# Supplementary Information (SI) for Chemical Science.
# 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_x
_database_code_depnum_ccdc_archive 'CCDC 2475506'
loop_
_audit_author_name
_audit_author_address
'Xiaoying Huang'
;Fujian Institute of Research on the Structure of Matter 
China
;
_audit_update_record             
;
2025-07-24 deposited with the CCDC.	2026-01-13 downloaded from the CCDC.
;
_audit_creation_date             2025-02-19
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'Br4 Mn, C14 H30 N2'
_chemical_formula_sum            'C14 H30 Br4 Mn N2'
_chemical_formula_weight         600.98
_chemical_absolute_configuration ?
_chemical_melting_point          ?
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'
Mn Mn 0.3368 0.7283 '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'

_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.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   8.7989(4)
_cell_length_b                   14.7459(5)
_cell_length_c                   16.2993(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2114.80(14)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    4683
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.0475
_cell_measurement_theta_min      2.3146
_shelx_estimated_absorpt_T_max   0.495
_shelx_estimated_absorpt_T_min   0.373
_exptl_absorpt_coefficient_mu    8.178
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.71940
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.888
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1172
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0290
_diffrn_reflns_av_unetI/netI     0.0431
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.793
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            9671
_diffrn_reflns_point_group_measured_fraction_full 0.955
_diffrn_reflns_point_group_measured_fraction_max 0.719
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.047
_diffrn_reflns_theta_min         2.499
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.793
_diffrn_measurement_device_type  'XtaLAB Synergy R, HyPix'
_diffrn_measurement_method       ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.611
_reflns_Friedel_fraction_full    0.896
_reflns_Friedel_fraction_max     0.623
_reflns_number_gt                3997
_reflns_number_total             4457
_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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.946
_refine_diff_density_min         -0.602
_refine_diff_density_rms         0.127
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.327(17)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     193
_refine_ls_number_reflns         4457
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0442
_refine_ls_R_factor_gt           0.0362
_refine_ls_restrained_S_all      1.057
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0298P)²+2.4531P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0678
_refine_ls_wR_factor_ref         0.0698
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.67313
 0.32687
2.a Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C2(H2A,H2B), C3(H3A,H3B), C4(H4A,H4B), C6(H6A,H6B), C7(H7A,H7B),
 C8(H8A,H8B), C9(H9A,H9B), C10(H10B,H10A), C11(H11A,H11B), C12(H12A,H12B),
 C13(H13A,H13B)
2.b Idealised Me refined as rotating group:
 C5(H5A,H5B,H5C), C14(H14A,H14B,H14C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Br1 Br 0.95978(9) 0.68871(4) 0.12186(4) 0.02070(15) Uani 1 1 d . . . . .
Br2 Br 0.97599(8) 0.46122(5) -0.02556(3) 0.02178(15) Uani 1 1 d . . . . .
Br3 Br 1.18895(8) 0.46616(5) 0.19799(4) 0.02522(16) Uani 1 1 d . . . . .
Br4 Br 0.71838(8) 0.46183(5) 0.18185(4) 0.02008(15) Uani 1 1 d . . . . .
Mn1 Mn 0.96194(12) 0.51813(6) 0.11899(5) 0.01355(19) Uani 1 1 d . . . . .
N1 N 0.5546(6) 0.2618(3) 0.3464(3) 0.0139(11) Uani 1 1 d . . . . .
N2 N 0.5168(6) -0.0811(3) 0.5791(3) 0.0146(11) Uani 1 1 d . . . . .
C1 C 0.3777(9) 0.2531(5) 0.2343(4) 0.0287(17) Uani 1 1 d . . . . .
H1A H 0.279313 0.224308 0.248037 0.034 Uiso 1 1 calc R U . . .
H1B H 0.365093 0.288596 0.183204 0.034 Uiso 1 1 calc R U . . .
C2 C 0.4299(8) 0.3146(4) 0.3043(4) 0.0195(14) Uani 1 1 d . . . . .
H2A H 0.468955 0.372892 0.282835 0.023 Uiso 1 1 calc R U . . .
H2B H 0.345160 0.327037 0.342666 0.023 Uiso 1 1 calc R U . . .
C3 C 0.4991(8) 0.1819(5) 0.2233(4) 0.0292(18) Uani 1 1 d . . . . .
H3A H 0.461965 0.121871 0.241769 0.035 Uiso 1 1 calc R U . . .
H3B H 0.529541 0.177370 0.164964 0.035 Uiso 1 1 calc R U . . .
C4 C 0.6309(9) 0.2127(5) 0.2753(4) 0.0212(15) Uani 1 1 d . . . . .
H4A H 0.698295 0.254029 0.244253 0.025 Uiso 1 1 calc R U . . .
H4B H 0.691049 0.160292 0.295033 0.025 Uiso 1 1 calc R U . . .
C5 C 0.6660(8) 0.3219(5) 0.3874(4) 0.0220(15) Uani 1 1 d . . . . .
H5A H 0.616872 0.352876 0.433515 0.033 Uiso 1 1 calc R U . . .
H5B H 0.703494 0.366890 0.348117 0.033 Uiso 1 1 calc R U . . .
H5C H 0.751294 0.285539 0.407763 0.033 Uiso 1 1 calc R U . . .
C6 C 0.4818(8) 0.1973(4) 0.4069(4) 0.0170(13) Uani 1 1 d . . . . .
H6A H 0.403750 0.161354 0.377578 0.020 Uiso 1 1 calc R U . . .
H6B H 0.429010 0.233387 0.449426 0.020 Uiso 1 1 calc R U . . .
C7 C 0.5899(8) 0.1324(5) 0.4490(4) 0.0197(15) Uani 1 1 d . . . . .
H7A H 0.663673 0.166712 0.482772 0.024 Uiso 1 1 calc R U . . .
H7B H 0.646990 0.097113 0.407583 0.024 Uiso 1 1 calc R U . . .
C8 C 0.4974(7) 0.0681(4) 0.5037(4) 0.0168(14) Uani 1 1 d . . . . .
H8A H 0.444268 0.103450 0.546664 0.020 Uiso 1 1 calc R U . . .
H8B H 0.419859 0.036541 0.470257 0.020 Uiso 1 1 calc R U . . .
C9 C 0.6015(8) -0.0012(4) 0.5437(4) 0.0185(14) Uani 1 1 d . . . . .
H9A H 0.675111 -0.023337 0.502369 0.022 Uiso 1 1 calc R U . . .
H9B H 0.659744 0.028808 0.588017 0.022 Uiso 1 1 calc R U . . .
C10 C 0.6267(9) -0.1449(5) 0.6201(4) 0.0233(15) Uani 1 1 d . . . . .
H10B H 0.652745 -0.123453 0.675861 0.028 Uiso 1 1 calc R U . . .
H10A H 0.721265 -0.150674 0.587574 0.028 Uiso 1 1 calc R U . . .
C11 C 0.5413(10) -0.2361(5) 0.6237(4) 0.0297(16) Uani 1 1 d . . . . .
H11A H 0.611036 -0.287218 0.612253 0.036 Uiso 1 1 calc R U . . .
H11B H 0.494930 -0.245210 0.678484 0.036 Uiso 1 1 calc R U . . .
C12 C 0.4191(10) -0.2293(5) 0.5578(5) 0.0312(19) Uani 1 1 d . . . . .
H12A H 0.427792 -0.280512 0.518777 0.037 Uiso 1 1 calc R U . . .
H12B H 0.316676 -0.230877 0.582955 0.037 Uiso 1 1 calc R U . . .
C13 C 0.4441(9) -0.1408(4) 0.5144(4) 0.0225(15) Uani 1 1 d . . . . .
H13A H 0.346558 -0.114725 0.495377 0.027 Uiso 1 1 calc R U . . .
H13B H 0.512386 -0.148623 0.466645 0.027 Uiso 1 1 calc R U . . .
C14 C 0.4020(8) -0.0489(5) 0.6408(4) 0.0210(15) Uani 1 1 d . . . . .
H14A H 0.450026 -0.005428 0.678185 0.032 Uiso 1 1 calc R U . . .
H14B H 0.363852 -0.100775 0.672236 0.032 Uiso 1 1 calc R U . . .
H14C H 0.317335 -0.019467 0.612247 0.032 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Br1 Mn1 2.5159(10) . ?
Br2 Mn1 2.5040(10) . ?
Br3 Mn1 2.4970(12) . ?
Br4 Mn1 2.5163(11) . ?
N1 C2 1.510(8) . ?
N1 C4 1.524(8) . ?
N1 C5 1.480(8) . ?
N1 C6 1.512(8) . ?
N2 C9 1.510(8) . ?
N2 C10 1.505(8) . ?
N2 C13 1.516(8) . ?
N2 C14 1.502(8) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C1 C2 1.528(9) . ?
C1 C3 1.508(11) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C3 C4 1.506(10) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C6 C7 1.514(9) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C7 C8 1.534(9) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C8 C9 1.518(9) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 H10B 0.9900 . ?
C10 H10A 0.9900 . ?
C10 C11 1.542(10) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C11 C12 1.524(11) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C12 C13 1.501(9) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?

