# Supplementary Information (SI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 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_1
_database_code_depnum_ccdc_archive 'CCDC 2484834'
loop_
_audit_author_name
_audit_author_address
'Jia Liu'
;South China University of Technology
China
;
_audit_update_record             
;
2025-09-03 deposited with the CCDC.	2025-10-30 downloaded from the CCDC.
;
_audit_creation_date             2025-04-02
_audit_creation_method           
;
Olex2 1.5
(compiled 2025.03.04 svn.red2d20d0 for OlexSys, GUI svn.r7188)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(Br4 Mn), Br6 Mn, 4(C6 H10 N2)'
_chemical_formula_sum            'C24 H40 Br14 Mn3 N8'
_chemical_formula_weight         1724.20
_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'
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'
N N 0.0061 0.0033 '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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        P-1
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   7.8579(3)
_cell_length_b                   12.6848(5)
_cell_length_c                   13.3626(5)
_cell_angle_alpha                65.0160(10)
_cell_angle_beta                 80.6600(10)
_cell_angle_gamma                75.1310(10)
_cell_volume                     1164.66(8)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    9907
_cell_measurement_temperature    99.99
_cell_measurement_theta_max      26.43
_cell_measurement_theta_min      2.93
_shelx_estimated_absorpt_T_max   0.308
_shelx_estimated_absorpt_T_min   0.249
_exptl_absorpt_coefficient_mu    12.838
_exptl_absorpt_correction_T_max  0.0628
_exptl_absorpt_correction_T_min  0.0117
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1567 before and 0.0969 after correction.
The Ratio of minimum to maximum transmission is 0.1863.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.458
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             805
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0829
_diffrn_reflns_av_unetI/netI     0.0714
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            19126
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.453
_diffrn_reflns_theta_min         2.687
_diffrn_ambient_temperature      99.99
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_type              'Incoatec I\ms'
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4128
_reflns_number_total             4789
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2018)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         1.148
_refine_diff_density_min         -1.459
_refine_diff_density_rms         0.260
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     225
_refine_ls_number_reflns         4789
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.0490
_refine_ls_R_factor_gt           0.0405
_refine_ls_restrained_S_all      1.017
_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)+(0.0442P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0949
_refine_ls_wR_factor_ref         0.1002
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups, All N(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C8) \\sim Ueq, Uanis(C3) \\sim Ueq: with sigma of 0.005 and sigma for
terminal atoms of 0.01
3.a Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C7(H7A,H7B)
3.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C6(H6), N2(H2), C9(H9), C10(H10), C11(H11), C12(H12),
 N4(H4A)
3.c Idealised Me refined as rotating group:
 N1(H1C,H1D,H1E), N3(H3A,H3B,H3C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_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 0.81824(7) 0.74509(4) 0.23454(4) 0.01958(14) Uani 1 1 d . . . . .
Br2 Br 1.19637(7) 0.65301(5) 0.02621(4) 0.01593(13) Uani 1 1 d . . . . .
Br3 Br 0.67522(7) 0.67658(4) -0.00914(4) 0.01556(13) Uani 1 1 d . . . . .
Br4 Br 0.89362(7) 0.41008(4) 0.26250(4) 0.01621(13) Uani 1 1 d . . . . .
Mn1 Mn 0.90371(10) 0.61879(7) 0.12549(7) 0.01407(18) Uani 1 1 d . . . . .
Br5 Br 0.67316(6) 0.13620(4) 0.53329(4) 0.01311(13) Uani 1 1 d . . . . .
Br6 Br 0.19729(6) 0.16091(4) 0.49017(4) 0.01309(13) Uani 1 1 d . . . . .
Br7 Br 0.40781(6) -0.10673(4) 0.73008(4) 0.01318(13) Uani 1 1 d . . . . .
Mn2 Mn 0.500000 0.000000 0.500000 0.0127(2) Uani 1 2 d S . P . .
C1 C 0.4022(8) 0.3788(5) 0.2735(5) 0.0218(12) Uani 1 1 d . . . . .
H1A H 0.461515 0.299135 0.324144 0.026 Uiso 1 1 calc R U . . .
H1B H 0.288915 0.371397 0.256509 0.026 Uiso 1 1 calc R U . . .
C2 C 0.3647(7) 0.4625(4) 0.3316(4) 0.0162(11) Uani 1 1 d . . . . .
C3 C 0.4064(7) 0.5717(4) 0.2935(4) 0.0163(11) Uani 1 1 d . U . . .
H3 H 0.467860 0.601838 0.223389 0.020 Uiso 1 1 calc R U . . .
C4 C 0.3593(8) 0.6385(5) 0.3568(5) 0.0212(12) Uani 1 1 d . . . . .
