# 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. 
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data_a1
_database_code_depnum_ccdc_archive 'CCDC 2467490'
loop_
_audit_author_name
_audit_author_address
'Lu Zhai'
;Nanjing Tech University
China
;
_audit_update_record             
;
2025-12-11 deposited with the CCDC.	2026-01-12 downloaded from the CCDC.
;
_audit_creation_date             2025-12-11
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2025/1
# start Validation Reply Form
_vrf_PLAT341_a1                  
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.05067 Ang.
RESPONSE: Relatively weak diffraction of the crystal, combined with
 presence of heavy atoms in the asymmetric unit distorts the positions
 of lighter atoms, hereby lowering the precision of C-C bonds.
;
# end Validation Reply Form
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C9 H20 N2, Br4 Mn'
_chemical_formula_sum            'C9 H20 Br4 Mn N2'
_chemical_formula_weight         530.85
_chemical_absolute_configuration ad
_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      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   14.2814(11)
_cell_length_b                   13.6741(9)
_cell_length_c                   14.3160(16)
_cell_angle_alpha                90
_cell_angle_beta                 119.883(2)
_cell_angle_gamma                90
_cell_volume                     2424.0(4)
_cell_formula_units_Z            6
_cell_measurement_reflns_used    6926
_cell_measurement_temperature    293.00(10)
_cell_measurement_theta_max      23.39
_cell_measurement_theta_min      2.84
_shelx_estimated_absorpt_T_max   0.482
_shelx_estimated_absorpt_T_min   0.360
_exptl_absorpt_coefficient_mu    10.687
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.2814
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1206 before and 0.0747 after correction.
The Ratio of minimum to maximum transmission is 0.3774.
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    2.182
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1518
_exptl_crystal_mounting_method   
;
 Crystals were removed from the crystallisation vial and immediately coated
 with PDMS (polydimethylsiloxane/Dimethicone, CAS: 9006-65-9 on a glass slide.
 A suitable single crystal was selected and mounted on a glass fiber using
 vacuum silicone grease as adhesive. The glass fiber with single crystal was
 mounted on copper pin with solid paraffin. Operator: DJ_Tokyo.
;
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.08
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0640
_diffrn_reflns_av_unetI/netI     0.0918
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            17852
_diffrn_reflns_point_group_measured_fraction_full 0.921
_diffrn_reflns_point_group_measured_fraction_max 0.920
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.344
_diffrn_reflns_theta_min         2.216
_diffrn_ambient_temperature      293.00(10)
_diffrn_detector                 'Bruker PHOTON-II area detector'
_diffrn_detector_area_resol_mean 7.4
_diffrn_detector_type            'CMOS-PHOTONII 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 PHOTON-II area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_measurement_specimen_support 'nylon loop'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          X-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_current           40.0
_diffrn_source_power             1.8
_diffrn_source_target            Mo
_diffrn_source_voltage           45.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.766
_reflns_Friedel_fraction_full    0.838
_reflns_Friedel_fraction_max     0.836
_reflns_number_gt                6565
_reflns_number_total             8157
_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       'SAINT V8.40B (Bruker, 2016)'
_computing_data_collection       'Bruker D8 Venture diffractometer'
_computing_data_reduction        'SAINT V8.40B (Bruker, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2025/1 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS  (Sheldrick, 2008)'
_refine_diff_density_max         1.719
_refine_diff_density_min         -1.532
_refine_diff_density_rms         0.267
_refine_ls_abs_structure_details 
;
 Flack x determined using 2084 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.004(15)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     435
_refine_ls_number_reflns         8157
_refine_ls_number_restraints     518
_refine_ls_R_factor_all          0.1151
_refine_ls_R_factor_gt           0.0930
_refine_ls_restrained_S_all      1.007
_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)+(0.0538P)²+120.8964P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2270
_refine_ls_wR_factor_ref         0.2419
_refine_special_details          
;
 Refined as a 2-component twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.693(4)
 0.307(4)
2. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3. Restrained distances
 C3_1-C2_1 = C2_1-C1_1
 C3_2-C2_2 = C2_2-C1_2
 C3_3-C2_3 = C2_3-C1_3
 1.5 with sigma of 0.01
 C5_1-C4_1 = C7_1-C6_1 = C9_1-C8_1
 C5_2-C4_2 = C7_2-C6_2 = C9_2-C8_2
 C5_3-C4_3 = C7_3-C6_3 = C9_3-C8_3
 1.5 with sigma of 0.01
 N1_1-C8_1
 1.47 with sigma of 0.01
4. Uiso/Uaniso restraints and constraints
N1_1 \\sim N2_1 \\sim C1_1 \\sim C2_1 \\sim C3_1 \\sim C4_1 \\sim C5_1 \\sim
C6_1 \\sim C7_1 \\sim C8_1 \\sim C9_1 \\sim N1_2 \\sim N2_2 \\sim C1_2 \\sim
C2_2 \\sim C3_2 \\sim C4_2 \\sim C5_2 \\sim C6_2 \\sim C7_2 \\sim C8_2 \\sim
C9_2 \\sim N1_3 \\sim N2_3 \\sim C1_3 \\sim C2_3 \\sim C3_3 \\sim C4_3 \\sim
C5_3 \\sim C6_3 \\sim C7_3 \\sim C8_3 \\sim C9_3: within 2A with sigma of 0.01
and sigma for terminal atoms of 0.02 within 2A
Uanis(N1_1) \\sim Ueq, Uanis(N2_1) \\sim Ueq, Uanis(C1_1) \\sim Ueq,
Uanis(C2_1) \\sim Ueq, Uanis(C3_1) \\sim Ueq, Uanis(C4_1) \\sim Ueq,
Uanis(C5_1) \\sim Ueq, Uanis(C6_1) \\sim Ueq, Uanis(C7_1) \\sim Ueq,
Uanis(C8_1) \\sim Ueq, Uanis(C9_1) \\sim Ueq, Uanis(N1_2) \\sim Ueq,
Uanis(N2_2) \\sim Ueq, Uanis(C1_2) \\sim Ueq, Uanis(C2_2) \\sim Ueq,
Uanis(C3_2) \\sim Ueq, Uanis(C4_2) \\sim Ueq, Uanis(C5_2) \\sim Ueq,
Uanis(C6_2) \\sim Ueq, Uanis(C7_2) \\sim Ueq, Uanis(C8_2) \\sim Ueq,
Uanis(C9_2) \\sim Ueq, Uanis(N1_3) \\sim Ueq, Uanis(N2_3) \\sim Ueq,
Uanis(C1_3) \\sim Ueq, Uanis(C2_3) \\sim Ueq, Uanis(C3_3) \\sim Ueq,
Uanis(C4_3) \\sim Ueq, Uanis(C5_3) \\sim Ueq, Uanis(C6_3) \\sim Ueq,
Uanis(C7_3) \\sim Ueq, Uanis(C8_3) \\sim Ueq, Uanis(C9_3) \\sim Ueq: with sigma
of 0.01 and sigma for terminal atoms of 0.02
5. Same fragment restrains
{N1_2, N2_2, C1_2, C2_2, C3_2, C4_2, C5_2, C6_2, C7_2, C8_2, C9_2}
{N1_3, N2_3, C1_3, C2_3, C3_3, C4_3, C5_3, C6_3, C7_3, C8_3, C9_3}
as
{N1_1, N2_1, C1_1, C2_1, C3_1, C4_1, C5_1, C6_1, C7_1, C8_1, C9_1} sigma for
1-2: 0.01 1-3: 0.02
6.a Riding coordinates:
 C1(H1A,H1B,H1C), C1(H1A,H1B,H1C)
6.b Ternary CH refined with riding coordinates:
 N2(H2), N2(H2), N2(H2)
6.c Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C3(H3A,H3B), C4(H4A,H4B), C5(H5A,H5B), C6(H6A,H6B), C7(H7A,H7B),
 C8(H8A,H8B), C9(H9A,H9B), C2(H2A,H2B), C3(H3A,H3B), C4(H4A,H4B), C5(H5A,H5B),
 C6(H6A,H6B), C7(H7A,H7B), C8(H8A,H8B), C9(H9A,H9B), C2(H2A,H2B), C3(H3A,H3B),
 C4(H4A,H4B), C5(H5A,H5B), C6(H6A,H6B), C7(H7A,H7B), C8(H8A,H8B), C9(H9A,H9B)
6.d Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
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 0.6655(4) 0.8849(5) -0.4999(4) 0.0435(10) Uani 1 1 d . . . . .
Br3 Br 0.3496(4) 0.9288(5) -0.6719(4) 0.0558(15) Uani 1 1 d . . . . .
Br1 Br 0.5205(5) 0.9310(5) -0.3290(4) 0.0518(13) Uani 1 1 d . . . . .
Br2 Br 0.5331(5) 1.1599(4) -0.4999(5) 0.0577(14) Uani 1 1 d . . . . .
Mn1 Mn 0.5107(6) 0.9776(6) -0.5001(5) 0.0424(17) Uani 1 1 d . . . . .
Br11 Br 0.9918(4) 0.3813(5) -0.1769(4) 0.0476(11) Uani 1 1 d . . . . .
Br12 Br 1.1917(4) 0.3699(5) -0.3203(4) 0.0463(11) Uani 1 1 d . . . . .