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
Br1 Mn1 Br4 108.41(4) . . ?
Br2 Mn1 Br1 110.67(4) . . ?
Br2 Mn1 Br4 108.33(4) . . ?
Br3 Mn1 Br1 107.65(4) . . ?
Br3 Mn1 Br2 110.05(4) . . ?
Br3 Mn1 Br4 111.72(4) . . ?
C2 N1 C4 102.7(5) . . ?
C2 N1 C6 108.2(5) . . ?
C5 N1 C2 112.2(5) . . ?
C5 N1 C4 109.7(5) . . ?
C5 N1 C6 111.3(5) . . ?
C6 N1 C4 112.5(5) . . ?
C9 N2 C13 113.3(5) . . ?
C10 N2 C9 109.9(5) . . ?
C10 N2 C13 102.5(5) . . ?
C14 N2 C9 109.9(5) . . ?
C14 N2 C10 109.4(5) . . ?
C14 N2 C13 111.5(5) . . ?
H1A C1 H1B 108.6 . . ?
C2 C1 H1A 110.4 . . ?
C2 C1 H1B 110.4 . . ?
C3 C1 H1A 110.4 . . ?
C3 C1 H1B 110.4 . . ?
C3 C1 C2 106.8(6) . . ?
N1 C2 C1 104.6(5) . . ?
N1 C2 H2A 110.8 . . ?
N1 C2 H2B 110.8 . . ?
C1 C2 H2A 110.8 . . ?
C1 C2 H2B 110.8 . . ?
H2A C2 H2B 108.9 . . ?
C1 C3 H3A 110.6 . . ?
C1 C3 H3B 110.6 . . ?
H3A C3 H3B 108.8 . . ?
C4 C3 C1 105.6(6) . . ?
C4 C3 H3A 110.6 . . ?
C4 C3 H3B 110.6 . . ?
N1 C4 H4A 111.1 . . ?
N1 C4 H4B 111.1 . . ?
C3 C4 N1 103.5(6) . . ?
C3 C4 H4A 111.1 . . ?
C3 C4 H4B 111.1 . . ?
H4A C4 H4B 109.0 . . ?
N1 C5 H5A 109.5 . . ?
N1 C5 H5B 109.5 . . ?
N1 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
N1 C6 H6A 108.4 . . ?
N1 C6 H6B 108.4 . . ?
N1 C6 C7 115.3(6) . . ?
H6A C6 H6B 107.5 . . ?
C7 C6 H6A 108.4 . . ?
C7 C6 H6B 108.4 . . ?
C6 C7 H7A 109.9 . . ?
C6 C7 H7B 109.9 . . ?
C6 C7 C8 108.7(5) . . ?
H7A C7 H7B 108.3 . . ?
C8 C7 H7A 109.9 . . ?
C8 C7 H7B 109.9 . . ?
C7 C8 H8A 109.6 . . ?
C7 C8 H8B 109.6 . . ?
H8A C8 H8B 108.1 . . ?
C9 C8 C7 110.2(5) . . ?
C9 C8 H8A 109.6 . . ?
C9 C8 H8B 109.6 . . ?
N2 C9 C8 113.1(5) . . ?
N2 C9 H9A 109.0 . . ?
N2 C9 H9B 109.0 . . ?
C8 C9 H9A 109.0 . . ?
C8 C9 H9B 109.0 . . ?
H9A C9 H9B 107.8 . . ?
N2 C10 H10B 110.9 . . ?
N2 C10 H10A 110.9 . . ?
N2 C10 C11 104.4(6) . . ?
H10B C10 H10A 108.9 . . ?
C11 C10 H10B 110.9 . . ?
C11 C10 H10A 110.9 . . ?
C10 C11 H11A 110.7 . . ?
C10 C11 H11B 110.7 . . ?
H11A C11 H11B 108.8 . . ?
C12 C11 C10 105.0(5) . . ?
C12 C11 H11A 110.7 . . ?
C12 C11 H11B 110.7 . . ?
C11 C12 H12A 110.4 . . ?
C11 C12 H12B 110.4 . . ?
H12A C12 H12B 108.6 . . ?
C13 C12 C11 106.6(6) . . ?
C13 C12 H12A 110.4 . . ?
C13 C12 H12B 110.4 . . ?
N2 C13 H13A 111.0 . . ?
N2 C13 H13B 111.0 . . ?
C12 C13 N2 103.8(5) . . ?
C12 C13 H13A 111.0 . . ?
C12 C13 H13B 111.0 . . ?
H13A C13 H13B 109.0 . . ?
N2 C14 H14A 109.5 . . ?
N2 C14 H14B 109.5 . . ?
N2 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 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
_geom_hbond_publ_flag
C1 H1A Br1 0.99 3.03 3.901(8) 147.1 3_645 yes
C1 H1B Br3 0.99 3.05 3.603(8) 116.4 1_455 yes
C2 H2A Br4 0.99 3.04 3.891(6) 144.8 . yes
C3 H3A Br4 0.99 3.10 4.072(8) 165.9 3_645 yes
C3 H3B Br2 0.99 3.09 3.858(7) 135.1 4_455 yes
C4 H4B Br3 0.99 3.05 3.989(7) 158.2 3_745 yes
C5 H5A Br2 0.98 2.94 3.715(7) 137.1 2_665 yes
C5 H5B Br4 0.98 3.05 3.962(7) 154.9 . yes
C5 H5C Br1 0.98 2.96 3.837(7) 150.2 3_745 yes
C7 H7B Br3 0.99 2.96 3.942(7) 170.6 3_745 yes
C8 H8B Br4 0.99 2.97 3.900(6) 156.3 3_645 yes
C9 H9A Br2 0.99 3.10 3.770(7) 126.1 3_745 yes
C10 H10B Br3 0.99 3.12 4.006(7) 150.2 4_456 yes
C12 H12A Br2 0.99 2.89 3.794(7) 152.5 2_655 yes
C13 H13A Br2 0.99 3.09 3.995(8) 152.5 3_645 yes
C14 H14A Br3 0.98 2.97 3.843(7) 148.7 4_456 yes
C14 H14C Br2 0.98 2.96 3.823(7) 148.0 3_645 yes

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
N1 C6 C7 C8 -176.4(5) . . . . ?
N2 C10 C11 C12 21.2(7) . . . . ?
C1 C3 C4 N1 31.8(7) . . . . ?
C2 N1 C4 C3 -41.5(6) . . . . ?
C2 N1 C6 C7 174.4(5) . . . . ?
C2 C1 C3 C4 -10.1(8) . . . . ?
C3 C1 C2 N1 -15.7(7) . . . . ?
C4 N1 C2 C1 34.9(6) . . . . ?
C4 N1 C6 C7 61.7(7) . . . . ?
C5 N1 C2 C1 152.6(5) . . . . ?
C5 N1 C4 C3 -161.0(6) . . . . ?
C5 N1 C6 C7 -61.8(7) . . . . ?
C6 N1 C2 C1 -84.2(6) . . . . ?
C6 N1 C4 C3 74.6(6) . . . . ?
C6 C7 C8 C9 177.1(5) . . . . ?
C7 C8 C9 N2 -164.2(5) . . . . ?
C9 N2 C10 C11 -159.3(5) . . . . ?
C9 N2 C13 C12 159.9(6) . . . . ?
C10 N2 C9 C8 -178.0(5) . . . . ?
C10 N2 C13 C12 41.5(7) . . . . ?
C10 C11 C12 C13 4.5(8) . . . . ?
C11 C12 C13 N2 -28.3(8) . . . . ?
C13 N2 C9 C8 67.9(7) . . . . ?
C13 N2 C10 C11 -38.6(6) . . . . ?
C14 N2 C9 C8 -57.5(7) . . . . ?
C14 N2 C10 C11 79.9(6) . . . . ?
C14 N2 C13 C12 -75.5(7) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.67313
2 0.32687

####################################################################### 
# 
# 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_x_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 2475508'
loop_
_audit_author_name
_audit_author_address
'Xiaoying Huang'
;Fujian Institute of Research on the Structure of Matter 
China
;
_audit_update_record             
;
2025-07-24 deposited with the CCDC.	2026-01-13 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/3
_shelx_SHELXL_version_number     2019/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C17 H36 Br4 Mn N2'
_chemical_formula_sum            'C17 H36 Br4 Mn N2'
_chemical_formula_weight         643.06

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'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn 0.3368 0.7283 '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                   13.4876(6)
_cell_length_b                   14.7799(6)
_cell_length_c                   14.8775(6)
_cell_angle_alpha                63.469(4)
_cell_angle_beta                 70.028(4)
_cell_angle_gamma                69.911(4)
_cell_volume                     2428.7(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    11766
_cell_measurement_theta_min      1.7642
_cell_measurement_theta_max      30.9218

