# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2017

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
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# 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 
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data_jcl_0ma_a
_database_code_depnum_ccdc_archive 'CCDC 1525245'
_audit_update_record             
;
2017-01-02 deposited with the CCDC.
2017-04-06 downloaded from the CCDC.
;
_audit_creation_date             2015-12-22
_audit_creation_method           
;
Olex2 1.2-beta
(compiled 2015.08.17 svn.r3210 for OlexSys, GUI svn.r5083)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C6 H16 N), Br4 Mn'
_chemical_formula_sum            'C12 H32 Br4 Mn N2'
_chemical_formula_weight         578.94
_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 0.0180 0.0090 '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 -0.6760 1.2810 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn -0.5300 2.8050 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0310 0.0180 '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           45
_space_group_name_H-M_alt        'I b a 2'
_space_group_name_Hall           'I 2 -2c'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'-x, y, z+1/2'
'x, -y, z+1/2'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, -y+1/2, z+1/2'
'-x+1/2, y+1/2, z+1'
'x+1/2, -y+1/2, z+1'

_cell_length_a                   14.5214(6)
_cell_length_b                   26.5320(11)
_cell_length_c                   12.0175(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4630.1(3)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    7776
_cell_measurement_temperature    296.02
_cell_measurement_theta_max      68.21
_cell_measurement_theta_min      3.33
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    12.656
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.661
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2264
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0427
_diffrn_reflns_av_unetI/netI     0.0514
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            10987
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.351
_diffrn_reflns_theta_min         3.331
_diffrn_ambient_temperature      296.02
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_diffrn_special_details          ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.900
_reflns_Friedel_fraction_full    0.997
_reflns_Friedel_fraction_max     0.996
_reflns_number_gt                3519
_reflns_number_total             3794
_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 v8.34A (Bruker, 2013)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.162
_refine_diff_density_min         -0.609
_refine_diff_density_rms         0.089
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.059(18)
_refine_ls_extinction_coef       0.00076(9)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     183
_refine_ls_number_reflns         3794
_refine_ls_number_restraints     13
_refine_ls_R_factor_all          0.0541
_refine_ls_R_factor_gt           0.0513
_refine_ls_restrained_S_all      1.037
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0786P)²+9.3297P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1413
_refine_ls_wR_factor_ref         0.1446
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.941(18) 0.059(18)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3. Uiso/Uaniso restraints and constraints
Uanis(C5) \\sim Ueq, Uanis(C6) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.01
4. Others
 Fixed Sof: H3A(0.5) H3B(0.5) H1A(0.5) H1B(0.5)
5.a Riding coordinates:
 N2(H2A,H2B), N3(H3A,H3B), N1(H1A,H1B)
5.b Ternary CH refined with riding coordinates:
 C4(H4), C7(H7), C10(H10), C1(H1)
5.c Idealised Me refined as rotating group:
 C5(H5A,H5B,H5C), C6(H6A,H6B,H6C), C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C11(H11A,
 H11B,H11C), C12(H12A,H12B,H12C), C2(H2C,H2D,H2E), C3(H3C,H3D,H3E)
;
_atom_sites_solution_hydrogens   mixed
_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
N2 N 0.6757(7) 0.2178(4) 0.6688(10) 0.088(3) Uani 1 1 d . . . . .
H2A H 0.7036 0.2077 0.7309 0.106 Uiso 1 1 d R . . . .
H2B H 0.6916 0.2499 0.6584 0.106 Uiso 1 1 d R . . . .
C4 C 0.5748(11) 0.2154(9) 0.6898(18) 0.130(6) Uani 1 1 d . . . . .
H4 H 0.5579 0.1798 0.6960 0.156 Uiso 1 1 calc R . . . .
C5 C 0.553(2) 0.2392(12) 0.793(3) 0.186(10) Uani 1 1 d . U . . .
H5A H 0.5978 0.2302 0.8482 0.278 Uiso 1 1 calc GR . . . .
H5B H 0.4929 0.2281 0.8177 0.278 Uiso 1 1 calc GR . . . .
H5C H 0.5520 0.2751 0.7838 0.278 Uiso 1 1 calc GR . . . .