Br10 Br 1.3197(4) 0.3949(4) 0.0090(4) 0.0493(13) Uani 1 1 d . . . . .
Br9 Br 1.1460(5) 0.6184(5) -0.2003(4) 0.0558(14) Uani 1 1 d . . . . .
Mn3 Mn 1.1624(5) 0.4367(6) -0.1721(5) 0.0368(15) Uani 1 1 d . . . . .
Br8 Br 1.3309(4) 0.8831(5) -0.1793(4) 0.0468(12) Uani 1 1 d . . . . .
Br7 Br 0.9890(4) 0.8703(5) -0.3220(4) 0.0464(12) Uani 1 1 d . . . . .
Br6 Br 1.1920(4) 0.8951(4) 0.0086(4) 0.0458(12) Uani 1 1 d . . . . .
Br5 Br 1.1514(4) 1.1166(4) -0.1982(5) 0.0559(14) Uani 1 1 d . . . . .
Mn2 Mn 1.1649(5) 0.9341(6) -0.1725(5) 0.0346(15) Uani 1 1 d . . . . .
N1_1 N 0.874(2) 0.678(2) -0.099(2) 0.045(5) Uani 1 1 d D U . . .
N2_1 N 0.729(2) 0.751(2) -0.271(2) 0.047(6) Uani 1 1 d D U . . .
H2_1 H 0.673135 0.779355 -0.339928 0.056 Uiso 1 1 calc R U . . .
C1_1 C 1.140(3) 0.583(3) 0.141(3) 0.060(11) Uani 1 1 d D U . . .
H1A_1 H 1.099158 0.532475 0.151834 0.091 Uiso 1 1 d R U . . .
H1B_1 H 1.157428 0.633325 0.193914 0.091 Uiso 1 1 d R U . . .
H1C_1 H 1.204678 0.555675 0.147984 0.091 Uiso 1 1 d R U . . .
C2_1 C 1.074(2) 0.626(4) 0.030(3) 0.050(8) Uani 1 1 d D U . . .
H2A_1 H 1.100455 0.690406 0.027627 0.060 Uiso 1 1 calc R U . . .
H2B_1 H 1.078095 0.584716 -0.022513 0.060 Uiso 1 1 calc R U . . .
C3_1 C 0.959(2) 0.633(3) 0.006(3) 0.047(7) Uani 1 1 d D U . . .
H3A_1 H 0.958887 0.668940 0.064236 0.056 Uiso 1 1 calc R U . . .
H3B_1 H 0.935041 0.566699 0.008837 0.056 Uiso 1 1 calc R U . . .
C4_1 C 0.900(3) 0.789(2) -0.105(3) 0.051(7) Uani 1 1 d D U . . .
H4A_1 H 0.916258 0.822397 -0.039206 0.061 Uiso 1 1 calc R U . . .
H4B_1 H 0.962570 0.794459 -0.115169 0.061 Uiso 1 1 calc R U . . .
C5_1 C 0.802(3) 0.832(2) -0.199(3) 0.043(7) Uani 1 1 d D U . . .
H5A_1 H 0.824108 0.873028 -0.240049 0.052 Uiso 1 1 calc R U . . .
H5B_1 H 0.763728 0.871608 -0.173610 0.052 Uiso 1 1 calc R U . . .
C6_1 C 0.767(2) 0.678(3) -0.102(2) 0.051(7) Uani 1 1 d D U . . .
H6A_1 H 0.754932 0.613898 -0.081716 0.061 Uiso 1 1 calc R U . . .
H6B_1 H 0.769670 0.725000 -0.050546 0.061 Uiso 1 1 calc R U . . .
C7_1 C 0.675(2) 0.703(3) -0.212(3) 0.054(7) Uani 1 1 d D U . . .
H7A_1 H 0.625669 0.747912 -0.206120 0.065 Uiso 1 1 calc R U . . .
H7B_1 H 0.635954 0.644560 -0.249224 0.065 Uiso 1 1 calc R U . . .
C8_1 C 0.862(3) 0.620(2) -0.190(2) 0.045(6) Uani 1 1 d D U . . .
H8A_1 H 0.826072 0.558729 -0.192731 0.055 Uiso 1 1 calc R U . . .
H8B_1 H 0.931756 0.605693 -0.181439 0.055 Uiso 1 1 calc R U . . .
C9_1 C 0.795(3) 0.677(3) -0.292(2) 0.044(7) Uani 1 1 d D U . . .
H9A_1 H 0.747542 0.633185 -0.349196 0.052 Uiso 1 1 calc R U . . .
H9B_1 H 0.841548 0.709795 -0.312834 0.052 Uiso 1 1 calc R U . . .
N1_2 N 1.141(2) 0.7397(18) -0.501(2) 0.047(5) Uani 1 1 d D U . . .
N2_2 N 1.160(2) 0.558(2) -0.504(2) 0.048(6) Uani 1 1 d D U . . .
H2_2 H 1.166325 0.487146 -0.505325 0.057 Uiso 1 1 calc R U . . .
C1_2 C 1.193(4) 1.0163(19) -0.493(4) 0.052(11) Uani 1 1 d D U . . .
H1A_2 H 1.121612 1.027039 -0.552370 0.078 Uiso 1 1 calc R U . . .
H1B_2 H 1.243595 1.056217 -0.500816 0.078 Uiso 1 1 calc R U . . .
H1C_2 H 1.194415 1.033155 -0.426789 0.078 Uiso 1 1 calc R U . . .
C2_2 C 1.223(3) 0.9106(19) -0.489(4) 0.050(8) Uani 1 1 d D U . . .
H2A_2 H 1.288044 0.896218 -0.422274 0.060 Uiso 1 1 calc R U . . .
H2B_2 H 1.235064 0.895924 -0.548546 0.060 Uiso 1 1 calc R U . . .
C3_2 C 1.131(3) 0.850(2) -0.498(3) 0.041(7) Uani 1 1 d D U . . .
H3A_2 H 1.065670 0.869581 -0.563728 0.049 Uiso 1 1 calc R U . . .
H3B_2 H 1.120300 0.866718 -0.438294 0.049 Uiso 1 1 calc R U . . .
C4_2 C 1.252(3) 0.707(2) -0.401(3) 0.053(7) Uani 1 1 d D U . . .
H4A_2 H 1.311337 0.736608 -0.404916 0.064 Uiso 1 1 calc R U . . .
H4B_2 H 1.255299 0.728414 -0.334317 0.064 Uiso 1 1 calc R U . . .
C5_2 C 1.257(3) 0.598(2) -0.404(3) 0.051(7) Uani 1 1 d D U . . .
H5A_2 H 1.258916 0.571018 -0.340728 0.061 Uiso 1 1 calc R U . . .
H5B_2 H 1.322529 0.579280 -0.403665 0.061 Uiso 1 1 calc R U . . .
C6_2 C 1.148(4) 0.711(2) -0.598(3) 0.050(7) Uani 1 1 d D U . . .
H6A_2 H 1.084112 0.733445 -0.662312 0.060 Uiso 1 1 calc R U . . .
H6B_2 H 1.210336 0.741880 -0.595118 0.060 Uiso 1 1 calc R U . . .
C7_2 C 1.157(3) 0.602(2) -0.605(3) 0.046(7) Uani 1 1 d D U . . .
H7A_2 H 1.223001 0.585454 -0.606032 0.055 Uiso 1 1 calc R U . . .
H7B_2 H 1.096102 0.576560 -0.670096 0.055 Uiso 1 1 calc R U . . .
C8_2 C 1.046(2) 0.6931(17) -0.508(3) 0.041(7) Uani 1 1 d D U . . .
H8A_2 H 0.983455 0.709991 -0.576688 0.050 Uiso 1 1 calc R U . . .
H8B_2 H 1.034723 0.716832 -0.451116 0.050 Uiso 1 1 calc R U . . .
C9_2 C 1.060(3) 0.5840(18) -0.500(3) 0.045(7) Uani 1 1 d D U . . .
H9A_2 H 0.997130 0.552844 -0.559219 0.054 Uiso 1 1 calc R U . . .
H9B_2 H 1.065944 0.561286 -0.432966 0.054 Uiso 1 1 calc R U . . .
N1_3 N 1.476(2) 0.675(2) 0.107(2) 0.059(6) Uani 1 1 d D U . . .
N2_3 N 1.501(3) 0.756(2) 0.274(2) 0.054(6) Uani 1 1 d D U . . .
H2_3 H 1.508384 0.787533 0.339123 0.065 Uiso 1 1 calc R U . . .
C1_3 C 1.507(4) 0.586(5) -0.132(3) 0.077(14) Uani 1 1 d D U . . .
H1A_3 H 1.477741 0.636878 -0.185815 0.116 Uiso 1 1 d R U . . .
H1B_3 H 1.451391 0.539538 -0.145765 0.116 Uiso 1 1 d R U . . .
H1C_3 H 1.565001 0.554128 -0.135545 0.116 Uiso 1 1 d R U . . .
C2_3 C 1.550(3) 0.628(5) -0.022(3) 0.075(9) Uani 1 1 d D U . . .
H2A_3 H 1.610510 0.589922 0.030668 0.090 Uiso 1 1 calc R U . . .