_exptl_crystal_description       plate
_exptl_crystal_colour            green
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.759
_exptl_crystal_F_000             1268
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.150
_exptl_absorpt_coefficient_mu    7.127
_shelx_estimated_absorpt_T_min   0.330
_shelx_estimated_absorpt_T_max   0.414
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.71825
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   ?
_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  
'XtaLAB Synergy, Single source at home/near, HyPix'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean 10.0000
_diffrn_reflns_number            25197
_diffrn_reflns_av_unetI/netI     0.0570
_diffrn_reflns_av_R_equivalents  0.0400
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         1.764
_diffrn_reflns_theta_max         30.721
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.758
_diffrn_measured_fraction_theta_full 0.978
_diffrn_reflns_Laue_measured_fraction_max 0.758
_diffrn_reflns_Laue_measured_fraction_full 0.978
_diffrn_reflns_point_group_measured_fraction_max 0.758
_diffrn_reflns_point_group_measured_fraction_full 0.978
_reflns_number_total             11484
_reflns_number_gt                9637
_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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          
;
 Refined as a 2-component twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0493P)²+40.7106P] 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         11484
_refine_ls_number_parameters     438
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0827
_refine_ls_R_factor_gt           0.0644
_refine_ls_wR_factor_ref         0.1766
_refine_ls_wR_factor_gt          0.1576
_refine_ls_goodness_of_fit_ref   1.100
_refine_ls_restrained_S_all      1.100
_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
Mn1 Mn 0.29835(11) 0.32668(11) 0.47781(11) 0.0199(3) Uani 1 1 d . . . . .
Br1 Br 0.22263(8) 0.42276(8) 0.31817(8) 0.0250(2) Uani 1 1 d . . . . .
Br2 Br 0.24760(7) 0.43727(8) 0.58233(8) 0.02291(19) Uani 1 1 d . . . . .
Br3 Br 0.50164(7) 0.28168(8) 0.43038(8) 0.0235(2) Uani 1 1 d . . . . .
Br4 Br 0.23351(8) 0.16154(8) 0.57889(8) 0.0258(2) Uani 1 1 d . . . . .
Mn2 Mn 0.19262(11) 0.02823(11) 0.16508(11) 0.0202(3) Uani 1 1 d . . . . .
Br5 Br 0.25425(8) -0.07037(8) 0.33046(7) 0.0229(2) Uani 1 1 d . . . . .
Br6 Br -0.01031(7) 0.07020(8) 0.19804(8) 0.0265(2) Uani 1 1 d . . . . .
Br7 Br 0.25421(8) 0.19703(8) 0.08014(8) 0.0259(2) Uani 1 1 d . . . . .
Br8 Br 0.26088(7) -0.08367(7) 0.06009(7) 0.02153(19) Uani 1 1 d . . . . .
N1 N 0.4693(6) 0.6416(6) 0.2794(6) 0.0198(16) Uani 1 1 d . . . . .
N2 N 0.5021(6) 1.0945(6) 0.2728(6) 0.0213(16) Uani 1 1 d . . . . .
C1 C 0.5618(8) 0.5550(7) 0.2594(8) 0.024(2) Uani 1 1 d . . . . .
H1A H 0.628939 0.562548 0.265845 0.028 Uiso 1 1 calc R U . . .
H1B H 0.546897 0.487702 0.312512 0.028 Uiso 1 1 calc R U . . .
C2 C 0.5792(8) 0.5540(8) 0.1546(8) 0.026(2) Uani 1 1 d . . . . .
H2A H 0.640773 0.496211 0.145035 0.032 Uiso 1 1 calc R U . . .
H2B H 0.597255 0.619887 0.100942 0.032 Uiso 1 1 calc R U . . .
C3 C 0.4758(9) 0.5407(8) 0.1432(9) 0.030(2) Uani 1 1 d . . . . .
H3A H 0.486607 0.543271 0.072879 0.036 Uiso 1 1 calc R U . . .
H3B H 0.460896 0.472362 0.193208 0.036 Uiso 1 1 calc R U . . .
C4 C 0.3800(9) 0.6271(8) 0.1625(8) 0.027(2) Uani 1 1 d . . . . .
H4A H 0.312969 0.614850 0.161025 0.033 Uiso 1 1 calc R U . . .
H4B H 0.391006 0.694423 0.106714 0.033 Uiso 1 1 calc R U . . .
C5 C 0.3665(7) 0.6326(8) 0.2663(8) 0.024(2) Uani 1 1 d . . . . .
H5A H 0.307794 0.693359 0.272992 0.029 Uiso 1 1 calc R U . . .
H5B H 0.344389 0.569531 0.322257 0.029 Uiso 1 1 calc R U . . .
C6 C 0.4497(8) 0.6303(9) 0.3902(7) 0.027(2) Uani 1 1 d . . . . .
H6A H 0.392871 0.689062 0.402226 0.040 Uiso 1 1 calc R U . . .
H6B H 0.516681 0.629249 0.403167 0.040 Uiso 1 1 calc R U . . .
H6C H 0.426765 0.565386 0.436887 0.040 Uiso 1 1 calc R U . . .
C7 C 0.4893(8) 0.7500(7) 0.2087(7) 0.0212(19) Uani 1 1 d . . . . .
H7A H 0.481247 0.765453 0.139263 0.025 Uiso 1 1 calc R U . . .
H7B H 0.432633 0.801416 0.235250 0.025 Uiso 1 1 calc R U . . .
C8 C 0.5998(7) 0.7642(7) 0.1984(8) 0.0209(18) Uani 1 1 d . . . . .
H8A H 0.656020 0.732883 0.150624 0.025 Uiso 1 1 calc R U . . .
H8B H 0.619244 0.730185 0.266392 0.025 Uiso 1 1 calc R U . . .
C9 C 0.5922(8) 0.8824(7) 0.1560(7) 0.0233(19) Uani 1 1 d . . . . .
H9A H 0.663822 0.896984 0.114104 0.028 Uiso 1 1 calc R U . . .
H9B H 0.539860 0.919542 0.110854 0.028 Uiso 1 1 calc R U . . .
C10 C 0.5558(8) 0.9223(7) 0.2442(7) 0.0213(18) Uani 1 1 d . . . . .
H10A H 0.498110 0.888943 0.298514 0.026 Uiso 1 1 calc R U . . .
H10B H 0.617690 0.904436 0.275162 0.026 Uiso 1 1 calc R U . . .
C11 C 0.5133(7) 1.0404(8) 0.2018(8) 0.0230(19) Uani 1 1 d . . . . .
H11A H 0.562757 1.070438 0.135425 0.028 Uiso 1 1 calc R U . . .
H11B H 0.441495 1.055785 0.187559 0.028 Uiso 1 1 calc R U . . .
C12 C 0.6109(8) 1.1001(8) 0.2761(9) 0.028(2) Uani 1 1 d . . . . .
H12A H 0.657720 1.029182 0.295943 0.034 Uiso 1 1 calc R U . . .
H12B H 0.600152 1.127134 0.329625 0.034 Uiso 1 1 calc R U . . .
C13 C 0.6680(8) 1.1690(8) 0.1735(9) 0.028(2) Uani 1 1 d . . . . .
H13A H 0.735948 1.173794 0.181150 0.034 Uiso 1 1 calc R U . . .
H13B H 0.687353 1.137383 0.121701 0.034 Uiso 1 1 calc R U . . .
C14 C 0.5974(9) 1.2769(9) 0.1357(9) 0.032(2) Uani 1 1 d . . . . .
H14A H 0.633751 1.317314 0.065590 0.038 Uiso 1 1 calc R U . . .
H14B H 0.587574 1.312703 0.181698 0.038 Uiso 1 1 calc R U . . .
C15 C 0.4876(8) 1.2731(8) 0.1331(9) 0.029(2) Uani 1 1 d . . . . .
H15A H 0.496433 1.247730 0.078915 0.035 Uiso 1 1 calc R U . . .
H15B H 0.440753 1.344116 0.115376 0.035 Uiso 1 1 calc R U . . .
C16 C 0.4329(8) 1.2022(8) 0.2367(8) 0.026(2) Uani 1 1 d . . . . .
H16A H 0.415754 1.232737 0.288948 0.032 Uiso 1 1 calc R U . . .
H16B H 0.363803 1.198287 0.230588 0.032 Uiso 1 1 calc R U . . .
C17 C 0.4474(10) 1.0344(9) 0.3811(8) 0.033(2) Uani 1 1 d . . . . .
H17A H 0.494105 0.965367 0.407110 0.050 Uiso 1 1 calc R U . . .
H17B H 0.378096 1.027369 0.380352 0.050 Uiso 1 1 calc R U . . .
H17C H 0.434688 1.071634 0.425867 0.050 Uiso 1 1 calc R U . . .
N3 N -0.0178(7) 0.7675(7) 0.1365(7) 0.0259(18) Uani 1 1 d . . . . .
N4 N 0.0123(6) 0.7514(7) 0.6298(7) 0.0267(18) Uani 1 1 d . . . . .
C18 C -0.1049(9) 0.7384(9) 0.1190(9) 0.030(2) Uani 1 1 d . . . . .
H18A H -0.171427 0.744970 0.173219 0.036 Uiso 1 1 calc R U . . .
H18B H -0.122067 0.787929 0.051705 0.036 Uiso 1 1 calc R U . . .
C19 C -0.0731(10) 0.6300(9) 0.1203(9) 0.035(3) Uani 1 1 d . . . . .
H19A H -0.130766 0.617488 0.103244 0.042 Uiso 1 1 calc R U . . .
H19B H -0.065161 0.579434 0.190315 0.042 Uiso 1 1 calc R U . . .
C20 C 0.0323(11) 0.6139(12) 0.0437(9) 0.045(3) Uani 1 1 d . . . . .
H20A H 0.053976 0.540756 0.049397 0.054 Uiso 1 1 calc R U . . .
H20B H 0.021601 0.658584 -0.027008 0.054 Uiso 1 1 calc R U . . .
C21 C 0.1212(9) 0.6393(11) 0.0614(10) 0.038(3) Uani 1 1 d . . . . .
H21A H 0.187329 0.632917 0.006714 0.046 Uiso 1 1 calc R U . . .
H21B H 0.138385 0.589025 0.128522 0.046 Uiso 1 1 calc R U . . .
C22 C 0.0878(9) 0.7488(10) 0.0607(8) 0.033(2) Uani 1 1 d . . . . .
H22A H 0.145599 0.761294 0.077733 0.040 Uiso 1 1 calc R U . . .
H22B H 0.080493 0.799114 -0.009465 0.040 Uiso 1 1 calc R U . . .
C23 C -0.0525(10) 0.8806(8) 0.1182(9) 0.033(2) Uani 1 1 d . . . . .
H23A H 0.006002 0.903139 0.121561 0.050 Uiso 1 1 calc R U . . .
H23B H -0.117127 0.892859 0.170980 0.050 Uiso 1 1 calc R U . . .
H23C H -0.069338 0.919987 0.049881 0.050 Uiso 1 1 calc R U . . .
C24 C -0.0077(8) 0.7046(8) 0.2488(7) 0.024(2) Uani 1 1 d . . . . .
H24A H -0.081362 0.705117 0.293843 0.028 Uiso 1 1 calc R U . . .
H24B H 0.028434 0.631607 0.256566 0.028 Uiso 1 1 calc R U . . .
C25 C 0.0548(9) 0.7441(9) 0.2856(8) 0.031(2) Uani 1 1 d . . . . .
H25A H 0.021188 0.817732 0.276548 0.038 Uiso 1 1 calc R U . . .
H25B H 0.130428 0.739383 0.244741 0.038 Uiso 1 1 calc R U . . .
C26 C 0.0534(9) 0.6775(8) 0.4004(8) 0.027(2) Uani 1 1 d . . . . .
H26A H -0.013733 0.651163 0.433978 0.032 Uiso 1 1 calc R U . . .
H26B H 0.116015 0.617139 0.406799 0.032 Uiso 1 1 calc R U . . .
C27 C 0.0587(8) 0.7425(8) 0.4532(8) 0.027(2) Uani 1 1 d . . . . .
H27A H 0.130348 0.760388 0.426245 0.032 Uiso 1 1 calc R U . . .
H27B H 0.002488 0.807953 0.437996 0.032 Uiso 1 1 calc R U . . .
C28 C 0.0413(8) 0.6839(8) 0.5674(8) 0.027(2) Uani 1 1 d . . . . .
H28A H 0.108177 0.630400 0.582891 0.033 Uiso 1 1 calc R U . . .
H28B H -0.017443 0.647515 0.589954 0.033 Uiso 1 1 calc R U . . .
C29 C 0.0853(8) 0.8242(8) 0.5906(8) 0.026(2) Uani 1 1 d . . . . .
H29A H 0.056048 0.871659 0.628704 0.031 Uiso 1 1 calc R U . . .
H29B H 0.086337 0.866869 0.516845 0.031 Uiso 1 1 calc R U . . .
C30 C 0.1991(8) 0.7675(9) 0.6028(8) 0.031(2) Uani 1 1 d . . . . .
H30A H 0.244327 0.818497 0.575929 0.037 Uiso 1 1 calc R U . . .
H30B H 0.229855 0.722779 0.561845 0.037 Uiso 1 1 calc R U . . .
C31 C 0.2020(9) 0.7008(9) 0.7156(9) 0.033(2) Uani 1 1 d . . . . .
H31A H 0.277163 0.662154 0.721273 0.039 Uiso 1 1 calc R U . . .
H31B H 0.176649 0.745768 0.756008 0.039 Uiso 1 1 calc R U . . .
C32 C 0.1293(8) 0.6248(8) 0.7584(8) 0.027(2) Uani 1 1 d . . . . .
H32A H 0.160015 0.574712 0.723176 0.033 Uiso 1 1 calc R U . . .
H32B H 0.127116 0.585214 0.832785 0.033 Uiso 1 1 calc R U . . .
C33 C 0.0148(9) 0.6804(9) 0.7434(8) 0.030(2) Uani 1 1 d . . . . .
H33A H -0.019413 0.722809 0.786719 0.036 Uiso 1 1 calc R U . . .
H33B H -0.028089 0.628219 0.766835 0.036 Uiso 1 1 calc R U . . .
C34 C -0.1028(8) 0.8122(10) 0.6310(9) 0.035(3) Uani 1 1 d . . . . .
H34A H -0.150494 0.764606 0.656044 0.053 Uiso 1 1 calc R U . . .
H34B H -0.109042 0.861466 0.561101 0.053 Uiso 1 1 calc R U . . .
H34C H -0.124100 0.850331 0.676773 0.053 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
Mn1 Br4 2.5045(17) . ?
Mn1 Br3 2.5105(16) . ?
Mn1 Br2 2.5166(17) . ?
Mn1 Br1 2.5195(17) . ?
Mn2 Br5 2.4960(17) . ?
Mn2 Br8 2.5104(17) . ?
Mn2 Br6 2.5111(16) . ?
Mn2 Br7 2.5302(18) . ?
N1 C1 1.507(12) . ?
N1 C6 1.517(12) . ?
N1 C5 1.521(12) . ?
N1 C7 1.531(12) . ?
N2 C16 1.500(13) . ?
N2 C17 1.512(13) . ?
N2 C12 1.517(12) . ?
N2 C11 1.530(12) . ?
C1 C2 1.501(14) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 C3 1.548(14) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 C4 1.525(15) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 C5 1.528(14) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 C8 1.523(13) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 C9 1.547(13) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 C10 1.537(13) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 C11 1.533(13) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 C13 1.520(16) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 C14 1.513(15) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 C15 1.515(14) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 C16 1.526(15) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
N3 C23 1.493(14) . ?
N3 C22 1.512(14) . ?
N3 C18 1.514(13) . ?
N3 C24 1.535(12) . ?
N4 C29 1.498(13) . ?
N4 C34 1.502(13) . ?
N4 C28 1.523(12) . ?
N4 C33 1.546(13) . ?
C18 C19 1.502(16) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 C20 1.509(18) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 C21 1.504(17) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 C22 1.520(18) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 C25 1.513(14) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 C26 1.541(14) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 C27 1.519(14) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 C28 1.499(15) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 C30 1.504(14) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 C31 1.526(15) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 C32 1.524(15) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 C33 1.519(15) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?