C6 C 0.5311(19) 0.2352(11) 0.590(3) 0.185(10) Uani 1 1 d . U . . .
H6A H 0.5446 0.2705 0.5828 0.277 Uiso 1 1 calc GR . . . .
H6B H 0.4657 0.2305 0.5946 0.277 Uiso 1 1 calc GR . . . .
H6C H 0.5543 0.2176 0.5257 0.277 Uiso 1 1 calc GR . . . .
C7 C 0.7165(15) 0.1890(7) 0.572(2) 0.133(7) Uani 1 1 d . . . . .
H7 H 0.6872 0.2007 0.5036 0.159 Uiso 1 1 calc R . . . .
C8 C 0.702(2) 0.1345(9) 0.582(4) 0.202(16) Uani 1 1 d . . . . .
H8A H 0.7183 0.1236 0.6554 0.303 Uiso 1 1 calc GR . . . .
H8B H 0.7394 0.1174 0.5282 0.303 Uiso 1 1 calc GR . . . .
H8C H 0.6382 0.1270 0.5683 0.303 Uiso 1 1 calc GR . . . .
C9 C 0.8167(15) 0.2011(9) 0.567(2) 0.141(7) Uani 1 1 d . . . . .
H9A H 0.8261 0.2357 0.5870 0.211 Uiso 1 1 calc GR . . . .
H9B H 0.8386 0.1957 0.4922 0.211 Uiso 1 1 calc GR . . . .
H9C H 0.8499 0.1797 0.6170 0.211 Uiso 1 1 calc GR . . . .
N3 N 0.5000 0.5000 0.3775(14) 0.104(4) Uani 1 2 d S T P . .
H3A H 0.4538 0.5093 0.4216 0.125 Uiso 0.5 1 d R . . . .
H3B H 0.5462 0.4907 0.4216 0.125 Uiso 0.5 1 d R . . . .
C10 C 0.4684(15) 0.4537(7) 0.3144(18) 0.123(6) Uani 1 1 d . . . . .
H10 H 0.4178 0.4639 0.2654 0.148 Uiso 1 1 calc R . . . .
C11 C 0.4291(13) 0.4179(7) 0.4019(19) 0.126(6) Uani 1 1 d . . . . .
H11A H 0.4404 0.4314 0.4748 0.189 Uiso 1 1 calc GR . . . .
H11B H 0.4582 0.3856 0.3952 0.189 Uiso 1 1 calc GR . . . .
H11C H 0.3640 0.4144 0.3907 0.189 Uiso 1 1 calc GR . . . .
C12 C 0.5440(16) 0.4321(7) 0.2419(16) 0.127(6) Uani 1 1 d . . . . .
H12A H 0.5491 0.4516 0.1749 0.191 Uiso 1 1 calc GR . . . .
H12B H 0.5295 0.3978 0.2233 0.191 Uiso 1 1 calc GR . . . .
H12C H 0.6014 0.4331 0.2815 0.191 Uiso 1 1 calc GR . . . .
N1 N 1.0000 0.5000 0.3389(10) 0.067(2) Uani 1 2 d S T P . .
H1A H 1.0181 0.5251 0.3829 0.080 Uiso 0.5 1 d R . . . .
H1B H 0.9819 0.4749 0.3829 0.080 Uiso 0.5 1 d R . . . .
C1 C 0.9172(8) 0.5183(5) 0.2749(11) 0.090(3) Uani 1 1 d . . . . .
H1 H 0.9356 0.5460 0.2258 0.108 Uiso 1 1 calc R . . . .
C2 C 0.8503(10) 0.5369(6) 0.3560(15) 0.101(4) Uani 1 1 d . . . . .
H2C H 0.8295 0.5095 0.4016 0.152 Uiso 1 1 calc GR . . . .
H2D H 0.7988 0.5515 0.3176 0.152 Uiso 1 1 calc GR . . . .
H2E H 0.8788 0.5620 0.4021 0.152 Uiso 1 1 calc GR . . . .
C3 C 0.8803(15) 0.4753(8) 0.2054(18) 0.150(9) Uani 1 1 d . . . . .
H3C H 0.9305 0.4545 0.1810 0.225 Uiso 1 1 calc GR . . . .