H2B_3 H 1.573828 0.694947 -0.019410 0.090 Uiso 1 1 calc R U . . .
C3_3 C 1.461(3) 0.626(3) 0.005(3) 0.066(8) Uani 1 1 d D U . . .
H3A_3 H 1.443017 0.558144 0.007702 0.080 Uiso 1 1 calc R U . . .
H3B_3 H 1.397519 0.655661 -0.055283 0.080 Uiso 1 1 calc R U . . .
C4_3 C 1.508(4) 0.785(2) 0.108(3) 0.059(7) Uani 1 1 d D U . . .
H4A_3 H 1.578871 0.790148 0.114720 0.071 Uiso 1 1 calc R U . . .
H4B_3 H 1.456051 0.817229 0.041425 0.071 Uiso 1 1 calc R U . . .
C5_3 C 1.508(4) 0.833(2) 0.202(3) 0.056(7) Uani 1 1 d D U . . .
H5A_3 H 1.447282 0.877124 0.176959 0.067 Uiso 1 1 calc R U . . .
H5B_3 H 1.573869 0.870323 0.242833 0.067 Uiso 1 1 calc R U . . .
C6_3 C 1.570(3) 0.630(3) 0.205(3) 0.064(8) Uani 1 1 d D U . . .
H6A_3 H 1.632933 0.631168 0.196314 0.077 Uiso 1 1 calc R U . . .
H6B_3 H 1.552920 0.562146 0.210078 0.077 Uiso 1 1 calc R U . . .
C7_3 C 1.594(3) 0.683(3) 0.307(2) 0.061(8) Uani 1 1 d D U . . .
H7A_3 H 1.662782 0.716776 0.336119 0.074 Uiso 1 1 calc R U . . .
H7B_3 H 1.597808 0.636954 0.360046 0.074 Uiso 1 1 calc R U . . .
C8_3 C 1.380(3) 0.659(3) 0.115(3) 0.062(8) Uani 1 1 d D U . . .
H8A_3 H 1.367953 0.589710 0.116288 0.075 Uiso 1 1 calc R U . . .
H8B_3 H 1.318253 0.687232 0.052752 0.075 Uiso 1 1 calc R U . . .
C9_3 C 1.393(3) 0.706(3) 0.216(3) 0.059(8) Uani 1 1 d D U . . .
H9A_3 H 1.387886 0.655987 0.261424 0.071 Uiso 1 1 calc R U . . .
H9B_3 H 1.335195 0.752682 0.197064 0.071 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
Br4 Mn1 2.547(9) . ?
Br3 Mn1 2.479(8) . ?
Br1 Mn1 2.466(9) . ?
Br2 Mn1 2.514(8) . ?
Br11 Mn3 2.519(8) . ?
Br12 Mn3 2.530(8) . ?
Br10 Mn3 2.508(8) . ?
Br9 Mn3 2.509(9) . ?
Br8 Mn2 2.519(8) . ?
Br7 Mn2 2.509(8) . ?
Br6 Mn2 2.482(8) . ?
Br5 Mn2 2.515(9) . ?
N1_1 C3_1 1.51(3) . ?
N1_1 C4_1 1.57(3) . ?
N1_1 C6_1 1.50(3) . ?
N1_1 C8_1 1.455(13) . ?
N2_1 H2_1 0.9800 . ?
N2_1 C5_1 1.51(3) . ?
N2_1 C7_1 1.55(4) . ?
N2_1 C9_1 1.51(4) . ?
C1_1 H1A_1 0.9601 . ?
C1_1 H1B_1 0.9600 . ?
C1_1 H1C_1 0.9599 . ?
C1_1 C2_1 1.503(10) . ?
C2_1 H2A_1 0.9700 . ?
C2_1 H2B_1 0.9700 . ?
C2_1 C3_1 1.499(10) . ?
C3_1 H3A_1 0.9700 . ?
C3_1 H3B_1 0.9700 . ?
C4_1 H4A_1 0.9700 . ?
C4_1 H4B_1 0.9700 . ?
C4_1 C5_1 1.498(10) . ?
C5_1 H5A_1 0.9700 . ?
C5_1 H5B_1 0.9700 . ?
C6_1 H6A_1 0.9700 . ?
C6_1 H6B_1 0.9700 . ?
C6_1 C7_1 1.498(10) . ?
C7_1 H7A_1 0.9700 . ?
C7_1 H7B_1 0.9700 . ?
C8_1 H8A_1 0.9700 . ?
C8_1 H8B_1 0.9700 . ?
C8_1 C9_1 1.502(10) . ?
C9_1 H9A_1 0.9700 . ?
C9_1 H9B_1 0.9700 . ?
N1_2 C3_2 1.52(3) . ?
N1_2 C4_2 1.58(3) . ?
N1_2 C6_2 1.50(3) . ?
N1_2 C8_2 1.445(17) . ?
N2_2 H2_2 0.9800 . ?
N2_2 C5_2 1.51(3) . ?
N2_2 C7_2 1.54(4) . ?
N2_2 C9_2 1.51(4) . ?
C1_2 H1A_2 0.9600 . ?
C1_2 H1B_2 0.9600 . ?
C1_2 H1C_2 0.9600 . ?
C1_2 C2_2 1.500(10) . ?
C2_2 H2A_2 0.9700 . ?
C2_2 H2B_2 0.9700 . ?
C2_2 C3_2 1.501(10) . ?
C3_2 H3A_2 0.9700 . ?
C3_2 H3B_2 0.9700 . ?
C4_2 H4A_2 0.9700 . ?
C4_2 H4B_2 0.9700 . ?
C4_2 C5_2 1.495(10) . ?
C5_2 H5A_2 0.9700 . ?
C5_2 H5B_2 0.9700 . ?
C6_2 H6A_2 0.9700 . ?
C6_2 H6B_2 0.9700 . ?
C6_2 C7_2 1.500(10) . ?
C7_2 H7A_2 0.9700 . ?
C7_2 H7B_2 0.9700 . ?
C8_2 H8A_2 0.9700 . ?
C8_2 H8B_2 0.9700 . ?
C8_2 C9_2 1.501(10) . ?
C9_2 H9A_2 0.9700 . ?
C9_2 H9B_2 0.9700 . ?
N1_3 C3_3 1.52(3) . ?
N1_3 C4_3 1.57(3) . ?
N1_3 C6_3 1.50(3) . ?
N1_3 C8_3 1.448(17) . ?
N2_3 H2_3 0.9800 . ?
N2_3 C5_3 1.51(3) . ?
N2_3 C7_3 1.55(4) . ?
N2_3 C9_3 1.51(4) . ?
C1_3 H1A_3 0.9599 . ?
C1_3 H1B_3 0.9599 . ?
C1_3 H1C_3 0.9600 . ?
C1_3 C2_3 1.501(10) . ?
C2_3 H2A_3 0.9700 . ?
C2_3 H2B_3 0.9700 . ?
C2_3 C3_3 1.497(10) . ?
C3_3 H3A_3 0.9700 . ?
C3_3 H3B_3 0.9700 . ?
C4_3 H4A_3 0.9700 . ?
C4_3 H4B_3 0.9700 . ?
C4_3 C5_3 1.498(10) . ?
C5_3 H5A_3 0.9700 . ?
C5_3 H5B_3 0.9700 . ?
C6_3 H6A_3 0.9700 . ?
C6_3 H6B_3 0.9700 . ?
C6_3 C7_3 1.504(10) . ?
C7_3 H7A_3 0.9700 . ?
C7_3 H7B_3 0.9700 . ?
C8_3 H8A_3 0.9700 . ?
C8_3 H8B_3 0.9700 . ?
C8_3 C9_3 1.497(10) . ?
C9_3 H9A_3 0.9700 . ?
C9_3 H9B_3 0.9700 . ?

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
Br3 Mn1 Br4 104.1(3) . . ?
Br3 Mn1 Br2 108.8(3) . . ?
Br1 Mn1 Br4 104.5(3) . . ?
Br1 Mn1 Br3 118.7(4) . . ?
Br1 Mn1 Br2 108.1(3) . . ?
Br2 Mn1 Br4 112.6(3) . . ?
Br11 Mn3 Br12 115.5(3) . . ?
Br10 Mn3 Br11 108.4(3) . . ?
Br10 Mn3 Br12 110.3(3) . . ?
Br10 Mn3 Br9 110.8(3) . . ?
Br9 Mn3 Br11 106.4(3) . . ?
Br9 Mn3 Br12 105.3(3) . . ?
Br7 Mn2 Br8 115.6(3) . . ?
Br7 Mn2 Br5 104.4(3) . . ?
Br6 Mn2 Br8 108.7(3) . . ?
Br6 Mn2 Br7 112.6(3) . . ?
Br6 Mn2 Br5 109.1(3) . . ?
Br5 Mn2 Br8 105.9(3) . . ?
C3_1 N1_1 C4_1 111(2) . . ?
C6_1 N1_1 C3_1 109.2(18) . . ?
C6_1 N1_1 C4_1 105(2) . . ?
C8_1 N1_1 C3_1 110.2(19) . . ?
C8_1 N1_1 C4_1 114(2) . . ?