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 Mn1 Br3 108.48(6) . . ?
Br4 Mn1 Br2 112.21(6) . . ?
Br3 Mn1 Br2 105.81(6) . . ?
Br4 Mn1 Br1 108.35(6) . . ?
Br3 Mn1 Br1 110.53(6) . . ?
Br2 Mn1 Br1 111.41(6) . . ?
Br5 Mn2 Br8 109.31(6) . . ?
Br5 Mn2 Br6 110.78(6) . . ?
Br8 Mn2 Br6 106.04(6) . . ?
Br5 Mn2 Br7 107.08(6) . . ?
Br8 Mn2 Br7 115.34(6) . . ?
Br6 Mn2 Br7 108.32(6) . . ?
C1 N1 C6 109.2(8) . . ?
C1 N1 C5 109.4(7) . . ?
C6 N1 C5 107.3(7) . . ?
C1 N1 C7 113.5(7) . . ?
C6 N1 C7 108.3(7) . . ?
C5 N1 C7 108.9(7) . . ?
C16 N2 C17 108.8(8) . . ?
C16 N2 C12 109.5(7) . . ?
C17 N2 C12 108.0(8) . . ?
C16 N2 C11 109.3(7) . . ?
C17 N2 C11 109.0(8) . . ?
C12 N2 C11 112.2(7) . . ?
C2 C1 N1 112.6(8) . . ?
C2 C1 H1A 109.1 . . ?
N1 C1 H1A 109.1 . . ?
C2 C1 H1B 109.1 . . ?
N1 C1 H1B 109.1 . . ?
H1A C1 H1B 107.8 . . ?
C1 C2 C3 110.1(9) . . ?
C1 C2 H2A 109.6 . . ?
C3 C2 H2A 109.6 . . ?
C1 C2 H2B 109.6 . . ?
C3 C2 H2B 109.6 . . ?
H2A C2 H2B 108.2 . . ?
C4 C3 C2 109.6(8) . . ?
C4 C3 H3A 109.7 . . ?
C2 C3 H3A 109.7 . . ?
C4 C3 H3B 109.7 . . ?
C2 C3 H3B 109.7 . . ?
H3A C3 H3B 108.2 . . ?
C3 C4 C5 111.7(8) . . ?
C3 C4 H4A 109.3 . . ?
C5 C4 H4A 109.3 . . ?
C3 C4 H4B 109.3 . . ?
C5 C4 H4B 109.3 . . ?
H4A C4 H4B 107.9 . . ?
N1 C5 C4 113.0(8) . . ?
N1 C5 H5A 109.0 . . ?
C4 C5 H5A 109.0 . . ?
N1 C5 H5B 109.0 . . ?
C4 C5 H5B 109.0 . . ?
H5A C5 H5B 107.8 . . ?
N1 C6 H6A 109.5 . . ?
N1 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
N1 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C8 C7 N1 114.9(8) . . ?
C8 C7 H7A 108.5 . . ?
N1 C7 H7A 108.5 . . ?
C8 C7 H7B 108.5 . . ?
N1 C7 H7B 108.5 . . ?
H7A C7 H7B 107.5 . . ?
C7 C8 C9 107.3(8) . . ?
C7 C8 H8A 110.2 . . ?
C9 C8 H8A 110.2 . . ?
C7 C8 H8B 110.2 . . ?
C9 C8 H8B 110.2 . . ?
H8A C8 H8B 108.5 . . ?
C10 C9 C8 111.1(8) . . ?
C10 C9 H9A 109.4 . . ?
C8 C9 H9A 109.4 . . ?
C10 C9 H9B 109.4 . . ?
C8 C9 H9B 109.4 . . ?
H9A C9 H9B 108.0 . . ?
C11 C10 C9 109.3(8) . . ?
C11 C10 H10A 109.8 . . ?
C9 C10 H10A 109.8 . . ?
C11 C10 H10B 109.8 . . ?
C9 C10 H10B 109.8 . . ?
H10A C10 H10B 108.3 . . ?
N2 C11 C10 115.0(8) . . ?
N2 C11 H11A 108.5 . . ?
C10 C11 H11A 108.5 . . ?
N2 C11 H11B 108.5 . . ?
C10 C11 H11B 108.5 . . ?
H11A C11 H11B 107.5 . . ?
N2 C12 C13 112.7(8) . . ?
N2 C12 H12A 109.1 . . ?
C13 C12 H12A 109.1 . . ?
N2 C12 H12B 109.1 . . ?
C13 C12 H12B 109.1 . . ?
H12A C12 H12B 107.8 . . ?
C14 C13 C12 111.5(9) . . ?
C14 C13 H13A 109.3 . . ?
C12 C13 H13A 109.3 . . ?
C14 C13 H13B 109.3 . . ?
C12 C13 H13B 109.3 . . ?
H13A C13 H13B 108.0 . . ?
C13 C14 C15 111.4(9) . . ?
C13 C14 H14A 109.4 . . ?
C15 C14 H14A 109.4 . . ?
C13 C14 H14B 109.4 . . ?
C15 C14 H14B 109.4 . . ?
H14A C14 H14B 108.0 . . ?
C14 C15 C16 111.5(9) . . ?
C14 C15 H15A 109.3 . . ?
C16 C15 H15A 109.3 . . ?
C14 C15 H15B 109.3 . . ?
C16 C15 H15B 109.3 . . ?
H15A C15 H15B 108.0 . . ?
N2 C16 C15 112.7(8) . . ?
N2 C16 H16A 109.0 . . ?
C15 C16 H16A 109.0 . . ?
N2 C16 H16B 109.0 . . ?
C15 C16 H16B 109.0 . . ?
H16A C16 H16B 107.8 . . ?
N2 C17 H17A 109.5 . . ?
N2 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
N2 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C23 N3 C22 108.6(9) . . ?
C23 N3 C18 107.9(8) . . ?
C22 N3 C18 110.1(8) . . ?
C23 N3 C24 109.5(8) . . ?
C22 N3 C24 112.2(8) . . ?
C18 N3 C24 108.4(7) . . ?
C29 N4 C34 109.5(9) . . ?
C29 N4 C28 113.7(8) . . ?
C34 N4 C28 109.3(8) . . ?
C29 N4 C33 109.6(8) . . ?
C34 N4 C33 105.5(8) . . ?
C28 N4 C33 109.0(8) . . ?
C19 C18 N3 113.3(9) . . ?
C19 C18 H18A 108.9 . . ?
N3 C18 H18A 108.9 . . ?
C19 C18 H18B 108.9 . . ?
N3 C18 H18B 108.9 . . ?
H18A C18 H18B 107.7 . . ?
C18 C19 C20 110.9(10) . . ?
C18 C19 H19A 109.5 . . ?
C20 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
C20 C19 H19B 109.5 . . ?
H19A C19 H19B 108.1 . . ?
C21 C20 C19 111.8(11) . . ?
C21 C20 H20A 109.3 . . ?
C19 C20 H20A 109.3 . . ?
C21 C20 H20B 109.3 . . ?
C19 C20 H20B 109.3 . . ?
H20A C20 H20B 107.9 . . ?
C20 C21 C22 110.9(11) . . ?
C20 C21 H21A 109.5 . . ?
C22 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
C22 C21 H21B 109.5 . . ?
H21A C21 H21B 108.0 . . ?
N3 C22 C21 112.8(9) . . ?
N3 C22 H22A 109.0 . . ?
C21 C22 H22A 109.0 . . ?
N3 C22 H22B 109.0 . . ?
C21 C22 H22B 109.0 . . ?
H22A C22 H22B 107.8 . . ?
N3 C23 H23A 109.5 . . ?
N3 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
N3 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C25 C24 N3 114.4(8) . . ?
C25 C24 H24A 108.7 . . ?
N3 C24 H24A 108.7 . . ?
C25 C24 H24B 108.7 . . ?
N3 C24 H24B 108.7 . . ?
H24A C24 H24B 107.6 . . ?
C24 C25 C26 108.7(8) . . ?
C24 C25 H25A 110.0 . . ?
C26 C25 H25A 110.0 . . ?
C24 C25 H25B 110.0 . . ?
C26 C25 H25B 110.0 . . ?
H25A C25 H25B 108.3 . . ?
C27 C26 C25 109.7(9) . . ?
C27 C26 H26A 109.7 . . ?
C25 C26 H26A 109.7 . . ?
C27 C26 H26B 109.7 . . ?
C25 C26 H26B 109.7 . . ?
H26A C26 H26B 108.2 . . ?
C28 C27 C26 110.4(9) . . ?
C28 C27 H27A 109.6 . . ?
C26 C27 H27A 109.6 . . ?
C28 C27 H27B 109.6 . . ?
C26 C27 H27B 109.6 . . ?
H27A C27 H27B 108.1 . . ?
C27 C28 N4 114.3(9) . . ?
C27 C28 H28A 108.7 . . ?
N4 C28 H28A 108.7 . . ?
C27 C28 H28B 108.7 . . ?
N4 C28 H28B 108.7 . . ?
H28A C28 H28B 107.6 . . ?
N4 C29 C30 112.1(9) . . ?
N4 C29 H29A 109.2 . . ?
C30 C29 H29A 109.2 . . ?
N4 C29 H29B 109.2 . . ?
C30 C29 H29B 109.2 . . ?
H29A C29 H29B 107.9 . . ?
C29 C30 C31 111.3(9) . . ?
C29 C30 H30A 109.4 . . ?
C31 C30 H30A 109.4 . . ?
C29 C30 H30B 109.4 . . ?
C31 C30 H30B 109.4 . . ?
H30A C30 H30B 108.0 . . ?
C32 C31 C30 109.6(9) . . ?
C32 C31 H31A 109.8 . . ?
C30 C31 H31A 109.8 . . ?
C32 C31 H31B 109.8 . . ?
C30 C31 H31B 109.8 . . ?
H31A C31 H31B 108.2 . . ?
C33 C32 C31 111.6(9) . . ?
C33 C32 H32A 109.3 . . ?
C31 C32 H32A 109.3 . . ?
C33 C32 H32B 109.3 . . ?
C31 C32 H32B 109.3 . . ?
H32A C32 H32B 108.0 . . ?
C32 C33 N4 112.4(8) . . ?
C32 C33 H33A 109.1 . . ?
N4 C33 H33A 109.1 . . ?
C32 C33 H33B 109.1 . . ?
N4 C33 H33B 109.1 . . ?
H33A C33 H33B 107.9 . . ?
N4 C34 H34A 109.5 . . ?
N4 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
N4 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 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
C6 N1 C1 C2 174.1(8) . . . . ?
C5 N1 C1 C2 56.9(10) . . . . ?
C7 N1 C1 C2 -64.9(10) . . . . ?
N1 C1 C2 C3 -59.6(11) . . . . ?
C1 C2 C3 C4 56.9(11) . . . . ?
C2 C3 C4 C5 -54.1(12) . . . . ?
C1 N1 C5 C4 -53.4(10) . . . . ?
C6 N1 C5 C4 -171.8(8) . . . . ?
C7 N1 C5 C4 71.2(10) . . . . ?
C3 C4 C5 N1 53.8(11) . . . . ?
C1 N1 C7 C8 -47.2(11) . . . . ?
C6 N1 C7 C8 74.3(10) . . . . ?
C5 N1 C7 C8 -169.3(8) . . . . ?
N1 C7 C8 C9 -161.8(8) . . . . ?
C7 C8 C9 C10 89.6(10) . . . . ?
C8 C9 C10 C11 -161.3(8) . . . . ?
C16 N2 C11 C10 -164.7(8) . . . . ?
C17 N2 C11 C10 -46.0(11) . . . . ?
C12 N2 C11 C10 73.6(10) . . . . ?
C9 C10 C11 N2 -164.7(8) . . . . ?
C16 N2 C12 C13 -55.4(11) . . . . ?
C17 N2 C12 C13 -173.7(8) . . . . ?
C11 N2 C12 C13 66.1(10) . . . . ?
N2 C12 C13 C14 55.1(11) . . . . ?
C12 C13 C14 C15 -53.1(12) . . . . ?
C13 C14 C15 C16 53.0(12) . . . . ?
C17 N2 C16 C15 173.1(9) . . . . ?
C12 N2 C16 C15 55.3(11) . . . . ?
C11 N2 C16 C15 -68.0(10) . . . . ?
C14 C15 C16 N2 -55.1(11) . . . . ?
C23 N3 C18 C19 171.8(9) . . . . ?
C22 N3 C18 C19 53.5(12) . . . . ?
C24 N3 C18 C19 -69.6(11) . . . . ?
N3 C18 C19 C20 -54.8(12) . . . . ?
C18 C19 C20 C21 55.1(14) . . . . ?
C19 C20 C21 C22 -54.9(14) . . . . ?
C23 N3 C22 C21 -170.9(9) . . . . ?
C18 N3 C22 C21 -53.0(11) . . . . ?
C24 N3 C22 C21 67.9(11) . . . . ?
C20 C21 C22 N3 54.5(13) . . . . ?
C23 N3 C24 C25 -47.8(11) . . . . ?
C22 N3 C24 C25 73.0(11) . . . . ?
C18 N3 C24 C25 -165.2(9) . . . . ?
N3 C24 C25 C26 177.1(9) . . . . ?
C24 C25 C26 C27 -150.0(9) . . . . ?
C25 C26 C27 C28 171.9(9) . . . . ?
C26 C27 C28 N4 -162.9(8) . . . . ?
C29 N4 C28 C27 -48.5(11) . . . . ?
C34 N4 C28 C27 74.2(11) . . . . ?
C33 N4 C28 C27 -170.9(8) . . . . ?
C34 N4 C29 C30 171.2(9) . . . . ?
C28 N4 C29 C30 -66.3(11) . . . . ?
C33 N4 C29 C30 55.9(11) . . . . ?
N4 C29 C30 C31 -59.1(12) . . . . ?
C29 C30 C31 C32 57.1(12) . . . . ?
C30 C31 C32 C33 -54.9(12) . . . . ?
C31 C32 C33 N4 54.2(12) . . . . ?
C29 N4 C33 C32 -53.6(11) . . . . ?
C34 N4 C33 C32 -171.4(9) . . . . ?
C28 N4 C33 C32 71.3(11) . . . . ?