H4 H 0.389007 0.714180 0.330036 0.025 Uiso 1 1 calc R U . . .
C5 C 0.2690(8) 0.5955(5) 0.4592(5) 0.0232(13) Uani 1 1 d . . . . .
H5 H 0.234061 0.641154 0.502829 0.028 Uiso 1 1 calc R U . . .
C6 C 0.2318(8) 0.4845(5) 0.4953(5) 0.0226(12) Uani 1 1 d . . . . .
H6 H 0.170626 0.452232 0.565147 0.027 Uiso 1 1 calc R U . . .
N1 N 0.5134(6) 0.4177(4) 0.1703(4) 0.0176(10) Uani 1 1 d . . . . .
H1C H 0.452077 0.484488 0.118927 0.021 Uiso 1 1 calc R U . . .
H1D H 0.545013 0.359003 0.144576 0.021 Uiso 1 1 calc R U . . .
H1E H 0.612018 0.433657 0.183609 0.021 Uiso 1 1 calc R U . . .
N2 N 0.2813(6) 0.4217(4) 0.4324(4) 0.0176(10) Uani 1 1 d . . . . .
H2 H 0.258238 0.350162 0.458226 0.021 Uiso 1 1 calc R U . . .
C7 C 0.9205(8) -0.1381(5) 0.7653(4) 0.0187(12) Uani 1 1 d . . . . .
H7A H 1.005115 -0.204499 0.815374 0.022 Uiso 1 1 calc R U . . .
H7B H 0.825028 -0.171046 0.756606 0.022 Uiso 1 1 calc R U . . .
C8 C 0.8436(7) -0.0477(4) 0.8150(4) 0.0122(10) Uani 1 1 d . U . . .
C9 C 0.9430(7) 0.0038(4) 0.8504(4) 0.0174(11) Uani 1 1 d . . . . .
H9 H 1.068120 -0.016470 0.843762 0.021 Uiso 1 1 calc R U . . .
C10 C 0.8591(8) 0.0853(5) 0.8955(5) 0.0230(12) Uani 1 1 d . . . . .
H10 H 0.927361 0.122356 0.918091 0.028 Uiso 1 1 calc R U . . .
C11 C 0.6783(8) 0.1131(5) 0.9080(5) 0.0211(12) Uani 1 1 d . . . . .
H11 H 0.620370 0.167126 0.941078 0.025 Uiso 1 1 calc R U . . .
C12 C 0.5830(7) 0.0601(5) 0.8709(5) 0.0203(12) Uani 1 1 d . . . . .
H12 H 0.457773 0.078871 0.877147 0.024 Uiso 1 1 calc R U . . .
N3 N 1.0119(6) -0.0820(4) 0.6558(3) 0.0153(9) Uani 1 1 d . . . . .
H3A H 0.937324 -0.016062 0.612466 0.018 Uiso 1 1 calc R U . . .
H3B H 1.045598 -0.134571 0.622890 0.018 Uiso 1 1 calc R U . . .
H3C H 1.108729 -0.060988 0.665087 0.018 Uiso 1 1 calc R U . . .
N4 N 0.6668(6) -0.0175(4) 0.8264(4) 0.0153(9) Uani 1 1 d . . . . .
H4A H 0.603445 -0.050202 0.803568 0.018 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 2.4986(9) . ?
Br2 Mn1 2.5046(9) . ?
Br3 Mn1 2.5012(9) . ?
Br4 Mn1 2.5166(9) . ?
Br5 Mn2 2.6620(5) . ?
Br6 Mn2 2.6878(5) . ?
Br7 Mn2 2.8415(5) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C1 C2 1.509(7) . ?
C1 N1 1.471(7) . ?
C2 C3 1.367(7) . ?
C2 N2 1.345(7) . ?
C3 H3 0.9500 . ?
C3 C4 1.382(7) . ?
C4 H4 0.9500 . ?
C4 C5 1.388(8) . ?
C5 H5 0.9500 . ?
C5 C6 1.376(7) . ?
C6 H6 0.9500 . ?
C6 N2 1.339(7) . ?
N1 H1C 0.9100 . ?
N1 H1D 0.9100 . ?
N1 H1E 0.9100 . ?
N2 H2 0.8800 . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C7 C8 1.510(6) . ?
C7 N3 1.484(7) . ?
C8 C9 1.379(7) . ?
C8 N4 1.345(6) . ?
C9 H9 0.9500 . ?
C9 C10 1.383(7) . ?
C10 H10 0.9500 . ?
C10 C11 1.373(8) . ?
C11 H11 0.9500 . ?
C11 C12 1.385(8) . ?
C12 H12 0.9500 . ?
C12 N4 1.339(7) . ?