C8_1 N1_1 C6_1 107(2) . . ?
C5_1 N2_1 H2_1 110.0 . . ?
C5_1 N2_1 C7_1 107(2) . . ?
C7_1 N2_1 H2_1 110.0 . . ?
C9_1 N2_1 H2_1 110.0 . . ?
C9_1 N2_1 C5_1 109(2) . . ?
C9_1 N2_1 C7_1 110(2) . . ?
H1A_1 C1_1 H1B_1 109.5 . . ?
H1A_1 C1_1 H1C_1 109.5 . . ?
H1B_1 C1_1 H1C_1 109.5 . . ?
C2_1 C1_1 H1A_1 109.9 . . ?
C2_1 C1_1 H1B_1 109.4 . . ?
C2_1 C1_1 H1C_1 109.1 . . ?
C1_1 C2_1 H2A_1 110.1 . . ?
C1_1 C2_1 H2B_1 110.1 . . ?
H2A_1 C2_1 H2B_1 108.5 . . ?
C3_1 C2_1 C1_1 108(2) . . ?
C3_1 C2_1 H2A_1 110.1 . . ?
C3_1 C2_1 H2B_1 110.1 . . ?
N1_1 C3_1 H3A_1 107.4 . . ?
N1_1 C3_1 H3B_1 107.4 . . ?
C2_1 C3_1 N1_1 120(2) . . ?
C2_1 C3_1 H3A_1 107.4 . . ?
C2_1 C3_1 H3B_1 107.4 . . ?
H3A_1 C3_1 H3B_1 106.9 . . ?
N1_1 C4_1 H4A_1 110.4 . . ?
N1_1 C4_1 H4B_1 110.4 . . ?
H4A_1 C4_1 H4B_1 108.6 . . ?
C5_1 C4_1 N1_1 107(2) . . ?
C5_1 C4_1 H4A_1 110.4 . . ?
C5_1 C4_1 H4B_1 110.4 . . ?
N2_1 C5_1 H5A_1 109.5 . . ?
N2_1 C5_1 H5B_1 109.5 . . ?
C4_1 C5_1 N2_1 111(2) . . ?
C4_1 C5_1 H5A_1 109.5 . . ?
C4_1 C5_1 H5B_1 109.5 . . ?
H5A_1 C5_1 H5B_1 108.1 . . ?
N1_1 C6_1 H6A_1 109.1 . . ?
N1_1 C6_1 H6B_1 109.1 . . ?
H6A_1 C6_1 H6B_1 107.8 . . ?
C7_1 C6_1 N1_1 113(2) . . ?
C7_1 C6_1 H6A_1 109.1 . . ?
C7_1 C6_1 H6B_1 109.1 . . ?
N2_1 C7_1 H7A_1 110.8 . . ?
N2_1 C7_1 H7B_1 110.8 . . ?
C6_1 C7_1 N2_1 105(2) . . ?
C6_1 C7_1 H7A_1 110.8 . . ?
C6_1 C7_1 H7B_1 110.8 . . ?
H7A_1 C7_1 H7B_1 108.9 . . ?
N1_1 C8_1 H8A_1 109.9 . . ?
N1_1 C8_1 H8B_1 109.9 . . ?
N1_1 C8_1 C9_1 109(2) . . ?
H8A_1 C8_1 H8B_1 108.3 . . ?
C9_1 C8_1 H8A_1 109.9 . . ?
C9_1 C8_1 H8B_1 109.9 . . ?
N2_1 C9_1 H9A_1 110.0 . . ?
N2_1 C9_1 H9B_1 110.0 . . ?
C8_1 C9_1 N2_1 109(2) . . ?
C8_1 C9_1 H9A_1 110.0 . . ?
C8_1 C9_1 H9B_1 110.0 . . ?
H9A_1 C9_1 H9B_1 108.4 . . ?
C3_2 N1_2 C4_2 109(2) . . ?
C6_2 N1_2 C3_2 109(2) . . ?
C6_2 N1_2 C4_2 105(2) . . ?
C8_2 N1_2 C3_2 110.1(19) . . ?
C8_2 N1_2 C4_2 115(2) . . ?
C8_2 N1_2 C6_2 108(2) . . ?
C5_2 N2_2 H2_2 109.1 . . ?
C5_2 N2_2 C7_2 109(2) . . ?
C7_2 N2_2 H2_2 109.1 . . ?
C9_2 N2_2 H2_2 109.1 . . ?
C9_2 N2_2 C5_2 109(2) . . ?
C9_2 N2_2 C7_2 112(2) . . ?
H1A_2 C1_2 H1B_2 109.5 . . ?
H1A_2 C1_2 H1C_2 109.5 . . ?
H1B_2 C1_2 H1C_2 109.5 . . ?
C2_2 C1_2 H1A_2 109.5 . . ?
C2_2 C1_2 H1B_2 109.5 . . ?
C2_2 C1_2 H1C_2 109.5 . . ?
C1_2 C2_2 H2A_2 110.1 . . ?
C1_2 C2_2 H2B_2 110.1 . . ?
C1_2 C2_2 C3_2 108(2) . . ?
H2A_2 C2_2 H2B_2 108.5 . . ?
C3_2 C2_2 H2A_2 110.1 . . ?
C3_2 C2_2 H2B_2 110.1 . . ?
N1_2 C3_2 H3A_2 107.9 . . ?
N1_2 C3_2 H3B_2 107.9 . . ?
C2_2 C3_2 N1_2 117(2) . . ?
C2_2 C3_2 H3A_2 107.9 . . ?
C2_2 C3_2 H3B_2 107.9 . . ?
H3A_2 C3_2 H3B_2 107.2 . . ?
N1_2 C4_2 H4A_2 110.3 . . ?
N1_2 C4_2 H4B_2 110.3 . . ?
H4A_2 C4_2 H4B_2 108.6 . . ?
C5_2 C4_2 N1_2 107(2) . . ?
C5_2 C4_2 H4A_2 110.3 . . ?
C5_2 C4_2 H4B_2 110.3 . . ?
N2_2 C5_2 H5A_2 109.5 . . ?
N2_2 C5_2 H5B_2 109.5 . . ?
C4_2 C5_2 N2_2 111(2) . . ?
C4_2 C5_2 H5A_2 109.5 . . ?
C4_2 C5_2 H5B_2 109.5 . . ?
H5A_2 C5_2 H5B_2 108.1 . . ?
N1_2 C6_2 H6A_2 109.2 . . ?
N1_2 C6_2 H6B_2 109.2 . . ?
H6A_2 C6_2 H6B_2 107.9 . . ?
C7_2 C6_2 N1_2 112(2) . . ?
C7_2 C6_2 H6A_2 109.2 . . ?
C7_2 C6_2 H6B_2 109.2 . . ?
N2_2 C7_2 H7A_2 110.5 . . ?
N2_2 C7_2 H7B_2 110.5 . . ?
C6_2 C7_2 N2_2 106(2) . . ?
C6_2 C7_2 H7A_2 110.5 . . ?
C6_2 C7_2 H7B_2 110.5 . . ?
H7A_2 C7_2 H7B_2 108.7 . . ?
N1_2 C8_2 H8A_2 109.5 . . ?
N1_2 C8_2 H8B_2 109.5 . . ?
N1_2 C8_2 C9_2 111(2) . . ?
H8A_2 C8_2 H8B_2 108.1 . . ?
C9_2 C8_2 H8A_2 109.5 . . ?
C9_2 C8_2 H8B_2 109.5 . . ?
N2_2 C9_2 H9A_2 110.1 . . ?
N2_2 C9_2 H9B_2 110.1 . . ?
C8_2 C9_2 N2_2 108(2) . . ?
C8_2 C9_2 H9A_2 110.1 . . ?
C8_2 C9_2 H9B_2 110.1 . . ?
H9A_2 C9_2 H9B_2 108.4 . . ?
C3_3 N1_3 C4_3 109(2) . . ?
C6_3 N1_3 C3_3 111(2) . . ?
C6_3 N1_3 C4_3 106(2) . . ?
C8_3 N1_3 C3_3 108.7(19) . . ?
C8_3 N1_3 C4_3 115(2) . . ?
C8_3 N1_3 C6_3 107(2) . . ?
C5_3 N2_3 H2_3 109.2 . . ?
C5_3 N2_3 C7_3 108(2) . . ?
C7_3 N2_3 H2_3 109.2 . . ?
C9_3 N2_3 H2_3 109.2 . . ?
C9_3 N2_3 C5_3 110(2) . . ?
C9_3 N2_3 C7_3 111(2) . . ?
H1A_3 C1_3 H1B_3 109.5 . . ?
H1A_3 C1_3 H1C_3 109.5 . . ?
H1B_3 C1_3 H1C_3 109.5 . . ?
C2_3 C1_3 H1A_3 110.7 . . ?
C2_3 C1_3 H1B_3 109.1 . . ?
C2_3 C1_3 H1C_3 108.6 . . ?
C1_3 C2_3 H2A_3 110.1 . . ?
C1_3 C2_3 H2B_3 110.1 . . ?
H2A_3 C2_3 H2B_3 108.4 . . ?
C3_3 C2_3 C1_3 108(3) . . ?
C3_3 C2_3 H2A_3 110.1 . . ?