H3D H 0.8485 0.4886 0.1418 0.225 Uiso 1 1 calc GR . . . .
H3E H 0.8385 0.4555 0.2492 0.225 Uiso 1 1 calc GR . . . .
Br1 Br 0.67348(7) 0.45760(5) 0.54802(12) 0.0859(4) Uani 1 1 d . . . . .
Br2 Br 0.92901(8) 0.39955(5) 0.49466(16) 0.1037(6) Uani 1 1 d . . . . .
Br3 Br 0.69690(12) 0.31917(7) 0.39825(14) 0.1108(6) Uani 1 1 d . . . . .
Br4 Br 0.76349(17) 0.33398(5) 0.72325(15) 0.1216(7) Uani 1 1 d . . . . .
Mn1 Mn 0.76580(10) 0.37746(5) 0.53944(17) 0.0691(4) Uani 1 1 d . . . . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
N2 0.083(5) 0.077(6) 0.104(7) -0.001(5) -0.012(5) -0.020(4)
C4 0.093(9) 0.155(15) 0.141(14) 0.029(12) -0.009(9) -0.048(10)
C5 0.163(13) 0.210(15) 0.184(15) 0.000(12) 0.010(11) 0.004(11)
C6 0.161(14) 0.206(15) 0.188(15) 0.009(12) -0.032(11) 0.003(11)
C7 0.148(14) 0.097(11) 0.154(18) -0.031(11) -0.059(13) 0.011(10)
C8 0.20(3) 0.14(2) 0.27(4) -0.09(2) -0.01(3) -0.037(18)
C9 0.149(15) 0.133(15) 0.140(16) -0.022(12) 0.017(12) 0.012(12)
N3 0.109(10) 0.119(11) 0.084(9) 0.000 0.000 0.000(9)
C10 0.132(14) 0.116(12) 0.122(13) -0.030(10) -0.019(10) 0.007(9)
C11 0.125(12) 0.111(10) 0.142(14) -0.026(11) -0.005(11) -0.032(9)
C12 0.158(16) 0.122(12) 0.102(11) 0.013(9) 0.010(11) -0.013(12)
N1 0.064(5) 0.070(6) 0.067(6) 0.000 0.000 -0.002(5)
C1 0.077(6) 0.108(9) 0.086(7) 0.023(6) -0.011(5) 0.015(6)
C2 0.075(6) 0.097(8) 0.131(11) 0.011(8) -0.004(7) 0.021(6)
C3 0.145(15) 0.160(16) 0.144(15) -0.069(14) -0.090(14) 0.042(13)
Br1 0.0652(5) 0.0852(7) 0.1073(8) -0.0101(6) -0.0038(6) 0.0093(4)
Br2 0.0660(6) 0.0823(7) 0.1628(14) 0.0329(8) 0.0182(7) 0.0019(5)
Br3 0.1166(11) 0.1088(10) 0.1070(10) -0.0392(9) 0.0020(8) -0.0166(8)
Br4 0.208(2) 0.0751(8) 0.0823(8) 0.0021(7) 0.0116(10) -0.0334(10)
Mn1 0.0674(8) 0.0576(8) 0.0822(10) -0.0022(7) 0.0112(8) -0.0088(6)

_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
N2 H2A 0.8899 . ?
N2 H2B 0.8909 . ?
N2 C4 1.49(2) . ?
N2 C7 1.51(2) . ?
C4 H4 0.9800 . ?
C4 C5 1.43(4) . ?
C4 C6 1.46(4) . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C7 H7 0.9800 . ?
C7 C8 1.46(3) . ?
C7 C9 1.49(3) . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
N3 H3A 0.8898 . ?
N3 H3B 0.8898 . ?
N3 C10 1.514(18) . ?
N3 C10 1.514(19) 2_665 ?
C10 H10 0.9800 . ?
C10 C11 1.53(3) . ?
C10 C12 1.51(3) . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
N1 H1A 0.8900 . ?
N1 H1B 0.8900 . ?
N1 C1 1.508(12) 2_765 ?
N1 C1 1.508(12) . ?
C1 H1 0.9800 . ?
C1 C2 1.46(2) . ?