N3 H3A 0.9100 . ?
N3 H3B 0.9100 . ?
N3 H3C 0.9100 . ?
N4 H4A 0.8800 . ?

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 Br2 107.23(3) . . ?
Br1 Mn1 Br3 109.64(3) . . ?
Br1 Mn1 Br4 105.74(3) . . ?
Br2 Mn1 Br4 116.50(3) . . ?
Br3 Mn1 Br2 110.72(3) . . ?
Br3 Mn1 Br4 106.79(3) . . ?
Br5 Mn2 Br5 180.000(15) 2_656 . ?
Br5 Mn2 Br6 89.811(15) 2_656 . ?
Br5 Mn2 Br6 89.812(15) . 2_656 ?
Br5 Mn2 Br6 90.188(15) 2_656 2_656 ?
Br5 Mn2 Br6 90.189(15) . . ?
Br5 Mn2 Br7 88.974(15) 2_656 . ?
Br5 Mn2 Br7 88.974(15) . 2_656 ?
Br5 Mn2 Br7 91.026(15) 2_656 2_656 ?
Br5 Mn2 Br7 91.026(14) . . ?
Br6 Mn2 Br6 180.0 . 2_656 ?
Br6 Mn2 Br7 85.818(15) . . ?
Br6 Mn2 Br7 85.820(15) 2_656 2_656 ?
Br6 Mn2 Br7 94.181(15) . 2_656 ?
Br6 Mn2 Br7 94.181(15) 2_656 . ?
Br7 Mn2 Br7 180.0 . 2_656 ?
H1A C1 H1B 107.7 . . ?
C2 C1 H1A 108.9 . . ?
C2 C1 H1B 108.9 . . ?
N1 C1 H1A 108.9 . . ?
N1 C1 H1B 108.9 . . ?
N1 C1 C2 113.5(4) . . ?
C3 C2 C1 127.4(5) . . ?
N2 C2 C1 114.3(4) . . ?
N2 C2 C3 118.2(5) . . ?
C2 C3 H3 119.9 . . ?
C2 C3 C4 120.1(5) . . ?
C4 C3 H3 119.9 . . ?
C3 C4 H4 119.8 . . ?
C3 C4 C5 120.4(5) . . ?
C5 C4 H4 119.8 . . ?
C4 C5 H5 121.2 . . ?
C6 C5 C4 117.7(5) . . ?
C6 C5 H5 121.2 . . ?
C5 C6 H6 119.8 . . ?
N2 C6 C5 120.3(5) . . ?
N2 C6 H6 119.8 . . ?
C1 N1 H1C 109.5 . . ?
C1 N1 H1D 109.5 . . ?
C1 N1 H1E 109.5 . . ?
H1C N1 H1D 109.5 . . ?
H1C N1 H1E 109.5 . . ?
H1D N1 H1E 109.5 . . ?
C2 N2 H2 118.4 . . ?
C6 N2 C2 123.2(4) . . ?
C6 N2 H2 118.4 . . ?
H7A C7 H7B 108.1 . . ?
C8 C7 H7A 109.6 . . ?
C8 C7 H7B 109.6 . . ?
N3 C7 H7A 109.6 . . ?
N3 C7 H7B 109.6 . . ?
N3 C7 C8 110.2(4) . . ?
C9 C8 C7 124.2(5) . . ?
N4 C8 C7 117.2(4) . . ?
N4 C8 C9 118.6(4) . . ?
C8 C9 H9 120.2 . . ?
C8 C9 C10 119.5(5) . . ?
C10 C9 H9 120.2 . . ?
C9 C10 H10 119.6 . . ?
C11 C10 C9 120.8(5) . . ?
C11 C10 H10 119.6 . . ?
C10 C11 H11 121.0 . . ?
C10 C11 C12 118.0(5) . . ?
C12 C11 H11 121.0 . . ?
C11 C12 H12 119.9 . . ?
N4 C12 C11 120.3(5) . . ?
N4 C12 H12 119.9 . . ?
C7 N3 H3A 109.5 . . ?
C7 N3 H3B 109.5 . . ?
C7 N3 H3C 109.5 . . ?
H3A N3 H3B 109.5 . . ?
H3A N3 H3C 109.5 . . ?
H3B N3 H3C 109.5 . . ?
C8 N4 H4A 118.6 . . ?
C12 N4 C8 122.8(4) . . ?
C12 N4 H4A 118.6 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C1 C2 C3 C4 178.8(6) . . . . ?
C1 C2 N2 C6 -177.8(5) . . . . ?
C2 C3 C4 C5 -0.2(9) . . . . ?
C3 C2 N2 C6 2.5(8) . . . . ?
C3 C4 C5 C6 1.2(9) . . . . ?
