953(12) . ?
Co1 Br3 2.3994(11) . ?
Co1 Br2 2.4067(11) . ?
Co1 Br1 2.4253(10) . ?
N1 C9 1.510(8) . ?
N1 C13 1.517(8) . ?
N1 C5 1.522(8) . ?
N1 C1 1.530(8) . ?
C1 C2 1.499(9) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C2 C3 1.500(10) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C3 C4 1.470(10) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
C5 C6 1.512(10) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C6 C7 1.5004(10) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C7 C8 1.4988(10) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 C10 1.504(9) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 C11 1.541(11) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C11 C12 1.468(12) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 C14 1.498(9) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C14 C15 1.501(10) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C15 C16 1.483(12) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
N2 C17 1.491(9) . ?
N2 C21 1.514(10) . ?
N2 C29 1.515(11) . ?
N2 C25 1.517(9) . ?
C17 C18 1.488(11) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C18 C19 1.589(12) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C19 C20 1.456(15) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 C22 1.510(11) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C22 C23 1.542(13) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C23 C24 1.486(15) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 C27 1.502(10) . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C26 C28 1.496(12) . ?
C26 C27 1.512(11) . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C29 C30 1.4987(10) . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C30 C31 1.551(13) . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C31 C32 1.432(12) . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 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 Co1 Br3 111.65(5) . . ?
Br4 Co1 Br2 112.66(5) . . ?
Br3 Co1 Br2 106.94(4) . . ?
Br4 Co1 Br1 106.63(4) . . ?
Br3 Co1 Br1 110.39(4) . . ?
Br2 Co1 Br1 108.56(4) . . ?
C9 N1 C13 112.0(5) . . ?
C9 N1 C5 109.0(5) . . ?
C13 N1 C5 108.9(5) . . ?
C9 N1 C1 108.2(5) . . ?
C13 N1 C1 108.8(5) . . ?
C5 N1 C1 110.0(5) . . ?
C2 C1 N1 117.5(5) . . ?
C2 C1 H1A 107.9 . . ?
N1 C1 H1A 107.9 . . ?
C2 C1 H1B 107.9 . . ?
N1 C1 H1B 107.9 . . ?
H1A C1 H1B 107.2 . . ?
C1 C2 C3 110.8(6) . . ?
C1 C2 H2A 109.5 . . ?
C3 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
C3 C2 H2B 109.5 . . ?
H2A C2 H2B 108.1 . . ?
C4 C3 C2 114.3(7) . . ?
C4 C3 H3A 108.7 . . ?
C2 C3 H3A 108.7 . . ?
C4 C3 H3B 108.7 . . ?
C2 C3 H3B 108.7 . . ?
H3A C3 H3B 107.6 . . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C3 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C6 C5 N1 116.6(6) . . ?
C6 C5 H5A 108.1 . . ?
N1 C5 H5A 108.1 . . ?
C6 C5 H5B 108.1 . . ?
N1 C5 H5B 108.1 . . ?
H5A C5 H5B 107.3 . . ?
C7 C6 C5 126.0(9) . . ?
C7 C6 H6A 105.8 . . ?
C5 C6 H6A 105.8 . . ?
C7 C6 H6B 105.8 . . ?
C5 C6 H6B 105.8 . . ?
H6A C6 H6B 106.2 . . ?
C8 C7 C6 117.7(13) . . ?
C8 C7 H7A 107.9 . . ?
C6 C7 H7A 107.9 . . ?
C8 C7 H7B 107.9 . . ?
C6 C7 H7B 107.9 . . ?
H7A C7 H7B 107.2 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C10 C9 N1 116.1(6) . . ?
C10 C9 H9A 108.3 . . ?
N1 C9 H9A 108.3 . . ?
C10 C9 H9B 108.3 . . ?
N1 C9 H9B 108.3 . . ?
H9A C9 H9B 107.4 . . ?
C9 C10 C11 109.6(7) . . ?
C9 C10 H10A 109.8 . . ?
C11 C10 H10A 109.8 . . ?
C9 C10 H10B 109.8 . . ?
C11 C10 H10B 109.8 . . ?
H10A C10 H10B 108.2 . . ?
C12 C11 C10 114.2(9) . . ?
C12 C11 H11A 108.7 . . ?
C10 C11 H11A 108.7 . . ?
C12 C11 H11B 108.7 . . ?
C10 C11 H11B 108.7 . . ?
H11A C11 H11B 107.6 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C14 C13 N1 115.5(6) . . ?
C14 C13 H13A 108.4 . . ?
N1 C13 H13A 108.4 . . ?
C14 C13 H13B 108.4 . . ?
N1 C13 H13B 108.4 . . ?
H13A C13 H13B 107.5 . . ?
C13 C14 C15 111.6(7) . . ?