C3_3 C2_3 H2B_3 110.1 . . ?
N1_3 C3_3 H3A_3 107.4 . . ?
N1_3 C3_3 H3B_3 107.4 . . ?
C2_3 C3_3 N1_3 120(2) . . ?
C2_3 C3_3 H3A_3 107.4 . . ?
C2_3 C3_3 H3B_3 107.4 . . ?
H3A_3 C3_3 H3B_3 106.9 . . ?
N1_3 C4_3 H4A_3 110.3 . . ?
N1_3 C4_3 H4B_3 110.3 . . ?
H4A_3 C4_3 H4B_3 108.6 . . ?
C5_3 C4_3 N1_3 107(2) . . ?
C5_3 C4_3 H4A_3 110.3 . . ?
C5_3 C4_3 H4B_3 110.3 . . ?
N2_3 C5_3 H5A_3 109.6 . . ?
N2_3 C5_3 H5B_3 109.6 . . ?
C4_3 C5_3 N2_3 110(2) . . ?
C4_3 C5_3 H5A_3 109.6 . . ?
C4_3 C5_3 H5B_3 109.6 . . ?
H5A_3 C5_3 H5B_3 108.1 . . ?
N1_3 C6_3 H6A_3 109.2 . . ?
N1_3 C6_3 H6B_3 109.2 . . ?
N1_3 C6_3 C7_3 112(2) . . ?
H6A_3 C6_3 H6B_3 107.9 . . ?
C7_3 C6_3 H6A_3 109.2 . . ?
C7_3 C6_3 H6B_3 109.2 . . ?
N2_3 C7_3 H7A_3 110.6 . . ?
N2_3 C7_3 H7B_3 110.6 . . ?
C6_3 C7_3 N2_3 106(2) . . ?
C6_3 C7_3 H7A_3 110.6 . . ?
C6_3 C7_3 H7B_3 110.6 . . ?
H7A_3 C7_3 H7B_3 108.7 . . ?
N1_3 C8_3 H8A_3 109.5 . . ?
N1_3 C8_3 H8B_3 109.5 . . ?
N1_3 C8_3 C9_3 111(2) . . ?
H8A_3 C8_3 H8B_3 108.1 . . ?
C9_3 C8_3 H8A_3 109.5 . . ?
C9_3 C8_3 H8B_3 109.5 . . ?
N2_3 C9_3 H9A_3 109.9 . . ?
N2_3 C9_3 H9B_3 109.9 . . ?
C8_3 C9_3 N2_3 109(2) . . ?
C8_3 C9_3 H9A_3 109.9 . . ?
C8_3 C9_3 H9B_3 109.9 . . ?
H9A_3 C9_3 H9B_3 108.3 . . ?

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_1 C4_1 C5_1 N2_1 -16(4) . . . . ?
N1_1 C6_1 C7_1 N2_1 -17(4) . . . . ?
N1_1 C8_1 C9_1 N2_1 -23(4) . . . . ?
C1_1 C2_1 C3_1 N1_1 177(3) . . . . ?
C3_1 N1_1 C4_1 C5_1 -169(3) . . . . ?
C3_1 N1_1 C6_1 C7_1 -168(3) . . . . ?
C3_1 N1_1 C8_1 C9_1 -169(3) . . . . ?
C4_1 N1_1 C3_1 C2_1 -63(4) . . . . ?
C4_1 N1_1 C6_1 C7_1 72(3) . . . . ?
C4_1 N1_1 C8_1 C9_1 -44(3) . . . . ?
C5_1 N2_1 C7_1 C6_1 -51(3) . . . . ?
C5_1 N2_1 C9_1 C8_1 72(3) . . . . ?
C6_1 N1_1 C3_1 C2_1 -179(4) . . . . ?
C6_1 N1_1 C4_1 C5_1 -51(3) . . . . ?
C6_1 N1_1 C8_1 C9_1 73(3) . . . . ?
C7_1 N2_1 C5_1 C4_1 72(3) . . . . ?
C7_1 N2_1 C9_1 C8_1 -46(3) . . . . ?
C8_1 N1_1 C3_1 C2_1 64(4) . . . . ?
C8_1 N1_1 C4_1 C5_1 67(3) . . . . ?
C8_1 N1_1 C6_1 C7_1 -49(4) . . . . ?
C9_1 N2_1 C5_1 C4_1 -47(4) . . . . ?
C9_1 N2_1 C7_1 C6_1 67(3) . . . . ?
N1_2 C4_2 C5_2 N2_2 4(4) . . . . ?
N1_2 C6_2 C7_2 N2_2 -2(4) . . . . ?
N1_2 C8_2 C9_2 N2_2 -9(4) . . . . ?
C1_2 C2_2 C3_2 N1_2 178(3) . . . . ?
C3_2 N1_2 C4_2 C5_2 178(3) . . . . ?
C3_2 N1_2 C6_2 C7_2 -180(3) . . . . ?
C3_2 N1_2 C8_2 C9_2 -175(3) . . . . ?
C4_2 N1_2 C3_2 C2_2 52(4) . . . . ?
C4_2 N1_2 C6_2 C7_2 64(3) . . . . ?
C4_2 N1_2 C8_2 C9_2 -51(4) . . . . ?
C5_2 N2_2 C7_2 C6_2 -61(3) . . . . ?
C5_2 N2_2 C9_2 C8_2 66(3) . . . . ?
C6_2 N1_2 C3_2 C2_2 -62(4) . . . . ?
C6_2 N1_2 C4_2 C5_2 -64(3) . . . . ?
C6_2 N1_2 C8_2 C9_2 66(3) . . . . ?
C7_2 N2_2 C5_2 C4_2 59(4) . . . . ?
C7_2 N2_2 C9_2 C8_2 -54(3) . . . . ?
C8_2 N1_2 C3_2 C2_2 179(3) . . . . ?
C8_2 N1_2 C4_2 C5_2 54(4) . . . . ?
C8_2 N1_2 C6_2 C7_2 -60(4) . . . . ?
C9_2 N2_2 C5_2 C4_2 -62(3) . . . . ?
C9_2 N2_2 C7_2 C6_2 59(3) . . . . ?
N1_3 C4_3 C5_3 N2_3 11(4) . . . . ?
N1_3 C6_3 C7_3 N2_3 9(4) . . . . ?
N1_3 C8_3 C9_3 N2_3 1(5) . . . . ?
C1_3 C2_3 C3_3 N1_3 -173(4) . . . . ?
C3_3 N1_3 C4_3 C5_3 173(3) . . . . ?
C3_3 N1_3 C6_3 C7_3 175(3) . . . . ?
C3_3 N1_3 C8_3 C9_3 180(3) . . . . ?
C4_3 N1_3 C3_3 C2_3 56(5) . . . . ?
C4_3 N1_3 C6_3 C7_3 56(4) . . . . ?
C4_3 N1_3 C8_3 C9_3 -57(4) . . . . ?
C5_3 N2_3 C7_3 C6_3 -67(3) . . . . ?
C5_3 N2_3 C9_3 C8_3 59(4) . . . . ?
C6_3 N1_3 C3_3 C2_3 -60(5) . . . . ?
C6_3 N1_3 C4_3 C5_3 -68(3) . . . . ?
C6_3 N1_3 C8_3 C9_3 60(4) . . . . ?
C7_3 N2_3 C5_3 C4_3 55(4) . . . . ?
C7_3 N2_3 C9_3 C8_3 -61(4) . . . . ?
C8_3 N1_3 C3_3 C2_3 -178(4) . . . . ?
C8_3 N1_3 C4_3 C5_3 50(4) . . . . ?
C8_3 N1_3 C6_3 C7_3 -67(4) . . . . ?
C9_3 N2_3 C5_3 C4_3 -66(4) . . . . ?
C9_3 N2_3 C7_3 C6_3 53(4) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.693(4)
2 0.307(4)

####################################################################### 
# 
# 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_mn438k
_database_code_depnum_ccdc_archive 'CCDC 2467491'
loop_
_audit_author_name
_audit_author_address
'Lu Zhai'
;Nanjing Tech University
China
;
_audit_update_record             
;
2025-12-11 deposited with the CCDC.	2026-01-12 downloaded from the CCDC.
;
_audit_creation_date             2025-12-11
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2025/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C9 H20 N2, Br4 Mn'
_chemical_formula_sum            'C9 H20 Br4 Mn N2'
_chemical_formula_weight         530.85
_chemical_absolute_configuration ad
_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      trigonal
_space_group_IT_number           158
_space_group_name_H-M_alt        'P 3 c 1'
_space_group_name_Hall           'P 3 -2"c'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'-y, -x, z+1/2'
'-x+y, y, z+1/2'
'x, x-y, z+1/2'

_cell_length_a                   14.4907(16)
_cell_length_b                   14.4907(16)
_cell_length_c                   13.6423(18)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     2480.8(6)
_cell_formula_units_Z            6
_cell_measurement_reflns_used    2533
_cell_measurement_temperature    438(2)
_cell_measurement_theta_max      22.122
_cell_measurement_theta_min      2.809
_shelx_estimated_absorpt_T_max   0.393
_shelx_estimated_absorpt_T_min   0.303
_exptl_absorpt_coefficient_mu    10.442
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.2542
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1351 before and 0.0742 after correction.