C4 C5 C6 N2 -0.3(9) . . . . ?
C5 C6 N2 C2 -1.5(9) . . . . ?
N1 C1 C2 C3 7.2(8) . . . . ?
N1 C1 C2 N2 -172.4(5) . . . . ?
N2 C2 C3 C4 -1.5(8) . . . . ?
C7 C8 C9 C10 -179.6(5) . . . . ?
C7 C8 N4 C12 178.9(5) . . . . ?
C8 C9 C10 C11 1.6(9) . . . . ?
C9 C8 N4 C12 -0.3(8) . . . . ?
C9 C10 C11 C12 -2.0(9) . . . . ?
C10 C11 C12 N4 1.3(8) . . . . ?
C11 C12 N4 C8 -0.1(8) . . . . ?
N3 C7 C8 C9 -67.6(7) . . . . ?
N3 C7 C8 N4 113.3(5) . . . . ?
N4 C8 C9 C10 -0.5(8) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_2
_database_code_depnum_ccdc_archive 'CCDC 2484835'
loop_
_audit_author_name
_audit_author_address
'Liu Jia'
;South China University of Technology
China
;
_audit_update_record             
;
2025-09-03 deposited with the CCDC.	2025-10-30 downloaded from the CCDC.
;
_audit_creation_date             2025-04-02
_audit_creation_method           
;
Olex2 1.5
(compiled 2025.03.04 svn.red2d20d0 for OlexSys, GUI svn.r7188)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'Br13 Mn3, 4(C6 H10 N2), 2(Br)'
_chemical_formula_sum            'C24 H40 Br15 Mn3 N8'
_chemical_formula_weight         1804.11
_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'
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'
N N 0.0061 0.0033 '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           59
_space_group_name_H-M_alt        Pmmn
_space_group_name_Hall           '-P 2ab 2a'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y+1/2, z'
'-x, y+1/2, -z'
'x+1/2, -y, -z'
'-x, -y, -z'
'x-1/2, y-1/2, -z'
'x, -y-1/2, z'
'-x-1/2, y, z'

_cell_length_a                   17.6858(7)
_cell_length_b                   25.5128(10)
_cell_length_c                   5.4613(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2464.22(16)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    7426
_cell_measurement_temperature    99.99
_cell_measurement_theta_max      26.35
_cell_measurement_theta_min      2.66
_shelx_estimated_absorpt_T_max   0.284
_shelx_estimated_absorpt_T_min   0.204
_exptl_absorpt_coefficient_mu    12.947
_exptl_absorpt_correction_T_max  0.0932
_exptl_absorpt_correction_T_min  0.0182
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1626 before and 0.1079 after correction.
The Ratio of minimum to maximum transmission is 0.1953.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.431
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1680
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.13
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0917
_diffrn_reflns_av_unetI/netI     0.0611
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       6
_diffrn_reflns_limit_l_min       -6
_diffrn_reflns_number            20556
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.345
_diffrn_reflns_theta_min         2.658
_diffrn_ambient_temperature      99.99
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_type              'Incoatec I\ms'
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2110
_reflns_number_total             2646
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2018)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.379
_refine_diff_density_min         -1.427
_refine_diff_density_rms         0.236
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     139
_refine_ls_number_reflns         2646
_refine_ls_number_restraints     20
_refine_ls_R_factor_all          0.0599
_refine_ls_R_factor_gt           0.0467
_refine_ls_restrained_S_all      1.059
_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)+(0.0779P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1219
_refine_ls_wR_factor_ref         0.1311
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups, All N(H,H,H) groups
2. Restrained distances
 Mn2-Br8 \\sim Mn2-Br7
 with sigma of 0.02
 Br5-Mn2 \\sim Br6-Mn2
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Br8 \\sim Br7: within 3.5A with sigma of 0.01 and sigma for terminal atoms of
0.02 within 3.5A
Br5 \\sim Br6: within 3.5A with sigma of 0.01 and sigma for terminal atoms of
0.02 within 3.5A
Uanis(Br7) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
4. Others
 Fixed Sof: Br8(0.083333) Br7(0.166667) Br5(0.25) Br6(0.25)
5.a Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B)
5.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C6(H6), N1(H1)
5.c Idealised Me refined as rotating group:
 N2(H2A,H2B,H2C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_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
Br4 Br 0.750000 0.35459(3) 0.63522(14) 0.0226(2) Uani 1 2 d S T P A .
Br1 Br 0.750000 0.56710(3) 0.65733(13) 0.0153(2) Uani 1 2 d S T P . .
Br3 Br 0.60131(3) 0.45521(2) 0.60233(12) 0.0232(2) Uani 1 1 d . . . . .