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
C1 H1B Br3 0.99 2.91 3.887(10) 167.4 . yes
C4 H4A Br1 0.99 3.08 3.713(11) 122.7 . yes
C4 H4B Br8 0.99 3.03 3.783(10) 134.0 1_565 yes
C6 H6B Br2 0.98 3.04 3.976(10) 159.8 2_666 yes
C7 H7B Br5 0.99 2.89 3.869(10) 172.7 1_565 yes
C8 H8A Br7 0.99 3.03 3.803(10) 136.0 2_665 yes
C8 H8B Br2 0.99 3.02 3.930(10) 152.5 2_666 yes
C10 H10A Br5 0.99 3.04 3.803(10) 134.9 1_565 yes
C10 H10B Br4 0.99 3.07 4.039(9) 165.8 2_666 yes
C11 H11A Br8 0.99 3.04 3.985(10) 159.9 2_665 yes
C11 H11B Br7 0.99 3.07 3.983(9) 153.3 1_565 yes
C12 H12A Br4 0.99 2.81 3.752(10) 158.9 2_666 yes
C12 H12B Br3 0.99 2.97 3.888(11) 154.1 1_565 yes
C13 H13B Br8 0.99 2.95 3.923(11) 169.3 2_665 yes
C16 H16B Br7 0.99 3.08 3.919(10) 142.9 1_565 yes
C17 H17B Br5 0.98 2.98 3.861(13) 150.0 1_565 yes
C18 H18B Br7 0.99 2.97 3.738(10) 135.6 2_565 yes
C21 H21B Br1 0.99 3.06 4.043(14) 171.8 . yes
C22 H22A Br8 0.99 3.06 3.939(11) 148.4 1_565 yes
C22 H22B Br6 0.99 2.87 3.834(11) 166.0 2_565 yes
C23 H23A Br6 0.98 3.07 3.758(12) 128.7 1_565 yes
C24 H24A Br2 0.99 3.13 3.947(9) 140.6 2_566 yes
C24 H24A Br4 0.99 3.10 3.849(10) 134.0 2_566 yes
C27 H27A Br5 0.99 3.02 3.892(11) 147.1 1_565 yes
C27 H27B Br4 0.99 3.14 3.823(10) 127.4 2_566 yes
C28 H28A Br2 0.99 2.83 3.716(10) 149.3 . yes
C28 H28B Br1 0.99 2.95 3.921(10) 165.7 2_566 yes
C29 H29A Br6 0.99 2.88 3.804(11) 155.7 2_566 yes
C29 H29B Br5 0.99 2.92 3.692(10) 135.4 1_565 yes
C34 H34A Br1 0.98 3.07 3.990(13) 157.4 2_566 yes
C34 H34C Br5 0.98 3.09 3.854(12) 135.6 2_566 yes

_refine_diff_density_max         2.299
_refine_diff_density_min         -1.979
_refine_diff_density_rms         0.189

####################################################################### 
# 
# 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_x_CCDC2
_database_code_depnum_ccdc_archive 'CCDC 2475509'
loop_
_audit_author_name
_audit_author_address
'Xiaoying Huang'
;Fujian Institute of Research on the Structure of Matter 
China
;
_audit_update_record             
;
2025-07-24 deposited with the CCDC.	2026-01-13 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C16 H33 Br4 Mn N2'
_chemical_formula_weight         628.02

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'
Mn Mn 0.3368 0.7283 '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           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                   10.5587(3)
_cell_length_b                   15.7778(4)
_cell_length_c                   13.6472(4)
_cell_angle_alpha                90
_cell_angle_beta                 91.704(2)
_cell_angle_gamma                90
_cell_volume                     2272.52(11)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    10004
_cell_measurement_theta_min      1.9230
_cell_measurement_theta_max      29.2510