The Ratio of minimum to maximum transmission is 0.3409.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    2.132
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1518
_exptl_crystal_mounting_method   
;
 Crystals were removed from the crystallisation vial and immediately coated
 with PDMS (polydimethylsiloxane/Dimethicone, CAS: 9006-65-9 on a glass slide.
 A suitable single crystal was selected and mounted on a glass fiber using
 vacuum silicone grease as adhesive. The glass fiber with single crystal was
 mounted on copper pin with solid paraffin. Operator: DJ_Tokyo.
;
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.11
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0817
_diffrn_reflns_av_unetI/netI     0.0644
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            18760
_diffrn_reflns_point_group_measured_fraction_full 0.980
_diffrn_reflns_point_group_measured_fraction_max 0.978
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.369
_diffrn_reflns_theta_min         2.811
_diffrn_ambient_temperature      438(2)
_diffrn_detector                 'Bruker PHOTON-II area detector'
_diffrn_detector_area_resol_mean 7.4
_diffrn_detector_type            'CMOS-PHOTONII area detector'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker PHOTON-II area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          X-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_target            Mo
_reflns_Friedel_coverage         0.954
_reflns_Friedel_fraction_full    0.962
_reflns_Friedel_fraction_max     0.958
_reflns_number_gt                1410
_reflns_number_total             3307
_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       'SAINT V8.40B (Bruker, 2016)'
_computing_data_collection       'Bruker D8 Venture diffractometer'
_computing_data_reduction        'SAINT V8.40B (Bruker, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2025/1 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.647
_refine_diff_density_min         -0.829
_refine_diff_density_rms         0.132
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.20(11)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     247
_refine_ls_number_reflns         3307
_refine_ls_number_restraints     550
_refine_ls_R_factor_all          0.1841
_refine_ls_R_factor_gt           0.0954
_refine_ls_restrained_S_all      0.997
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1079P)²+15.8492P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2630
_refine_ls_wR_factor_ref         0.3199
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.80(11)
 0.20(11)
2. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3. Restrained distances
 N1-C1 = N1-C3 = N1-C5 = N2-C6 = N2-C4 = N2-C2 = N2-C7
 1.47 with sigma of 0.01
 C2-C1 = C4-C3 = C6-C5 = C8-C7 = C9-C8
 1.54 with sigma of 0.01
 C7-C9
 2.515 with sigma of 0.02
 C2-C4 = C2-C6 = C4-C6 = C7-C2 = C7-C4 = C7-C6
 2.401 with sigma of 0.02
 N1-C2 = N1-C4 = N1-C6 = N2-C1 = N2-C3 = N2-C5
 2.458 with sigma of 0.02
 C1-C3 = C1-C5 = C3-C5
 2.401 with sigma of 0.02
4. Uiso/Uaniso restraints and constraints
C1 \\sim C2 \\sim C3 \\sim C4 \\sim C5 \\sim C6 \\sim C7 \\sim C8 \\sim C9
\\sim C1A \\sim C2A \\sim C3A \\sim C4A \\sim C5A \\sim C6A \\sim C7A \\sim C8A
\\sim C9A \\sim N1 \\sim N2 \\sim N1A \\sim N2A: within 2A with sigma of 0.01
and sigma for terminal atoms of 0.02 within 2A
Mn2 \\sim Br3 \\sim Br4: within 3A with sigma of 0.01 and sigma for terminal
atoms of 0.02 within 3A
Uanis(C1) \\sim Ueq, Uanis(C2) \\sim Ueq, Uanis(C3) \\sim Ueq, Uanis(C4) \\sim
Ueq, Uanis(C5) \\sim Ueq, Uanis(C6) \\sim Ueq, Uanis(C7) \\sim Ueq, Uanis(C8)
\\sim Ueq, Uanis(C9) \\sim Ueq, Uanis(C1A) \\sim Ueq, Uanis(C2A) \\sim Ueq,
Uanis(C3A) \\sim Ueq, Uanis(C4A) \\sim Ueq, Uanis(C5A) \\sim Ueq, Uanis(C6A)
\\sim Ueq, Uanis(C7A) \\sim Ueq, Uanis(C8A) \\sim Ueq, Uanis(C9A) \\sim Ueq,
Uanis(N1) \\sim Ueq, Uanis(N2) \\sim Ueq, Uanis(N1A) \\sim Ueq, Uanis(N2A)
\\sim Ueq: with sigma of 0.02 and sigma for terminal atoms of 0.04
5. Same fragment restrains
{N1A, N2A, C1A, C2A, C3A, C4A, C5A, C6A, C7A, C8A, C9A} sigma for 1-2: 0.01,
1-3: 0.01
as in
{N1, N2, C1, C2, C3, C4, C5, C6, C7, C8, C9}
6. Others
 Sof(N1A)=Sof(H1AA)=Sof(N2A)=Sof(C1A)=Sof(H1AB)=Sof(H1AC)=Sof(C2A)=Sof(H2AA)=
 Sof(H2AB)=Sof(C3A)=Sof(H3AA)=Sof(H3AB)=Sof(C4A)=Sof(H4AA)=Sof(H4AB)=Sof(C5A)=
 Sof(H5AA)=Sof(H5AB)=Sof(C6A)=Sof(H6AA)=Sof(H6AB)=Sof(C7A)=Sof(H7AA)=Sof(H7AB)=
 Sof(C8A)=Sof(H8AA)=Sof(H8AB)=Sof(C9A)=Sof(H9AA)=Sof(H9AB)=Sof(H9AC)=1-FVAR(1)
 Sof(N1)=Sof(H1)=Sof(N2)=Sof(C1)=Sof(H1A)=Sof(H1B)=Sof(C2)=Sof(H2A)=Sof(H2B)=
 Sof(C3)=Sof(H3A)=Sof(H3B)=Sof(C4)=Sof(H4A)=Sof(H4B)=Sof(C5)=Sof(H5A)=Sof(H5B)=
 Sof(C6)=Sof(H6A)=Sof(H6B)=Sof(C7)=Sof(H7A)=Sof(H7B)=Sof(C8)=Sof(H8A)=Sof(H8B)=
 Sof(C9)=Sof(H9A)=Sof(H9B)=Sof(H9C)=FVAR(1)
7.a Riding coordinates:
 C9A(H9AA,H9AB,H9AC)
7.b Ternary CH refined with riding coordinates:
 N1(H1), N1A(H1AA)
7.c Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C2(H2A,H2B), C3(H3A,H3B), C4(H4A,H4B), C5(H5A,H5B), C6(H6A,H6B),
 C7(H7A,H7B), C8(H8A,H8B), C1A(H1AB,H1AC), C2A(H2AA,H2AB), C3A(H3AA,H3AB),
 C4A(H4AA,H4AB), C5A(H5AA,H5AB), C6A(H6AA,H6AB), C7A(H7AA,H7AB), C8A(H8AA,H8AB)
7.d Idealised Me refined as rotating group:
 C9(H9A,H9B,H9C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
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 0.3319(6) 0.5035(4) -0.0607(12) 0.1093(15) Uani 1 1 d . . . . .
Br2 Br 0.333333 0.666667 0.1827(13) 0.119(2) Uani 1 3 d S T P . .
Mn1 Mn 0.333333 0.666667 -0.0006(13) 0.070(2) Uani 1 3 d S T P . .
Br3 Br 0.5047(4) 0.3396(5) -0.0607(12) 0.1086(15) Uani 1 1 d . U . . .
Br4 Br 0.666667 0.333333 0.1751(13) 0.126(3) Uani 1 3 d S TU P . .
Mn2 Mn 0.666667 0.333333 -0.0108(13) 0.071(2) Uani 1 3 d S TU P . .
Br5 Br 0.1596(3) 0.1660(3) -0.0560(11) 0.0908(14) Uani 1 1 d . . . . .
Br6 Br 0.000000 0.000000 0.1830(12) 0.116(3) Uani 1 3 d S T P . .
Mn3 Mn 0.000000 0.000000 0.0020(13) 0.068(2) Uani 1 3 d S T P . .