Br2 Br 0.750000 0.46066(3) 1.12569(14) 0.0245(2) Uani 1 2 d S T P . .
Br8 Br 0.750000 0.250000 1.1545(17) 0.017(4) Uani 0.3333 4 d DS TU P A 1
Br7 Br 0.7240(5) 0.250000 1.1535(9) 0.0106(13) Uani 0.3333 2 d DS TU P A 2
Br5 Br 0.60281(15) 0.250000 0.7128(4) 0.0193(5) Uani 0.5 2 d DS TU P A 1
Br6 Br 0.60444(16) 0.250000 0.6080(4) 0.0230(6) Uani 0.5 2 d DS TU P A 2
Mn1 Mn 0.750000 0.46353(4) 0.6296(2) 0.0138(3) Uani 1 2 d S T P . .
Mn2 Mn 0.750000 0.250000 0.6556(3) 0.0119(4) Uani 1 4 d DS T P . .
C1 C 0.4548(4) 0.6587(3) -0.1775(13) 0.0340(17) Uani 1 1 d . . . . .
H1A H 0.458755 0.696648 -0.141648 0.041 Uiso 1 1 calc R U . . .
H1B H 0.466493 0.653633 -0.353215 0.041 Uiso 1 1 calc R U . . .
C2 C 0.5121(3) 0.6299(2) -0.0277(10) 0.0200(12) Uani 1 1 d . . . . .
C3 C 0.5469(4) 0.6543(2) 0.1699(10) 0.0205(13) Uani 1 1 d . . . . .
H3 H 0.533934 0.689302 0.212227 0.025 Uiso 1 1 calc R U . . .
C4 C 0.6006(4) 0.6272(3) 0.3048(11) 0.0256(14) Uani 1 1 d . . . . .
H4 H 0.624762 0.643476 0.440388 0.031 Uiso 1 1 calc R U . . .
C5 C 0.5875(4) 0.5529(3) 0.0533(11) 0.0254(14) Uani 1 1 d . . . . .
H5 H 0.602468 0.518072 0.015674 0.031 Uiso 1 1 calc R U . . .
C6 C 0.5336(3) 0.5784(2) -0.0871(10) 0.0187(12) Uani 1 1 d . . . . .
H6 H 0.511244 0.561161 -0.223139 0.022 Uiso 1 1 calc R U . . .
N1 N 0.6180(3) 0.5785(2) 0.2431(9) 0.0246(12) Uani 1 1 d . . . . .
H1 H 0.651721 0.561858 0.332503 0.029 Uiso 1 1 calc R U . . .
N2 N 0.3771(3) 0.6415(2) -0.1308(9) 0.0310(14) Uani 1 1 d . . . . .
H2A H 0.344483 0.661803 -0.217730 0.037 Uiso 1 1 calc R U . . .
H2B H 0.366788 0.644472 0.031803 0.037 Uiso 1 1 calc R U . . .
H2C H 0.371900 0.607423 -0.177501 0.037 Uiso 1 1 calc R U . . .
Br9 Br 0.60810(5) 0.750000 -0.32294(16) 0.0260(2) Uani 1 2 d S T P . .


_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
Br4 Mn1 2.7795(13) . ?
Br4 Mn2 2.6708(7) . ?
Br1 Mn1 2.6467(13) . ?
Br3 Mn1 2.6424(6) . ?
Br2 Mn1 2.7101(13) . ?
Br2 Mn1 2.7532(13) 1_556 ?
Br8 Mn2 2.737(9) 1_556 ?
Br8 Mn2 2.725(9) . ?
Br7 Br7 0.918(16) 2_655 ?
Br7 Mn2 2.757(5) . ?
Br7 Mn2 2.781(5) 1_556 ?
Br5 Mn2 2.622(3) . ?
Br6 Mn2 2.587(3) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C1 C2 1.496(8) . ?
C1 N2 1.465(9) . ?
C2 C3 1.389(8) . ?
C2 C6 1.405(8) . ?
C3 H3 0.9500 . ?
C3 C4 1.387(8) . ?
C4 H4 0.9500 . ?
C4 N1 1.324(8) . ?
C5 H5 0.9500 . ?
C5 C6 1.386(8) . ?
C5 N1 1.338(8) . ?
C6 H6 0.9500 . ?
N1 H1 0.8800 . ?
N2 H2A 0.9100 . ?
N2 H2B 0.9100 . ?
N2 H2C 0.9100 . ?

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
Mn2 Br4 Mn1 178.24(5) . . ?
Mn1 Br2 Mn1 176.93(5) . 1_556 ?
Mn2 Br8 Mn2 180.0 . 1_556 ?
Br7 Br7 Mn2 80.42(17) 2_655 . ?