_exptl_crystal_description       flake
_exptl_crystal_colour            green
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.836
_exptl_crystal_F_000             1232
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.050
_exptl_absorpt_coefficient_mu    7.615
_shelx_estimated_absorpt_T_min   0.311
_shelx_estimated_absorpt_T_max   0.702
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.32872
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   ?
_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  'XtaLAB Synergy R, HyPix'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean 10.0000
_diffrn_reflns_number            22397
_diffrn_reflns_av_unetI/netI     0.0361
_diffrn_reflns_av_R_equivalents  0.0321
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         1.930
_diffrn_reflns_theta_max         30.386
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.837
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.837
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.837
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             5740
_reflns_number_gt                4501
_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    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0243P)²+11.2188P] 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         5740
_refine_ls_number_parameters     210
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0636
_refine_ls_R_factor_gt           0.0439
_refine_ls_wR_factor_ref         0.0887
_refine_ls_wR_factor_gt          0.0824
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_restrained_S_all      1.026
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Br1 Br 0.24382(4) 0.43374(3) 0.85631(3) 0.02603(11) Uani 1 1 d . . . . .
Br2 Br 0.20168(5) 0.56850(3) 0.59007(3) 0.03053(11) Uani 1 1 d . . . . .
Br3 Br 0.20159(4) 0.69070(3) 0.85625(3) 0.02585(11) Uani 1 1 d . . . . .
Br4 Br 0.52261(4) 0.58461(3) 0.75609(4) 0.03113(12) Uani 1 1 d . . . . .
Mn1 Mn 0.28688(6) 0.56736(4) 0.76314(4) 0.01928(14) Uani 1 1 d . . . . .
N1 N 0.3934(4) 0.3197(3) 0.5395(3) 0.0344(10) Uani 1 1 d . . . . .
N2 N 0.7900(5) 0.1052(3) 0.3302(3) 0.0438(12) Uani 1 1 d . . . . .
C1 C 0.3377(7) 0.3176(4) 0.6405(4) 0.061(2) Uani 1 1 d . . . . .
H1A H 0.401655 0.294299 0.687684 0.074 Uiso 1 1 calc R U . . .
H1B H 0.318680 0.376351 0.660962 0.074 Uiso 1 1 calc R U . . .
C2 C 0.2180(7) 0.2651(4) 0.6450(5) 0.062(2) Uani 1 1 d . . . . .
H2A H 0.238306 0.204925 0.632067 0.075 Uiso 1 1 calc R U . . .
H2B H 0.183644 0.268939 0.711524 0.075 Uiso 1 1 calc R U . . .
C3 C 0.1193(6) 0.2952(4) 0.5708(5) 0.0602(19) Uani 1 1 d . . . . .
H3A H 0.090960 0.352916 0.588293 0.072 Uiso 1 1 calc R U . . .
H3B H 0.044851 0.257069 0.571422 0.072 Uiso 1 1 calc R U . . .
C4 C 0.1736(5) 0.2963(3) 0.4688(4) 0.0418(12) Uani 1 1 d . . . . .
H4A H 0.193114 0.237544 0.448542 0.050 Uiso 1 1 calc R U . . .
H4B H 0.109668 0.319524 0.421507 0.050 Uiso 1 1 calc R U . . .
C5 C 0.2930(5) 0.3495(3) 0.4664(3) 0.0317(11) Uani 1 1 d . . . . .
H5A H 0.327375 0.347254 0.399689 0.038 Uiso 1 1 calc R U . . .
H5B H 0.271575 0.409224 0.480601 0.038 Uiso 1 1 calc R U . . .
C6 C 0.4467(5) 0.2336(3) 0.5154(4) 0.0358(11) Uani 1 1 d . . . . .
H6A H 0.513850 0.219228 0.564825 0.043 Uiso 1 1 calc R U . . .
H6B H 0.378631 0.190802 0.520510 0.043 Uiso 1 1 calc R U . . .
C7 C 0.5009(6) 0.2277(3) 0.4157(4) 0.0479(15) Uani 1 1 d . . . . .
H7A H 0.544336 0.281198 0.398934 0.058 Uiso 1 1 calc R U . . .
H7B H 0.433064 0.216805 0.365630 0.058 Uiso 1 1 calc R U . . .
C8 C 0.5965(6) 0.1532(4) 0.4198(5) 0.0604(18) Uani 1 1 d . . . . .
H8A H 0.663486 0.165206 0.470114 0.072 Uiso 1 1 calc R U . . .
H8B H 0.552103 0.100795 0.439186 0.072 Uiso 1 1 calc R U . . .
C9 C 0.6541(7) 0.1399(4) 0.3260(4) 0.0588(17) Uani 1 1 d . . . . .
H9A H 0.610533 0.151930 0.265733 0.071 Uiso 1 1 calc R U . . .
C10 C 0.8003(5) 0.0775(4) 0.2231(4) 0.0427(13) Uani 1 1 d . . . . .
H10A H 0.721418 0.047627 0.202431 0.051 Uiso 1 1 calc R U . . .
H10B H 0.807805 0.128497 0.181461 0.051 Uiso 1 1 calc R U . . .
C11 C 0.9093(5) 0.0213(3) 0.2065(3) 0.0375(12) Uani 1 1 d . . . . .
H11A H 0.988909 0.052771 0.220366 0.045 Uiso 1 1 calc R U . . .
H11B H 0.908368 0.003578 0.136891 0.045 Uiso 1 1 calc R U . . .
C12 C 0.9055(5) -0.0570(3) 0.2717(3) 0.0282(10) Uani 1 1 d . . . . .
H12A H 0.982774 -0.091310 0.262777 0.034 Uiso 1 1 calc R U . . .
H12B H 0.831111 -0.092164 0.252673 0.034 Uiso 1 1 calc R U . . .
C13 C 0.8973(5) -0.0309(3) 0.3791(4) 0.0366(12) Uani 1 1 d . . . . .
H13A H 0.888387 -0.082337 0.419884 0.044 Uiso 1 1 calc R U . . .
H13B H 0.976939 -0.002180 0.399998 0.044 Uiso 1 1 calc R U . . .
C14 C 0.7886(6) 0.0267(4) 0.3956(4) 0.0507(16) Uani 1 1 d . . . . .
H14A H 0.790727 0.044732 0.465098 0.061 Uiso 1 1 calc R U . . .
H14B H 0.708631 -0.004705 0.382921 0.061 Uiso 1 1 calc R U . . .
C15 C 0.4987(6) 0.3845(4) 0.5428(4) 0.0531(17) Uani 1 1 d . . . . .
H15A H 0.531137 0.392198 0.476856 0.080 Uiso 1 1 calc R U . . .
H15B H 0.567238 0.364819 0.587092 0.080 Uiso 1 1 calc R U . . .
H15C H 0.465901 0.438618 0.566600 0.080 Uiso 1 1 calc R U . . .
C16 C 0.8889(7) 0.1646(4) 0.3600(4) 0.0537(16) Uani 1 1 d . . . . .
H16A H 0.971537 0.136390 0.358082 0.081 Uiso 1 1 calc R U . . .
H16B H 0.874319 0.184277 0.426792 0.081 Uiso 1 1 calc R U . . .
H16C H 0.887688 0.213096 0.315145 0.081 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Br1 Mn1 2.5104(7) . ?
Br2 Mn1 2.5025(7) . ?
Br3 Mn1 2.5061(7) . ?
Br4 Mn1 2.5086(8) . ?
N1 C5 1.509(7) . ?
N1 C15 1.510(6) . ?
N1 C6 1.511(7) . ?
N1 C1 1.515(6) . ?
N2 C16 1.452(8) . ?
N2 C14 1.527(6) . ?
N2 C10 1.533(7) . ?
N2 C9 1.535(8) . ?
C1 C2 1.515(8) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 C3 1.508(10) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 C4 1.522(8) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 C5 1.517(7) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 C7 1.495(7) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 C8 1.550(8) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 C9 1.448(8) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 H9A 0.9500 . ?
C10 C11 1.475(7) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 C12 1.524(6) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 C13 1.527(7) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 C14 1.486(7) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?

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
Br2 Mn1 Br3 110.39(3) . . ?
Br2 Mn1 Br4 106.99(3) . . ?
Br3 Mn1 Br4 107.89(3) . . ?
Br2 Mn1 Br1 114.75(3) . . ?
Br3 Mn1 Br1 108.79(3) . . ?
Br4 Mn1 Br1 107.78(3) . . ?
C5 N1 C15 108.1(4) . . ?
C5 N1 C6 113.3(4) . . ?
C15 N1 C6 109.7(4) . . ?
C5 N1 C1 108.9(5) . . ?
C15 N1 C1 107.0(4) . . ?
C6 N1 C1 109.6(4) . . ?
C16 N2 C14 112.3(5) . . ?
C16 N2 C10 112.3(4) . . ?
C14 N2 C10 109.2(4) . . ?
C16 N2 C9 116.3(5) . . ?
C14 N2 C9 106.6(4) . . ?
C10 N2 C9 99.2(4) . . ?
C2 C1 N1 113.3(4) . . ?
C2 C1 H1A 108.9 . . ?
N1 C1 H1A 108.9 . . ?
C2 C1 H1B 108.9 . . ?
N1 C1 H1B 108.9 . . ?
H1A C1 H1B 107.7 . . ?
C3 C2 C1 111.2(5) . . ?
C3 C2 H2A 109.4 . . ?
C1 C2 H2A 109.4 . . ?
C3 C2 H2B 109.4 . . ?
C1 C2 H2B 109.4 . . ?
H2A C2 H2B 108.0 . . ?
C2 C3 C4 110.2(5) . . ?
C2 C3 H3A 109.6 . . ?
C4 C3 H3A 109.6 . . ?
C2 C3 H3B 109.6 . . ?
C4 C3 H3B 109.6 . . ?
H3A C3 H3B 108.1 . . ?
C5 C4 C3 111.2(5) . . ?
C5 C4 H4A 109.4 . . ?
C3 C4 H4A 109.4 . . ?
C5 C4 H4B 109.4 . . ?
C3 C4 H4B 109.4 . . ?
H4A C4 H4B 108.0 . . ?
N1 C5 C4 112.4(4) . . ?
N1 C5 H5A 109.1 . . ?
C4 C5 H5A 109.1 . . ?
N1 C5 H5B 109.1 . . ?
C4 C5 H5B 109.1 . . ?
H5A C5 H5B 107.9 . . ?
C7 C6 N1 114.1(4) . . ?
C7 C6 H6A 108.7 . . ?
N1 C6 H6A 108.7 . . ?
C7 C6 H6B 108.7 . . ?
N1 C6 H6B 108.7 . . ?
H6A C6 H6B 107.6 . . ?
C6 C7 C8 106.3(5) . . ?
C6 C7 H7A 110.5 . . ?
C8 C7 H7A 110.5 . . ?
C6 C7 H7B 110.5 . . ?
C8 C7 H7B 110.5 . . ?
H7A C7 H7B 108.7 . . ?
C9 C8 C7 111.6(5) . . ?
C9 C8 H8A 109.3 . . ?
C7 C8 H8A 109.3 . . ?
C9 C8 H8B 109.3 . . ?
C7 C8 H8B 109.3 . . ?
H8A C8 H8B 108.0 . . ?
C8 C9 N2 115.8(5) . . ?
C8 C9 H9A 122.1 . . ?
N2 C9 H9A 122.1 . . ?
C11 C10 N2 113.3(4) . . ?
C11 C10 H10A 108.9 . . ?
N2 C10 H10A 108.9 . . ?
C11 C10 H10B 108.9 . . ?
N2 C10 H10B 108.9 . . ?
H10A C10 H10B 107.7 . . ?
C10 C11 C12 111.3(4) . . ?
C10 C11 H11A 109.4 . . ?
C12 C11 H11A 109.4 . . ?
C10 C11 H11B 109.4 . . ?
C12 C11 H11B 109.4 . . ?
H11A C11 H11B 108.0 . . ?
C11 C12 C13 110.2(4) . . ?
C11 C12 H12A 109.6 . . ?
C13 C12 H12A 109.6 . . ?
C11 C12 H12B 109.6 . . ?
C13 C12 H12B 109.6 . . ?
H12A C12 H12B 108.1 . . ?
C14 C13 C12 112.1(4) . . ?
C14 C13 H13A 109.2 . . ?
C12 C13 H13A 109.2 . . ?
C14 C13 H13B 109.2 . . ?
C12 C13 H13B 109.2 . . ?
H13A C13 H13B 107.9 . . ?
C13 C14 N2 112.7(4) . . ?
C13 C14 H14A 109.0 . . ?
N2 C14 H14A 109.0 . . ?
C13 C14 H14B 109.0 . . ?
N2 C14 H14B 109.0 . . ?
H14A C14 H14B 107.8 . . ?
N1 C15 H15A 109.5 . . ?
N1 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
N1 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
N2 C16 H16A 109.5 . . ?
N2 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
N2 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 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
C5 N1 C1 C2 54.7(7) . . . . ?
C15 N1 C1 C2 171.4(6) . . . . ?
C6 N1 C1 C2 -69.8(7) . . . . ?
N1 C1 C2 C3 -55.8(8) . . . . ?
C1 C2 C3 C4 54.7(6) . . . . ?
C2 C3 C4 C5 -55.5(6) . . . . ?
C15 N1 C5 C4 -171.0(4) . . . . ?
C6 N1 C5 C4 67.2(5) . . . . ?
C1 N1 C5 C4 -55.1(5) . . . . ?
C3 C4 C5 N1 56.9(6) . . . . ?
C5 N1 C6 C7 56.4(6) . . . . ?
C15 N1 C6 C7 -64.5(6) . . . . ?
C1 N1 C6 C7 178.3(5) . . . . ?
N1 C6 C7 C8 157.1(5) . . . . ?
C6 C7 C8 C9 178.9(6) . . . . ?
C7 C8 C9 N2 149.2(6) . . . . ?
C16 N2 C9 C8 -74.5(7) . . . . ?
C14 N2 C9 C8 51.6(7) . . . . ?
C10 N2 C9 C8 164.9(6) . . . . ?
C16 N2 C10 C11 70.9(6) . . . . ?
C14 N2 C10 C11 -54.3(6) . . . . ?
C9 N2 C10 C11 -165.6(5) . . . . ?
N2 C10 C11 C12 56.4(6) . . . . ?
C10 C11 C12 C13 -55.0(6) . . . . ?
C11 C12 C13 C14 54.6(6) . . . . ?
C12 C13 C14 N2 -55.0(7) . . . . ?
C16 N2 C14 C13 -72.2(7) . . . . ?
C10 N2 C14 C13 53.1(7) . . . . ?
C9 N2 C14 C13 159.3(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
_geom_hbond_publ_flag
C1 H1B Br1 0.99 2.95 3.631(5) 127.2 . yes
C4 H4A Br1 0.99 3.04 4.018(5) 171.6 4_565 yes
C5 H5A Br4 0.99 2.90 3.800(5) 152.2 3_666 yes
C5 H5B Br2 0.99 3.03 3.977(5) 161.5 . yes
C7 H7A Br4 0.99 3.06 3.780(5) 130.5 3_666 yes
C7 H7B Br1 0.99 3.10 3.793(6) 127.8 4_565 yes
C8 H8A Br3 0.99 2.76 3.722(8) 164.7 2_646 yes
C10 H10A Br4 0.99 3.06 3.926(6) 146.3 4_565 yes
C10 H10B Br3 0.99 2.90 3.815(5) 154.0 3_666 yes
C13 H13B Br1 0.99 3.09 3.988(6) 151.1 4_665 yes
C14 H14A Br1 0.99 3.03 3.715(5) 127.2 2_646 yes
C14 H14B Br4 0.99 2.87 3.779(7) 152.9 4_565 yes
C15 H15A Br2 0.98 3.05 3.767(6) 130.6 3_666 yes
C16 H16A Br1 0.98 3.08 4.057(7) 174.0 4_665 yes
C16 H16B Br3 0.98 3.09 4.038(6) 162.5 2_646 yes
C16 H16C Br3 0.98 2.92 3.830(5) 154.7 3_666 yes