N1 N 0.342(4) 0.340(4) 0.137(3) 0.178(11) Uani 0.53(2) 1 d D U P A 1
H1 H 0.355187 0.349482 0.066409 0.214 Uiso 0.53(2) 1 calc R U P A 1
N2 N 0.307(3) 0.315(3) 0.319(2) 0.180(11) Uani 0.53(2) 1 d D U P A 1
C1 C 0.341(6) 0.242(5) 0.169(4) 0.179(12) Uani 0.53(2) 1 d D U P A 1
H1A H 0.411545 0.250801 0.161249 0.214 Uiso 0.53(2) 1 calc R U P A 1
H1B H 0.291574 0.182180 0.129255 0.214 Uiso 0.53(2) 1 calc R U P A 1
C2 C 0.307(6) 0.221(4) 0.277(4) 0.180(11) Uani 0.53(2) 1 d D U P A 1
H2A H 0.236694 0.158994 0.282440 0.217 Uiso 0.53(2) 1 calc R U P A 1
H2B H 0.356462 0.206521 0.313435 0.217 Uiso 0.53(2) 1 calc R U P A 1
C3 C 0.239(4) 0.332(7) 0.160(3) 0.180(12) Uani 0.53(2) 1 d D U P A 1
H3A H 0.181846 0.268914 0.129278 0.216 Uiso 0.53(2) 1 calc R U P A 1
H3B H 0.238054 0.393881 0.133306 0.216 Uiso 0.53(2) 1 calc R U P A 1
C4 C 0.223(4) 0.327(7) 0.271(3) 0.179(11) Uani 0.53(2) 1 d D U P A 1
H4A H 0.226090 0.391901 0.294191 0.215 Uiso 0.53(2) 1 calc R U P A 1
H4B H 0.153785 0.267355 0.287960 0.215 Uiso 0.53(2) 1 calc R U P A 1
C5 C 0.428(4) 0.431(4) 0.190(4) 0.180(12) Uani 0.53(2) 1 d D U P A 1
H5A H 0.427566 0.495522 0.173234 0.216 Uiso 0.53(2) 1 calc R U P A 1
H5B H 0.496308 0.439219 0.171182 0.216 Uiso 0.53(2) 1 calc R U P A 1
C6 C 0.411(4) 0.411(5) 0.301(4) 0.179(11) Uani 0.53(2) 1 d D U P A 1
H6A H 0.467738 0.401030 0.328307 0.215 Uiso 0.53(2) 1 calc R U P A 1
H6B H 0.413346 0.471440 0.333014 0.215 Uiso 0.53(2) 1 calc R U P A 1
C7 C 0.286(6) 0.298(6) 0.425(3) 0.181(11) Uani 0.53(2) 1 d D U P A 1
H7A H 0.208977 0.258604 0.431163 0.217 Uiso 0.53(2) 1 calc R U P A 1
H7B H 0.309026 0.368208 0.451997 0.217 Uiso 0.53(2) 1 calc R U P A 1
C8 C 0.327(8) 0.244(7) 0.497(4) 0.180(13) Uani 0.53(2) 1 d D U P A 1
H8A H 0.401441 0.268411 0.484296 0.216 Uiso 0.53(2) 1 calc R U P A 1
H8B H 0.286702 0.167686 0.489267 0.216 Uiso 0.53(2) 1 calc R U P A 1
C9 C 0.314(9) 0.274(8) 0.604(3) 0.168(19) Uani 0.53(2) 1 d D U P A 1
H9A H 0.250153 0.278398 0.608186 0.251 Uiso 0.53(2) 1 calc R U P A 1
H9B H 0.374364 0.342173 0.620293 0.251 Uiso 0.53(2) 1 calc R U P A 1
H9C H 0.309943 0.221030 0.648040 0.251 Uiso 0.53(2) 1 calc R U P A 1
N1A N 0.274(4) 0.267(4) 0.226(4) 0.181(11) Uani 0.47(2) 1 d D U P A 2
H1AA H 0.238234 0.225982 0.167248 0.217 Uiso 0.47(2) 1 calc R U P A 2
N2A N 0.368(3) 0.375(3) 0.377(3) 0.178(11) Uani 0.47(2) 1 d D U P A 2
C1A C 0.266(5) 0.365(5) 0.230(4) 0.179(11) Uani 0.47(2) 1 d D U P A 2
H1AB H 0.192822 0.346321 0.244065 0.215 Uiso 0.47(2) 1 calc R U P A 2
H1AC H 0.285673 0.401274 0.167103 0.215 Uiso 0.47(2) 1 calc R U P A 2
C2A C 0.341(6) 0.438(4) 0.311(4) 0.177(12) Uani 0.47(2) 1 d D U P A 2
H2AA H 0.405194 0.494940 0.281732 0.213 Uiso 0.47(2) 1 calc R U P A 2
H2AB H 0.306076 0.469674 0.347336 0.213 Uiso 0.47(2) 1 calc R U P A 2
C3A C 0.387(5) 0.296(6) 0.225(4) 0.180(11) Uani 0.47(2) 1 d D U P A 2
H3AA H 0.424044 0.346280 0.172577 0.216 Uiso 0.47(2) 1 calc R U P A 2
H3AB H 0.392040 0.232438 0.212768 0.216 Uiso 0.47(2) 1 calc R U P A 2
C4A C 0.438(4) 0.345(6) 0.324(5) 0.180(12) Uani 0.47(2) 1 d D U P A 2
H4AA H 0.447369 0.293932 0.362817 0.216 Uiso 0.47(2) 1 calc R U P A 2
H4AB H 0.507191 0.407582 0.314362 0.216 Uiso 0.47(2) 1 calc R U P A 2
C5A C 0.222(5) 0.205(4) 0.315(5) 0.180(11) Uani 0.47(2) 1 d D U P A 2
H5AA H 0.234117 0.144490 0.319143 0.216 Uiso 0.47(2) 1 calc R U P A 2
H5AB H 0.146019 0.177267 0.311305 0.216 Uiso 0.47(2) 1 calc R U P A 2
C6A C 0.269(5) 0.277(4) 0.405(4) 0.180(11) Uani 0.47(2) 1 d D U P A 2
H6AA H 0.217957 0.294713 0.431449 0.216 Uiso 0.47(2) 1 calc R U P A 2
H6AB H 0.284822 0.239329 0.455846 0.216 Uiso 0.47(2) 1 calc R U P A 2
C7A C 0.423(5) 0.438(5) 0.464(3) 0.182(14) Uani 0.47(2) 1 d D U P A 2
H7AA H 0.459226 0.511840 0.441989 0.219 Uiso 0.47(2) 1 calc R U P A 2
H7AB H 0.477879 0.421347 0.479065 0.219 Uiso 0.47(2) 1 calc R U P A 2
C8A C 0.372(7) 0.439(6) 0.564(4) 0.182(16) Uani 0.47(2) 1 d D U P A 2
H8AA H 0.312581 0.450749 0.553906 0.218 Uiso 0.47(2) 1 calc R U P A 2
H8AB H 0.424354 0.496026 0.604796 0.218 Uiso 0.47(2) 1 calc R U P A 2
C9A C 0.333(11) 0.330(8) 0.615(8) 0.168(17) Uani 0.47(2) 1 d D U P A 2
H9AA H 0.305179 0.273706 0.567554 0.252 Uiso 0.47(2) 1 d R U P A 2
H9AB H 0.278149 0.318886 0.660814 0.252 Uiso 0.47(2) 1 d R U P A 2
H9AC H 0.390989 0.330066 0.649864 0.252 Uiso 0.47(2) 1 d R U P A 2


_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 2.493(4) . ?
Br2 Mn1 2.501(10) . ?
Br3 Mn2 2.489(4) . ?
Br4 Mn2 2.535(12) . ?
Br5 Mn3 2.490(4) . ?
Br6 Mn3 2.469(10) . ?
N1 H1 0.9800 . ?
N1 C1 1.475(14) . ?
N1 C3 1.468(14) . ?
N1 C5 1.473(14) . ?
N2 C2 1.472(14) . ?
N2 C4 1.475(14) . ?
N2 C6 1.471(14) . ?
N2 C7 1.470(13) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C1 C2 1.537(14) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C3 C4 1.539(14) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C5 C6 1.540(14) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C7 C8 1.547(15) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C8 C9 1.550(15) . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
N1A H1AA 0.9800 . ?
N1A C1A 1.480(19) . ?
N1A C3A 1.468(19) . ?
N1A C5A 1.475(19) . ?
N2A C2A 1.475(19) . ?
N2A C4A 1.475(19) . ?
N2A C6A 1.472(19) . ?
N2A C7A 1.468(18) . ?
C1A H1AB 0.9700 . ?
C1A H1AC 0.9700 . ?
C1A C2A 1.541(19) . ?
C2A H2AA 0.9700 . ?
C2A H2AB 0.9700 . ?
C3A H3AA 0.9700 . ?
C3A H3AB 0.9700 . ?
C3A C4A 1.543(19) . ?
C4A H4AA 0.9700 . ?
C4A H4AB 0.9700 . ?
C5A H5AA 0.9700 . ?
C5A H5AB 0.9700 . ?
C5A C6A 1.542(19) . ?
C6A H6AA 0.9700 . ?
C6A H6AB 0.9700 . ?
C7A H7AA 0.9700 . ?
C7A H7AB 0.9700 . ?
C7A C8A 1.55(2) . ?
C8A H8AA 0.9700 . ?
C8A H8AB 0.9700 . ?
C8A C9A 1.55(2) . ?
C9A H9AA 0.9603 . ?
C9A H9AB 0.9596 . ?
C9A H9AC 0.9604 . ?

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 109.8(2) 3_565 2_665 ?
Br1 Mn1 Br1 109.8(2) 3_565 . ?
Br1 Mn1 Br1 109.8(2) 2_665 . ?
Br1 Mn1 Br2 109.2(2) 2_665 . ?
Br1 Mn1 Br2 109.2(2) . . ?
Br1 Mn1 Br2 109.2(2) 3_565 . ?
Br3 Mn2 Br3 112.8(2) 2_655 3_665 ?
Br3 Mn2 Br3 112.8(2) 2_655 . ?
Br3 Mn2 Br3 112.8(2) 3_665 . ?
Br3 Mn2 Br4 105.9(2) 2_655 . ?