Br7 Br7 Mn2 80.50(17) 2_655 1_556 ?
Mn2 Br7 Mn2 160.9(3) . 1_556 ?
Br1 Mn1 Br4 176.10(5) . . ?
Br1 Mn1 Br2 94.80(4) . 1_554 ?
Br1 Mn1 Br2 88.27(4) . . ?
Br3 Mn1 Br4 85.43(3) . . ?
Br3 Mn1 Br4 85.43(3) 8_755 . ?
Br3 Mn1 Br1 94.79(3) 8_755 . ?
Br3 Mn1 Br1 94.79(3) . . ?
Br3 Mn1 Br3 168.73(5) 8_755 . ?
Br3 Mn1 Br2 93.11(3) 8_755 . ?
Br3 Mn1 Br2 86.64(3) . 1_554 ?
Br3 Mn1 Br2 93.11(3) . . ?
Br3 Mn1 Br2 86.64(3) 8_755 1_554 ?
Br2 Mn1 Br4 87.82(4) . . ?
Br2 Mn1 Br4 89.11(4) 1_554 . ?
Br2 Mn1 Br2 176.93(5) . 1_554 ?
Br4 Mn2 Br4 175.22(7) 2_655 . ?
Br4 Mn2 Br8 87.61(4) 2_655 1_554 ?
Br4 Mn2 Br8 92.39(4) . . ?
Br4 Mn2 Br8 92.39(4) 2_655 . ?
Br4 Mn2 Br8 87.61(4) . 1_554 ?
Br4 Mn2 Br7 92.36(4) . 2_655 ?
Br4 Mn2 Br7 92.36(4) . . ?
Br4 Mn2 Br7 92.36(4) 2_655 2_655 ?
Br4 Mn2 Br7 87.64(4) 2_655 1_554 ?
Br4 Mn2 Br7 92.36(4) 2_655 . ?
Br4 Mn2 Br7 87.64(4) 2_655 2_654 ?
Br4 Mn2 Br7 87.64(4) . 2_654 ?
Br4 Mn2 Br7 87.64(4) . 1_554 ?
Br8 Mn2 Br8 180.0 . 1_554 ?
Br8 Mn2 Br7 9.50(17) 1_554 1_554 ?
Br8 Mn2 Br7 9.58(17) . 2_655 ?
Br8 Mn2 Br7 170.50(17) . 2_654 ?
Br8 Mn2 Br7 170.42(17) 1_554 2_655 ?
Br8 Mn2 Br7 9.50(17) 1_554 2_654 ?
Br8 Mn2 Br7 170.50(17) . 1_554 ?
Br5 Mn2 Br4 90.285(4) . . ?
Br5 Mn2 Br4 90.285(4) . 2_655 ?
Br5 Mn2 Br4 90.285(4) 2_655 . ?
Br5 Mn2 Br4 90.285(4) 2_655 2_655 ?
Br5 Mn2 Br8 83.16(6) 2_655 . ?
Br5 Mn2 Br8 96.84(6) 2_655 1_554 ?
Br5 Mn2 Br8 83.16(6) . . ?
Br5 Mn2 Br8 96.84(6) . 1_554 ?
Br5 Mn2 Br7 87.34(18) . 1_554 ?
Br5 Mn2 Br7 92.74(18) . 2_655 ?
Br5 Mn2 Br7 87.34(18) 2_655 2_654 ?
Br5 Mn2 Br7 106.34(18) . 2_654 ?
Br5 Mn2 Br7 106.34(18) 2_655 1_554 ?
Br5 Mn2 Br7 73.58(18) 2_655 2_655 ?
Br5 Mn2 Br5 166.32(12) . 2_655 ?
Br6 Mn2 Br4 89.760(5) . . ?
Br6 Mn2 Br4 89.760(5) 2_655 . ?
Br6 Mn2 Br7 105.35(18) 2_655 . ?
Br6 Mn2 Br7 86.18(18) . . ?
H1A C1 H1B 107.8 . . ?
C2 C1 H1A 109.0 . . ?
C2 C1 H1B 109.0 . . ?
N2 C1 H1A 109.0 . . ?
N2 C1 H1B 109.0 . . ?
N2 C1 C2 113.1(5) . . ?
C3 C2 C1 120.3(6) . . ?
C3 C2 C6 118.6(5) . . ?
C6 C2 C1 121.1(6) . . ?
C2 C3 H3 120.3 . . ?
C4 C3 C2 119.5(6) . . ?
C4 C3 H3 120.3 . . ?
C3 C4 H4 120.3 . . ?
N1 C4 C3 119.4(6) . . ?
N1 C4 H4 120.3 . . ?
C6 C5 H5 120.8 . . ?
N1 C5 H5 120.8 . . ?