_refine_diff_density_max         2.050
_refine_diff_density_min         -0.778
_refine_diff_density_rms         0.128

####################################################################### 
# 
# 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_x_CCDC3
_database_code_depnum_ccdc_archive 'CCDC 2475507'
loop_
_audit_author_name
_audit_author_address
'Xiaoying Huang'
;Fujian Institute of Research on the Structure of Matter 
China
;
_audit_update_record             
;
2025-07-24 deposited with the CCDC.	2026-01-13 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         'C22 H48 Br4 Mn N2'
_chemical_formula_sum            'C22 H48 Br4 Mn N2'
_chemical_formula_weight         715.20

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'
Mn Mn 0.3368 0.7283 '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           9
_space_group_name_H-M_alt        'C c'
_space_group_name_Hall           'C -2yc'

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

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

_cell_length_a                   14.8872(7)
_cell_length_b                   14.0460(5)
_cell_length_c                   15.5723(8)
_cell_angle_alpha                90
_cell_angle_beta                 114.371(6)
_cell_angle_gamma                90
_cell_volume                     2966.1(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    6751
_cell_measurement_theta_min      2.0875
_cell_measurement_theta_max      30.5190

_exptl_crystal_description       block
_exptl_crystal_colour            green
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.602
_exptl_crystal_F_000             1436
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.150
_exptl_absorpt_coefficient_mu    5.845
_shelx_estimated_absorpt_T_min   0.388
_shelx_estimated_absorpt_T_max   0.474
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.50057
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   ?
_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  'XtaLAB Synergy R, HyPix'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean 10.0000
_diffrn_reflns_number            13536
_diffrn_reflns_av_unetI/netI     0.0433
_diffrn_reflns_av_R_equivalents  0.0316
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.087
_diffrn_reflns_theta_max         30.519
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.801
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.801
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.621
_diffrn_reflns_point_group_measured_fraction_full 0.825
_reflns_number_total             5628
_reflns_number_gt                5207
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.550
_reflns_Friedel_fraction_max     0.441
_reflns_Friedel_fraction_full    0.650

_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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0323P)²+5.5157P] 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_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.008(12)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         5628
_refine_ls_number_parameters     267
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0368
_refine_ls_R_factor_gt           0.0316
_refine_ls_wR_factor_ref         0.0688
_refine_ls_wR_factor_gt          0.0674
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_restrained_S_all      1.031
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Br1 Br 0.59501(4) 0.08545(4) 0.74753(4) 0.01925(13) Uani 1 1 d . . . . .
Br2 Br 0.30199(4) 0.03922(4) 0.57050(4) 0.01938(13) Uani 1 1 d . . . . .
Br3 Br 0.39147(4) 0.20318(4) 0.81603(4) 0.01966(14) Uani 1 1 d . . . . .
Br4 Br 0.41588(4) 0.30404(4) 0.58391(4) 0.01970(13) Uani 1 1 d . . . . .
Mn1 Mn 0.42596(6) 0.15591(6) 0.67751(6) 0.01470(18) Uani 1 1 d . . . . .
N1 N 0.1294(3) 0.3600(3) 0.5804(3) 0.0155(10) Uani 1 1 d . . . . .
C1 C 0.1306(5) 0.2576(4) 0.5469(5) 0.0227(14) Uani 1 1 d . . . . .
H1A H 0.198509 0.241056 0.555715 0.027 Uiso 1 1 calc R U . . .
H1B H 0.087577 0.253429 0.478697 0.027 Uiso 1 1 calc R U . . .
C2 C 0.0953(5) 0.1854(5) 0.6005(5) 0.0266(14) Uani 1 1 d . . . . .
H2A H 0.093564 0.120997 0.573962 0.032 Uiso 1 1 calc R U . . .
H2B H 0.142406 0.184149 0.667596 0.032 Uiso 1 1 calc R U . . .
C3 C -0.0072(5) 0.2110(4) 0.5934(5) 0.0265(14) Uani 1 1 d . . . . .
H3A H -0.025857 0.167032 0.632947 0.032 Uiso 1 1 calc R U . . .
H3B H -0.056107 0.204059 0.527259 0.032 Uiso 1 1 calc R U . . .
C4 C -0.0084(5) 0.3141(4) 0.6263(5) 0.0242(14) Uani 1 1 d . . . . .
H4A H -0.076231 0.331126 0.617186 0.029 Uiso 1 1 calc R U . . .
H4B H 0.034748 0.318939 0.694400 0.029 Uiso 1 1 calc R U . . .
C5 C 0.0266(4) 0.3829(4) 0.5725(4) 0.0178(12) Uani 1 1 d . . . . .
H5A H 0.026386 0.448047 0.596760 0.021 Uiso 1 1 calc R U . . .
H5B H -0.020127 0.381872 0.505256 0.021 Uiso 1 1 calc R U . . .
C6 C 0.1555(5) 0.4239(4) 0.5155(4) 0.0200(13) Uani 1 1 d . . . . .
H6A H 0.102588 0.419127 0.451083 0.024 Uiso 1 1 calc R U . . .
H6B H 0.217114 0.400159 0.513276 0.024 Uiso 1 1 calc R U . . .
C7 C 0.1694(5) 0.5280(4) 0.5446(5) 0.0233(14) Uani 1 1 d . . . . .
H7A H 0.224498 0.533616 0.607732 0.028 Uiso 1 1 calc R U . . .
H7B H 0.108887 0.551561 0.549268 0.028 Uiso 1 1 calc R U . . .
C8 C 0.1913(5) 0.5904(5) 0.4745(5) 0.0234(13) Uani 1 1 d . . . . .
H8A H 0.252549 0.567798 0.470661 0.028 Uiso 1 1 calc R U . . .
H8B H 0.136751 0.584255 0.411124 0.028 Uiso 1 1 calc R U . . .
C9 C 0.2032(5) 0.6940(4) 0.5042(5) 0.0232(13) Uani 1 1 d . . . . .
H9A H 0.262550 0.700498 0.564157 0.028 Uiso 1 1 calc R U . . .
H9B H 0.145449 0.713520 0.516147 0.028 Uiso 1 1 calc R U . . .
C10 C 0.2127(5) 0.7611(5) 0.4314(5) 0.0308(16) Uani 1 1 d . . . . .
H10A H 0.225694 0.825832 0.457046 0.046 Uiso 1 1 calc R U . . .
H10B H 0.151313 0.760395 0.374019 0.046 Uiso 1 1 calc R U . . .
H10C H 0.267373 0.740109 0.416343 0.046 Uiso 1 1 calc R U . . .
C11 C 0.2052(4) 0.3714(5) 0.6800(4) 0.0209(13) Uani 1 1 d . . . . .
H11A H 0.198138 0.434232 0.703805 0.031 Uiso 1 1 calc R U . . .
H11B H 0.271416 0.365323 0.681468 0.031 Uiso 1 1 calc R U . . .
H11C H 0.195517 0.321897 0.719780 0.031 Uiso 1 1 calc R U . . .
N2 N 0.7202(3) 0.6199(4) 0.2866(3) 0.0167(10) Uani 1 1 d . . . . .
C12 C 0.7656(5) 0.7096(4) 0.3422(5) 0.0235(14) Uani 1 1 d . . . . .
H12A H 0.779798 0.698725 0.409406 0.028 Uiso 1 1 calc R U . . .
H12B H 0.717059 0.762108 0.319128 0.028 Uiso 1 1 calc R U . . .
C13 C 0.8602(5) 0.7398(5) 0.3346(5) 0.0268(14) Uani 1 1 d . . . . .
H13A H 0.845953 0.755263 0.268199 0.032 Uiso 1 1 calc R U . . .
H13B H 0.887114 0.797488 0.373149 0.032 Uiso 1 1 calc R U . . .
C14 C 0.9353(5) 0.6601(5) 0.3686(5) 0.0275(15) Uani 1 1 d . . . . .
H14A H 0.954822 0.649569 0.436838 0.033 Uiso 1 1 calc R U . . .
H14B H 0.994889 0.678424 0.359382 0.033 Uiso 1 1 calc R U . . .
C15 C 0.8925(4) 0.5681(4) 0.3147(5) 0.0228(13) Uani 1 1 d . . . . .
H15A H 0.881611 0.576427 0.247949 0.027 Uiso 1 1 calc R U . . .
H15B H 0.940852 0.515999 0.341526 0.027 Uiso 1 1 calc R U . . .
C16 C 0.7959(4) 0.5402(4) 0.3188(4) 0.0185(12) Uani 1 1 d . . . . .
H16A H 0.808642 0.522373 0.384358 0.022 Uiso 1 1 calc R U . . .
H16B H 0.768619 0.483668 0.278423 0.022 Uiso 1 1 calc R U . . .
C17 C 0.6333(4) 0.5976(4) 0.3092(4) 0.0173(12) Uani 1 1 d . . . . .
H17A H 0.587477 0.652410 0.289073 0.021 Uiso 1 1 calc R U . . .
H17B H 0.657389 0.592152 0.378497 0.021 Uiso 1 1 calc R U . . .
C18 C 0.5748(5) 0.5078(4) 0.2650(5) 0.0220(13) Uani 1 1 d . . . . .
H18A H 0.615751 0.450794 0.292573 0.026 Uiso 1 1 calc R U . . .
H18B H 0.556569 0.507734 0.196297 0.026 Uiso 1 1 calc R U . . .
C19 C 0.4817(5) 0.5045(5) 0.2835(5) 0.0252(14) Uani 1 1 d . . . . .
H19A H 0.445742 0.565238 0.261885 0.030 Uiso 1 1 calc R U . . .
H19B H 0.438711 0.452941 0.244648 0.030 Uiso 1 1 calc R U . . .
C20 C 0.4983(5) 0.4883(5) 0.3859(5) 0.0289(15) Uani 1 1 d . . . . .
H20A H 0.521268 0.422197 0.404196 0.035 Uiso 1 1 calc R U . . .
H20B H 0.550778 0.531831 0.426981 0.035 Uiso 1 1 calc R U . . .
C21 C 0.4055(5) 0.5051(5) 0.4016(5) 0.0311(16) Uani 1 1 d . . . . .
H21A H 0.417681 0.487756 0.466445 0.047 Uiso 1 1 calc R U . . .
H21B H 0.351800 0.465873 0.357508 0.047 Uiso 1 1 calc R U . . .
H21C H 0.386994 0.572432 0.390985 0.047 Uiso 1 1 calc R U . . .
C22 C 0.6866(5) 0.6390(5) 0.1833(4) 0.0265(14) Uani 1 1 d . . . . .
H22A H 0.635849 0.688683 0.163847 0.040 Uiso 1 1 calc R U . . .
H22B H 0.659289 0.580616 0.147731 0.040 Uiso 1 1 calc R U . . .
H22C H 0.742808 0.660381 0.170909 0.040 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Br1 Mn1 2.4975(10) . ?
Br2 Mn1 2.5161(10) . ?
Br3 Mn1 2.5043(10) . ?
Br4 Mn1 2.5091(10) . ?
N1 C11 1.504(7) . ?
N1 C6 1.516(8) . ?
N1 C5 1.520(7) . ?
N1 C1 1.532(8) . ?
C1 C2 1.538(9) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 C3 1.527(9) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 C4 1.537(9) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 C5 1.505(9) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 C7 1.519(9) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 C8 1.536(9) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 C9 1.515(9) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 C10 1.526(9) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
N2 C22 1.499(8) . ?
N2 C17 1.507(7) . ?
N2 C16 1.519(8) . ?
N2 C12 1.521(8) . ?
C12 C13 1.522(9) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 C14 1.514(10) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 C15 1.530(9) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 C16 1.518(8) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 C18 1.526(8) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 C19 1.528(8) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 C20 1.526(10) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 C21 1.518(9) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?