C13 C14 H14A 109.3 . . ?
C15 C14 H14A 109.3 . . ?
C13 C14 H14B 109.3 . . ?
C15 C14 H14B 109.3 . . ?
H14A C14 H14B 108.0 . . ?
C16 C15 C14 113.1(8) . . ?
C16 C15 H15A 109.0 . . ?
C14 C15 H15A 109.0 . . ?
C16 C15 H15B 109.0 . . ?
C14 C15 H15B 109.0 . . ?
H15A C15 H15B 107.8 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C17 N2 C21 110.9(6) . . ?
C17 N2 C29 97.2(6) . . ?
C21 N2 C29 115.9(7) . . ?
C17 N2 C25 112.9(6) . . ?
C21 N2 C25 105.8(6) . . ?
C29 N2 C25 114.2(6) . . ?
C18 C17 N2 116.3(7) . . ?
C18 C17 H17A 108.2 . . ?
N2 C17 H17A 108.2 . . ?
C18 C17 H17B 108.2 . . ?
N2 C17 H17B 108.2 . . ?
H17A C17 H17B 107.4 . . ?
C17 C18 C19 111.5(8) . . ?
C17 C18 H18A 109.3 . . ?
C19 C18 H18A 109.3 . . ?
C17 C18 H18B 109.3 . . ?
C19 C18 H18B 109.3 . . ?
H18A C18 H18B 108.0 . . ?
C20 C19 C18 110.1(10) . . ?
C20 C19 H19A 109.6 . . ?
C18 C19 H19A 109.6 . . ?
C20 C19 H19B 109.6 . . ?
C18 C19 H19B 109.6 . . ?
H19A C19 H19B 108.1 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C22 C21 N2 117.7(7) . . ?
C22 C21 H21A 107.9 . . ?
N2 C21 H21A 107.9 . . ?
C22 C21 H21B 107.9 . . ?
N2 C21 H21B 107.9 . . ?
H21A C21 H21B 107.2 . . ?
C21 C22 C23 108.9(8) . . ?
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 . . ?
C24 C23 C22 110.7(10) . . ?
C24 C23 H23A 109.5 . . ?
C22 C23 H23A 109.5 . . ?
C24 C23 H23B 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 108.1 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C27 C25 N2 116.6(7) . . ?
C27 C25 H25A 108.1 . . ?
N2 C25 H25A 108.1 . . ?
C27 C25 H25B 108.1 . . ?
N2 C25 H25B 108.1 . . ?
H25A C25 H25B 107.3 . . ?
C28 C26 C27 112.3(8) . . ?
C28 C26 H26A 109.1 . . ?
C27 C26 H26A 109.1 . . ?
C28 C26 H26B 109.1 . . ?
C27 C26 H26B 109.1 . . ?
H26A C26 H26B 107.9 . . ?
C25 C27 C26 109.2(7) . . ?
C25 C27 H27A 109.8 . . ?
C26 C27 H27A 109.8 . . ?
C25 C27 H27B 109.8 . . ?
C26 C27 H27B 109.8 . . ?
H27A C27 H27B 108.3 . . ?
C26 C28 H28A 109.5 . . ?
C26 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C26 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C30 C29 N2 115.9(9) . . ?
C30 C29 H29A 108.3 . . ?
N2 C29 H29A 108.3 . . ?
C30 C29 H29B 108.3 . . ?
N2 C29 H29B 108.3 . . ?
H29A C29 H29B 107.4 . . ?
C29 C30 C31 110.3(9) . . ?
C29 C30 H30A 109.6 . . ?
C31 C30 H30A 109.6 . . ?
C29 C30 H30B 109.6 . . ?
C31 C30 H30B 109.6 . . ?
H30A C30 H30B 108.1 . . ?
C32 C31 C30 124.5(10) . . ?
C32 C31 H31A 106.2 . . ?
C30 C31 H31A 106.2 . . ?
C32 C31 H31B 106.2 . . ?
C30 C31 H31B 106.2 . . ?
H31A C31 H31B 106.4 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?

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 H1A Br1 0.97 3.10 3.951(7) 147.5 2_755
C5 H5A Br2 0.97 3.05 3.748(7) 130.2 .
C6 H6B Br1 0.97 3.12 4.020(8) 154.3 2_755
C13 H13A Br3 0.97 3.03 3.988(7) 169.3 2_755
C13 H13B Br3 0.97 2.96 3.893(7) 161.4 4_565
C21 H21B Br1 0.97 3.14 4.096(9) 169.4 2_655
C25 H25B Br1 0.97 3.03 3.965(8) 162.1 4_566
C29 H29A Br4 0.97 2.95 3.772(9) 143.6 .

_refine_diff_density_max         0.764
_refine_diff_density_min         -0.528
_refine_diff_density_rms         0.078