N1 C5 C6 118.5(6) . . ?
C2 C6 H6 120.1 . . ?
C5 C6 C2 119.8(6) . . ?
C5 C6 H6 120.1 . . ?
C4 N1 C5 124.2(5) . . ?
C4 N1 H1 117.9 . . ?
C5 N1 H1 117.9 . . ?
C1 N2 H2A 109.5 . . ?
C1 N2 H2B 109.5 . . ?
C1 N2 H2C 109.5 . . ?
H2A N2 H2B 109.5 . . ?
H2A N2 H2C 109.5 . . ?
H2B N2 H2C 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
C1 C2 C3 C4 -179.2(6) . . . . ?
C1 C2 C6 C5 179.2(6) . . . . ?
C2 C3 C4 N1 0.0(9) . . . . ?
C3 C2 C6 C5 1.1(8) . . . . ?
C3 C4 N1 C5 0.9(10) . . . . ?
C6 C2 C3 C4 -1.0(9) . . . . ?
C6 C5 N1 C4 -0.8(10) . . . . ?
N1 C5 C6 C2 -0.2(9) . . . . ?
N2 C1 C2 C3 -105.8(7) . . . . ?
N2 C1 C2 C6 76.1(8) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.250 0.250 -0.027 88.3 9.2 ?
2 0.750 0.750 -0.676 88.3 10.1 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_1_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 2484836'
loop_
_audit_author_name
_audit_author_address
'Liu Jia'
;South China University of Technology
China
;
_audit_update_record             
;
2025-09-03 deposited with the CCDC.	2025-10-30 downloaded from the CCDC.
;
_audit_creation_date             2025-03-27
_audit_creation_method           
;
Olex2 1.5
(compiled 2025.03.04 svn.red2d20d0 for OlexSys, GUI svn.r7188)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'Br6 Mn, 2(C6 H10 N2)'
_chemical_formula_sum            'C12 H20 Br6 Mn N4'
_chemical_formula_weight         754.72
_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'
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'
N N 0.0061 0.0033 '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           61
_space_group_name_H-M_alt        Pbca
_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'
'-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                   15.4369(5)
_cell_length_b                   7.7640(2)
_cell_length_c                   17.1190(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2051.75(11)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9897
_cell_measurement_temperature    106.46
_cell_measurement_theta_max      26.34
_cell_measurement_theta_min      2.38
_shelx_estimated_absorpt_T_max   0.319
_shelx_estimated_absorpt_T_min   0.259
_exptl_absorpt_coefficient_mu    12.331
_exptl_absorpt_correction_T_max  0.0932
_exptl_absorpt_correction_T_min  0.0226
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1548 before and 0.1017 after correction.
The Ratio of minimum to maximum transmission is 0.2425.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.443
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1420
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1048
_diffrn_reflns_av_unetI/netI     0.0526
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            21220
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.451
_diffrn_reflns_theta_min         2.639
_diffrn_ambient_temperature      106.46
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_type              'Incoatec I\ms'
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1879
_reflns_number_total             2111
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2018)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.654
_refine_diff_density_min         -1.347
_refine_diff_density_rms         0.185
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     107
_refine_ls_number_reflns         2111
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0361
_refine_ls_R_factor_gt           0.0306
_refine_ls_restrained_S_all      1.038
_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)+(0.0332P)²+0.4812P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0723
_refine_ls_wR_factor_ref         0.0751
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups, All N(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C6(H6A,H6B)
2.b Aromatic/amide H refined with riding coordinates:
 N1(H1), C1(H1A), C2(H2), C3(H3), C5(H5)
2.c Idealised Me refined as rotating group:
 N2(H2A,H2B,H2C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_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 0.55269(3) 0.79665(5) 0.56513(2) 0.01206(12) Uani 1 1 d . . . . .
Br2 Br 0.67259(3) 0.39431(5) 0.48904(2) 0.01331(12) Uani 1 1 d . . . . .
Br3 Br 0.51065(3) 0.65672(5) 0.35730(2) 0.01282(12) Uani 1 1 d . . . . .
Mn1 Mn 0.500000 0.500000 0.500000 0.01188(19) Uani 1 2 d S . P . .
N1 N 0.7192(2) 0.6383(4) 0.65478(19) 0.0150(7) Uani 1 1 d . . . . .
H1 H 0.697535 0.687536 0.612802 0.018 Uiso 1 1 calc R U . . .
N2 N 0.6313(2) 0.5153(4) 0.90986(17) 0.0132(7) Uani 1 1 d . . . . .
H2A H 0.605271 0.619516 0.903493 0.016 Uiso 1 1 calc R U . . .
H2B H 0.686264 0.530903 0.927701 0.016 Uiso 1 1 calc R U . . .