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
Br1 Mn1 Br3 104.88(4) . . ?
Br1 Mn1 Br4 112.97(4) . . ?
Br3 Mn1 Br4 107.23(4) . . ?
Br1 Mn1 Br2 111.26(4) . . ?
Br3 Mn1 Br2 112.84(4) . . ?
Br4 Mn1 Br2 107.68(4) . . ?
C11 N1 C6 109.6(5) . . ?
C11 N1 C5 111.2(4) . . ?
C6 N1 C5 110.4(4) . . ?
C11 N1 C1 110.0(4) . . ?
C6 N1 C1 106.7(5) . . ?
C5 N1 C1 108.9(4) . . ?
N1 C1 C2 112.4(5) . . ?
N1 C1 H1A 109.1 . . ?
C2 C1 H1A 109.1 . . ?
N1 C1 H1B 109.1 . . ?
C2 C1 H1B 109.1 . . ?
H1A C1 H1B 107.9 . . ?
C3 C2 C1 111.1(5) . . ?
C3 C2 H2A 109.4 . . ?
C1 C2 H2A 109.4 . . ?
C3 C2 H2B 109.4 . . ?
C1 C2 H2B 109.4 . . ?
H2A C2 H2B 108.0 . . ?
C2 C3 C4 110.2(5) . . ?
C2 C3 H3A 109.6 . . ?
C4 C3 H3A 109.6 . . ?
C2 C3 H3B 109.6 . . ?
C4 C3 H3B 109.6 . . ?
H3A C3 H3B 108.1 . . ?
C5 C4 C3 111.4(5) . . ?
C5 C4 H4A 109.3 . . ?
C3 C4 H4A 109.3 . . ?
C5 C4 H4B 109.3 . . ?
C3 C4 H4B 109.3 . . ?
H4A C4 H4B 108.0 . . ?
C4 C5 N1 112.8(5) . . ?
C4 C5 H5A 109.0 . . ?
N1 C5 H5A 109.0 . . ?
C4 C5 H5B 109.0 . . ?
N1 C5 H5B 109.0 . . ?
H5A C5 H5B 107.8 . . ?
N1 C6 C7 114.3(5) . . ?
N1 C6 H6A 108.7 . . ?
C7 C6 H6A 108.7 . . ?
N1 C6 H6B 108.7 . . ?
C7 C6 H6B 108.7 . . ?
H6A C6 H6B 107.6 . . ?
C6 C7 C8 112.3(5) . . ?
C6 C7 H7A 109.1 . . ?
C8 C7 H7A 109.1 . . ?
C6 C7 H7B 109.1 . . ?
C8 C7 H7B 109.1 . . ?
H7A C7 H7B 107.9 . . ?
C9 C8 C7 111.3(5) . . ?
C9 C8 H8A 109.4 . . ?
C7 C8 H8A 109.4 . . ?
C9 C8 H8B 109.4 . . ?
C7 C8 H8B 109.4 . . ?
H8A C8 H8B 108.0 . . ?
C8 C9 C10 113.7(6) . . ?
C8 C9 H9A 108.8 . . ?
C10 C9 H9A 108.8 . . ?
C8 C9 H9B 108.8 . . ?
C10 C9 H9B 108.8 . . ?
H9A C9 H9B 107.7 . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
N1 C11 H11A 109.5 . . ?
N1 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
N1 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C22 N2 C17 110.5(5) . . ?
C22 N2 C16 111.1(5) . . ?
C17 N2 C16 111.2(4) . . ?
C22 N2 C12 109.6(5) . . ?
C17 N2 C12 105.2(4) . . ?
C16 N2 C12 109.1(4) . . ?
N2 C12 C13 113.2(5) . . ?
N2 C12 H12A 108.9 . . ?
C13 C12 H12A 108.9 . . ?
N2 C12 H12B 108.9 . . ?
C13 C12 H12B 108.9 . . ?
H12A C12 H12B 107.7 . . ?
C14 C13 C12 109.9(6) . . ?
C14 C13 H13A 109.7 . . ?
C12 C13 H13A 109.7 . . ?
C14 C13 H13B 109.7 . . ?
C12 C13 H13B 109.7 . . ?
H13A C13 H13B 108.2 . . ?
C13 C14 C15 110.6(5) . . ?
C13 C14 H14A 109.5 . . ?
C15 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
C15 C14 H14B 109.5 . . ?
H14A C14 H14B 108.1 . . ?
C16 C15 C14 112.4(5) . . ?
C16 C15 H15A 109.1 . . ?
C14 C15 H15A 109.1 . . ?
C16 C15 H15B 109.1 . . ?
C14 C15 H15B 109.1 . . ?
H15A C15 H15B 107.9 . . ?
C15 C16 N2 112.5(5) . . ?
C15 C16 H16A 109.1 . . ?
N2 C16 H16A 109.1 . . ?
C15 C16 H16B 109.1 . . ?
N2 C16 H16B 109.1 . . ?
H16A C16 H16B 107.8 . . ?
N2 C17 C18 116.9(5) . . ?
N2 C17 H17A 108.1 . . ?
C18 C17 H17A 108.1 . . ?
N2 C17 H17B 108.1 . . ?
C18 C17 H17B 108.1 . . ?
H17A C17 H17B 107.3 . . ?
C17 C18 C19 109.5(5) . . ?
C17 C18 H18A 109.8 . . ?
C19 C18 H18A 109.8 . . ?
C17 C18 H18B 109.8 . . ?
C19 C18 H18B 109.8 . . ?
H18A C18 H18B 108.2 . . ?
C20 C19 C18 115.6(5) . . ?
C20 C19 H19A 108.4 . . ?
C18 C19 H19A 108.4 . . ?
C20 C19 H19B 108.4 . . ?
C18 C19 H19B 108.4 . . ?
H19A C19 H19B 107.4 . . ?
C21 C20 C19 112.3(6) . . ?
C21 C20 H20A 109.1 . . ?
C19 C20 H20A 109.1 . . ?
C21 C20 H20B 109.1 . . ?
C19 C20 H20B 109.1 . . ?
H20A C20 H20B 107.9 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
N2 C22 H22A 109.5 . . ?
N2 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
N2 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 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
C11 N1 C1 C2 66.9(6) . . . . ?
C6 N1 C1 C2 -174.3(5) . . . . ?
C5 N1 C1 C2 -55.2(6) . . . . ?
N1 C1 C2 C3 55.8(7) . . . . ?
C1 C2 C3 C4 -54.2(8) . . . . ?
C2 C3 C4 C5 55.2(8) . . . . ?
C3 C4 C5 N1 -57.3(7) . . . . ?
C11 N1 C5 C4 -65.1(6) . . . . ?
C6 N1 C5 C4 173.0(5) . . . . ?
C1 N1 C5 C4 56.3(6) . . . . ?
C11 N1 C6 C7 -54.4(6) . . . . ?
C5 N1 C6 C7 68.4(6) . . . . ?
C1 N1 C6 C7 -173.4(5) . . . . ?
N1 C6 C7 C8 -177.6(5) . . . . ?
C6 C7 C8 C9 179.1(5) . . . . ?
C7 C8 C9 C10 -173.0(5) . . . . ?
C22 N2 C12 C13 -65.7(7) . . . . ?
C17 N2 C12 C13 175.6(5) . . . . ?
C16 N2 C12 C13 56.2(7) . . . . ?
N2 C12 C13 C14 -58.1(7) . . . . ?
C12 C13 C14 C15 55.3(8) . . . . ?
C13 C14 C15 C16 -54.3(8) . . . . ?
C14 C15 C16 N2 53.9(7) . . . . ?
C22 N2 C16 C15 67.6(7) . . . . ?
C17 N2 C16 C15 -168.9(5) . . . . ?
C12 N2 C16 C15 -53.3(6) . . . . ?
C22 N2 C17 C18 63.9(7) . . . . ?
C16 N2 C17 C18 -60.0(7) . . . . ?
C12 N2 C17 C18 -178.0(5) . . . . ?
N2 C17 C18 C19 -171.7(5) . . . . ?
C17 C18 C19 C20 -68.7(7) . . . . ?
C18 C19 C20 C21 168.8(6) . . . . ?

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
C1 H1B Br3 0.99 3.03 3.917(6) 149.0 4_454 yes
C5 H5A Br1 0.99 2.88 3.777(6) 150.9 3_455 yes
C5 H5B Br3 0.99 2.94 3.851(6) 153.5 4_454 yes
C6 H6A Br1 0.99 3.13 3.892(6) 135.3 4_454 yes
C6 H6B Br4 0.99 3.02 3.948(6) 157.1 . yes
C11 H11A Br1 0.98 2.86 3.777(6) 155.6 3_455 yes
C11 H11B Br3 0.98 3.11 3.593(6) 111.8 . yes
C12 H12A Br4 0.99 3.02 3.739(7) 130.3 3 yes
C12 H12B Br1 0.99 2.73 3.717(6) 174.2 2_564 yes
C13 H13B Br4 0.99 3.13 3.731(7) 120.4 3 yes
C15 H15A Br2 0.99 3.00 3.784(7) 137.3 4_554 yes
C16 H16A Br2 0.99 2.95 3.883(6) 157.3 3 yes
C16 H16B Br3 0.99 3.11 3.710(6) 120.1 4_554 yes
C17 H17B Br2 0.99 2.97 3.887(6) 154.6 3 yes
C22 H22A Br4 0.98 2.99 3.759(7) 136.6 2_564 yes

_refine_diff_density_max         0.795
_refine_diff_density_min         -0.565
_refine_diff_density_rms         0.105