C1 C3 1.51(2) . ?
C2 H2C 0.9600 . ?
C2 H2D 0.9600 . ?
C2 H2E 0.9600 . ?
C3 H3C 0.9600 . ?
C3 H3D 0.9600 . ?
C3 H3E 0.9600 . ?
Br1 Mn1 2.5159(18) . ?
Br2 Mn1 2.5001(17) . ?
Br3 Mn1 2.504(2) . ?
Br4 Mn1 2.492(2) . ?

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
H2A N2 H2B 106.8 . . ?
C4 N2 H2A 107.0 . . ?
C4 N2 H2B 108.6 . . ?
C4 N2 C7 119.6(13) . . ?
C7 N2 H2A 108.2 . . ?
C7 N2 H2B 106.0 . . ?
N2 C4 H4 107.5 . . ?
C5 C4 N2 110.5(19) . . ?
C5 C4 H4 107.5 . . ?
C5 C4 C6 117(3) . . ?
C6 C4 N2 105.9(18) . . ?
C6 C4 H4 107.5 . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C4 C6 H6A 109.5 . . ?
C4 C6 H6B 109.5 . . ?
C4 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
N2 C7 H7 108.4 . . ?
C8 C7 N2 113(2) . . ?
C8 C7 H7 108.4 . . ?
C8 C7 C9 111(2) . . ?
C9 C7 N2 108.0(14) . . ?
C9 C7 H7 108.4 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
H3A N3 H3B 106.9 . . ?
C10 N3 H3A 107.1 . . ?
C10 N3 H3A 107.6 2_665 . ?
C10 N3 H3B 107.6 . . ?
C10 N3 H3B 107.1 2_665 . ?
C10 N3 C10 120(2) . 2_665 ?
N3 C10 H10 107.7 . . ?
N3 C10 C11 105.8(15) . . ?
N3 C10 C12 112.1(15) . . ?
C11 C10 H10 107.7 . . ?
C12 C10 H10 107.7 . . ?
C12 C10 C11 115.5(16) . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
H1A N1 H1B 107.1 . . ?
C1 N1 H1A 107.9 2_765 . ?
C1 N1 H1A 107.4 . . ?
C1 N1 H1B 107.9 . . ?
C1 N1 H1B 107.4 2_765 . ?
C1 N1 C1 118.7(13) 2_765 . ?
N1 C1 H1 109.2 . . ?
N1 C1 C3 108.8(10) . . ?
C2 C1 N1 107.4(11) . . ?
C2 C1 H1 109.2 . . ?
C2 C1 C3 112.9(14) . . ?
C3 C1 H1 109.2 . . ?
C1 C2 H2C 109.5 . . ?
C1 C2 H2D 109.5 . . ?
C1 C2 H2E 109.5 . . ?
H2C C2 H2D 109.5 . . ?
H2C C2 H2E 109.5 . . ?
H2D C2 H2E 109.5 . . ?
C1 C3 H3C 109.5 . . ?
C1 C3 H3D 109.5 . . ?
C1 C3 H3E 109.5 . . ?
H3C C3 H3D 109.5 . . ?
H3C C3 H3E 109.5 . . ?
H3D C3 H3E 109.5 . . ?
Br2 Mn1 Br1 108.41(6) . . ?
Br2 Mn1 Br3 112.19(9) . . ?
Br3 Mn1 Br1 109.68(9) . . ?
Br4 Mn1 Br1 110.35(9) . . ?
Br4 Mn1 Br2 108.19(10) . . ?
Br4 Mn1 Br3 108.02(8) . . ?

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
C4 N2 C7 C8 -61(2) . . . . ?
C4 N2 C7 C9 176.1(17) . . . . ?
C7 N2 C4 C5 172(2) . . . . ?
C7 N2 C4 C6 -60(2) . . . . ?
C10 N3 C10 C11 -172.1(17) 2_665 . . . ?
C10 N3 C10 C12 61.2(14) 2_665 . . . ?
C1 N1 C1 C2 -176.0(13) 2_765 . . . ?
C1 N1 C1 C3 61.5(13) 2_765 . . . ?

_shelx_SHELXL_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.941(18)
2 0.059(18)