H2C H 0.600764 0.451673 0.945016 0.016 Uiso 1 1 calc R U . . .
C1 C 0.8065(3) 0.6240(5) 0.6604(2) 0.0169(9) Uani 1 1 d . . . . .
H1A H 0.843329 0.665499 0.620125 0.020 Uiso 1 1 calc R U . . .
C2 C 0.8402(3) 0.5477(5) 0.7261(2) 0.0153(8) Uani 1 1 d . . . . .
H2 H 0.901191 0.537597 0.731991 0.018 Uiso 1 1 calc R U . . .
C3 C 0.7859(3) 0.4854(5) 0.7838(2) 0.0147(8) Uani 1 1 d . . . . .
H3 H 0.809573 0.432620 0.829139 0.018 Uiso 1 1 calc R U . . .
C4 C 0.6964(3) 0.5002(5) 0.7754(2) 0.0118(8) Uani 1 1 d . . . . .
C5 C 0.6641(3) 0.5818(5) 0.7093(2) 0.0139(8) Uani 1 1 d . . . . .
H5 H 0.603501 0.597421 0.702952 0.017 Uiso 1 1 calc R U . . .
C6 C 0.6339(3) 0.4230(5) 0.8334(2) 0.0160(8) Uani 1 1 d . . . . .
H6A H 0.575054 0.423723 0.810302 0.019 Uiso 1 1 calc R U . . .
H6B H 0.650212 0.301424 0.842708 0.019 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 2.6850(4) . ?
Br2 Mn1 2.7940(4) . ?
Br3 Mn1 2.7341(4) . ?
N1 H1 0.8800 . ?
N1 C1 1.356(6) . ?
N1 C5 1.337(5) . ?
N2 H2A 0.9100 . ?
N2 H2B 0.9100 . ?
N2 H2C 0.9100 . ?
N2 C6 1.494(5) . ?
C1 H1A 0.9500 . ?
C1 C2 1.374(6) . ?
C2 H2 0.9500 . ?
C2 C3 1.383(6) . ?
C3 H3 0.9500 . ?
C3 C4 1.395(6) . ?
C4 C5 1.389(5) . ?
C4 C6 1.508(5) . ?
C5 H5 0.9500 . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?

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 Br1 180.0 . 5_666 ?
Br1 Mn1 Br2 89.482(11) 5_666 5_666 ?
Br1 Mn1 Br2 90.517(11) . 5_666 ?
Br1 Mn1 Br2 90.518(11) 5_666 . ?
Br1 Mn1 Br2 89.483(11) . . ?
Br1 Mn1 Br3 91.658(11) . 5_666 ?
Br1 Mn1 Br3 88.341(11) . . ?
Br1 Mn1 Br3 91.658(11) 5_666 . ?
Br1 Mn1 Br3 88.342(11) 5_666 5_666 ?
Br2 Mn1 Br2 180.0 5_666 . ?
Br3 Mn1 Br2 90.767(11) 5_666 5_666 ?
Br3 Mn1 Br2 90.765(11) . . ?
Br3 Mn1 Br2 89.233(11) . 5_666 ?
Br3 Mn1 Br2 89.234(11) 5_666 . ?
Br3 Mn1 Br3 180.0 5_666 . ?
C1 N1 H1 118.1 . . ?
C5 N1 H1 118.1 . . ?
C5 N1 C1 123.8(3) . . ?
H2A N2 H2B 109.5 . . ?
H2A N2 H2C 109.5 . . ?
H2B N2 H2C 109.5 . . ?
C6 N2 H2A 109.5 . . ?
C6 N2 H2B 109.5 . . ?
C6 N2 H2C 109.5 . . ?
N1 C1 H1A 121.0 . . ?
N1 C1 C2 118.0(4) . . ?
C2 C1 H1A 121.0 . . ?
C1 C2 H2 119.8 . . ?
C1 C2 C3 120.4(4) . . ?
C3 C2 H2 119.8 . . ?
C2 C3 H3 120.1 . . ?
C2 C3 C4 119.9(4) . . ?
C4 C3 H3 120.1 . . ?
C3 C4 C6 122.2(3) . . ?
C5 C4 C3 118.5(4) . . ?
C5 C4 C6 119.2(4) . . ?
N1 C5 C4 119.4(4) . . ?
N1 C5 H5 120.3 . . ?
C4 C5 H5 120.3 . . ?
N2 C6 C4 113.8(3) . . ?
N2 C6 H6A 108.8 . . ?
N2 C6 H6B 108.8 . . ?
C4 C6 H6A 108.8 . . ?
C4 C6 H6B 108.8 . . ?
H6A C6 H6B 107.7 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