Br3 Mn2 Br4 105.9(2) . . ?
Br3 Mn2 Br4 105.9(2) 3_665 . ?
Br5 Mn3 Br5 110.4(2) . 2 ?
Br5 Mn3 Br5 110.4(2) 3 2 ?
Br5 Mn3 Br5 110.4(2) 3 . ?
Br6 Mn3 Br5 108.5(2) . 2 ?
Br6 Mn3 Br5 108.5(2) . 3 ?
Br6 Mn3 Br5 108.5(2) . . ?
C1 N1 H1 109.6 . . ?
C3 N1 H1 109.6 . . ?
C3 N1 C1 110.3(19) . . ?
C3 N1 C5 109.7(19) . . ?
C5 N1 H1 109.6 . . ?
C5 N1 C1 108.0(19) . . ?
C2 N2 C4 108.8(18) . . ?
C6 N2 C2 109.6(18) . . ?
C6 N2 C4 109.1(18) . . ?
C7 N2 C2 109.3(18) . . ?
C7 N2 C4 109.5(18) . . ?
C7 N2 C6 110.6(18) . . ?
N1 C1 H1A 109.9 . . ?
N1 C1 H1B 109.9 . . ?
N1 C1 C2 108.9(15) . . ?
H1A C1 H1B 108.3 . . ?
C2 C1 H1A 109.9 . . ?
C2 C1 H1B 109.9 . . ?
N2 C2 C1 109.7(15) . . ?
N2 C2 H2A 109.7 . . ?
N2 C2 H2B 109.7 . . ?
C1 C2 H2A 109.7 . . ?
C1 C2 H2B 109.7 . . ?
H2A C2 H2B 108.2 . . ?
N1 C3 H3A 109.8 . . ?
N1 C3 H3B 109.8 . . ?
N1 C3 C4 109.5(15) . . ?
H3A C3 H3B 108.2 . . ?
C4 C3 H3A 109.8 . . ?
C4 C3 H3B 109.8 . . ?
N2 C4 C3 109.3(15) . . ?
N2 C4 H4A 109.8 . . ?
N2 C4 H4B 109.8 . . ?
C3 C4 H4A 109.8 . . ?
C3 C4 H4B 109.8 . . ?
H4A C4 H4B 108.3 . . ?
N1 C5 H5A 109.8 . . ?
N1 C5 H5B 109.8 . . ?
N1 C5 C6 109.3(15) . . ?
H5A C5 H5B 108.3 . . ?
C6 C5 H5A 109.8 . . ?
C6 C5 H5B 109.8 . . ?
N2 C6 C5 109.5(15) . . ?
N2 C6 H6A 109.8 . . ?
N2 C6 H6B 109.8 . . ?
C5 C6 H6A 109.8 . . ?
C5 C6 H6B 109.8 . . ?
H6A C6 H6B 108.2 . . ?
N2 C7 H7A 105.5 . . ?
N2 C7 H7B 105.5 . . ?
N2 C7 C8 127(4) . . ?
H7A C7 H7B 106.1 . . ?
C8 C7 H7A 105.5 . . ?
C8 C7 H7B 105.5 . . ?
C7 C8 H8A 109.9 . . ?
C7 C8 H8B 109.9 . . ?
C7 C8 C9 109(2) . . ?
H8A C8 H8B 108.3 . . ?
C9 C8 H8A 109.9 . . ?
C9 C8 H8B 109.9 . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C1A N1A H1AA 109.9 . . ?
C3A N1A H1AA 109.9 . . ?
C3A N1A C1A 110(2) . . ?
C3A N1A C5A 110(2) . . ?
C5A N1A H1AA 109.9 . . ?
C5A N1A C1A 107(2) . . ?
C2A N2A C4A 108(2) . . ?
C6A N2A C2A 109(2) . . ?
C6A N2A C4A 109(2) . . ?
C7A N2A C2A 109(2) . . ?
C7A N2A C4A 110(2) . . ?
C7A N2A C6A 111(2) . . ?
N1A C1A H1AB 110.0 . . ?
N1A C1A H1AC 110.0 . . ?
N1A C1A C2A 108.3(18) . . ?
H1AB C1A H1AC 108.4 . . ?
C2A C1A H1AB 110.0 . . ?
C2A C1A H1AC 110.0 . . ?
N2A C2A C1A 109.1(18) . . ?
N2A C2A H2AA 109.9 . . ?
N2A C2A H2AB 109.9 . . ?
C1A C2A H2AA 109.9 . . ?
C1A C2A H2AB 109.9 . . ?
H2AA C2A H2AB 108.3 . . ?
N1A C3A H3AA 109.9 . . ?
N1A C3A H3AB 109.9 . . ?
N1A C3A C4A 109.1(18) . . ?
H3AA C3A H3AB 108.3 . . ?
C4A C3A H3AA 109.9 . . ?
C4A C3A H3AB 109.8 . . ?
N2A C4A C3A 108.9(17) . . ?
N2A C4A H4AA 109.9 . . ?
N2A C4A H4AB 109.9 . . ?
C3A C4A H4AA 109.9 . . ?
C3A C4A H4AB 109.9 . . ?
H4AA C4A H4AB 108.3 . . ?
N1A C5A H5AA 109.9 . . ?
N1A C5A H5AB 109.9 . . ?
N1A C5A C6A 108.9(18) . . ?
H5AA C5A H5AB 108.3 . . ?
C6A C5A H5AA 109.9 . . ?
C6A C5A H5AB 109.9 . . ?
N2A C6A C5A 109.3(18) . . ?
N2A C6A H6AA 109.8 . . ?
N2A C6A H6AB 109.8 . . ?
C5A C6A H6AA 109.8 . . ?
C5A C6A H6AB 109.8 . . ?
H6AA C6A H6AB 108.3 . . ?
N2A C7A H7AA 105.5 . . ?
N2A C7A H7AB 105.5 . . ?
N2A C7A C8A 127(4) . . ?
H7AA C7A H7AB 106.1 . . ?
C8A C7A H7AA 105.5 . . ?
C8A C7A H7AB 105.5 . . ?
C7A C8A H8AA 109.9 . . ?
C7A C8A H8AB 109.9 . . ?
C7A C8A C9A 109(2) . . ?
H8AA C8A H8AB 108.3 . . ?
C9A C8A H8AA 109.9 . . ?
C9A C8A H8AB 109.9 . . ?
C8A C9A H9AA 110.0 . . ?
C8A C9A H9AB 108.1 . . ?
C8A C9A H9AC 110.3 . . ?
H9AA C9A H9AB 109.5 . . ?
H9AA C9A H9AC 109.4 . . ?
H9AB C9A H9AC 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
N1 C1 C2 N2 -11(7) . . . . ?
N1 C3 C4 N2 -9(7) . . . . ?
N1 C5 C6 N2 -8(7) . . . . ?
N2 C7 C8 C9 163(6) . . . . ?
C1 N1 C3 C4 64(4) . . . . ?
C1 N1 C5 C6 -56(5) . . . . ?
C2 N2 C4 C3 -55(5) . . . . ?
C2 N2 C6 C5 64(4) . . . . ?
C2 N2 C7 C8 38(8) . . . . ?
C3 N1 C1 C2 -53(5) . . . . ?
C3 N1 C5 C6 64(4) . . . . ?
C4 N2 C2 C1 66(4) . . . . ?
C4 N2 C6 C5 -55(5) . . . . ?
C4 N2 C7 C8 157(8) . . . . ?
C5 N1 C1 C2 67(4) . . . . ?
C5 N1 C3 C4 -55(5) . . . . ?
C6 N2 C2 C1 -53(5) . . . . ?
C6 N2 C4 C3 65(4) . . . . ?
C6 N2 C7 C8 -82(8) . . . . ?
C7 N2 C2 C1 -174(4) . . . . ?
C7 N2 C4 C3 -174(4) . . . . ?
C7 N2 C6 C5 -176(4) . . . . ?
N1A C1A C2A N2A -19(6) . . . . ?
N1A C3A C4A N2A -15(6) . . . . ?
N1A C5A C6A N2A -14(6) . . . . ?
N2A C7A C8A C9A 68(10) . . . . ?
C1A N1A C3A C4A 68(4) . . . . ?
C1A N1A C5A C6A -52(5) . . . . ?
C2A N2A C4A C3A -51(5) . . . . ?
C2A N2A C6A C5A 67(4) . . . . ?
C2A N2A C7A C8A 95(7) . . . . ?
C3A N1A C1A C2A -48(5) . . . . ?
C3A N1A C5A C6A 68(4) . . . . ?
C4A N2A C2A C1A 70(4) . . . . ?
C4A N2A C6A C5A -51(5) . . . . ?
C4A N2A C7A C8A -146(6) . . . . ?
C5A N1A C1A C2A 71(4) . . . . ?
C5A N1A C3A C4A -50(5) . . . . ?
C6A N2A C2A C1A -48(4) . . . . ?
C6A N2A C4A C3A 68(4) . . . . ?
C6A N2A C7A C8A -26(7) . . . . ?
C7A N2A C2A C1A -170(4) . . . . ?
C7A N2A C4A C3A -170(4) . . . . ?
C7A N2A C6A C5A -172(4) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.80(11)
2 0.20(11)

